Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_tetrahydrofuran.com Output=isavuconazole_2113413_B3LYP_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-73530.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= 73532. 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=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18271 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 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 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -1754.74690416 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95186 -24.70994 -24.70985 -19.19240 -14.42975 Alpha occ. eigenvalues -- -14.36868 -14.36447 -14.34843 -14.33227 -10.30143 Alpha occ. eigenvalues -- -10.28813 -10.27825 -10.27175 -10.26707 -10.26203 Alpha occ. eigenvalues -- -10.25866 -10.25345 -10.24980 -10.24738 -10.24404 Alpha occ. eigenvalues -- -10.23821 -10.23426 -10.22921 -10.22448 -10.22342 Alpha occ. eigenvalues -- -10.22026 -10.21512 -10.20614 -10.20108 -10.18130 Alpha occ. eigenvalues -- -8.01174 -5.97541 -5.97179 -5.96946 -1.22173 Alpha occ. eigenvalues -- -1.21623 -1.08390 -1.06857 -0.99642 -0.91954 Alpha occ. eigenvalues -- -0.91291 -0.88780 -0.87260 -0.85152 -0.83541 Alpha occ. eigenvalues -- -0.83285 -0.80775 -0.77574 -0.77446 -0.75126 Alpha occ. eigenvalues -- -0.74394 -0.72127 -0.67326 -0.66232 -0.63620 Alpha occ. eigenvalues -- -0.63415 -0.61959 -0.61278 -0.60412 -0.59554 Alpha occ. eigenvalues -- -0.57865 -0.56978 -0.55189 -0.54569 -0.53755 Alpha occ. eigenvalues -- -0.52794 -0.51754 -0.50571 -0.50037 -0.49351 Alpha occ. eigenvalues -- -0.48009 -0.47251 -0.46663 -0.46231 -0.45923 Alpha occ. eigenvalues -- -0.45014 -0.44726 -0.44536 -0.43739 -0.43528 Alpha occ. eigenvalues -- -0.43021 -0.42814 -0.42029 -0.41731 -0.41112 Alpha occ. eigenvalues -- -0.40976 -0.39011 -0.38832 -0.37781 -0.37524 Alpha occ. eigenvalues -- -0.37296 -0.36651 -0.36351 -0.35096 -0.34264 Alpha occ. eigenvalues -- -0.33611 -0.32425 -0.32083 -0.31473 -0.30697 Alpha occ. eigenvalues -- -0.29581 -0.28639 -0.28003 -0.27217 -0.26210 Alpha occ. eigenvalues -- 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0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000039 -0.000075 -0.000000 0.004894 2 F 0.000000 -0.000000 -0.000000 -0.000872 -0.000144 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018732 4 O 0.000000 0.000000 0.004637 0.008823 -0.000000 0.002897 5 H 0.000000 0.000000 -0.000164 0.000805 -0.000000 -0.000033 6 N 0.000000 -0.042732 -0.032121 0.000005 0.000000 -0.000000 7 N 0.000000 -0.049143 0.003646 -0.000041 -0.000000 -0.000006 8 N 0.000000 0.005615 -0.042743 0.000130 -0.000000 0.000019 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000395 10 N 0.894904 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398458 0.005254 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005960 0.386229 0.000644 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001612 -0.000652 0.000000 -0.001090 14 C 0.000000 0.000002 -0.000200 -0.010455 0.000011 -0.027051 15 C -0.000000 0.000003 0.000099 -0.045891 0.000511 -0.009256 16 C 0.000000 0.000004 0.000042 0.352506 0.005731 -0.000238 17 C 0.000000 0.000001 0.000000 -0.020439 -0.042910 0.000010 18 C -0.000000 0.000000 0.000000 0.006703 0.359030 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000039 -0.033797 0.000156 20 C 0.000000 -0.000000 -0.000004 0.004119 0.003064 0.000579 21 C -0.000000 -0.000000 0.000033 0.000566 0.000002 0.343299 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027962 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000037 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000445 25 C 0.001123 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005203 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041566 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.217925 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041632 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004745 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.714494 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.551502 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.517695 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.584035 -0.000149 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000149 0.592006 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.520597 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000220 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006453 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006639 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000100 -0.000001 -0.000000 0.000682 43 H -0.000000 0.000006 0.001253 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027749 0.000010 -0.000000 -0.000000 0.000112 -0.000022 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 0.013097 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002976 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004731 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027911 9 N 0.004403 -0.000007 0.000001 -0.000003 0.017585 0.000004 10 N 0.000000 -0.000001 0.000568 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000034 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004189 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364261 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027885 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006938 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000050 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 0.000089 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001682 21 C -0.000087 0.000000 0.000000 -0.000000 -0.000045 -0.000636 22 C 0.002175 -0.000003 -0.000000 0.000000 -0.000338 0.000065 23 C 0.354927 0.004972 0.000006 0.000001 0.000582 0.000000 24 C -0.005880 -0.012245 -0.000180 -0.000176 -0.013010 -0.000000 25 C -0.006052 -0.035747 0.002959 0.003160 -0.040595 -0.000000 26 C 0.002631 0.366518 -0.030060 0.000565 0.005050 0.000000 27 C 0.000096 -0.033366 0.373903 0.004455 0.000484 -0.000000 28 C 0.000000 0.003630 -0.040663 -0.041690 0.003768 0.000000 29 C 0.000003 0.000555 0.004370 0.374705 -0.036353 0.000000 30 C -0.000225 0.005065 0.000624 -0.030292 0.371663 0.000000 31 C 0.000000 -0.000220 -0.006453 -0.006639 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000682 37 H 0.485018 0.002314 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002314 0.581346 -0.005044 0.000016 -0.000144 0.000000 39 H -0.000002 -0.005044 0.563995 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.564909 -0.004922 0.000000 41 H -0.000010 -0.000144 0.000015 -0.004922 0.562440 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529063 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020400 43 1 S 0.001115 2 F -0.000000 3 F 0.000127 4 O -0.001497 5 H -0.000281 6 N 0.000107 7 N 0.002647 8 N -0.036018 9 N -0.000029 10 N 0.000000 11 C -0.000224 12 C -0.000972 13 C 0.377920 14 C -0.038423 15 C 0.005618 16 C 0.000009 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000020 21 C -0.002437 22 C 0.001255 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 0.001253 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020400 43 H 0.548381 Mulliken charges: 1 1 S 0.354024 2 F -0.300110 3 F -0.309271 4 O -0.566352 5 H 0.340753 6 N -0.494540 7 N -0.290914 8 N -0.270696 9 N -0.494211 10 N -0.519147 11 C 0.212766 12 C 0.291645 13 C -0.025975 14 C 0.185687 15 C 0.021744 16 C -0.199795 17 C 0.344910 18 C -0.178613 19 C -0.169922 20 C 0.295371 21 C -0.071522 22 C 0.089581 23 C -0.309255 24 C 0.291010 25 C 0.095698 26 C -0.130142 27 C -0.090590 28 C 0.100971 29 C -0.085273 30 C -0.112816 31 C 0.258311 32 H 0.130633 33 H 0.154869 34 H 0.120273 35 H 0.116653 36 H 0.172796 37 H 0.188439 38 H 0.122350 39 H 0.136107 40 H 0.135515 41 H 0.133819 42 H 0.163456 43 H 0.161764 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.354024 2 F -0.300110 3 F -0.309271 4 O -0.225600 6 N -0.494540 7 N -0.290914 8 N -0.270696 9 N -0.494211 10 N -0.519147 11 C 0.343399 12 C 0.446514 13 C 0.299245 14 C 0.185687 15 C 0.021744 16 C -0.079522 17 C 0.344910 18 C -0.061960 19 C -0.169922 20 C 0.295371 21 C 0.101274 22 C 0.089581 23 C -0.120816 24 C 0.291010 25 C 0.095698 26 C -0.007792 27 C 0.045517 28 C 0.100971 29 C 0.050241 30 C 0.021003 31 C 0.258311 Electronic spatial extent (au): = 102096.5667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0383 Y= -8.4302 Z= 5.2812 Tot= 9.9479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.1869 YY= -302.2343 ZZ= -193.8350 XY= -9.2177 XZ= 34.8745 YZ= -39.8866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5652 YY= -75.4822 ZZ= 32.9171 XY= -9.2177 XZ= 34.8745 YZ= -39.8866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.2463 YYY= -5494.2692 ZZZ= -5283.0379 XYY= -527.7655 XXY= -1401.8434 XXZ= -1161.8602 XZZ= 34.2244 YZZ= -2370.3726 YYZ= -2041.4970 XYZ= 180.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7898.5255 YYYY= -79258.5104 ZZZZ= -111995.6182 XXXY= -8376.8976 XXXZ= -5478.1096 YYYX= -10150.9163 YYYZ= -37815.5745 ZZZX= -1244.6743 ZZZY= -52455.6148 XXYY= -12404.9465 XXZZ= -12529.2306 YYZZ= -36094.3831 XXYZ= -9058.5200 YYXZ= -1015.8103 ZZXY= -147.8618 N-N= 2.786758113427D+03 E-N=-9.679447430261D+03 KE= 1.741324525709D+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 -0.001243887 0.001592799 0.004017394 2 9 -0.001651705 -0.002452191 -0.002624248 3 9 0.002675249 0.002366442 0.002439489 4 8 -0.002616963 0.001709398 -0.000114434 5 1 0.002758496 -0.000638508 -0.000141802 6 7 0.000372978 0.001295497 -0.002105511 7 7 -0.000020385 -0.001753698 -0.000148630 8 7 -0.000237584 -0.001961206 -0.001700523 9 7 -0.000423266 0.000212021 0.001940877 10 7 -0.000236420 0.000366957 0.000865677 11 6 0.000855059 0.001357768 -0.003018604 12 6 -0.001370959 0.000534832 0.005067698 13 6 0.000678319 0.000579319 0.003655158 14 6 -0.001565711 -0.004017244 -0.001260384 15 6 0.002096037 0.000621630 0.002149176 16 6 0.000466486 -0.001243594 -0.001385664 17 6 0.001054472 0.003089315 0.002944487 18 6 -0.000833854 -0.005272777 0.000113426 19 6 0.002513690 0.011401812 0.002015150 20 6 -0.005820273 -0.007509299 -0.005851844 21 6 0.000157620 0.000136139 0.001602636 22 6 0.000420794 -0.002700443 -0.001739344 23 6 0.001599929 -0.003037603 -0.004827889 24 6 -0.000015525 0.004556369 -0.000639606 25 6 -0.000272166 0.000290597 0.000664065 26 6 0.000274055 -0.001784617 -0.000332819 27 6 -0.000255890 -0.000757636 0.001370372 28 6 0.000317220 -0.000637510 -0.001077733 29 6 -0.000184226 0.002047584 0.000061812 30 6 0.000015891 0.000366998 -0.000144590 31 6 0.000380161 -0.000490876 -0.001444476 32 1 0.000024642 0.000022483 0.000045654 33 1 0.000109183 0.000627934 0.000193386 34 1 -0.000325264 0.000306869 0.000813133 35 1 0.000187430 -0.000020578 -0.000375975 36 1 0.000282015 0.000019903 -0.000043922 37 1 0.000224548 0.000058975 -0.000432279 38 1 -0.000224366 0.000758105 0.000408565 39 1 0.000178572 -0.000040123 -0.000744366 40 1 0.000160120 -0.000405858 -0.000476993 41 1 -0.000239684 0.000191781 0.000771791 42 1 0.000056705 -0.000555061 0.000290314 43 1 -0.000321544 0.000767293 -0.000798624 ------------------------------------------------------------------- Cartesian Forces: Max 0.011401812 RMS 0.002126865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006963015 RMS 0.001122782 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 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=-1.08126248D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03405235 RMS(Int)= 0.00053347 Iteration 2 RMS(Cart)= 0.00083508 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00161 0.00000 -0.00609 -0.00609 3.38857 R2 3.23247 -0.00455 0.00000 -0.01321 -0.01321 3.21926 R3 2.54876 0.00388 0.00000 0.00701 0.00701 2.55577 R4 2.58643 0.00432 0.00000 0.00841 0.00841 2.59484 R5 1.83702 -0.00260 0.00000 -0.00490 -0.00490 1.83212 R6 2.69158 -0.00106 0.00000 -0.00252 -0.00252 2.68906 R7 2.57972 0.00007 0.00000 0.00050 0.00050 2.58022 R8 2.49462 0.00386 0.00000 0.00634 0.00634 2.50096 R9 2.57790 0.00097 0.00000 0.00152 0.00152 2.57942 R10 2.50041 0.00039 0.00000 0.00072 0.00072 2.50113 R11 2.56245 -0.00279 0.00000 -0.00544 -0.00544 2.55701 R12 2.73351 0.00146 0.00000 0.00377 0.00377 2.73727 R13 2.53464 0.00105 0.00000 0.00191 0.00191 2.53655 R14 2.55185 -0.00223 0.00000 -0.00399 -0.00399 2.54787 R15 2.19851 0.00097 0.00000 0.00077 0.00077 2.19928 R16 2.04391 -0.00003 0.00000 -0.00007 -0.00007 2.04384 R17 2.04180 -0.00045 0.00000 -0.00124 -0.00124 2.04057 R18 2.94313 -0.00003 0.00000 -0.00011 -0.00011 2.94302 R19 2.05653 -0.00048 0.00000 -0.00138 -0.00138 2.05515 R20 2.06773 -0.00111 0.00000 -0.00323 -0.00323 2.06450 R21 2.98072 0.00028 0.00000 0.00109 0.00109 2.98181 R22 2.80193 -0.00014 0.00000 -0.00042 -0.00042 2.80151 R23 2.64879 -0.00069 0.00000 -0.00174 -0.00176 2.64703 R24 2.64386 0.00063 0.00000 0.00146 0.00146 2.64531 R25 2.62879 -0.00040 0.00000 -0.00114 -0.00115 2.62764 R26 2.04673 -0.00034 0.00000 -0.00096 -0.00096 2.04577 R27 2.64931 0.00039 0.00000 0.00078 0.00078 2.65010 R28 2.59689 0.00432 0.00000 0.00879 0.00881 2.60570 R29 2.05678 0.00009 0.00000 0.00026 0.00026 2.05704 R30 2.57961 0.00157 0.00000 0.00328 0.00330 2.58291 R31 2.62325 -0.00186 0.00000 -0.00390 -0.00390 2.61935 R32 2.04842 0.00001 0.00000 0.00004 0.00004 2.04846 R33 2.64031 0.00313 0.00000 0.00676 0.00676 2.64707 R34 2.04286 -0.00032 0.00000 -0.00090 -0.00090 2.04196 R35 2.78982 -0.00008 0.00000 -0.00023 -0.00023 2.78960 R36 2.65508 0.00040 0.00000 0.00089 0.00089 2.65597 R37 2.65602 0.00071 0.00000 0.00157 0.00157 2.65760 R38 2.62435 -0.00050 0.00000 -0.00103 -0.00103 2.62331 R39 2.05121 -0.00082 0.00000 -0.00232 -0.00232 2.04888 R40 2.65513 0.00047 0.00000 0.00106 0.00106 2.65619 R41 2.05031 -0.00057 0.00000 -0.00160 -0.00160 2.04871 R42 2.65548 0.00043 0.00000 0.00096 0.00096 2.65644 R43 2.70837 -0.00060 0.00000 -0.00148 -0.00148 2.70689 R44 2.62409 -0.00086 0.00000 -0.00183 -0.00183 2.62226 R45 2.05053 -0.00049 0.00000 -0.00137 -0.00137 2.04916 R46 2.04827 -0.00050 0.00000 -0.00141 -0.00141 2.04686 A1 1.54789 -0.00003 0.00000 -0.00057 -0.00059 1.54729 A2 1.89215 0.00206 0.00000 0.01279 0.01279 1.90494 A3 1.78737 0.00090 0.00000 0.00534 0.00534 1.79271 A4 1.78223 0.00190 0.00000 0.00708 0.00708 1.78931 A5 1.90994 -0.00013 0.00000 -0.00142 -0.00142 1.90852 A6 2.10594 0.00130 0.00000 0.00564 0.00564 2.11159 A7 2.26689 -0.00117 0.00000 -0.00419 -0.00419 2.26270 A8 1.96773 -0.00126 0.00000 -0.00470 -0.00471 1.96302 A9 2.01585 -0.00220 0.00000 -0.00893 -0.00893 2.00692 A10 2.14728 0.00114 0.00000 0.00469 0.00469 2.15197 A11 2.12003 0.00107 0.00000 0.00425 0.00425 2.12428 A12 1.92937 -0.00046 0.00000 -0.00206 -0.00207 1.92730 A13 2.21163 0.00071 0.00000 0.00400 0.00400 2.21563 A14 2.14218 -0.00025 0.00000 -0.00193 -0.00193 2.14025 A15 1.97658 -0.00149 0.00000 -0.00668 -0.00667 1.96991 A16 1.87219 0.00063 0.00000 0.00384 0.00384 1.87603 A17 1.90807 0.00023 0.00000 -0.00056 -0.00056 1.90751 A18 1.91521 0.00037 0.00000 0.00218 0.00218 1.91739 A19 1.87827 0.00063 0.00000 0.00294 0.00293 1.88120 A20 1.91326 -0.00037 0.00000 -0.00175 -0.00175 1.91151 A21 1.82967 -0.00002 0.00000 0.00053 0.00056 1.83023 A22 1.94179 0.00018 0.00000 0.00640 0.00639 1.94819 A23 1.94953 0.00075 0.00000 0.00808 0.00807 1.95760 A24 1.93193 0.00016 0.00000 -0.00240 -0.00243 1.92950 A25 1.94615 -0.00110 0.00000 -0.01119 -0.01120 1.93495 A26 1.86633 0.00003 0.00000 -0.00143 -0.00150 1.86483 A27 2.09704 -0.00048 0.00000 -0.00164 -0.00163 2.09541 A28 2.11632 0.00112 0.00000 0.00473 0.00474 2.12106 A29 2.06837 -0.00064 0.00000 -0.00312 -0.00313 2.06524 A30 2.08668 -0.00085 0.00000 -0.00503 -0.00509 2.08159 A31 2.12902 0.00002 0.00000 0.00043 0.00040 2.12942 A32 2.06507 0.00085 0.00000 0.00564 0.00561 2.07068 A33 2.06948 -0.00115 0.00000 -0.00378 -0.00382 2.06566 A34 2.08912 0.00018 0.00000 0.00146 0.00142 2.09054 A35 2.12267 0.00099 0.00000 0.00328 0.00324 2.12591 A36 2.03949 0.00263 0.00000 0.01213 0.01212 2.05161 A37 2.08319 -0.00139 0.00000 -0.00607 -0.00614 2.07705 A38 2.15802 -0.00121 0.00000 -0.00491 -0.00497 2.15304 A39 2.14886 -0.00696 0.00000 -0.02679 -0.02672 2.12214 A40 2.07200 -0.00209 0.00000 -0.00848 -0.00849 2.06351 A41 2.11403 -0.00274 0.00000 -0.01110 -0.01111 2.10292 A42 2.09611 0.00483 0.00000 0.01967 0.01970 2.11581 A43 2.23966 0.00026 0.00000 0.00117 0.00116 2.24081 A44 2.03987 -0.00025 0.00000 -0.00132 -0.00133 2.03854 A45 2.00363 -0.00000 0.00000 0.00022 0.00021 2.00384 A46 1.95904 0.00104 0.00000 0.00412 0.00411 1.96315 A47 2.19114 0.00018 0.00000 0.00060 0.00059 2.19173 A48 2.13221 -0.00122 0.00000 -0.00501 -0.00502 2.12719 A49 1.94897 0.00062 0.00000 0.00255 0.00253 1.95150 A50 2.10114 -0.00067 0.00000 -0.00353 -0.00353 2.09761 A51 2.23305 0.00005 0.00000 0.00094 0.00094 2.23399 A52 2.00107 -0.00036 0.00000 -0.00135 -0.00136 1.99971 A53 2.08952 0.00102 0.00000 0.00404 0.00404 2.09356 A54 2.19255 -0.00066 0.00000 -0.00266 -0.00265 2.18989 A55 2.12657 -0.00116 0.00000 -0.00470 -0.00470 2.12188 A56 2.08385 0.00035 0.00000 0.00134 0.00134 2.08520 A57 2.07276 0.00081 0.00000 0.00336 0.00336 2.07611 A58 2.10976 -0.00053 0.00000 -0.00216 -0.00216 2.10760 A59 2.10300 0.00061 0.00000 0.00320 0.00320 2.10621 A60 2.07041 -0.00008 0.00000 -0.00104 -0.00104 2.06937 A61 2.09361 -0.00058 0.00000 -0.00235 -0.00235 2.09125 A62 2.10078 -0.00024 0.00000 -0.00211 -0.00211 2.09867 A63 2.08880 0.00082 0.00000 0.00446 0.00446 2.09326 A64 2.08706 0.00131 0.00000 0.00544 0.00544 2.09251 A65 2.09619 -0.00049 0.00000 -0.00206 -0.00206 2.09413 A66 2.09993 -0.00082 0.00000 -0.00338 -0.00338 2.09655 A67 2.09535 -0.00092 0.00000 -0.00399 -0.00399 2.09136 A68 2.08790 0.00090 0.00000 0.00471 0.00471 2.09260 A69 2.09994 0.00002 0.00000 -0.00072 -0.00072 2.09923 A70 2.10783 -0.00009 0.00000 -0.00030 -0.00030 2.10754 A71 2.07426 0.00072 0.00000 0.00434 0.00434 2.07860 A72 2.10110 -0.00063 0.00000 -0.00404 -0.00404 2.09705 A73 3.14000 0.00008 0.00000 0.00439 0.00439 3.14439 A74 3.14136 0.00001 0.00000 0.00036 0.00036 3.14172 D1 -0.00398 -0.00011 0.00000 -0.00851 -0.00851 -0.01249 D2 3.09522 -0.00028 0.00000 -0.01633 -0.01636 3.07886 D3 -0.00325 0.00015 0.00000 0.01050 0.01048 0.00723 D4 3.13117 0.00008 0.00000 0.00452 0.00451 3.13569 D5 -2.92712 -0.00035 0.00000 0.00036 0.00036 -2.92676 D6 -0.83825 -0.00008 0.00000 0.00119 0.00117 -0.83708 D7 1.24596 0.00058 0.00000 0.00912 0.00914 1.25510 D8 0.00315 -0.00007 0.00000 -0.00257 -0.00256 0.00059 D9 3.13732 -0.00004 0.00000 -0.00137 -0.00137 3.13595 D10 -0.00523 0.00004 0.00000 0.00149 0.00150 -0.00373 D11 3.13253 0.00012 0.00000 0.00487 0.00488 3.13740 D12 -0.00348 -0.00004 0.00000 -0.00136 -0.00137 -0.00484 D13 -3.11721 -0.00004 0.00000 -0.00258 -0.00259 -3.11979 D14 0.00019 0.00007 0.00000 0.00247 0.00246 0.00265 D15 -3.13411 0.00003 0.00000 0.00128 0.00128 -3.13283 D16 0.00579 -0.00001 0.00000 -0.00015 -0.00015 0.00565 D17 -3.13214 -0.00009 0.00000 -0.00338 -0.00337 -3.13551 D18 3.11616 0.00004 0.00000 0.00143 0.00142 3.11758 D19 -0.02178 -0.00005 0.00000 -0.00180 -0.00180 -0.02358 D20 1.79749 -0.00002 0.00000 -0.00044 -0.00045 1.79704 D21 -0.31827 0.00001 0.00000 -0.00166 -0.00166 -0.31993 D22 -2.39162 -0.00003 0.00000 -0.00146 -0.00145 -2.39308 D23 -1.30986 -0.00004 0.00000 -0.00204 -0.00204 -1.31190 D24 2.85756 -0.00001 0.00000 -0.00325 -0.00325 2.85431 D25 0.78421 -0.00005 0.00000 -0.00305 -0.00305 0.78116 D26 0.01041 0.00004 0.00000 0.00405 0.00403 0.01443 D27 -3.09044 0.00017 0.00000 0.01142 0.01140 -3.07904 D28 -0.01327 0.00010 0.00000 0.00425 0.00424 -0.00904 D29 3.13833 0.00005 0.00000 0.00045 0.00043 3.13877 D30 1.12870 -0.00010 0.00000 -0.00047 -0.00048 1.12822 D31 -0.96676 -0.00038 0.00000 -0.00715 -0.00714 -0.97391 D32 -3.04216 0.00020 0.00000 0.00348 0.00347 -3.03869 D33 -3.06315 -0.00002 0.00000 0.00153 0.00152 -3.06162 D34 1.12458 -0.00030 0.00000 -0.00515 -0.00514 1.11944 D35 -0.95081 0.00027 0.00000 0.00548 0.00548 -0.94534 D36 -0.98230 0.00011 0.00000 0.00239 0.00239 -0.97991 D37 -3.07776 -0.00017 0.00000 -0.00429 -0.00428 -3.08203 D38 1.13003 0.00040 0.00000 0.00634 0.00634 1.13637 D39 -0.06061 0.00049 0.00000 0.06236 0.06236 0.00175 D40 3.13974 0.00050 0.00000 0.06301 0.06300 -3.08045 D41 1.96639 0.00067 0.00000 0.06545 0.06546 2.03185 D42 -1.11644 0.00068 0.00000 0.06609 0.06609 -1.05035 D43 -2.19372 -0.00057 0.00000 0.04947 0.04947 -2.14425 D44 1.00663 -0.00056 0.00000 0.05011 0.05011 1.05674 D45 0.13199 -0.00021 0.00000 0.00311 0.00309 0.13509 D46 -2.99970 -0.00038 0.00000 -0.00748 -0.00749 -3.00719 D47 -1.90886 0.00005 0.00000 0.00448 0.00450 -1.90436 D48 1.24264 -0.00012 0.00000 -0.00611 -0.00609 1.23655 D49 2.26025 0.00049 0.00000 0.01498 0.01497 2.27522 D50 -0.87144 0.00032 0.00000 0.00439 0.00438 -0.86706 D51 -3.10567 -0.00009 0.00000 -0.00483 -0.00484 -3.11051 D52 -0.04007 0.00029 0.00000 0.01161 0.01160 -0.02847 D53 -0.02124 -0.00004 0.00000 -0.00519 -0.00519 -0.02643 D54 3.04436 0.00033 0.00000 0.01125 0.01124 3.05561 D55 0.05996 -0.00001 0.00000 -0.00120 -0.00121 0.05875 D56 -3.13017 0.00006 0.00000 0.00073 0.00071 -3.12946 D57 -3.02382 0.00000 0.00000 -0.00061 -0.00063 -3.02445 D58 0.06924 0.00007 0.00000 0.00132 0.00130 0.07054 D59 -3.13339 -0.00023 0.00000 -0.01057 -0.01053 3.13927 D60 -0.05839 0.00019 0.00000 0.00618 0.00619 -0.05220 D61 0.08142 -0.00056 0.00000 -0.02621 -0.02620 0.05522 D62 -3.12677 -0.00014 0.00000 -0.00946 -0.00948 -3.13625 D63 -3.12137 0.00041 0.00000 0.01551 0.01554 -3.10583 D64 0.09330 -0.00002 0.00000 -0.00102 -0.00100 0.09230 D65 0.08756 0.00002 0.00000 -0.00123 -0.00122 0.08634 D66 -2.98096 -0.00040 0.00000 -0.01776 -0.01776 -2.99872 D67 -0.03866 -0.00009 0.00000 -0.00327 -0.00327 -0.04193 D68 3.02642 0.00036 0.00000 0.01402 0.01405 3.04046 D69 3.05255 0.00018 0.00000 0.00542 0.00540 3.05795 D70 -0.03932 0.00008 0.00000 0.00334 0.00333 -0.03599 D71 0.06472 0.00005 0.00000 0.00185 0.00185 0.06656 D72 -3.12323 -0.00008 0.00000 -0.00647 -0.00647 -3.12970 D73 -3.08660 0.00022 0.00000 0.01225 0.01225 -3.07435 D74 0.00863 0.00009 0.00000 0.00392 0.00393 0.01256 D75 0.01005 -0.00016 0.00000 -0.01085 -0.01085 -0.00080 D76 3.14095 -0.00010 0.00000 -0.00674 -0.00676 3.13419 D77 -3.12370 -0.00008 0.00000 -0.00428 -0.00428 -3.12798 D78 0.00719 -0.00002 0.00000 -0.00018 -0.00018 0.00701 D79 -3.07853 0.00000 0.00000 0.00027 0.00028 -3.07826 D80 0.06261 0.00001 0.00000 0.00039 0.00039 0.06300 D81 0.07425 -0.00005 0.00000 -0.00399 -0.00399 0.07027 D82 -3.06779 -0.00005 0.00000 -0.00387 -0.00387 -3.07166 D83 -3.13895 -0.00001 0.00000 -0.00040 -0.00040 -3.13935 D84 0.00897 -0.00003 0.00000 -0.00136 -0.00136 0.00761 D85 0.00309 -0.00001 0.00000 -0.00051 -0.00051 0.00257 D86 -3.13218 -0.00003 0.00000 -0.00148 -0.00148 -3.13366 D87 3.13910 0.00001 0.00000 0.00066 0.00066 3.13976 D88 -0.00195 0.00002 0.00000 0.00082 0.00082 -0.00113 D89 -0.00292 0.00002 0.00000 0.00077 0.00077 -0.00215 D90 3.13921 0.00002 0.00000 0.00093 0.00093 3.14015 D91 -0.00106 -0.00000 0.00000 -0.00004 -0.00004 -0.00111 D92 -3.14047 -0.00001 0.00000 -0.00030 -0.00030 -3.14077 D93 3.13431 0.00002 0.00000 0.00092 0.00092 3.13523 D94 -0.00509 0.00002 0.00000 0.00067 0.00066 -0.00443 D95 -0.00117 0.00001 0.00000 0.00036 0.00036 -0.00081 D96 3.14158 -0.00000 0.00000 -0.00008 -0.00008 3.14150 D97 3.13826 0.00001 0.00000 0.00060 0.00060 3.13886 D98 -0.00218 0.00000 0.00000 0.00016 0.00016 -0.00202 D99 0.00133 -0.00000 0.00000 -0.00010 -0.00010 0.00123 D100 -3.14080 -0.00000 0.00000 -0.00024 -0.00024 -3.14104 D101 -3.14143 0.00001 0.00000 0.00034 0.00034 -3.14109 D102 -0.00037 0.00000 0.00000 0.00020 0.00020 -0.00017 D103 0.00074 -0.00001 0.00000 -0.00047 -0.00047 0.00027 D104 -3.14140 -0.00001 0.00000 -0.00063 -0.00063 3.14115 D105 -3.14031 -0.00001 0.00000 -0.00034 -0.00034 -3.14065 D106 0.00073 -0.00001 0.00000 -0.00050 -0.00050 0.00023 Item Value Threshold Converged? Maximum Force 0.006963 0.000002 NO RMS Force 0.001123 0.000001 NO Maximum Displacement 0.179127 0.000006 NO RMS Displacement 0.034262 0.000004 NO Predicted change in Energy=-5.561073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178824 5.318406 7.734018 2 9 0 -0.393680 7.448064 1.418011 3 9 0 2.997248 10.170949 4.728850 4 8 0 2.674606 5.916889 5.008857 5 1 0 1.723972 5.728302 4.982559 6 7 0 5.240084 6.075069 1.645508 7 7 0 4.970058 8.143638 2.534859 8 7 0 4.758015 7.183527 3.481629 9 7 0 1.847997 7.707269 8.754623 10 7 0 -0.065563 9.171084 15.990028 11 6 0 5.256134 7.427587 1.459132 12 6 0 4.920993 5.961092 2.924851 13 6 0 4.383863 7.540297 4.834730 14 6 0 2.868683 7.322101 5.121161 15 6 0 1.988154 8.115750 4.079728 16 6 0 1.149009 7.422615 3.197973 17 6 0 0.408430 8.136080 2.262045 18 6 0 0.430094 9.537498 2.215141 19 6 0 1.296254 10.190755 3.066212 20 6 0 2.072087 9.507992 3.960699 21 6 0 2.506896 7.830916 6.465784 22 6 0 2.168515 7.106359 7.597944 23 6 0 1.763127 5.481278 9.378033 24 6 0 1.626975 6.824922 9.749837 25 6 0 1.265874 7.308614 11.096977 26 6 0 1.101600 6.424222 12.176903 27 6 0 0.759201 6.897406 13.436248 28 6 0 0.574976 8.276105 13.638617 29 6 0 0.739035 9.169710 12.565942 30 6 0 1.080906 8.686213 11.310990 31 6 0 0.221523 8.768209 14.936595 32 1 0 5.489087 7.893655 0.511361 33 1 0 4.797548 5.045548 3.483919 34 1 0 1.098200 6.341314 3.184810 35 1 0 -0.265881 10.054423 1.556865 36 1 0 2.502544 8.907023 6.596260 37 1 0 1.625221 4.603603 9.993075 38 1 0 1.244574 5.357584 12.045065 39 1 0 0.635345 6.207862 14.263613 40 1 0 0.597442 10.233394 12.722081 41 1 0 1.208255 9.369981 10.480655 42 1 0 4.640170 8.587252 4.979418 43 1 0 4.948602 6.925442 5.539394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.144590 0.000000 3 F 5.766111 5.465725 0.000000 4 O 2.833811 4.965184 4.275457 0.000000 5 H 2.818764 4.488656 4.628468 0.969517 0.000000 6 N 6.856662 5.803117 5.595851 4.233062 4.859960 7 N 6.542490 5.522758 3.579883 4.043288 4.728865 8 N 5.311659 5.555939 3.685179 2.877046 3.684548 9 N 2.618731 7.675818 4.857710 4.233144 4.261474 10 N 9.383076 14.677199 11.713014 11.776436 11.671314 11 C 7.300183 5.650000 4.829042 4.641879 5.270510 12 C 5.573206 5.720787 4.967706 3.064521 3.809108 13 C 4.266717 5.874299 2.975607 2.363754 3.221832 14 C 3.364182 4.936821 2.878606 1.422989 1.967173 15 C 4.606010 3.633687 2.379805 2.483845 2.566088 16 C 5.105283 2.355590 3.648686 2.806058 2.527059 17 C 6.404378 1.352457 4.114341 4.195872 3.863838 18 C 7.163574 2.383224 3.648324 5.094261 4.882899 19 C 6.804934 3.618674 2.378684 4.892816 4.875327 20 C 5.639323 4.097386 1.373132 3.789154 3.930832 21 C 2.833506 5.834375 2.955188 2.411279 2.689594 22 C 1.793154 6.698745 4.279044 2.893845 2.989465 23 C 1.703561 8.478327 6.717960 4.484446 4.402584 24 C 2.576365 8.595969 6.187395 4.939529 4.892742 25 C 4.012967 9.821200 7.193307 6.402081 6.331931 26 C 4.703453 10.910448 8.550143 7.356128 7.254670 27 C 6.084736 12.085959 9.567849 8.697765 8.588507 28 C 6.795926 12.286870 9.425592 9.189511 9.096089 29 C 6.344527 11.336820 8.217179 8.452030 8.385767 30 C 5.034111 10.078614 7.014369 7.065827 7.015113 31 C 8.222487 13.596815 10.671008 10.616385 10.515761 32 H 8.352037 5.968878 5.402086 5.661835 6.233495 33 H 4.999551 6.081850 5.573210 2.755277 3.486968 34 H 4.786374 2.563626 4.544947 2.447926 1.999819 35 H 8.158656 2.613183 4.552261 6.138559 5.866023 36 H 3.778553 6.109906 2.308563 3.389743 3.648901 37 H 2.433261 9.257356 7.783949 5.260072 5.136143 38 H 4.411291 10.953915 8.931257 7.201808 7.088458 39 H 6.768241 12.946293 10.592279 9.481232 9.356979 40 H 7.179043 11.684280 8.345941 9.079684 9.025804 41 H 4.990119 9.401675 6.076620 6.634351 6.614896 42 H 4.932687 6.270647 2.295664 3.315893 4.083849 43 H 3.882088 6.767489 3.872735 2.543561 3.484458 6 7 8 9 10 6 N 0.000000 7 N 2.267782 0.000000 8 N 2.198275 1.364971 0.000000 9 N 8.044243 6.973030 6.045409 0.000000 10 N 15.604502 14.403288 13.552762 7.625979 0.000000 11 C 1.365393 1.323539 2.097184 8.057158 15.572642 12 C 1.323453 2.217658 1.353112 6.817527 14.348124 13 C 3.612637 2.448888 1.448502 4.671622 12.120130 14 C 4.388485 3.432151 2.505363 3.793705 11.408804 15 C 4.545862 3.358444 2.983101 4.694799 12.132054 16 C 4.578529 3.944618 3.628022 5.607671 12.968000 17 C 5.288929 4.569786 4.616669 6.664067 13.775101 18 C 5.953898 4.759868 5.086852 6.937219 13.788671 19 C 5.874612 4.239087 4.604321 6.231383 13.035310 20 C 5.213567 3.506097 3.584251 5.125868 12.222431 21 C 5.812778 4.649423 3.793657 2.384999 9.956145 22 C 6.777138 5.878726 4.863694 1.342285 8.926437 23 C 8.499046 8.012591 6.828953 2.313198 7.789561 24 C 8.904886 8.060467 7.015871 1.348273 6.878164 25 C 10.326968 9.366329 8.378797 2.446307 5.402172 26 C 11.320744 10.530450 9.463282 3.730325 4.842256 27 C 12.640258 11.752647 10.731581 4.874318 3.517334 28 C 13.055362 11.942685 11.038838 5.079130 2.596230 29 C 12.210329 10.935127 10.130245 4.230211 3.517349 30 C 10.841512 9.614591 8.779413 2.842845 4.841786 31 C 14.460013 13.294425 12.422046 6.479799 1.163807 32 H 2.157672 2.103907 3.140261 9.013525 16.494699 33 H 2.153023 3.244786 2.138346 6.600373 14.038257 34 H 4.426686 4.319965 3.767183 5.783670 13.165696 35 H 6.794025 5.658854 6.098056 7.860364 14.461557 36 H 6.326456 4.813145 4.214086 2.554676 9.742062 37 H 9.214897 8.907568 7.672636 3.349050 7.725547 38 H 11.163766 10.587036 9.434552 4.088050 5.641097 39 H 13.432716 12.653088 11.584452 5.836757 3.500352 40 H 12.709692 11.281239 10.582912 4.866818 3.499651 41 H 10.255336 8.876416 8.146640 2.480538 5.658212 42 H 4.217336 2.506290 2.056138 4.777318 11.988258 43 H 3.996304 3.242174 2.082625 4.534611 11.806800 11 12 13 14 15 11 C 0.000000 12 C 2.100300 0.000000 13 C 3.488298 2.535752 0.000000 14 C 4.372814 3.299712 1.557377 0.000000 15 C 4.245089 3.818093 2.576935 1.577908 0.000000 16 C 4.460052 4.054443 3.627272 2.581866 1.400747 17 C 4.964561 5.053030 4.772602 3.858750 2.408301 18 C 5.321084 5.784682 5.146197 4.393137 2.815245 19 C 5.089052 5.572142 4.436880 3.863227 2.410723 20 C 4.552370 4.665806 3.159124 2.599876 1.399839 21 C 5.726041 4.675716 2.503558 1.482496 2.458350 22 C 6.879069 5.543066 3.568112 2.582873 3.664593 23 C 8.871202 7.200410 5.634663 4.767793 5.921412 24 C 9.070270 7.627398 5.680711 4.818057 5.826390 25 C 10.431893 9.053141 6.999377 6.187048 7.100348 26 C 11.538523 10.020116 8.119506 7.328865 8.319344 27 C 12.804484 11.344015 9.356153 8.589002 9.515207 28 C 13.075667 11.791180 9.620679 8.872332 9.664116 29 C 12.116122 10.987932 8.701230 7.960768 8.642162 30 C 10.773846 9.617685 7.359659 6.585661 7.310244 31 C 14.449449 13.200263 10.994568 10.268468 11.018995 32 H 1.081553 3.143639 4.476371 5.333240 5.003908 33 H 3.159774 1.079823 2.866984 3.403494 4.204025 34 H 4.631022 3.850441 3.867218 2.801072 2.177503 35 H 6.115756 6.747623 6.219755 5.476795 3.899227 36 H 6.013408 5.292131 2.917240 2.195895 2.687684 37 H 9.694668 7.916103 6.545441 5.715940 6.887275 38 H 11.508236 9.851831 8.161391 7.378177 8.462091 39 H 13.667266 12.124158 10.233798 9.477013 10.449002 40 H 12.507197 11.529587 9.154238 8.450335 9.006040 41 H 10.077008 9.082683 6.731174 5.972856 6.569110 42 H 3.757213 3.346166 1.087540 2.181483 2.839884 43 H 4.122531 2.786856 1.092487 2.158314 3.508804 16 17 18 19 20 16 C 0.000000 17 C 1.390486 0.000000 18 C 2.440395 1.402371 0.000000 19 C 2.775183 2.378362 1.378876 0.000000 20 C 2.404707 2.745054 2.396660 1.366816 0.000000 21 C 3.562184 4.708302 5.029264 4.311795 3.045832 22 C 4.527599 5.712271 6.156875 5.550759 4.359666 23 C 6.506849 7.714951 8.338881 7.888994 6.757026 24 C 6.596409 7.698767 8.097051 7.490597 6.396179 25 C 7.900692 8.914928 9.195296 8.532341 7.510906 26 C 9.034391 10.085402 10.458494 9.860494 8.829354 27 C 10.259146 11.248118 11.532200 10.893678 9.915890 28 C 10.491187 11.378652 11.493820 10.768559 9.870207 29 C 9.538305 10.360887 10.361940 9.570679 8.714452 30 C 8.211112 9.090559 9.158750 8.383697 7.462207 31 C 11.851840 12.691680 12.746400 12.003528 11.155365 32 H 5.126015 5.379288 5.585561 5.420680 5.116630 33 H 4.363949 5.505336 6.392344 6.237523 5.250606 34 H 1.082574 2.132712 3.406203 3.856356 3.402691 35 H 3.409042 2.152212 1.088540 2.176461 3.397513 36 H 3.947643 4.874945 4.887408 3.945167 2.737269 37 H 7.372043 8.586488 9.288051 8.905386 7.787315 38 H 9.085402 10.204246 10.712724 10.197156 9.125110 39 H 11.143961 12.157596 12.501771 11.903026 10.913530 40 H 9.945519 10.669902 10.531290 9.681217 8.914180 41 H 7.538780 8.349118 8.303753 7.460253 6.578380 42 H 4.088781 5.049287 5.125323 4.172930 2.912147 43 H 4.490694 5.728858 6.187924 5.488036 4.175665 21 22 23 24 25 21 C 0.000000 22 C 1.386099 0.000000 23 C 3.815127 2.444166 0.000000 24 C 3.545602 2.236765 1.400770 0.000000 25 C 4.822954 3.619241 2.557575 1.476191 0.000000 26 C 6.047357 4.750840 3.026621 2.515398 1.405480 27 C 7.246603 6.009628 4.413887 3.787864 2.428579 28 C 7.441777 6.355895 5.232145 4.281967 2.805942 29 C 6.490734 5.566132 4.981572 3.770532 2.428805 30 C 5.122597 4.179179 3.804386 2.489938 1.406340 31 C 8.823610 7.772279 6.639132 5.714378 4.238366 32 H 6.659771 7.865475 9.915656 10.070131 11.411971 33 H 4.679410 5.299430 6.643656 7.244338 8.692115 34 H 3.868867 4.605065 6.287910 6.604019 7.972840 35 H 6.060508 7.149266 9.284461 9.007629 10.044873 36 H 1.083996 2.087423 4.474453 3.879022 4.933631 37 H 4.861551 3.506509 1.080558 2.234597 2.943606 38 H 6.232111 4.867110 2.719789 2.750887 2.169295 39 H 8.181880 6.898482 5.066430 4.662432 3.411276 40 H 6.968441 6.205111 5.926558 4.638087 3.412052 41 H 4.491590 3.788945 4.079911 2.680811 2.152303 42 H 2.707801 3.893431 6.105102 5.911180 7.102487 43 H 2.764057 3.463993 5.193074 5.363874 6.678027 26 27 28 29 30 26 C 0.000000 27 C 1.388197 0.000000 28 C 2.417315 1.405597 0.000000 29 C 2.796517 2.433352 1.405730 0.000000 30 C 2.422155 2.796435 2.417023 1.387642 0.000000 31 C 3.726219 2.457650 1.432425 2.459475 3.726966 32 H 12.549667 13.799168 14.022111 13.019379 11.691543 33 H 9.546138 10.898921 11.462308 10.768629 9.398452 34 H 8.992476 10.272105 10.644212 9.804818 8.457756 35 H 11.306351 12.334395 12.240841 11.090191 9.941267 36 H 6.266619 7.339158 7.328599 6.230254 4.929349 37 H 2.891010 4.226934 5.280177 5.315477 4.324451 38 H 1.084223 2.131204 3.391981 3.880616 3.412538 39 H 2.149085 1.084133 2.161457 3.415462 3.880558 40 H 3.880874 3.415408 2.161370 1.084367 2.149113 41 H 3.400901 3.879537 3.401519 2.146788 1.083150 42 H 8.306863 9.457034 9.571016 8.550641 7.264087 43 H 7.688119 8.939361 9.303242 8.492913 7.167336 31 32 33 34 35 31 C 0.000000 32 H 15.381790 0.000000 33 H 12.882624 4.174451 0.000000 34 H 12.031743 5.370008 3.931114 0.000000 35 H 13.450245 6.235515 7.378393 4.277628 0.000000 36 H 8.647746 6.853638 5.464861 4.493666 5.863123 37 H 6.614583 10.754385 7.254522 7.046265 10.220437 38 H 4.586932 12.548859 9.274385 8.915899 11.590690 39 H 2.679464 14.680775 11.613644 11.089271 13.306754 40 H 2.681819 13.360549 11.397293 10.313030 11.199973 41 H 4.603387 10.949515 8.974300 7.900272 9.070588 42 H 10.895071 4.600573 3.847720 4.561843 6.159204 43 H 10.679348 5.148852 2.789587 4.550919 7.269243 36 37 38 39 40 36 H 0.000000 37 H 5.552249 0.000000 38 H 6.623479 2.219019 0.000000 39 H 8.340276 4.668083 2.452772 0.000000 40 H 6.550905 6.340217 4.964942 4.310761 0.000000 41 H 4.120441 4.809361 4.306742 4.963668 2.478420 42 H 2.699237 7.077862 8.478455 10.387320 8.888322 43 H 3.320667 6.022547 7.648644 9.758643 9.025859 41 42 43 41 H 0.000000 42 H 6.531027 0.000000 43 H 6.661984 1.780538 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3090801 0.0577172 0.0546207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1112072551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.038072 0.014305 -0.008181 Rot= 0.999999 -0.000171 -0.000074 0.001326 Ang= -0.15 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3340 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2787 92. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74742101 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 -0.000009909 0.001413919 0.001786762 2 9 -0.001140399 -0.000799333 -0.000920865 3 9 0.001091419 0.001377610 0.002414913 4 8 -0.000157099 0.001841246 0.000761711 5 1 0.000499627 -0.000053138 0.000232769 6 7 0.000488493 -0.000932004 -0.001050505 7 7 0.000084732 0.001341108 0.000930255 8 7 0.000460202 0.000066338 -0.002512736 9 7 -0.000464191 -0.000784582 0.001931945 10 7 -0.000018628 -0.000098378 0.000080001 11 6 -0.000683648 -0.001367416 0.001869420 12 6 -0.000099533 0.000758371 0.000344162 13 6 0.000704800 0.000237968 0.001220150 14 6 -0.000642209 -0.001873090 -0.001979397 15 6 0.001803847 0.000258762 0.001859669 16 6 -0.000368828 -0.000133859 -0.000332806 17 6 0.001091699 0.002225529 0.000666379 18 6 -0.000497272 -0.004224826 -0.000166188 19 6 0.001332046 0.005860937 0.000682996 20 6 -0.003712328 -0.004777221 -0.002505525 21 6 -0.000152560 0.000172716 0.000180004 22 6 0.000175041 -0.001075258 -0.002088102 23 6 0.000011466 -0.001832831 -0.002411214 24 6 0.000284371 0.002939825 0.000158163 25 6 -0.000055727 -0.000035058 0.000203895 26 6 0.000117009 -0.000198268 -0.000457038 27 6 -0.000141828 0.000380364 0.000471968 28 6 0.000106306 -0.000560726 -0.000261491 29 6 -0.000134530 0.000283208 0.000368966 30 6 0.000179444 -0.000551866 -0.000421517 31 6 -0.000020517 0.000326445 0.000060055 32 1 -0.000086845 -0.000037008 0.000180190 33 1 0.000036069 -0.000016396 -0.000187438 34 1 -0.000370201 0.000132258 -0.000229392 35 1 -0.000095732 -0.000033813 -0.000145210 36 1 0.000282816 0.000446292 -0.000330163 37 1 0.000009856 -0.000017519 0.000047992 38 1 -0.000034484 0.000086449 0.000050604 39 1 0.000003668 0.000044842 -0.000032861 40 1 0.000014998 -0.000093708 -0.000009764 41 1 -0.000008088 0.000074578 -0.000009278 42 1 0.000047553 -0.000587448 -0.000169119 43 1 0.000069094 -0.000185018 -0.000282360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860937 RMS 0.001218633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003391042 RMS 0.000641895 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-04 DEPred=-5.56D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0823D-01 Trust test= 9.29D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00409 0.00998 0.01077 0.01079 Eigenvalues --- 0.01312 0.01371 0.01446 0.01501 0.01605 Eigenvalues --- 0.01649 0.01655 0.01732 0.01759 0.01860 Eigenvalues --- 0.01949 0.01990 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02118 0.02129 0.02130 0.02138 Eigenvalues --- 0.02145 0.02162 0.02166 0.02178 0.02200 Eigenvalues --- 0.02244 0.02251 0.02377 0.02401 0.02426 Eigenvalues --- 0.02460 0.02511 0.04227 0.05453 0.05540 Eigenvalues --- 0.06750 0.07533 0.09438 0.12394 0.12921 Eigenvalues --- 0.15981 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16548 0.17255 0.18589 0.22002 0.22011 Eigenvalues --- 0.22123 0.22969 0.23476 0.23552 0.23654 Eigenvalues --- 0.23814 0.24079 0.24592 0.24962 0.24971 Eigenvalues --- 0.24981 0.24987 0.24990 0.24999 0.24999 Eigenvalues --- 0.25000 0.25434 0.26186 0.26804 0.28080 Eigenvalues --- 0.33019 0.34266 0.34356 0.34995 0.34998 Eigenvalues --- 0.35018 0.35340 0.35383 0.35399 0.35519 Eigenvalues --- 0.35566 0.35622 0.35808 0.35875 0.35934 Eigenvalues --- 0.38597 0.40543 0.41134 0.41561 0.41885 Eigenvalues --- 0.42237 0.42925 0.43788 0.44778 0.44829 Eigenvalues --- 0.45704 0.45880 0.46078 0.46303 0.47247 Eigenvalues --- 0.47678 0.48181 0.50160 0.50510 0.51082 Eigenvalues --- 0.52430 0.52907 0.52991 0.54594 0.55226 Eigenvalues --- 0.58217 0.61633 1.25589 RFO step: Lambda=-1.73738317D-03 EMin= 2.29987794D-03 Quartic linear search produced a step of -0.04594. Iteration 1 RMS(Cart)= 0.09684469 RMS(Int)= 0.00517544 Iteration 2 RMS(Cart)= 0.00904616 RMS(Int)= 0.00007188 Iteration 3 RMS(Cart)= 0.00007008 RMS(Int)= 0.00006306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38857 -0.00109 0.00028 -0.01474 -0.01446 3.37411 R2 3.21926 -0.00167 0.00061 -0.02797 -0.02737 3.19189 R3 2.55577 0.00166 -0.00032 0.01527 0.01494 2.57072 R4 2.59484 0.00275 -0.00039 0.02011 0.01973 2.61457 R5 1.83212 -0.00049 0.00023 -0.00948 -0.00925 1.82287 R6 2.68906 -0.00189 0.00012 -0.00899 -0.00887 2.68019 R7 2.58022 -0.00013 -0.00002 0.00065 0.00063 2.58085 R8 2.50096 -0.00042 -0.00029 0.01039 0.01009 2.51106 R9 2.57942 -0.00121 -0.00007 0.00025 0.00018 2.57960 R10 2.50113 0.00021 -0.00003 0.00161 0.00158 2.50271 R11 2.55701 -0.00011 0.00025 -0.00970 -0.00946 2.54755 R12 2.73727 0.00049 -0.00017 0.00785 0.00768 2.74495 R13 2.53655 0.00142 -0.00009 0.00594 0.00586 2.54241 R14 2.54787 -0.00109 0.00018 -0.00892 -0.00873 2.53914 R15 2.19928 0.00004 -0.00004 0.00138 0.00135 2.20062 R16 2.04384 -0.00019 0.00000 -0.00067 -0.00067 2.04317 R17 2.04057 -0.00009 0.00006 -0.00240 -0.00234 2.03823 R18 2.94302 0.00084 0.00001 0.00294 0.00294 2.94596 R19 2.05515 -0.00058 0.00006 -0.00407 -0.00401 2.05114 R20 2.06450 -0.00004 0.00015 -0.00574 -0.00559 2.05891 R21 2.98181 -0.00045 -0.00005 0.00011 0.00006 2.98187 R22 2.80151 -0.00034 0.00002 -0.00172 -0.00171 2.79981 R23 2.64703 0.00049 0.00008 -0.00210 -0.00208 2.64495 R24 2.64531 -0.00060 -0.00007 0.00123 0.00123 2.64654 R25 2.62764 -0.00019 0.00005 -0.00257 -0.00264 2.62499 R26 2.04577 -0.00011 0.00004 -0.00199 -0.00195 2.04382 R27 2.65010 -0.00133 -0.00004 -0.00165 -0.00174 2.64836 R28 2.60570 0.00241 -0.00040 0.02035 0.02001 2.62570 R29 2.05704 0.00013 -0.00001 0.00084 0.00082 2.05787 R30 2.58291 0.00125 -0.00015 0.00832 0.00829 2.59120 R31 2.61935 -0.00059 0.00018 -0.00806 -0.00788 2.61147 R32 2.04846 0.00040 -0.00000 0.00121 0.00121 2.04967 R33 2.64707 0.00166 -0.00031 0.01538 0.01506 2.66213 R34 2.04196 0.00004 0.00004 -0.00146 -0.00141 2.04055 R35 2.78960 -0.00007 0.00001 -0.00061 -0.00060 2.78900 R36 2.65597 -0.00002 -0.00004 0.00151 0.00147 2.65744 R37 2.65760 -0.00035 -0.00007 0.00194 0.00187 2.65947 R38 2.62331 0.00042 0.00005 -0.00090 -0.00085 2.62246 R39 2.04888 -0.00010 0.00011 -0.00432 -0.00421 2.04467 R40 2.65619 -0.00031 -0.00005 0.00115 0.00111 2.65730 R41 2.04871 -0.00005 0.00007 -0.00293 -0.00286 2.04586 R42 2.65644 -0.00004 -0.00004 0.00160 0.00155 2.65800 R43 2.70689 0.00021 0.00007 -0.00204 -0.00197 2.70492 R44 2.62226 0.00034 0.00008 -0.00247 -0.00238 2.61988 R45 2.04916 -0.00010 0.00006 -0.00265 -0.00259 2.04657 R46 2.04686 0.00005 0.00006 -0.00231 -0.00224 2.04461 A1 1.54729 0.00055 0.00003 0.00095 0.00096 1.54826 A2 1.90494 0.00024 -0.00059 0.02365 0.02306 1.92800 A3 1.79271 -0.00140 -0.00025 0.00348 0.00324 1.79594 A4 1.78931 -0.00150 -0.00033 0.00583 0.00551 1.79482 A5 1.90852 0.00092 0.00007 0.00100 0.00106 1.90958 A6 2.11159 -0.00019 -0.00026 0.00920 0.00894 2.12053 A7 2.26270 -0.00073 0.00019 -0.01006 -0.00987 2.25283 A8 1.96302 0.00014 0.00022 -0.00725 -0.00701 1.95601 A9 2.00692 0.00165 0.00041 -0.00806 -0.00764 1.99927 A10 2.15197 -0.00077 -0.00022 0.00474 0.00453 2.15650 A11 2.12428 -0.00088 -0.00020 0.00330 0.00310 2.12738 A12 1.92730 0.00033 0.00010 -0.00224 -0.00215 1.92515 A13 2.21563 -0.00034 -0.00018 0.00516 0.00497 2.22060 A14 2.14025 0.00001 0.00009 -0.00291 -0.00283 2.13742 A15 1.96991 -0.00003 0.00031 -0.01197 -0.01167 1.95824 A16 1.87603 -0.00003 -0.00018 0.00725 0.00710 1.88313 A17 1.90751 -0.00025 0.00003 -0.00505 -0.00503 1.90247 A18 1.91739 0.00022 -0.00010 0.00710 0.00701 1.92440 A19 1.88120 0.00007 -0.00013 0.00473 0.00454 1.88574 A20 1.91151 0.00002 0.00008 -0.00209 -0.00202 1.90949 A21 1.83023 -0.00088 -0.00003 -0.00183 -0.00187 1.82836 A22 1.94819 0.00052 -0.00029 0.01668 0.01638 1.96457 A23 1.95760 0.00044 -0.00037 0.01336 0.01299 1.97059 A24 1.92950 0.00139 0.00011 0.00601 0.00590 1.93540 A25 1.93495 0.00006 0.00051 -0.02102 -0.02052 1.91443 A26 1.86483 -0.00143 0.00007 -0.01291 -0.01294 1.85189 A27 2.09541 0.00098 0.00007 0.00168 0.00165 2.09706 A28 2.12106 -0.00027 -0.00022 0.00762 0.00729 2.12835 A29 2.06524 -0.00069 0.00014 -0.00799 -0.00792 2.05732 A30 2.08159 -0.00023 0.00023 -0.01061 -0.01060 2.07099 A31 2.12942 0.00055 -0.00002 0.00409 0.00408 2.13351 A32 2.07068 -0.00032 -0.00026 0.00764 0.00741 2.07808 A33 2.06566 -0.00022 0.00018 -0.00751 -0.00731 2.05835 A34 2.09054 -0.00032 -0.00007 0.00116 0.00112 2.09166 A35 2.12591 0.00053 -0.00015 0.00725 0.00688 2.13279 A36 2.05161 0.00138 -0.00056 0.02742 0.02687 2.07848 A37 2.07705 -0.00081 0.00028 -0.01498 -0.01476 2.06229 A38 2.15304 -0.00058 0.00023 -0.01154 -0.01138 2.14166 A39 2.12214 -0.00339 0.00123 -0.05937 -0.05780 2.06433 A40 2.06351 -0.00132 0.00039 -0.01985 -0.01977 2.04373 A41 2.10292 -0.00106 0.00051 -0.02334 -0.02315 2.07977 A42 2.11581 0.00242 -0.00090 0.04472 0.04383 2.15964 A43 2.24081 -0.00033 -0.00005 0.00046 0.00038 2.24120 A44 2.03854 -0.00029 0.00006 -0.00443 -0.00439 2.03414 A45 2.00384 0.00062 -0.00001 0.00397 0.00394 2.00777 A46 1.96315 -0.00032 -0.00019 0.00602 0.00581 1.96896 A47 2.19173 -0.00029 -0.00003 -0.00026 -0.00031 2.19142 A48 2.12719 0.00060 0.00023 -0.00634 -0.00614 2.12105 A49 1.95150 0.00008 -0.00012 0.00455 0.00442 1.95593 A50 2.09761 -0.00002 0.00016 -0.00595 -0.00579 2.09182 A51 2.23399 -0.00007 -0.00004 0.00146 0.00142 2.23540 A52 1.99971 -0.00046 0.00006 -0.00422 -0.00415 1.99556 A53 2.09356 0.00054 -0.00019 0.00920 0.00901 2.10258 A54 2.18989 -0.00009 0.00012 -0.00499 -0.00487 2.18503 A55 2.12188 0.00014 0.00022 -0.00759 -0.00738 2.11450 A56 2.08520 -0.00018 -0.00006 0.00162 0.00156 2.08676 A57 2.07611 0.00004 -0.00015 0.00597 0.00582 2.08193 A58 2.10760 -0.00003 0.00010 -0.00387 -0.00378 2.10382 A59 2.10621 0.00006 -0.00015 0.00589 0.00575 2.11195 A60 2.06937 -0.00003 0.00005 -0.00201 -0.00196 2.06740 A61 2.09125 -0.00003 0.00011 -0.00419 -0.00409 2.08717 A62 2.09867 0.00003 0.00010 -0.00349 -0.00340 2.09528 A63 2.09326 0.00000 -0.00020 0.00769 0.00748 2.10074 A64 2.09251 0.00005 -0.00025 0.00965 0.00941 2.10191 A65 2.09413 0.00006 0.00009 -0.00332 -0.00323 2.09090 A66 2.09655 -0.00011 0.00016 -0.00633 -0.00617 2.09037 A67 2.09136 -0.00003 0.00018 -0.00706 -0.00688 2.08448 A68 2.09260 0.00001 -0.00022 0.00820 0.00798 2.10058 A69 2.09923 0.00002 0.00003 -0.00114 -0.00110 2.09812 A70 2.10754 0.00001 0.00001 -0.00050 -0.00049 2.10705 A71 2.07860 0.00005 -0.00020 0.00784 0.00764 2.08624 A72 2.09705 -0.00006 0.00019 -0.00735 -0.00716 2.08989 A73 3.14439 -0.00027 -0.00020 -0.00789 -0.00809 3.13630 A74 3.14172 -0.00002 -0.00002 -0.00052 -0.00053 3.14119 D1 -0.01249 0.00024 0.00039 0.00226 0.00267 -0.00982 D2 3.07886 0.00023 0.00075 -0.01101 -0.01029 3.06857 D3 0.00723 -0.00027 -0.00048 -0.00078 -0.00127 0.00597 D4 3.13569 -0.00004 -0.00021 0.00347 0.00325 3.13893 D5 -2.92676 -0.00068 -0.00002 -0.01467 -0.01469 -2.94145 D6 -0.83708 0.00073 -0.00005 0.00030 0.00015 -0.83693 D7 1.25510 -0.00044 -0.00042 0.00461 0.00429 1.25939 D8 0.00059 0.00013 0.00012 0.00098 0.00110 0.00169 D9 3.13595 0.00003 0.00006 -0.00140 -0.00134 3.13461 D10 -0.00373 -0.00005 -0.00007 0.00063 0.00056 -0.00317 D11 3.13740 -0.00004 -0.00022 0.00666 0.00644 -3.13934 D12 -0.00484 0.00010 0.00006 0.00235 0.00243 -0.00241 D13 -3.11979 0.00006 0.00012 -0.00266 -0.00258 -3.12237 D14 0.00265 -0.00014 -0.00011 -0.00210 -0.00222 0.00043 D15 -3.13283 -0.00004 -0.00006 0.00023 0.00017 -3.13266 D16 0.00565 -0.00002 0.00001 -0.00198 -0.00197 0.00368 D17 -3.13551 -0.00004 0.00015 -0.00770 -0.00753 3.14015 D18 3.11758 0.00004 -0.00007 0.00402 0.00393 3.12151 D19 -0.02358 0.00002 0.00008 -0.00170 -0.00163 -0.02520 D20 1.79704 0.00017 0.00002 0.00533 0.00532 1.80236 D21 -0.31993 -0.00007 0.00008 -0.00105 -0.00097 -0.32090 D22 -2.39308 0.00006 0.00007 0.00009 0.00018 -2.39290 D23 -1.31190 0.00009 0.00009 -0.00111 -0.00104 -1.31294 D24 2.85431 -0.00015 0.00015 -0.00748 -0.00733 2.84698 D25 0.78116 -0.00002 0.00014 -0.00635 -0.00618 0.77498 D26 0.01443 -0.00014 -0.00019 -0.00324 -0.00343 0.01100 D27 -3.07904 -0.00010 -0.00052 0.00929 0.00877 -3.07027 D28 -0.00904 -0.00008 -0.00019 0.00274 0.00254 -0.00650 D29 3.13877 0.00002 -0.00002 0.00309 0.00306 -3.14136 D30 1.12822 0.00012 0.00002 -0.00324 -0.00325 1.12497 D31 -0.97391 -0.00071 0.00033 -0.02521 -0.02489 -0.99879 D32 -3.03869 0.00015 -0.00016 0.00028 0.00016 -3.03852 D33 -3.06162 0.00022 -0.00007 0.00300 0.00288 -3.05874 D34 1.11944 -0.00061 0.00024 -0.01897 -0.01876 1.10069 D35 -0.94534 0.00024 -0.00025 0.00652 0.00629 -0.93904 D36 -0.97991 0.00041 -0.00011 0.00734 0.00721 -0.97270 D37 -3.08203 -0.00042 0.00020 -0.01463 -0.01443 -3.09647 D38 1.13637 0.00044 -0.00029 0.01086 0.01062 1.14699 D39 0.00175 -0.00071 -0.00286 -0.13956 -0.14245 -0.14070 D40 -3.08045 -0.00111 -0.00289 -0.16576 -0.16877 3.03397 D41 2.03185 -0.00062 -0.00301 -0.12781 -0.13071 1.90113 D42 -1.05035 -0.00101 -0.00304 -0.15401 -0.15703 -1.20738 D43 -2.14425 -0.00062 -0.00227 -0.15780 -0.16002 -2.30427 D44 1.05674 -0.00102 -0.00230 -0.18401 -0.18634 0.87040 D45 0.13509 -0.00041 -0.00014 -0.01131 -0.01148 0.12360 D46 -3.00719 -0.00036 0.00034 -0.02491 -0.02458 -3.03177 D47 -1.90436 0.00038 -0.00021 -0.00382 -0.00390 -1.90825 D48 1.23655 0.00043 0.00028 -0.01742 -0.01699 1.21956 D49 2.27522 -0.00046 -0.00069 0.00900 0.00819 2.28341 D50 -0.86706 -0.00041 -0.00020 -0.00460 -0.00490 -0.87196 D51 -3.11051 0.00001 0.00022 -0.01291 -0.01274 -3.12325 D52 -0.02847 -0.00008 -0.00053 0.00954 0.00897 -0.01951 D53 -0.02643 0.00040 0.00024 0.01299 0.01302 -0.01341 D54 3.05561 0.00031 -0.00052 0.03543 0.03473 3.09033 D55 0.05875 -0.00070 0.00006 -0.02696 -0.02700 0.03175 D56 -3.12946 0.00014 -0.00003 0.00996 0.00980 -3.11965 D57 -3.02445 -0.00114 0.00003 -0.05303 -0.05304 -3.07749 D58 0.07054 -0.00030 -0.00006 -0.01611 -0.01624 0.05430 D59 3.13927 0.00001 0.00048 -0.01886 -0.01840 3.12087 D60 -0.05220 -0.00010 -0.00028 0.00226 0.00185 -0.05036 D61 0.05522 0.00006 0.00120 -0.04045 -0.03931 0.01591 D62 -3.13625 -0.00005 0.00044 -0.01934 -0.01907 3.12786 D63 -3.10583 -0.00026 -0.00071 0.01062 0.00984 -3.09598 D64 0.09230 -0.00009 0.00005 -0.00611 -0.00609 0.08621 D65 0.08634 -0.00015 0.00006 -0.01054 -0.01054 0.07580 D66 -2.99872 0.00002 0.00082 -0.02728 -0.02647 -3.02519 D67 -0.04193 0.00022 0.00015 0.00676 0.00692 -0.03501 D68 3.04046 0.00004 -0.00065 0.02424 0.02357 3.06403 D69 3.05795 0.00084 -0.00025 0.04454 0.04416 3.10211 D70 -0.03599 -0.00001 -0.00015 0.00664 0.00651 -0.02948 D71 0.06656 0.00005 -0.00008 0.00530 0.00519 0.07175 D72 -3.12970 0.00001 0.00030 -0.00879 -0.00850 -3.13820 D73 -3.07435 0.00001 -0.00056 0.01868 0.01812 -3.05624 D74 0.01256 -0.00004 -0.00018 0.00458 0.00443 0.01700 D75 -0.00080 0.00027 0.00050 -0.00086 -0.00036 -0.00116 D76 3.13419 0.00017 0.00031 -0.00117 -0.00086 3.13333 D77 -3.12798 0.00001 0.00020 -0.00545 -0.00527 -3.13324 D78 0.00701 -0.00009 0.00001 -0.00576 -0.00576 0.00125 D79 -3.07826 -0.00007 -0.00001 -0.00455 -0.00456 -3.08282 D80 0.06300 -0.00007 -0.00002 -0.00401 -0.00403 0.05897 D81 0.07027 0.00003 0.00018 -0.00417 -0.00399 0.06628 D82 -3.07166 0.00004 0.00018 -0.00363 -0.00346 -3.07511 D83 -3.13935 0.00000 0.00002 -0.00051 -0.00049 -3.13984 D84 0.00761 -0.00000 0.00006 -0.00224 -0.00218 0.00543 D85 0.00257 -0.00000 0.00002 -0.00104 -0.00102 0.00155 D86 -3.13366 -0.00001 0.00007 -0.00277 -0.00271 -3.13636 D87 3.13976 -0.00001 -0.00003 0.00072 0.00069 3.14045 D88 -0.00113 -0.00000 -0.00004 0.00120 0.00117 0.00004 D89 -0.00215 -0.00000 -0.00004 0.00124 0.00120 -0.00095 D90 3.14015 0.00000 -0.00004 0.00172 0.00168 -3.14136 D91 -0.00111 0.00000 0.00000 0.00014 0.00014 -0.00096 D92 -3.14077 0.00000 0.00001 -0.00041 -0.00040 -3.14117 D93 3.13523 0.00001 -0.00004 0.00186 0.00181 3.13705 D94 -0.00443 0.00001 -0.00003 0.00130 0.00127 -0.00316 D95 -0.00081 0.00000 -0.00002 0.00059 0.00057 -0.00024 D96 3.14150 0.00000 0.00000 -0.00012 -0.00011 3.14139 D97 3.13886 0.00000 -0.00003 0.00113 0.00111 3.13996 D98 -0.00202 0.00000 -0.00001 0.00043 0.00042 -0.00160 D99 0.00123 -0.00001 0.00000 -0.00040 -0.00040 0.00083 D100 -3.14104 -0.00000 0.00001 -0.00040 -0.00039 -3.14143 D101 -3.14109 -0.00001 -0.00002 0.00031 0.00029 -3.14080 D102 -0.00017 -0.00000 -0.00001 0.00031 0.00030 0.00013 D103 0.00027 0.00001 0.00002 -0.00052 -0.00050 -0.00023 D104 3.14115 0.00000 0.00003 -0.00101 -0.00098 3.14017 D105 -3.14065 0.00000 0.00002 -0.00052 -0.00051 -3.14116 D106 0.00023 -0.00000 0.00002 -0.00101 -0.00099 -0.00076 Item Value Threshold Converged? Maximum Force 0.003391 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.636635 0.000006 NO RMS Displacement 0.100800 0.000004 NO Predicted change in Energy=-1.023925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.153755 5.324906 7.735736 2 9 0 -0.148514 7.506609 1.185670 3 9 0 2.660356 10.156188 5.049277 4 8 0 2.661175 5.892568 4.995104 5 1 0 1.721859 5.674976 4.966264 6 7 0 5.241450 6.026268 1.674772 7 7 0 4.966734 8.102143 2.533529 8 7 0 4.744368 7.156057 3.492110 9 7 0 1.839651 7.724377 8.738101 10 7 0 -0.009059 9.164811 15.996023 11 6 0 5.260721 7.375783 1.465849 12 6 0 4.910700 5.929452 2.958098 13 6 0 4.361733 7.521605 4.844851 14 6 0 2.842162 7.294663 5.108819 15 6 0 1.964780 8.104024 4.076819 16 6 0 1.257838 7.430068 3.074311 17 6 0 0.512895 8.174853 2.168819 18 6 0 0.399507 9.568543 2.262796 19 6 0 1.124823 10.241001 3.238666 20 6 0 1.893907 9.502513 4.100838 21 6 0 2.485139 7.815379 6.449159 22 6 0 2.145492 7.103940 7.584157 23 6 0 1.756514 5.500341 9.368037 24 6 0 1.625353 6.853193 9.738360 25 6 0 1.275932 7.335392 11.088765 26 6 0 1.117336 6.440880 12.162196 27 6 0 0.786596 6.908005 13.426414 28 6 0 0.610454 8.287789 13.632615 29 6 0 0.767621 9.193052 12.567635 30 6 0 1.097438 8.713840 11.309212 31 6 0 0.269027 8.774584 14.934658 32 1 0 5.502391 7.829964 0.514899 33 1 0 4.786666 5.025740 3.533653 34 1 0 1.300268 6.355274 2.961394 35 1 0 -0.287983 10.074979 1.586963 36 1 0 2.500134 8.893124 6.570313 37 1 0 1.627053 4.624926 9.986808 38 1 0 1.252702 5.376172 12.025136 39 1 0 0.666836 6.212330 14.247244 40 1 0 0.631821 10.255485 12.727869 41 1 0 1.218270 9.405616 10.486115 42 1 0 4.617069 8.566115 4.992961 43 1 0 4.922029 6.908474 5.549983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.277612 0.000000 3 F 5.551126 5.462369 0.000000 4 O 2.844430 5.001126 4.263964 0.000000 5 H 2.824723 4.598485 4.579184 0.964621 0.000000 6 N 6.838205 5.610913 5.924995 4.207172 4.831650 7 N 6.533671 5.323264 3.983398 4.032018 4.726368 8 N 5.298373 5.420595 3.970977 2.862707 3.674547 9 N 2.619324 7.812774 4.493850 4.247406 4.294261 10 N 9.362424 14.903545 11.311050 11.783800 11.697462 11 C 7.291832 5.418066 5.228145 4.627440 5.260151 12 C 5.549058 5.587895 5.225167 3.034982 3.777061 13 C 4.249456 5.807939 3.142849 2.359711 3.223929 14 C 3.354779 4.937628 2.867912 1.418294 1.974535 15 C 4.598575 3.630655 2.375053 2.493743 2.598153 16 C 5.192616 2.355981 3.646817 2.832438 2.622051 17 C 6.465693 1.360365 4.102964 4.220405 3.941659 18 C 7.144153 2.390000 3.636102 5.108174 4.921099 19 C 6.741687 3.648710 2.375577 4.935010 4.918296 20 C 5.543682 4.080848 1.383571 3.797382 3.927926 21 C 2.822686 5.893707 2.733085 2.417120 2.713466 22 C 1.785500 6.809203 4.000865 2.904573 3.012436 23 C 1.689078 8.637440 6.414478 4.482722 4.405372 24 C 2.573980 8.759113 5.828251 4.949162 4.916341 25 C 4.006923 10.006481 6.808006 6.413528 6.359312 26 C 4.681144 11.100553 8.171784 7.351959 7.261784 27 C 6.062931 12.290995 9.178131 8.696674 8.600535 28 C 6.777436 12.494508 9.020350 9.195061 9.119631 29 C 6.342805 11.542640 7.812541 8.474785 8.430200 30 C 5.036905 10.271120 6.611344 7.090332 7.060991 31 C 8.202253 13.813644 10.263920 10.621823 10.539790 32 H 8.344410 5.699756 5.835158 5.647854 6.225034 33 H 4.967819 6.001978 5.756719 2.721203 3.444841 34 H 4.958270 2.564710 4.544891 2.490409 2.158714 35 H 8.144489 2.603270 4.548287 6.148619 5.900777 36 H 3.769665 6.158907 1.983570 3.392721 3.679016 37 H 2.415515 9.429569 7.486107 5.252945 5.130054 38 H 4.383318 11.135358 8.572786 7.188311 7.080753 39 H 6.737817 13.150842 10.204447 9.470044 9.356196 40 H 7.179713 11.890651 7.942644 9.107633 9.078092 41 H 5.009183 9.590234 5.674696 6.676427 6.681319 42 H 4.908785 6.191025 2.521949 3.312609 4.091655 43 H 3.866335 6.716799 3.989175 2.539963 3.478984 6 7 8 9 10 6 N 0.000000 7 N 2.263226 0.000000 8 N 2.196868 1.365065 0.000000 9 N 8.021623 6.958309 6.023354 0.000000 10 N 15.572942 14.391890 13.526936 7.626927 0.000000 11 C 1.365727 1.324375 2.102530 8.044308 15.559472 12 C 1.328794 2.214494 1.348108 6.786864 14.305910 13 C 3.613770 2.458711 1.452565 4.643211 12.089358 14 C 4.376995 3.434814 2.500270 3.789640 11.408686 15 C 4.563273 3.375421 2.994434 4.678391 12.128015 16 C 4.449553 3.807891 3.522148 5.701197 13.099046 17 C 5.217254 4.469338 4.549111 6.717045 13.872420 18 C 6.028093 4.804496 5.119485 6.885096 13.745234 19 C 6.095601 4.453336 4.762585 6.090006 12.852784 20 C 5.401492 3.722869 3.741862 4.966782 12.051172 21 C 5.795941 4.644642 3.779280 2.379957 9.959147 22 C 6.757748 5.870660 4.847857 1.345388 8.924616 23 C 8.462133 7.986575 6.796704 2.313021 7.776618 24 C 8.875889 8.039545 6.988249 1.343653 6.868277 25 C 10.298660 9.348903 8.352926 2.448409 5.392510 26 C 11.276803 10.501852 9.425351 3.727403 4.835990 27 C 12.598582 11.728361 10.696536 4.873978 3.511287 28 C 13.021160 11.924821 11.009083 5.077857 2.595893 29 C 12.194185 10.931876 10.115781 4.239291 3.515376 30 C 10.826741 9.610319 8.765494 2.853161 4.836725 31 C 14.425769 13.278125 12.392748 6.478203 1.164519 32 H 2.160258 2.106153 3.145240 9.002659 16.487059 33 H 2.159472 3.239897 2.131142 6.561542 13.980042 34 H 4.158913 4.083821 3.575575 5.961185 13.398111 35 H 6.853788 5.692110 6.121622 7.822464 14.440472 36 H 6.300793 4.796393 4.186803 2.549807 9.757760 37 H 9.171563 8.876704 7.635796 3.348293 7.707016 38 H 11.111380 10.550618 9.390008 4.082055 5.631498 39 H 13.380162 12.620286 11.540788 5.832018 3.497458 40 H 12.700626 11.285074 10.574438 4.876844 3.504444 41 H 10.258934 8.887836 8.149232 2.503644 5.650081 42 H 4.225051 2.527121 2.063255 4.738001 11.951020 43 H 3.987176 3.244355 2.080313 4.508974 11.769726 11 12 13 14 15 11 C 0.000000 12 C 2.107414 0.000000 13 C 3.499585 2.529061 0.000000 14 C 4.373470 3.281501 1.558935 0.000000 15 C 4.267402 3.828673 2.583499 1.577938 0.000000 16 C 4.314297 3.950791 3.574543 2.582178 1.399645 17 C 4.865648 5.000547 4.733016 3.852769 2.398636 18 C 5.392098 5.837576 5.153271 4.385994 2.808127 19 C 5.334604 5.744653 4.522447 3.889426 2.444320 20 C 4.775100 4.813902 3.250802 2.605727 1.400489 21 C 5.721055 4.650545 2.486304 1.481594 2.445831 22 C 6.871116 5.515996 3.548234 2.578570 3.651609 23 C 8.845412 7.156838 5.597489 4.747543 5.900808 24 C 9.051157 7.590701 5.646325 4.807096 5.807998 25 C 10.415406 9.016426 6.967303 6.181787 7.087503 26 C 11.508846 9.968279 8.076981 7.311231 8.298045 27 C 12.778565 11.293866 9.316723 8.576551 9.499132 28 C 13.057065 11.747305 9.585611 8.866900 9.653042 29 C 12.113632 10.961724 8.680598 7.971295 8.643676 30 C 10.771031 9.593481 7.339279 6.595680 7.309697 31 C 14.431994 13.155907 10.960128 10.264419 11.009900 32 H 1.081199 3.151391 4.488282 5.335492 5.027631 33 H 3.165950 1.078584 2.851167 3.377908 4.211164 34 H 4.354685 3.635457 3.778929 2.805588 2.178044 35 H 6.171584 6.789087 6.225224 5.470963 3.893454 36 H 5.998226 5.257592 2.885105 2.192720 2.669606 37 H 9.663203 7.866822 6.504533 5.691991 6.866306 38 H 11.470013 9.792765 8.113288 7.351356 8.433504 39 H 13.631634 12.063797 10.186827 9.455913 10.425963 40 H 12.512094 11.509638 9.139382 8.467702 9.013669 41 H 10.090928 9.076827 6.727162 6.000704 6.582590 42 H 3.777790 3.343483 1.085419 2.186391 2.843849 43 H 4.124711 2.770645 1.089528 2.160928 3.513527 16 17 18 19 20 16 C 0.000000 17 C 1.389086 0.000000 18 C 2.443024 1.401450 0.000000 19 C 2.818874 2.405826 1.389463 0.000000 20 C 2.398618 2.720768 2.369809 1.371203 0.000000 21 C 3.611694 4.726551 4.994906 4.247513 2.951370 22 C 4.607928 5.756572 6.118792 5.455842 4.236739 23 C 6.601781 7.779997 8.299168 7.774451 6.616618 24 C 6.699060 7.764168 8.047353 7.346687 6.234795 25 C 8.015034 8.991794 9.146192 8.371945 7.342304 26 C 9.142642 10.160690 10.406522 9.698989 8.658069 27 C 10.375965 11.331958 11.482799 10.724433 9.742893 28 C 10.612850 11.464768 11.443672 10.588381 9.694204 29 C 9.668073 10.451651 10.318247 9.394438 8.546984 30 C 8.335910 9.174911 9.113467 8.213811 7.295000 31 C 11.977199 12.782246 12.697381 11.818587 10.979151 32 H 4.972599 5.267777 5.667207 5.691670 5.355141 33 H 4.294696 5.481314 6.441996 6.379268 5.360154 34 H 1.081542 2.135182 3.409474 3.899556 3.399390 35 H 3.405484 2.142531 1.088976 2.179841 3.377563 36 H 3.988215 4.882436 4.839786 3.848132 2.614798 37 H 7.469121 8.658192 9.252383 8.793746 7.648968 38 H 9.183452 10.272630 10.658668 10.044152 8.957250 39 H 11.254626 12.237792 12.448399 11.731527 10.736878 40 H 10.077999 10.762747 10.490167 9.502012 8.751313 41 H 7.670671 8.437402 8.265585 7.296034 6.421653 42 H 4.031904 4.997310 5.123133 4.251890 3.014686 43 H 4.452786 5.698811 6.191508 5.555780 4.242473 21 22 23 24 25 21 C 0.000000 22 C 1.381929 0.000000 23 C 3.796070 2.430034 0.000000 24 C 3.533254 2.230249 1.408741 0.000000 25 C 4.818560 3.618284 2.561108 1.475874 0.000000 26 C 6.033153 4.738692 3.016702 2.510591 1.406257 27 C 7.238126 6.001413 4.403712 3.782626 2.426254 28 C 7.439064 6.351511 5.222064 4.272389 2.796622 29 C 6.502585 5.576556 4.985123 3.770338 2.428238 30 C 5.133524 4.191209 3.811708 2.491642 1.407330 31 C 8.822410 7.768014 6.627258 5.703760 4.228005 32 H 6.657286 7.859408 9.891248 10.052748 11.397991 33 H 4.645352 5.263203 6.591442 7.199436 8.645199 34 H 3.962364 4.758660 6.479517 6.803005 8.186292 35 H 6.036303 7.121461 9.254858 8.971401 10.011764 36 H 1.084637 2.086823 4.459956 3.868215 4.933722 37 H 4.840482 3.490992 1.079810 2.242076 2.946900 38 H 6.209682 4.848149 2.707290 2.747690 2.171606 39 H 8.166157 6.883176 5.049850 4.653976 3.407089 40 H 6.986494 6.219422 5.929991 4.636794 3.410056 41 H 4.520047 3.818221 4.097680 2.690673 2.156929 42 H 2.688724 3.867938 6.059953 5.865431 7.059511 43 H 2.751259 3.447496 5.155663 5.330444 6.644877 26 27 28 29 30 26 C 0.000000 27 C 1.387746 0.000000 28 C 2.414567 1.406183 0.000000 29 C 2.803771 2.441168 1.406551 0.000000 30 C 2.427823 2.800037 2.411820 1.386381 0.000000 31 C 3.721874 2.454953 1.431383 2.454895 3.719383 32 H 12.522692 13.776645 14.007682 13.020926 11.691965 33 H 9.482530 10.835599 11.404857 10.729961 9.363323 34 H 9.203019 10.492188 10.866712 10.030781 8.676983 35 H 11.270189 12.302725 12.210609 11.066493 9.914344 36 H 6.260575 7.340506 7.335765 6.249755 4.945389 37 H 2.879204 4.213040 5.267063 5.316679 4.329950 38 H 1.081994 2.127756 3.387327 3.885638 3.417116 39 H 2.145369 1.082621 2.165289 3.422857 3.882654 40 H 3.886762 3.423090 2.165837 1.082996 2.146172 41 H 3.407213 3.881979 3.394031 2.140326 1.081963 42 H 8.256070 9.409834 9.527542 8.519800 7.232196 43 H 7.643017 8.896065 9.263970 8.469112 7.145318 31 32 33 34 35 31 C 0.000000 32 H 15.369120 0.000000 33 H 12.823643 4.181962 0.000000 34 H 12.258693 5.081131 3.774932 0.000000 35 H 13.422453 6.302210 7.418658 4.271746 0.000000 36 H 8.657607 6.841922 5.422748 4.572161 5.831308 37 H 6.598872 10.724159 7.196320 7.242743 10.194501 38 H 4.580626 12.512654 9.204184 9.116596 11.550236 39 H 2.682524 14.648434 11.539585 11.304515 13.270812 40 H 2.682276 13.370200 11.364268 10.537670 11.180268 41 H 4.592255 10.966381 8.958432 8.119897 9.050511 42 H 10.852938 4.623717 3.833093 4.473952 6.159304 43 H 10.639780 5.151508 2.761992 4.485975 7.271623 36 37 38 39 40 36 H 0.000000 37 H 5.536446 0.000000 38 H 6.609095 2.204380 0.000000 39 H 8.335641 4.646846 2.445437 0.000000 40 H 6.577395 6.340907 4.968603 4.319355 0.000000 41 H 4.152027 4.824045 4.313490 4.964600 2.468129 42 H 2.660147 7.029344 8.422956 10.333750 8.863688 43 H 3.293248 5.979705 7.598652 9.707401 9.007242 41 42 43 41 H 0.000000 42 H 6.513934 0.000000 43 H 6.657248 1.775120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3140366 0.0580779 0.0545789 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.3536772828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.09D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.014648 0.008592 -0.004755 Rot= 1.000000 -0.000484 0.000203 -0.000814 Ang= -0.11 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 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 851 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2877 1384. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -1754.74556076 A.U. after 15 cycles NFock= 15 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 0.000783794 -0.000479019 -0.002624270 2 9 -0.000023230 0.001923715 0.002444712 3 9 0.004094868 0.004183791 -0.003334662 4 8 0.004460559 0.001106611 0.000326613 5 1 -0.005106206 0.000873876 -0.000885836 6 7 -0.000215082 -0.002701717 0.001555965 7 7 -0.000608941 0.004521374 0.001647711 8 7 0.001334196 0.003689673 -0.001010570 9 7 -0.000528243 -0.002080479 0.001741005 10 7 0.000397713 -0.000340680 -0.001558646 11 6 -0.001704287 -0.003950690 0.006805959 12 6 0.002191516 -0.000213375 -0.006570262 13 6 -0.001134470 -0.000690832 -0.004758746 14 6 -0.001544987 0.003968178 -0.000218659 15 6 0.000145322 0.000751323 0.001230141 16 6 -0.000196465 -0.000312464 0.000570842 17 6 0.000050649 0.001185300 -0.002919089 18 6 0.000684434 -0.001149389 -0.001356846 19 6 -0.001612572 -0.003885605 -0.001099139 20 6 -0.000566647 -0.001454877 0.001201696 21 6 -0.000354684 -0.002610978 0.004543181 22 6 0.001647874 0.001645277 -0.003032045 23 6 -0.001331968 0.000417694 0.003161680 24 6 -0.000068657 -0.000278508 0.000810244 25 6 0.000242480 -0.000653508 -0.000663648 26 6 -0.000232217 0.002652027 -0.000336316 27 6 0.000113609 0.001984554 -0.001311601 28 6 -0.000287560 0.000524097 0.001030277 29 6 0.000154447 -0.002963460 0.000495718 30 6 0.000330009 -0.001554146 -0.000591498 31 6 -0.000737191 0.000449378 0.003028381 32 1 -0.000124261 -0.000024225 0.000090004 33 1 -0.000094563 -0.001115162 -0.000557802 34 1 0.000678077 -0.000843142 0.000037423 35 1 -0.000287996 0.000097997 -0.000124305 36 1 -0.001045895 -0.002794639 0.000522824 37 1 -0.000316012 -0.000099393 0.000971044 38 1 0.000309918 -0.001154549 -0.000580892 39 1 -0.000270654 0.000103941 0.001200354 40 1 -0.000236503 0.000529479 0.000773277 41 1 0.000346183 -0.000147467 -0.001326697 42 1 -0.000181091 0.001986382 -0.000485783 43 1 0.000844735 -0.001096361 0.001158260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805959 RMS 0.001938374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010799607 RMS 0.002153709 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.86D-03 DEPred=-1.02D-03 R=-1.82D+00 Trust test=-1.82D+00 RLast= 4.24D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00859 0.01018 0.01077 0.01079 Eigenvalues --- 0.01359 0.01397 0.01461 0.01498 0.01602 Eigenvalues --- 0.01649 0.01659 0.01734 0.01758 0.01869 Eigenvalues --- 0.01962 0.02020 0.02021 0.02059 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02135 0.02140 Eigenvalues --- 0.02160 0.02162 0.02165 0.02171 0.02234 Eigenvalues --- 0.02245 0.02259 0.02387 0.02401 0.02450 Eigenvalues --- 0.02489 0.03321 0.04323 0.05473 0.06669 Eigenvalues --- 0.06874 0.07354 0.09340 0.12304 0.12894 Eigenvalues --- 0.15991 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16081 Eigenvalues --- 0.16386 0.17091 0.19607 0.22002 0.22044 Eigenvalues --- 0.22148 0.22973 0.23480 0.23554 0.23656 Eigenvalues --- 0.23802 0.24078 0.24659 0.24970 0.24990 Eigenvalues --- 0.24993 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25432 0.26183 0.26586 0.27407 0.30792 Eigenvalues --- 0.33260 0.34350 0.34643 0.34995 0.34998 Eigenvalues --- 0.35116 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35620 0.35805 0.35869 0.35930 0.36197 Eigenvalues --- 0.38614 0.40557 0.41103 0.41267 0.41923 Eigenvalues --- 0.42474 0.43018 0.43814 0.44777 0.44893 Eigenvalues --- 0.45684 0.45839 0.46076 0.46277 0.47174 Eigenvalues --- 0.47702 0.48050 0.50126 0.50478 0.51063 Eigenvalues --- 0.52455 0.52970 0.53319 0.54535 0.55319 Eigenvalues --- 0.58417 0.61933 1.25624 RFO step: Lambda=-4.23450354D-04 EMin= 2.29971576D-03 Quartic linear search produced a step of -0.73514. Iteration 1 RMS(Cart)= 0.07805303 RMS(Int)= 0.00300521 Iteration 2 RMS(Cart)= 0.00475655 RMS(Int)= 0.00003566 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00003459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37411 0.00130 0.01063 -0.00487 0.00577 3.37987 R2 3.19189 0.00413 0.02012 -0.00650 0.01362 3.20552 R3 2.57072 -0.00270 -0.01099 0.00418 -0.00681 2.56391 R4 2.61457 0.00196 -0.01450 0.00922 -0.00528 2.60929 R5 1.82287 0.00480 0.00680 -0.00033 0.00647 1.82934 R6 2.68019 -0.00183 0.00652 -0.00634 0.00018 2.68037 R7 2.58085 -0.00044 -0.00046 -0.00037 -0.00083 2.58002 R8 2.51106 -0.00595 -0.00742 -0.00078 -0.00820 2.50286 R9 2.57960 -0.00311 -0.00013 -0.00310 -0.00323 2.57637 R10 2.50271 -0.00014 -0.00116 0.00050 -0.00066 2.50205 R11 2.54755 0.00417 0.00695 -0.00013 0.00682 2.55437 R12 2.74495 -0.00168 -0.00564 0.00149 -0.00416 2.74079 R13 2.54241 0.00172 -0.00431 0.00392 -0.00038 2.54203 R14 2.53914 0.00072 0.00642 -0.00299 0.00343 2.54257 R15 2.20062 -0.00163 -0.00099 -0.00002 -0.00101 2.19961 R16 2.04317 -0.00012 0.00049 -0.00062 -0.00013 2.04305 R17 2.03823 0.00065 0.00172 -0.00022 0.00150 2.03972 R18 2.94596 0.00073 -0.00216 0.00356 0.00139 2.94735 R19 2.05114 0.00180 0.00295 -0.00071 0.00224 2.05338 R20 2.05891 0.00180 0.00411 0.00003 0.00414 2.06305 R21 2.98187 0.00079 -0.00004 -0.00041 -0.00046 2.98141 R22 2.79981 0.00351 0.00125 0.00163 0.00288 2.80269 R23 2.64495 0.00155 0.00153 0.00117 0.00274 2.64768 R24 2.64654 0.00157 -0.00090 0.00045 -0.00047 2.64607 R25 2.62499 0.00069 0.00194 -0.00071 0.00129 2.62629 R26 2.04382 0.00086 0.00143 -0.00002 0.00141 2.04523 R27 2.64836 -0.00398 0.00128 -0.00498 -0.00369 2.64467 R28 2.62570 -0.00151 -0.01471 0.00711 -0.00764 2.61807 R29 2.05787 0.00030 -0.00061 0.00068 0.00008 2.05794 R30 2.59120 0.00092 -0.00609 0.00421 -0.00193 2.58926 R31 2.61147 0.00164 0.00579 -0.00174 0.00405 2.61552 R32 2.04967 -0.00273 -0.00089 -0.00096 -0.00185 2.04782 R33 2.66213 -0.00104 -0.01107 0.00528 -0.00580 2.65634 R34 2.04055 0.00067 0.00104 0.00026 0.00130 2.04184 R35 2.78900 -0.00007 0.00044 -0.00034 0.00010 2.78910 R36 2.65744 -0.00075 -0.00108 -0.00014 -0.00122 2.65622 R37 2.65947 -0.00178 -0.00138 -0.00118 -0.00255 2.65691 R38 2.62246 0.00160 0.00063 0.00132 0.00194 2.62441 R39 2.04467 0.00125 0.00310 -0.00021 0.00289 2.04756 R40 2.65730 -0.00137 -0.00081 -0.00104 -0.00186 2.65544 R41 2.04586 0.00087 0.00210 -0.00010 0.00200 2.04786 R42 2.65800 -0.00076 -0.00114 -0.00016 -0.00130 2.65670 R43 2.70492 0.00146 0.00145 0.00088 0.00233 2.70725 R44 2.61988 0.00203 0.00175 0.00109 0.00284 2.62273 R45 2.04657 0.00066 0.00191 -0.00028 0.00163 2.04819 R46 2.04461 0.00095 0.00165 0.00031 0.00196 2.04657 A1 1.54826 0.00132 -0.00071 0.00309 0.00234 1.55059 A2 1.92800 -0.00354 -0.01695 0.00058 -0.01638 1.91162 A3 1.79594 -0.00293 -0.00238 -0.00705 -0.00943 1.78651 A4 1.79482 -0.00474 -0.00405 -0.00823 -0.01228 1.78255 A5 1.90958 0.00155 -0.00078 0.00456 0.00378 1.91336 A6 2.12053 -0.00269 -0.00657 -0.00135 -0.00792 2.11261 A7 2.25283 0.00114 0.00726 -0.00311 0.00415 2.25698 A8 1.95601 0.00269 0.00515 0.00189 0.00701 1.96302 A9 1.99927 0.00531 0.00562 0.00931 0.01494 2.01421 A10 2.15650 -0.00262 -0.00333 -0.00422 -0.00755 2.14895 A11 2.12738 -0.00268 -0.00228 -0.00512 -0.00740 2.11997 A12 1.92515 0.00082 0.00158 0.00141 0.00299 1.92814 A13 2.22060 -0.00146 -0.00365 -0.00231 -0.00596 2.21464 A14 2.13742 0.00065 0.00208 0.00089 0.00298 2.14040 A15 1.95824 0.00320 0.00858 0.00090 0.00948 1.96772 A16 1.88313 -0.00128 -0.00522 -0.00072 -0.00596 1.87717 A17 1.90247 -0.00073 0.00370 -0.00361 0.00008 1.90256 A18 1.92440 -0.00129 -0.00515 0.00121 -0.00394 1.92046 A19 1.88574 -0.00065 -0.00334 0.00119 -0.00212 1.88362 A20 1.90949 0.00074 0.00149 0.00100 0.00249 1.91198 A21 1.82836 0.00393 0.00137 -0.00141 0.00004 1.82840 A22 1.96457 -0.00353 -0.01204 -0.00285 -0.01484 1.94973 A23 1.97059 -0.00502 -0.00955 -0.00868 -0.01817 1.95242 A24 1.93540 -0.00371 -0.00434 0.00623 0.00182 1.93722 A25 1.91443 0.00016 0.01508 -0.00054 0.01444 1.92887 A26 1.85189 0.00780 0.00951 0.00728 0.01668 1.86857 A27 2.09706 -0.00913 -0.00121 -0.00664 -0.00784 2.08922 A28 2.12835 0.01080 -0.00536 0.01211 0.00676 2.13511 A29 2.05732 -0.00171 0.00582 -0.00533 0.00058 2.05790 A30 2.07099 0.00213 0.00779 -0.00115 0.00681 2.07780 A31 2.13351 -0.00155 -0.00300 0.00143 -0.00159 2.13192 A32 2.07808 -0.00056 -0.00544 -0.00000 -0.00547 2.07261 A33 2.05835 0.00115 0.00537 -0.00076 0.00453 2.06288 A34 2.09166 -0.00096 -0.00082 -0.00137 -0.00226 2.08940 A35 2.13279 -0.00022 -0.00506 0.00195 -0.00304 2.12975 A36 2.07848 -0.00137 -0.01975 0.00851 -0.01124 2.06724 A37 2.06229 0.00066 0.01085 -0.00518 0.00569 2.06798 A38 2.14166 0.00071 0.00837 -0.00332 0.00507 2.14673 A39 2.06433 0.00425 0.04249 -0.01761 0.02478 2.08911 A40 2.04373 0.00600 0.01454 -0.00236 0.01212 2.05585 A41 2.07977 -0.00291 0.01702 -0.01181 0.00515 2.08492 A42 2.15964 -0.00313 -0.03222 0.01406 -0.01829 2.14135 A43 2.24120 -0.00300 -0.00028 -0.00456 -0.00484 2.23635 A44 2.03414 0.00260 0.00323 0.00114 0.00437 2.03851 A45 2.00777 0.00040 -0.00289 0.00345 0.00055 2.00832 A46 1.96896 -0.00282 -0.00427 -0.00232 -0.00661 1.96235 A47 2.19142 0.00064 0.00023 -0.00026 -0.00002 2.19140 A48 2.12105 0.00220 0.00452 0.00263 0.00716 2.12821 A49 1.95593 -0.00101 -0.00325 -0.00006 -0.00336 1.95256 A50 2.09182 0.00129 0.00426 0.00066 0.00492 2.09674 A51 2.23540 -0.00028 -0.00104 -0.00048 -0.00152 2.23388 A52 1.99556 -0.00018 0.00305 -0.00244 0.00058 1.99614 A53 2.10258 -0.00068 -0.00663 0.00285 -0.00376 2.09881 A54 2.18503 0.00086 0.00358 -0.00046 0.00313 2.18815 A55 2.11450 0.00218 0.00542 0.00104 0.00646 2.12096 A56 2.08676 -0.00098 -0.00115 -0.00115 -0.00229 2.08446 A57 2.08193 -0.00120 -0.00428 0.00011 -0.00417 2.07776 A58 2.10382 0.00079 0.00278 -0.00009 0.00269 2.10651 A59 2.11195 -0.00086 -0.00422 0.00037 -0.00385 2.10810 A60 2.06740 0.00006 0.00144 -0.00028 0.00116 2.06856 A61 2.08717 0.00088 0.00300 -0.00005 0.00295 2.09012 A62 2.09528 0.00045 0.00250 0.00030 0.00280 2.09808 A63 2.10074 -0.00133 -0.00550 -0.00025 -0.00575 2.09499 A64 2.10191 -0.00206 -0.00691 0.00003 -0.00688 2.09503 A65 2.09090 0.00071 0.00238 0.00024 0.00261 2.09351 A66 2.09037 0.00134 0.00454 -0.00027 0.00427 2.09464 A67 2.08448 0.00147 0.00505 0.00003 0.00508 2.08956 A68 2.10058 -0.00145 -0.00587 -0.00016 -0.00603 2.09456 A69 2.09812 -0.00002 0.00081 0.00014 0.00095 2.09907 A70 2.10705 0.00011 0.00036 -0.00003 0.00033 2.10738 A71 2.08624 -0.00107 -0.00562 0.00029 -0.00533 2.08091 A72 2.08989 0.00096 0.00526 -0.00026 0.00500 2.09489 A73 3.13630 0.00048 0.00595 -0.00607 -0.00012 3.13618 A74 3.14119 0.00002 0.00039 -0.00073 -0.00034 3.14085 D1 -0.00982 0.00016 -0.00196 0.01605 0.01407 0.00424 D2 3.06857 0.00061 0.00757 0.01711 0.02465 3.09322 D3 0.00597 -0.00020 0.00093 -0.01759 -0.01669 -0.01072 D4 3.13893 -0.00006 -0.00239 -0.00313 -0.00551 3.13342 D5 -2.94145 0.00181 0.01080 -0.00207 0.00874 -2.93271 D6 -0.83693 -0.00213 -0.00011 0.00303 0.00288 -0.83404 D7 1.25939 0.00184 -0.00315 0.00416 0.00102 1.26041 D8 0.00169 0.00005 -0.00081 0.00455 0.00376 0.00545 D9 3.13461 0.00009 0.00099 0.00110 0.00209 3.13671 D10 -0.00317 -0.00002 -0.00041 -0.00133 -0.00172 -0.00489 D11 -3.13934 -0.00017 -0.00474 -0.00081 -0.00553 3.13831 D12 -0.00241 0.00003 -0.00179 0.00453 0.00272 0.00031 D13 -3.12237 0.00000 0.00189 0.00035 0.00226 -3.12011 D14 0.00043 -0.00005 0.00163 -0.00569 -0.00407 -0.00364 D15 -3.13266 -0.00009 -0.00012 -0.00231 -0.00243 -3.13509 D16 0.00368 0.00001 0.00145 -0.00203 -0.00059 0.00309 D17 3.14015 0.00014 0.00553 -0.00253 0.00300 -3.14003 D18 3.12151 -0.00002 -0.00289 0.00261 -0.00027 3.12124 D19 -0.02520 0.00012 0.00120 0.00211 0.00332 -0.02188 D20 1.80236 -0.00046 -0.00391 0.00167 -0.00224 1.80013 D21 -0.32090 0.00001 0.00071 0.00008 0.00079 -0.32011 D22 -2.39290 0.00026 -0.00013 0.00131 0.00116 -2.39174 D23 -1.31294 -0.00049 0.00076 -0.00352 -0.00275 -1.31569 D24 2.84698 -0.00002 0.00539 -0.00511 0.00028 2.84726 D25 0.77498 0.00023 0.00454 -0.00388 0.00065 0.77563 D26 0.01100 -0.00004 0.00252 -0.00974 -0.00724 0.00376 D27 -3.07027 -0.00041 -0.00644 -0.01065 -0.01711 -3.08739 D28 -0.00650 -0.00014 -0.00186 -0.00392 -0.00579 -0.01229 D29 -3.14136 -0.00006 -0.00225 0.00255 0.00028 -3.14108 D30 1.12497 0.00028 0.00239 -0.00223 0.00018 1.12515 D31 -0.99879 0.00414 0.01830 -0.00134 0.01697 -0.98183 D32 -3.03852 -0.00331 -0.00012 -0.01362 -0.01377 -3.05229 D33 -3.05874 -0.00011 -0.00212 -0.00172 -0.00381 -3.06255 D34 1.10069 0.00375 0.01379 -0.00083 0.01298 1.11366 D35 -0.93904 -0.00370 -0.00463 -0.01311 -0.01776 -0.95680 D36 -0.97270 -0.00036 -0.00530 0.00093 -0.00436 -0.97707 D37 -3.09647 0.00350 0.01061 0.00182 0.01243 -3.08404 D38 1.14699 -0.00394 -0.00781 -0.01047 -0.01831 1.12868 D39 -0.14070 0.00164 0.10472 -0.01289 0.09182 -0.04888 D40 3.03397 0.00299 0.12407 -0.01769 0.10642 3.14039 D41 1.90113 0.00188 0.09609 -0.01237 0.08364 1.98478 D42 -1.20738 0.00322 0.11544 -0.01717 0.09825 -1.10913 D43 -2.30427 0.00472 0.11764 -0.00529 0.11235 -2.19191 D44 0.87040 0.00607 0.13698 -0.01010 0.12696 0.99736 D45 0.12360 0.00142 0.00844 -0.01044 -0.00199 0.12162 D46 -3.03177 0.00165 0.01807 -0.00839 0.00969 -3.02208 D47 -1.90825 -0.00052 0.00286 -0.00305 -0.00016 -1.90842 D48 1.21956 -0.00029 0.01249 -0.00099 0.01151 1.23107 D49 2.28341 -0.00070 -0.00602 -0.01438 -0.02043 2.26298 D50 -0.87196 -0.00047 0.00361 -0.01233 -0.00876 -0.88072 D51 -3.12325 0.00012 0.00937 -0.00059 0.00877 -3.11448 D52 -0.01951 0.00053 -0.00659 0.00820 0.00159 -0.01792 D53 -0.01341 -0.00093 -0.00957 0.00436 -0.00507 -0.01848 D54 3.09033 -0.00052 -0.02553 0.01314 -0.01225 3.07808 D55 0.03175 0.00346 0.01985 0.01097 0.03087 0.06262 D56 -3.11965 -0.00088 -0.00721 -0.00207 -0.00927 -3.12892 D57 -3.07749 0.00491 0.03899 0.00630 0.04538 -3.03211 D58 0.05430 0.00058 0.01194 -0.00674 0.00524 0.05954 D59 3.12087 0.00116 0.01352 0.00843 0.02199 -3.14033 D60 -0.05036 0.00035 -0.00136 0.00126 -0.00004 -0.05040 D61 0.01591 0.00079 0.02890 -0.00010 0.02885 0.04476 D62 3.12786 -0.00002 0.01402 -0.00727 0.00682 3.13468 D63 -3.09598 -0.00045 -0.00723 -0.01130 -0.01848 -3.11446 D64 0.08621 -0.00055 0.00447 -0.01168 -0.00717 0.07904 D65 0.07580 0.00034 0.00775 -0.00401 0.00377 0.07956 D66 -3.02519 0.00024 0.01946 -0.00438 0.01507 -3.01012 D67 -0.03501 -0.00062 -0.00508 0.00163 -0.00344 -0.03845 D68 3.06403 -0.00052 -0.01733 0.00200 -0.01530 3.04874 D69 3.10211 -0.00428 -0.03247 -0.00958 -0.04191 3.06020 D70 -0.02948 0.00009 -0.00478 0.00366 -0.00117 -0.03065 D71 0.07175 -0.00015 -0.00381 0.00076 -0.00305 0.06870 D72 -3.13820 0.00016 0.00625 0.00174 0.00799 -3.13021 D73 -3.05624 -0.00040 -0.01332 -0.00125 -0.01458 -3.07082 D74 0.01700 -0.00008 -0.00326 -0.00028 -0.00354 0.01346 D75 -0.00116 0.00024 0.00027 0.01651 0.01677 0.01561 D76 3.13333 0.00015 0.00063 0.00970 0.01031 -3.13954 D77 -3.13324 0.00008 0.00387 0.00058 0.00446 -3.12878 D78 0.00125 -0.00001 0.00424 -0.00623 -0.00200 -0.00075 D79 -3.08282 -0.00003 0.00335 -0.00604 -0.00268 -3.08550 D80 0.05897 -0.00004 0.00296 -0.00584 -0.00288 0.05610 D81 0.06628 0.00006 0.00293 0.00118 0.00411 0.07039 D82 -3.07511 0.00004 0.00254 0.00138 0.00392 -3.07119 D83 -3.13984 -0.00000 0.00036 -0.00007 0.00029 -3.13955 D84 0.00543 0.00003 0.00160 -0.00034 0.00126 0.00669 D85 0.00155 0.00001 0.00075 -0.00027 0.00048 0.00203 D86 -3.13636 0.00004 0.00199 -0.00054 0.00146 -3.13491 D87 3.14045 -0.00001 -0.00050 -0.00020 -0.00070 3.13974 D88 0.00004 -0.00001 -0.00086 0.00017 -0.00069 -0.00064 D89 -0.00095 -0.00003 -0.00088 -0.00001 -0.00089 -0.00184 D90 -3.14136 -0.00002 -0.00124 0.00036 -0.00087 3.14095 D91 -0.00096 0.00001 -0.00011 0.00027 0.00017 -0.00080 D92 -3.14117 0.00001 0.00029 0.00007 0.00036 -3.14081 D93 3.13705 -0.00002 -0.00133 0.00054 -0.00079 3.13625 D94 -0.00316 -0.00002 -0.00093 0.00033 -0.00060 -0.00376 D95 -0.00024 -0.00002 -0.00042 -0.00000 -0.00043 -0.00066 D96 3.14139 0.00000 0.00008 -0.00001 0.00007 3.14146 D97 3.13996 -0.00002 -0.00081 0.00020 -0.00061 3.13935 D98 -0.00160 -0.00000 -0.00031 0.00020 -0.00011 -0.00171 D99 0.00083 0.00000 0.00029 -0.00027 0.00002 0.00085 D100 -3.14143 0.00001 0.00029 -0.00003 0.00025 -3.14117 D101 -3.14080 -0.00001 -0.00022 -0.00026 -0.00048 -3.14128 D102 0.00013 -0.00001 -0.00022 -0.00003 -0.00025 -0.00011 D103 -0.00023 0.00002 0.00037 0.00027 0.00064 0.00042 D104 3.14017 0.00001 0.00072 -0.00010 0.00062 3.14079 D105 -3.14116 0.00001 0.00037 0.00004 0.00041 -3.14075 D106 -0.00076 0.00001 0.00072 -0.00034 0.00039 -0.00037 Item Value Threshold Converged? Maximum Force 0.010800 0.000002 NO RMS Force 0.002154 0.000001 NO Maximum Displacement 0.491712 0.000006 NO RMS Displacement 0.079098 0.000004 NO Predicted change in Energy=-6.487407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172617 5.345835 7.722041 2 9 0 -0.333194 7.421746 1.365060 3 9 0 2.882708 10.214025 4.789074 4 8 0 2.673779 5.940150 5.019673 5 1 0 1.725768 5.745408 4.998176 6 7 0 5.245733 6.032231 1.669480 7 7 0 4.978786 8.121884 2.524025 8 7 0 4.760531 7.177253 3.482555 9 7 0 1.863589 7.728856 8.756672 10 7 0 -0.047505 9.131755 16.007841 11 6 0 5.261585 7.381759 1.463228 12 6 0 4.922557 5.945074 2.950941 13 6 0 4.386253 7.553807 4.832252 14 6 0 2.867761 7.341751 5.118240 15 6 0 1.981209 8.128308 4.076857 16 6 0 1.184144 7.419583 3.168307 17 6 0 0.433616 8.125356 2.235540 18 6 0 0.402784 9.524336 2.213108 19 6 0 1.220700 10.216566 3.091301 20 6 0 1.998214 9.525292 3.982932 21 6 0 2.515803 7.854752 6.464565 22 6 0 2.175065 7.129741 7.593244 23 6 0 1.739896 5.498688 9.355067 24 6 0 1.628337 6.845022 9.743474 25 6 0 1.270438 7.317456 11.095168 26 6 0 1.084320 6.420961 12.161658 27 6 0 0.745357 6.884219 13.426251 28 6 0 0.587180 8.263323 13.644521 29 6 0 0.772596 9.169214 12.585543 30 6 0 1.110989 8.695199 11.325769 31 6 0 0.237413 8.745757 14.947326 32 1 0 5.496594 7.830763 0.508233 33 1 0 4.797613 5.041261 3.527623 34 1 0 1.164309 6.337811 3.141412 35 1 0 -0.298114 10.017716 1.541336 36 1 0 2.524363 8.930485 6.595109 37 1 0 1.588043 4.616936 9.960810 38 1 0 1.206126 5.354071 12.016996 39 1 0 0.604462 6.186123 14.243056 40 1 0 0.650863 10.232879 12.754484 41 1 0 1.254280 9.388588 10.506278 42 1 0 4.647469 8.600168 4.964932 43 1 0 4.949962 6.943891 5.540836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.141407 0.000000 3 F 5.727634 5.464679 0.000000 4 O 2.811968 4.959154 4.285187 0.000000 5 H 2.789045 4.499885 4.620689 0.968045 0.000000 6 N 6.822659 5.757417 5.727404 4.224597 4.853107 7 N 6.526899 5.481836 3.728411 4.037484 4.727704 8 N 5.293830 5.521738 3.801998 2.871879 3.681994 9 N 2.616246 7.717260 4.791294 4.221497 4.251982 10 N 9.376385 14.745059 11.645522 11.761443 11.654379 11 C 7.270450 5.595783 4.974137 4.628528 5.260751 12 C 5.539373 5.684936 5.075791 3.055598 3.801382 13 C 4.257488 5.857648 3.056022 2.360420 3.221183 14 C 3.353608 4.933444 2.891112 1.418390 1.966437 15 C 4.589789 3.634492 2.381211 2.481248 2.567546 16 C 5.100392 2.356697 3.649782 2.799159 2.538629 17 C 6.391522 1.356761 4.108664 4.188657 3.868587 18 C 7.137263 2.383639 3.641606 5.087299 4.877211 19 C 6.787777 3.633940 2.375860 4.910987 4.886975 20 C 5.610634 4.088230 1.380777 3.792685 3.923324 21 C 2.827310 5.857408 2.916858 2.403824 2.687709 22 C 1.788551 6.720633 4.228112 2.878734 2.975336 23 C 1.696286 8.475616 6.662485 4.456755 4.363893 24 C 2.574877 8.624270 6.121250 4.921995 4.872011 25 C 4.009888 9.861922 7.124349 6.385764 6.312842 26 C 4.695795 10.935147 8.483898 7.332497 7.223801 27 C 6.077969 12.121243 9.500352 8.676441 8.560989 28 C 6.789780 12.342629 9.353803 9.172733 9.077199 29 C 6.342865 11.409455 8.144270 8.442970 8.378491 30 C 5.033106 10.145101 6.940764 7.056873 7.008399 31 C 8.216400 13.658571 10.599221 10.600265 10.497756 32 H 8.322422 5.906595 5.553191 5.647635 6.223136 33 H 4.957470 6.055457 5.658233 2.746795 3.477727 34 H 4.794044 2.563758 4.548925 2.442232 2.028238 35 H 8.132164 2.602184 4.550161 6.128418 5.856488 36 H 3.774045 6.147792 2.244470 3.383257 3.651392 37 H 2.425924 9.243648 7.729839 5.229202 5.091184 38 H 4.402364 10.959403 8.869776 7.173564 7.048901 39 H 6.759351 12.971073 10.525786 9.455864 9.323055 40 H 7.178051 11.772418 8.272197 9.074526 9.025139 41 H 4.993913 9.484219 6.001628 6.633968 6.620743 42 H 4.931249 6.257377 2.397883 3.312724 4.084984 43 H 3.876220 6.751088 3.941124 2.541675 3.482279 6 7 8 9 10 6 N 0.000000 7 N 2.273358 0.000000 8 N 2.198576 1.363357 0.000000 9 N 8.034036 6.978884 6.042586 0.000000 10 N 15.595320 14.425558 13.558026 7.628883 0.000000 11 C 1.365290 1.324027 2.090588 8.053644 15.581870 12 C 1.324455 2.218991 1.351714 6.800417 14.329657 13 C 3.613451 2.449841 1.450365 4.668570 12.126084 14 C 4.389025 3.434383 2.507011 3.794259 11.414302 15 C 4.565755 3.375915 2.997054 4.698305 12.143762 16 C 4.546178 3.912497 3.598335 5.638007 13.011615 17 C 5.278075 4.554317 4.601754 6.687839 13.817401 18 C 5.995372 4.796179 5.109819 6.940889 13.807662 19 C 5.977552 4.339667 4.681977 6.220807 13.023907 20 C 5.300936 3.603023 3.659790 5.102343 12.204027 21 C 5.810933 4.654622 3.793441 2.386417 9.963703 22 C 6.761991 5.877260 4.856404 1.345184 8.930471 23 C 8.464266 8.002168 6.813825 2.312363 7.788028 24 C 8.884569 8.060790 7.008575 1.345468 6.876037 25 C 10.310110 9.373551 8.375696 2.447374 5.400278 26 C 11.293993 10.532995 9.455863 3.729850 4.839684 27 C 12.617485 11.760624 10.727748 4.875328 3.513496 28 C 13.041529 11.957075 11.039110 5.079955 2.596590 29 C 12.206967 10.955505 10.135873 4.233810 3.519388 30 C 10.836579 9.631161 8.782900 2.846136 4.842982 31 C 14.448104 13.311959 12.424161 6.480952 1.163986 32 H 2.155491 2.101497 3.132962 9.013648 16.512644 33 H 2.153028 3.245038 2.136790 6.570739 13.998683 34 H 4.349481 4.256092 3.708619 5.827104 13.221936 35 H 6.828964 5.692585 6.117716 7.872288 14.495775 36 H 6.329894 4.822008 4.214530 2.559861 9.759842 37 H 9.172127 8.893120 7.654260 3.348121 7.721734 38 H 11.128765 10.583490 9.423082 4.086755 5.636429 39 H 13.403727 12.657708 11.577721 5.836594 3.495178 40 H 12.713599 11.307057 10.592209 4.870661 3.504928 41 H 10.260888 8.899037 8.155764 2.487386 5.659311 42 H 4.220453 2.509294 2.057890 4.783980 12.011294 43 H 3.988233 3.238773 2.080112 4.525866 11.803372 11 12 13 14 15 11 C 0.000000 12 C 2.095780 0.000000 13 C 3.485130 2.532780 0.000000 14 C 4.369337 3.296980 1.559671 0.000000 15 C 4.260195 3.832196 2.585520 1.577697 0.000000 16 C 4.419756 4.024569 3.611126 2.577375 1.401094 17 C 4.945573 5.041431 4.763709 3.853448 2.405306 18 C 5.362919 5.812389 5.158578 4.390852 2.813162 19 C 5.197644 5.654122 4.487976 3.884051 2.431155 20 C 4.646852 4.736534 3.211048 2.610151 1.400242 21 C 5.725069 4.667429 2.500720 1.483117 2.462068 22 C 6.867839 5.522964 3.562620 2.578841 3.660560 23 C 8.844737 7.165293 5.628727 4.756013 5.901918 24 C 9.058203 7.602651 5.677022 4.814115 5.820815 25 C 10.426296 9.030495 6.999163 6.186736 7.100660 26 C 11.525150 9.989787 8.118269 7.323814 8.311646 27 C 12.796787 11.316497 9.357419 8.587024 9.512427 28 C 13.077121 11.769555 9.622497 8.873996 9.669630 29 C 12.126496 10.974644 8.705261 7.968058 8.656903 30 C 10.780644 9.603593 7.361786 6.591775 7.322936 31 C 14.454193 13.179820 10.997652 10.271363 11.026748 32 H 1.081133 3.138815 4.472885 5.329358 5.018121 33 H 3.155143 1.079375 2.860798 3.398035 4.214694 34 H 4.549044 3.783510 3.836471 2.795978 2.179051 35 H 6.153423 6.769698 6.232517 5.475198 3.897953 36 H 6.018899 5.286206 2.910248 2.196165 2.698166 37 H 9.661680 7.875354 6.538907 5.701998 6.863324 38 H 11.486526 9.816032 8.159203 7.369175 8.446476 39 H 13.654389 12.091977 10.234047 9.472078 10.441222 40 H 12.525179 11.521376 9.159275 8.460821 9.027749 41 H 10.092700 9.077288 6.735744 5.985300 6.591979 42 H 3.758136 3.343853 1.086604 2.185057 2.849610 43 H 4.112873 2.775958 1.091722 2.161582 3.515619 16 17 18 19 20 16 C 0.000000 17 C 1.389771 0.000000 18 C 2.439859 1.399499 0.000000 19 C 2.798282 2.392695 1.385422 0.000000 20 C 2.400070 2.731513 2.382787 1.370180 0.000000 21 C 3.581621 4.721587 5.032619 4.316755 3.035969 22 C 4.543787 5.720916 6.149872 5.541371 4.336392 23 C 6.501899 7.700221 8.306701 7.858925 6.718638 24 C 6.615153 7.709454 8.086230 7.468928 6.364315 25 C 7.927989 8.935658 9.193157 8.512884 7.482520 26 C 9.049176 10.092383 10.443615 9.833443 8.795660 27 C 10.281272 11.263641 11.524849 10.869300 9.885403 28 C 10.527075 11.410848 11.502233 10.751137 9.845298 29 C 9.587227 10.408031 10.385099 9.562341 8.696772 30 C 8.256921 9.133226 9.177670 8.374549 7.442680 31 C 11.891187 12.728429 12.759070 11.987305 11.132208 32 H 5.083530 5.357622 5.632200 5.536024 5.213791 33 H 4.340816 5.497781 6.414081 6.306225 5.305702 34 H 1.082289 2.133035 3.405233 3.879489 3.400528 35 H 3.405057 2.144382 1.089017 2.179158 3.387771 36 H 3.977686 4.901561 4.904660 3.953507 2.730220 37 H 7.359080 8.562798 9.247394 8.870228 7.745659 38 H 9.086590 10.195767 10.684226 10.164256 9.086951 39 H 11.158293 12.164302 12.486152 11.873746 10.879464 40 H 10.004690 10.730193 10.568074 9.679984 8.902593 41 H 7.597876 8.406804 8.337874 7.461137 6.567052 42 H 4.076305 5.042974 5.142371 4.226817 2.973001 43 H 4.476221 5.719984 6.197524 5.533355 4.219421 21 22 23 24 25 21 C 0.000000 22 C 1.384073 0.000000 23 C 3.808945 2.440025 0.000000 24 C 3.543782 2.236842 1.405674 0.000000 25 C 4.825153 3.621748 2.560520 1.475928 0.000000 26 C 6.046633 4.750000 3.026107 2.514637 1.405612 27 C 7.248550 6.010683 4.413994 3.787352 2.428446 28 C 7.445688 6.358013 5.231766 4.279457 2.803694 29 C 6.498688 5.572200 4.984416 3.769817 2.428594 30 C 5.129440 4.185052 3.807476 2.488868 1.405979 31 C 8.828487 7.774865 6.638846 5.712053 4.236308 32 H 6.660599 7.856294 9.890289 10.061052 11.410831 33 H 4.663477 5.269609 6.596815 7.206571 8.653887 34 H 3.894996 4.633313 6.296422 6.637756 8.014562 35 H 6.069162 7.147209 9.253620 9.002903 10.051242 36 H 1.083660 2.088292 4.473252 3.881266 4.942137 37 H 4.854680 3.502021 1.080496 2.239023 2.946260 38 H 6.228815 4.864301 2.718766 2.751381 2.169973 39 H 8.181837 6.897623 5.064999 4.661406 3.410665 40 H 6.978293 6.212170 5.929131 4.636725 3.411289 41 H 4.503280 3.799473 4.085637 2.681700 2.153285 42 H 2.710820 3.896532 6.111173 5.918628 7.115440 43 H 2.758273 3.456439 5.190519 5.357717 6.673009 26 27 28 29 30 26 C 0.000000 27 C 1.388776 0.000000 28 C 2.416676 1.405201 0.000000 29 C 2.798167 2.434899 1.405863 0.000000 30 C 2.423134 2.797384 2.416092 1.387886 0.000000 31 C 3.725838 2.457031 1.432614 2.458406 3.725770 32 H 12.540255 13.796571 14.030378 13.037216 11.704694 33 H 9.499404 10.853575 11.421955 10.737163 9.367686 34 H 9.020984 10.307861 10.693735 9.867213 8.517267 35 H 11.297744 12.335268 12.261677 11.128382 9.973453 36 H 6.273588 7.349596 7.341116 6.245877 4.942887 37 H 2.889978 4.226105 5.278975 5.317650 4.326999 38 H 1.083522 2.130648 3.390527 3.881560 3.413207 39 H 2.148867 1.083679 2.161782 3.416789 3.881056 40 H 3.882015 3.416683 2.162261 1.083856 2.148814 41 H 3.402349 3.880349 3.399972 2.145574 1.082999 42 H 8.320928 9.474432 9.588257 8.568090 7.278459 43 H 7.684525 8.936555 9.297551 8.487068 7.160324 31 32 33 34 35 31 C 0.000000 32 H 15.394272 0.000000 33 H 12.842443 4.169725 0.000000 34 H 12.084575 5.285000 3.876995 0.000000 35 H 13.476841 6.279228 7.394381 4.270905 0.000000 36 H 8.661628 6.862478 5.450064 4.527663 5.889743 37 H 6.613373 10.721784 7.201895 7.045931 10.179074 38 H 4.585714 12.529714 9.223127 8.930032 11.565110 39 H 2.680009 14.672530 11.563465 11.116786 13.297722 40 H 2.681609 13.387379 11.370286 10.384909 11.255290 41 H 4.601104 10.972007 8.952993 7.972238 9.120083 42 H 10.914119 4.601648 3.841122 4.536065 6.179745 43 H 10.674122 5.139304 2.774210 4.522801 7.279196 36 37 38 39 40 36 H 0.000000 37 H 5.550797 0.000000 38 H 6.627620 2.217460 0.000000 39 H 8.349169 4.665555 2.451459 0.000000 40 H 6.568419 6.342060 4.965377 4.312103 0.000000 41 H 4.137657 4.814311 4.308354 4.964026 2.476161 42 H 2.697066 7.084138 8.491854 10.404667 8.905938 43 H 3.307805 6.021078 7.647514 9.756341 9.018670 41 42 43 41 H 0.000000 42 H 6.545369 0.000000 43 H 6.655089 1.779444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098242 0.0577511 0.0545797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.5988420053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.034502 -0.009570 0.004127 Rot= 0.999999 0.000054 -0.000152 -0.001495 Ang= 0.17 deg. B after Tr= 0.016290 -0.016952 0.008645 Rot= 1.000000 0.000537 -0.000328 -0.000532 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2698. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1716 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 1755. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1754.74767828 A.U. after 13 cycles NFock= 13 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 -0.000739088 -0.000510517 -0.000436139 2 9 0.000289954 0.000578139 0.000464382 3 9 0.000573592 -0.001170843 0.001131182 4 8 0.001156093 -0.000750678 -0.000317126 5 1 -0.001147551 0.000107717 -0.000361762 6 7 -0.000510957 0.000892361 0.000727711 7 7 -0.000549164 -0.000883528 -0.000459630 8 7 -0.000178239 0.000548362 0.001714258 9 7 -0.000375884 -0.000421624 0.000737773 10 7 0.000135959 0.000041053 -0.000484261 11 6 0.000795719 0.000306649 -0.001109439 12 6 0.000258306 -0.000361065 -0.000384609 13 6 -0.000240279 -0.000141029 -0.000860597 14 6 -0.000165071 0.001009572 -0.000868821 15 6 0.000463528 0.000295986 0.000965810 16 6 -0.000531573 -0.000124601 0.000312351 17 6 -0.000233732 0.000033069 -0.000422352 18 6 -0.000102728 -0.000052599 -0.000234650 19 6 -0.000480697 -0.001232873 -0.000199076 20 6 0.000789868 -0.000403983 -0.000321825 21 6 0.000018277 0.000596966 0.000382722 22 6 0.000868736 0.000544669 -0.000349633 23 6 0.000797822 -0.000008236 0.000806772 24 6 -0.000583506 0.000390365 -0.000481161 25 6 0.000045384 -0.000288663 -0.000179959 26 6 -0.000067020 0.000642080 0.000047758 27 6 0.000083611 0.000306552 -0.000478042 28 6 -0.000058597 0.000393762 0.000180115 29 6 0.000102865 -0.000748128 -0.000084657 30 6 0.000008310 -0.000037754 0.000051278 31 6 -0.000225341 -0.000201684 0.000813906 32 1 0.000075880 0.000075102 -0.000239786 33 1 -0.000094840 -0.000237483 0.000028803 34 1 0.000203977 -0.000062243 -0.000390505 35 1 -0.000015748 0.000071374 -0.000030839 36 1 -0.000166583 0.000503484 -0.000283929 37 1 -0.000058971 -0.000000168 0.000266085 38 1 0.000084356 -0.000307334 -0.000127551 39 1 -0.000055874 -0.000015807 0.000264427 40 1 -0.000057910 0.000163114 0.000171019 41 1 0.000075028 -0.000047166 -0.000267989 42 1 -0.000194761 0.000707229 -0.000128646 43 1 0.000006846 -0.000199597 0.000436633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714258 RMS 0.000504626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003578147 RMS 0.000561484 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.57D-04 DEPred=-6.49D-04 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.65D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00860 0.01020 0.01074 0.01079 Eigenvalues --- 0.01347 0.01411 0.01489 0.01526 0.01606 Eigenvalues --- 0.01649 0.01683 0.01733 0.01759 0.01883 Eigenvalues --- 0.01969 0.02020 0.02021 0.02064 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02136 0.02162 Eigenvalues --- 0.02162 0.02166 0.02172 0.02176 0.02239 Eigenvalues --- 0.02245 0.02260 0.02398 0.02405 0.02450 Eigenvalues --- 0.02490 0.03269 0.04321 0.05464 0.06595 Eigenvalues --- 0.07219 0.07451 0.09488 0.11858 0.12913 Eigenvalues --- 0.15985 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16161 Eigenvalues --- 0.16255 0.17133 0.19561 0.22002 0.22149 Eigenvalues --- 0.22162 0.22981 0.23478 0.23589 0.23673 Eigenvalues --- 0.23844 0.24083 0.24703 0.24970 0.24974 Eigenvalues --- 0.24993 0.24998 0.24999 0.25000 0.25193 Eigenvalues --- 0.25792 0.26370 0.26528 0.27368 0.33150 Eigenvalues --- 0.34345 0.34529 0.34985 0.34995 0.35050 Eigenvalues --- 0.35246 0.35365 0.35392 0.35440 0.35553 Eigenvalues --- 0.35632 0.35811 0.35880 0.35948 0.38267 Eigenvalues --- 0.38766 0.40567 0.41128 0.41155 0.41894 Eigenvalues --- 0.42778 0.43605 0.44379 0.44781 0.44968 Eigenvalues --- 0.45596 0.46078 0.46154 0.46710 0.47699 Eigenvalues --- 0.47858 0.49309 0.50299 0.50983 0.51130 Eigenvalues --- 0.52466 0.53140 0.53407 0.54493 0.55615 Eigenvalues --- 0.58445 0.62119 1.25652 RFO step: Lambda=-1.53081222D-04 EMin= 2.30164417D-03 Quartic linear search produced a step of -0.28342. Iteration 1 RMS(Cart)= 0.02350358 RMS(Int)= 0.00011093 Iteration 2 RMS(Cart)= 0.00020132 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37987 0.00064 0.00247 -0.00146 0.00100 3.38087 R2 3.20552 0.00078 0.00390 -0.00290 0.00099 3.20651 R3 2.56391 -0.00076 -0.00231 0.00181 -0.00049 2.56342 R4 2.60929 0.00044 -0.00409 0.00573 0.00164 2.61093 R5 1.82934 0.00111 0.00079 0.00067 0.00146 1.83080 R6 2.68037 0.00068 0.00246 -0.00243 0.00003 2.68040 R7 2.58002 -0.00029 0.00006 -0.00053 -0.00047 2.57955 R8 2.50286 0.00010 -0.00054 0.00014 -0.00040 2.50246 R9 2.57637 0.00063 0.00086 -0.00072 0.00015 2.57652 R10 2.50205 0.00007 -0.00026 0.00037 0.00011 2.50216 R11 2.55437 0.00031 0.00075 -0.00011 0.00064 2.55501 R12 2.74079 -0.00040 -0.00100 0.00043 -0.00057 2.74022 R13 2.54203 0.00038 -0.00155 0.00252 0.00097 2.54300 R14 2.54257 -0.00054 0.00150 -0.00243 -0.00093 2.54164 R15 2.19961 -0.00046 -0.00010 -0.00017 -0.00027 2.19935 R16 2.04305 0.00026 0.00022 0.00011 0.00034 2.04338 R17 2.03972 0.00023 0.00024 0.00017 0.00041 2.04013 R18 2.94735 -0.00046 -0.00123 0.00082 -0.00041 2.94694 R19 2.05338 0.00062 0.00050 0.00048 0.00098 2.05437 R20 2.06305 0.00040 0.00041 0.00048 0.00089 2.06394 R21 2.98141 -0.00241 0.00011 -0.00614 -0.00602 2.97539 R22 2.80269 0.00089 -0.00033 0.00213 0.00179 2.80448 R23 2.64768 0.00034 -0.00019 0.00095 0.00077 2.64846 R24 2.64607 -0.00252 -0.00022 -0.00334 -0.00356 2.64251 R25 2.62629 0.00034 0.00038 0.00009 0.00048 2.62677 R26 2.04523 0.00007 0.00015 -0.00000 0.00015 2.04538 R27 2.64467 -0.00029 0.00154 -0.00271 -0.00117 2.64350 R28 2.61807 -0.00015 -0.00351 0.00409 0.00057 2.61864 R29 2.05794 0.00006 -0.00026 0.00046 0.00021 2.05815 R30 2.58926 -0.00005 -0.00180 0.00219 0.00037 2.58964 R31 2.61552 0.00042 0.00109 -0.00063 0.00045 2.61597 R32 2.04782 0.00046 0.00018 0.00054 0.00072 2.04854 R33 2.65634 -0.00010 -0.00263 0.00302 0.00040 2.65674 R34 2.04184 0.00016 0.00003 0.00033 0.00036 2.04220 R35 2.78910 -0.00013 0.00014 -0.00042 -0.00028 2.78882 R36 2.65622 -0.00023 -0.00007 -0.00031 -0.00038 2.65584 R37 2.65691 -0.00018 0.00019 -0.00073 -0.00053 2.65638 R38 2.62441 0.00012 -0.00031 0.00074 0.00043 2.62484 R39 2.04756 0.00033 0.00038 0.00028 0.00066 2.04821 R40 2.65544 -0.00018 0.00021 -0.00070 -0.00049 2.65496 R41 2.04786 0.00022 0.00024 0.00020 0.00044 2.04830 R42 2.65670 -0.00015 -0.00007 -0.00021 -0.00028 2.65642 R43 2.70725 0.00027 -0.00010 0.00074 0.00063 2.70788 R44 2.62273 0.00023 -0.00013 0.00072 0.00058 2.62331 R45 2.04819 0.00019 0.00027 0.00008 0.00036 2.04855 R46 2.04657 0.00018 0.00008 0.00036 0.00044 2.04701 A1 1.55059 0.00007 -0.00094 0.00187 0.00090 1.55150 A2 1.91162 -0.00057 -0.00189 -0.00089 -0.00278 1.90884 A3 1.78651 0.00096 0.00176 -0.00101 0.00074 1.78725 A4 1.78255 0.00096 0.00192 -0.00118 0.00073 1.78328 A5 1.91336 -0.00071 -0.00137 0.00068 -0.00069 1.91266 A6 2.11261 0.00013 -0.00029 -0.00004 -0.00032 2.11229 A7 2.25698 0.00058 0.00162 -0.00065 0.00097 2.25795 A8 1.96302 0.00053 -0.00000 0.00174 0.00172 1.96475 A9 2.01421 -0.00102 -0.00207 0.00137 -0.00071 2.01350 A10 2.14895 0.00047 0.00086 -0.00056 0.00029 2.14925 A11 2.11997 0.00055 0.00122 -0.00076 0.00045 2.12043 A12 1.92814 -0.00019 -0.00024 0.00017 -0.00007 1.92807 A13 2.21464 0.00001 0.00028 -0.00102 -0.00074 2.21390 A14 2.14040 0.00018 -0.00004 0.00085 0.00081 2.14121 A15 1.96772 0.00022 0.00062 0.00029 0.00091 1.96863 A16 1.87717 -0.00013 -0.00032 -0.00172 -0.00205 1.87512 A17 1.90256 0.00021 0.00140 0.00070 0.00210 1.90466 A18 1.92046 -0.00033 -0.00087 -0.00183 -0.00271 1.91776 A19 1.88362 -0.00013 -0.00069 0.00114 0.00046 1.88408 A20 1.91198 0.00017 -0.00013 0.00150 0.00137 1.91335 A21 1.82840 0.00029 0.00052 0.00287 0.00340 1.83180 A22 1.94973 0.00019 -0.00044 0.00191 0.00149 1.95121 A23 1.95242 0.00075 0.00147 0.00386 0.00534 1.95776 A24 1.93722 -0.00053 -0.00219 -0.00175 -0.00395 1.93327 A25 1.92887 -0.00016 0.00172 -0.00345 -0.00174 1.92713 A26 1.86857 -0.00053 -0.00106 -0.00341 -0.00449 1.86408 A27 2.08922 0.00279 0.00175 0.00448 0.00623 2.09546 A28 2.13511 -0.00358 -0.00398 -0.00339 -0.00737 2.12774 A29 2.05790 0.00078 0.00208 -0.00110 0.00099 2.05890 A30 2.07780 -0.00062 0.00107 -0.00256 -0.00146 2.07634 A31 2.13192 0.00047 -0.00071 0.00235 0.00163 2.13355 A32 2.07261 0.00013 -0.00055 0.00015 -0.00041 2.07220 A33 2.06288 0.00028 0.00079 -0.00024 0.00054 2.06342 A34 2.08940 -0.00026 0.00032 -0.00149 -0.00118 2.08822 A35 2.12975 -0.00002 -0.00109 0.00159 0.00052 2.13027 A36 2.06724 -0.00030 -0.00443 0.00465 0.00021 2.06745 A37 2.06798 0.00020 0.00257 -0.00266 -0.00009 2.06789 A38 2.14673 0.00010 0.00179 -0.00200 -0.00021 2.14652 A39 2.08911 0.00032 0.00936 -0.01037 -0.00103 2.08809 A40 2.05585 -0.00205 0.00217 -0.00705 -0.00489 2.05097 A41 2.08492 0.00222 0.00510 -0.00062 0.00448 2.08939 A42 2.14135 -0.00016 -0.00724 0.00795 0.00070 2.14205 A43 2.23635 0.00155 0.00126 0.00230 0.00356 2.23992 A44 2.03851 -0.00107 0.00001 -0.00315 -0.00314 2.03537 A45 2.00832 -0.00049 -0.00127 0.00085 -0.00042 2.00790 A46 1.96235 -0.00056 0.00023 -0.00212 -0.00192 1.96043 A47 2.19140 0.00110 0.00009 0.00257 0.00267 2.19407 A48 2.12821 -0.00053 -0.00029 -0.00021 -0.00050 2.12772 A49 1.95256 -0.00018 -0.00030 -0.00030 -0.00063 1.95193 A50 2.09674 0.00032 0.00025 0.00114 0.00138 2.09812 A51 2.23388 -0.00014 0.00003 -0.00081 -0.00079 2.23310 A52 1.99614 0.00014 0.00101 -0.00105 -0.00005 1.99609 A53 2.09881 -0.00025 -0.00149 0.00120 -0.00028 2.09853 A54 2.18815 0.00011 0.00049 -0.00011 0.00039 2.18854 A55 2.12096 0.00035 0.00026 0.00105 0.00131 2.12227 A56 2.08446 -0.00016 0.00021 -0.00085 -0.00065 2.08382 A57 2.07776 -0.00019 -0.00047 -0.00019 -0.00066 2.07710 A58 2.10651 0.00013 0.00031 0.00011 0.00041 2.10693 A59 2.10810 -0.00016 -0.00054 -0.00010 -0.00064 2.10746 A60 2.06856 0.00003 0.00023 -0.00001 0.00022 2.06878 A61 2.09012 0.00020 0.00032 0.00030 0.00062 2.09074 A62 2.09808 0.00007 0.00017 0.00039 0.00056 2.09863 A63 2.09499 -0.00027 -0.00049 -0.00069 -0.00118 2.09381 A64 2.09503 -0.00041 -0.00072 -0.00062 -0.00133 2.09370 A65 2.09351 0.00007 0.00018 0.00018 0.00036 2.09387 A66 2.09464 0.00034 0.00054 0.00043 0.00097 2.09562 A67 2.08956 0.00029 0.00051 0.00049 0.00100 2.09056 A68 2.09456 -0.00029 -0.00055 -0.00070 -0.00125 2.09330 A69 2.09907 0.00001 0.00004 0.00021 0.00026 2.09932 A70 2.10738 -0.00002 0.00004 -0.00009 -0.00004 2.10734 A71 2.08091 -0.00021 -0.00066 -0.00035 -0.00101 2.07990 A72 2.09489 0.00023 0.00061 0.00044 0.00105 2.09594 A73 3.13618 0.00045 0.00233 0.01287 0.01520 3.15138 A74 3.14085 0.00004 0.00025 0.00096 0.00121 3.14206 D1 0.00424 -0.00044 -0.00474 -0.01021 -0.01495 -0.01071 D2 3.09322 -0.00028 -0.00407 -0.00511 -0.00918 3.08404 D3 -0.01072 0.00048 0.00509 0.01070 0.01580 0.00507 D4 3.13342 0.00011 0.00064 0.00362 0.00426 3.13768 D5 -2.93271 0.00046 0.00169 0.00870 0.01039 -2.92231 D6 -0.83404 0.00009 -0.00086 0.00939 0.00853 -0.82551 D7 1.26041 0.00007 -0.00151 0.00903 0.00752 1.26793 D8 0.00545 -0.00023 -0.00138 -0.00365 -0.00503 0.00042 D9 3.13671 0.00001 -0.00021 0.00097 0.00076 3.13746 D10 -0.00489 0.00008 0.00033 0.00103 0.00136 -0.00353 D11 3.13831 0.00002 -0.00026 0.00021 -0.00005 3.13827 D12 0.00031 -0.00020 -0.00146 -0.00364 -0.00510 -0.00479 D13 -3.12011 -0.00014 0.00009 -0.00307 -0.00297 -3.12308 D14 -0.00364 0.00027 0.00178 0.00457 0.00636 0.00272 D15 -3.13509 0.00004 0.00064 0.00004 0.00068 -3.13441 D16 0.00309 0.00007 0.00072 0.00169 0.00241 0.00550 D17 -3.14003 0.00013 0.00128 0.00246 0.00375 -3.13628 D18 3.12124 -0.00000 -0.00104 0.00106 0.00003 3.12127 D19 -0.02188 0.00005 -0.00048 0.00184 0.00136 -0.02052 D20 1.80013 -0.00026 -0.00087 -0.00543 -0.00630 1.79383 D21 -0.32011 0.00011 0.00005 -0.00213 -0.00208 -0.32219 D22 -2.39174 -0.00014 -0.00038 -0.00332 -0.00370 -2.39544 D23 -1.31569 -0.00017 0.00107 -0.00475 -0.00368 -1.31937 D24 2.84726 0.00020 0.00200 -0.00145 0.00054 2.84780 D25 0.77563 -0.00005 0.00157 -0.00265 -0.00108 0.77455 D26 0.00376 0.00028 0.00302 0.00681 0.00982 0.01359 D27 -3.08739 0.00006 0.00237 0.00182 0.00419 -3.08320 D28 -0.01229 0.00009 0.00092 0.00149 0.00240 -0.00989 D29 -3.14108 -0.00006 -0.00095 -0.00190 -0.00285 3.13925 D30 1.12515 -0.00009 0.00087 0.00361 0.00448 1.12962 D31 -0.98183 -0.00021 0.00224 0.00052 0.00277 -0.97906 D32 -3.05229 0.00089 0.00386 0.00809 0.01194 -3.04035 D33 -3.06255 -0.00034 0.00026 0.00033 0.00060 -3.06195 D34 1.11366 -0.00045 0.00164 -0.00275 -0.00111 1.11255 D35 -0.95680 0.00065 0.00325 0.00481 0.00806 -0.94874 D36 -0.97707 -0.00040 -0.00081 0.00178 0.00097 -0.97610 D37 -3.08404 -0.00051 0.00057 -0.00131 -0.00074 -3.08478 D38 1.12868 0.00059 0.00218 0.00626 0.00843 1.13711 D39 -0.04888 0.00017 0.01435 0.00167 0.01602 -0.03287 D40 3.14039 0.00025 0.01767 0.00185 0.01953 -3.12326 D41 1.98478 0.00031 0.01334 0.00534 0.01867 2.00345 D42 -1.10913 0.00039 0.01666 0.00552 0.02218 -1.08695 D43 -2.19191 -0.00052 0.01351 -0.00203 0.01148 -2.18044 D44 0.99736 -0.00044 0.01683 -0.00185 0.01499 1.01235 D45 0.12162 0.00023 0.00382 0.00237 0.00619 0.12781 D46 -3.02208 0.00028 0.00422 0.00534 0.00956 -3.01252 D47 -1.90842 -0.00050 0.00115 -0.00139 -0.00023 -1.90865 D48 1.23107 -0.00045 0.00155 0.00158 0.00314 1.23421 D49 2.26298 0.00057 0.00347 0.00486 0.00832 2.27130 D50 -0.88072 0.00062 0.00387 0.00783 0.01170 -0.86903 D51 -3.11448 0.00014 0.00113 0.00217 0.00331 -3.11117 D52 -0.01792 -0.00007 -0.00299 0.00039 -0.00260 -0.02052 D53 -0.01848 -0.00006 -0.00225 0.00192 -0.00030 -0.01878 D54 3.07808 -0.00027 -0.00637 0.00014 -0.00621 3.07187 D55 0.06262 -0.00028 -0.00110 -0.00758 -0.00866 0.05395 D56 -3.12892 0.00007 -0.00015 -0.00113 -0.00127 -3.13019 D57 -3.03211 -0.00026 0.00217 -0.00755 -0.00536 -3.03747 D58 0.05954 0.00009 0.00312 -0.00110 0.00203 0.06156 D59 -3.14033 0.00001 -0.00102 0.00324 0.00223 -3.13809 D60 -0.05040 0.00000 -0.00051 0.00002 -0.00048 -0.05088 D61 0.04476 0.00020 0.00296 0.00491 0.00788 0.05264 D62 3.13468 0.00019 0.00347 0.00168 0.00517 3.13985 D63 -3.11446 -0.00001 0.00245 -0.00554 -0.00308 -3.11754 D64 0.07904 0.00001 0.00376 -0.00504 -0.00128 0.07776 D65 0.07956 -0.00001 0.00192 -0.00230 -0.00038 0.07918 D66 -3.01012 -0.00000 0.00323 -0.00181 0.00142 -3.00870 D67 -0.03845 0.00003 -0.00099 0.00301 0.00203 -0.03642 D68 3.04874 0.00002 -0.00234 0.00249 0.00014 3.04888 D69 3.06020 0.00016 -0.00064 0.00499 0.00437 3.06457 D70 -0.03065 -0.00008 -0.00151 -0.00139 -0.00291 -0.03357 D71 0.06870 -0.00005 -0.00061 -0.00062 -0.00123 0.06747 D72 -3.13021 0.00014 0.00014 0.00489 0.00504 -3.12517 D73 -3.07082 -0.00010 -0.00100 -0.00355 -0.00455 -3.07537 D74 0.01346 0.00009 -0.00025 0.00197 0.00172 0.01517 D75 0.01561 -0.00044 -0.00465 -0.00951 -0.01416 0.00145 D76 -3.13954 -0.00029 -0.00268 -0.00591 -0.00860 3.13505 D77 -3.12878 -0.00003 0.00023 -0.00174 -0.00151 -3.13029 D78 -0.00075 0.00012 0.00220 0.00186 0.00405 0.00330 D79 -3.08550 0.00009 0.00205 0.00096 0.00301 -3.08249 D80 0.05610 0.00007 0.00196 0.00063 0.00259 0.05869 D81 0.07039 -0.00008 -0.00004 -0.00282 -0.00285 0.06754 D82 -3.07119 -0.00009 -0.00013 -0.00315 -0.00328 -3.07447 D83 -3.13955 0.00000 0.00006 -0.00001 0.00004 -3.13951 D84 0.00669 0.00001 0.00026 -0.00001 0.00025 0.00694 D85 0.00203 0.00001 0.00015 0.00031 0.00046 0.00250 D86 -3.13491 0.00002 0.00036 0.00032 0.00068 -3.13423 D87 3.13974 0.00000 0.00001 -0.00003 -0.00002 3.13972 D88 -0.00064 0.00000 -0.00014 0.00018 0.00004 -0.00060 D89 -0.00184 -0.00001 -0.00009 -0.00034 -0.00043 -0.00228 D90 3.14095 -0.00001 -0.00023 -0.00014 -0.00037 3.14059 D91 -0.00080 -0.00001 -0.00009 -0.00004 -0.00013 -0.00092 D92 -3.14081 -0.00000 0.00001 -0.00003 -0.00002 -3.14083 D93 3.13625 -0.00001 -0.00029 -0.00005 -0.00034 3.13592 D94 -0.00376 -0.00001 -0.00019 -0.00004 -0.00023 -0.00399 D95 -0.00066 -0.00001 -0.00004 -0.00021 -0.00025 -0.00091 D96 3.14146 -0.00000 0.00001 -0.00011 -0.00010 3.14136 D97 3.13935 -0.00001 -0.00014 -0.00021 -0.00035 3.13900 D98 -0.00171 -0.00001 -0.00009 -0.00012 -0.00020 -0.00191 D99 0.00085 0.00001 0.00011 0.00017 0.00028 0.00113 D100 -3.14117 0.00000 0.00004 0.00009 0.00013 -3.14104 D101 -3.14128 0.00001 0.00005 0.00008 0.00013 -3.14114 D102 -0.00011 -0.00000 -0.00001 -0.00000 -0.00002 -0.00013 D103 0.00042 -0.00000 -0.00004 0.00010 0.00006 0.00048 D104 3.14079 -0.00000 0.00010 -0.00010 -0.00000 3.14079 D105 -3.14075 0.00001 0.00003 0.00019 0.00022 -3.14053 D106 -0.00037 0.00001 0.00017 -0.00002 0.00015 -0.00022 Item Value Threshold Converged? Maximum Force 0.003578 0.000002 NO RMS Force 0.000561 0.000001 NO Maximum Displacement 0.082326 0.000006 NO RMS Displacement 0.023498 0.000004 NO Predicted change in Energy=-1.202507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174369 5.325139 7.733848 2 9 0 -0.358419 7.453020 1.379750 3 9 0 2.921959 10.173083 4.800925 4 8 0 2.672279 5.918009 5.007780 5 1 0 1.723263 5.725761 4.975874 6 7 0 5.250998 6.060499 1.651165 7 7 0 4.966442 8.137376 2.529068 8 7 0 4.758503 7.180566 3.477874 9 7 0 1.854497 7.711921 8.754476 10 7 0 -0.057779 9.175320 15.990472 11 6 0 5.258814 7.412140 1.460537 12 6 0 4.929286 5.955698 2.931454 13 6 0 4.382457 7.539611 4.831521 14 6 0 2.865044 7.319109 5.115668 15 6 0 1.982259 8.112097 4.080806 16 6 0 1.168895 7.418089 3.174712 17 6 0 0.426882 8.139680 2.246869 18 6 0 0.420204 9.538413 2.227749 19 6 0 1.253435 10.214726 3.104425 20 6 0 2.023750 9.506858 3.989566 21 6 0 2.510879 7.831069 6.462857 22 6 0 2.173265 7.108784 7.594512 23 6 0 1.757941 5.485613 9.370918 24 6 0 1.628557 6.833822 9.747883 25 6 0 1.268562 7.313592 11.096272 26 6 0 1.094967 6.425697 12.171764 27 6 0 0.753660 6.897046 13.432981 28 6 0 0.580396 8.275879 13.639533 29 6 0 0.753739 9.172990 12.571274 30 6 0 1.094591 8.691266 11.314751 31 6 0 0.228010 8.766315 14.939010 32 1 0 5.489891 7.873850 0.510453 33 1 0 4.810308 5.043530 3.496532 34 1 0 1.133387 6.336810 3.141586 35 1 0 -0.275908 10.045401 1.560975 36 1 0 2.512225 8.907732 6.589096 37 1 0 1.617087 4.607463 9.984838 38 1 0 1.228784 5.358650 12.036586 39 1 0 0.622383 6.205427 14.257174 40 1 0 0.620459 10.236861 12.731181 41 1 0 1.228674 9.378038 10.487853 42 1 0 4.636710 8.587034 4.973292 43 1 0 4.949296 6.926016 5.535138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163620 0.000000 3 F 5.715198 5.464802 0.000000 4 O 2.833876 4.970312 4.267409 0.000000 5 H 2.823193 4.499881 4.609354 0.968819 0.000000 6 N 6.856051 5.786048 5.679680 4.235206 4.859080 7 N 6.541719 5.490303 3.672241 4.041385 4.724506 8 N 5.313537 5.537079 3.752135 2.878714 3.684175 9 N 2.615479 7.703935 4.777799 4.233748 4.270818 10 N 9.379671 14.714955 11.622407 11.776367 11.678739 11 C 7.295465 5.617963 4.923606 4.637405 5.263230 12 C 5.572267 5.710480 5.030966 3.067023 3.809345 13 C 4.266502 5.864992 3.011506 2.363338 3.222142 14 C 3.362710 4.936166 2.871841 1.418407 1.965188 15 C 4.598778 3.634399 2.376819 2.479805 2.561800 16 C 5.116360 2.357074 3.647984 2.805449 2.532879 17 C 6.409547 1.356501 4.108934 4.195267 3.867179 18 C 7.151636 2.382062 3.644559 5.089965 4.877137 19 C 6.796157 3.633125 2.379878 4.908937 4.886089 20 C 5.615079 4.087068 1.381643 3.786448 3.919156 21 C 2.829902 5.849254 2.901040 2.408962 2.695140 22 C 1.789080 6.719464 4.213621 2.891045 2.995417 23 C 1.696810 8.497555 6.649222 4.478834 4.401737 24 C 2.574951 8.623058 6.107041 4.939296 4.899882 25 C 4.010029 9.852782 7.109276 6.402172 6.339340 26 C 4.698024 10.937791 8.468179 7.353116 7.257100 27 C 6.080249 12.117187 9.484004 8.696185 8.592712 28 C 6.791519 12.323179 9.338270 9.189270 9.103199 29 C 6.342306 11.377407 8.128941 8.454711 8.397230 30 C 5.031859 10.116755 6.925676 7.068093 7.026437 31 C 8.218538 13.635328 10.583814 10.616808 10.523537 32 H 8.346619 5.927521 5.503535 5.655989 6.224288 33 H 4.998232 6.082940 5.619575 2.760390 3.490522 34 H 4.816222 2.564269 4.546360 2.454845 2.021372 35 H 8.147950 2.600018 4.554111 6.132507 5.858114 36 H 3.776186 6.123240 2.228576 3.385944 3.653749 37 H 2.427463 9.276172 7.716979 5.253767 5.133380 38 H 4.405543 10.976053 8.854400 7.197268 7.087520 39 H 6.762939 12.974841 10.509566 9.478184 9.358662 40 H 7.177255 11.728724 8.257720 9.083687 9.039413 41 H 4.990478 9.443628 5.986690 6.639804 6.630660 42 H 4.931912 6.257064 2.342143 3.314193 4.083511 43 H 3.885532 6.761422 3.897770 2.545387 3.487217 6 7 8 9 10 6 N 0.000000 7 N 2.272686 0.000000 8 N 2.198629 1.363435 0.000000 9 N 8.044903 6.972871 6.046332 0.000000 10 N 15.604518 14.405886 13.555100 7.626138 0.000000 11 C 1.365039 1.324087 2.091312 8.054862 15.572219 12 C 1.324244 2.218786 1.352052 6.815148 14.344851 13 C 3.613420 2.449419 1.450064 4.670102 12.120785 14 C 4.390861 3.431608 2.507339 3.796898 11.412703 15 C 4.560358 3.363611 2.989783 4.692511 12.129813 16 C 4.563750 3.918622 3.610209 5.629401 12.993702 17 C 5.286772 4.548324 4.604152 6.676078 13.791087 18 C 5.980377 4.766758 5.093436 6.927585 13.775807 19 C 5.945593 4.293349 4.650923 6.208735 12.994225 20 C 5.268837 3.559210 3.626615 5.094587 12.184598 21 C 5.813394 4.647398 3.792768 2.386745 9.958939 22 C 6.774565 5.875251 4.861617 1.345698 8.929741 23 C 8.492735 8.008573 6.826728 2.312092 7.792899 24 C 8.903761 8.059282 7.016396 1.344977 6.877228 25 C 10.326669 9.367493 8.380774 2.446629 5.401704 26 C 11.317640 10.530895 9.464409 3.729491 4.844769 27 C 12.638713 11.755054 10.734213 4.874861 3.519904 28 C 13.055397 11.945669 11.041540 5.079877 2.596763 29 C 12.213178 10.939162 10.133993 4.232533 3.514184 30 C 10.843503 9.616978 8.781977 2.844570 4.839900 31 C 14.460936 13.298683 12.425683 6.481177 1.163844 32 H 2.155582 2.101964 3.133873 9.011450 16.495499 33 H 2.152630 3.245343 2.137746 6.595689 14.030984 34 H 4.387758 4.278963 3.737175 5.823699 13.212491 35 H 6.814270 5.662155 6.101399 7.856858 14.457352 36 H 6.323826 4.806294 4.208155 2.559579 9.749995 37 H 9.206885 8.903200 7.670068 3.347806 7.729045 38 H 11.159201 10.586988 9.435563 4.086764 5.644062 39 H 13.429689 12.655108 11.586704 5.836721 3.505311 40 H 12.714191 11.286210 10.587164 4.869533 3.494261 41 H 10.260225 8.879889 8.150361 2.484390 5.654633 42 H 4.218680 2.507020 2.056517 4.775341 11.990103 43 H 3.990664 3.241010 2.081715 4.534266 11.808649 11 12 13 14 15 11 C 0.000000 12 C 2.096046 0.000000 13 C 3.485368 2.533389 0.000000 14 C 4.370214 3.300117 1.559455 0.000000 15 C 4.253417 3.828320 2.579198 1.574509 0.000000 16 C 4.434622 4.042067 3.617563 2.579540 1.401504 17 C 4.949263 5.050750 4.763096 3.853308 2.404846 18 C 5.340581 5.801971 5.145317 4.386642 2.812154 19 C 5.157511 5.628598 4.464289 3.876465 2.430135 20 C 4.609716 4.708767 3.184721 2.600409 1.398358 21 C 5.722749 4.672956 2.499801 1.484067 2.456132 22 C 6.873012 5.537994 3.563742 2.582143 3.659133 23 C 8.862379 7.193408 5.631440 4.763879 5.910502 24 C 9.066054 7.624279 5.679148 4.818903 5.820211 25 C 10.429728 9.050361 6.999609 6.190025 7.096742 26 C 11.534343 10.015300 8.119578 7.329382 8.312330 27 C 12.802389 11.340374 9.357680 8.591495 9.510468 28 C 13.075228 11.788089 9.621789 8.876446 9.662365 29 C 12.117952 10.986915 8.702832 7.967468 8.644235 30 C 10.774157 9.616023 7.359935 6.591355 7.311181 31 C 14.450329 13.197840 10.996616 10.273578 11.018439 32 H 1.081311 3.139241 4.473227 5.329687 5.010754 33 H 3.155431 1.079593 2.862809 3.403515 4.213708 34 H 4.582729 3.820765 3.854746 2.803667 2.180450 35 H 6.130033 6.760025 6.218989 5.471206 3.896990 36 H 6.006885 5.285360 2.908365 2.195266 2.684291 37 H 9.684632 7.908137 6.542280 5.711325 6.875566 38 H 11.502642 9.846503 8.161813 7.376981 8.452434 39 H 13.664061 12.119559 10.235288 9.478236 10.442372 40 H 12.510828 11.529484 9.156004 8.458575 9.011000 41 H 10.079644 9.083287 6.732032 5.981410 6.574250 42 H 3.755908 3.343447 1.087125 2.183278 2.840459 43 H 4.115154 2.778685 1.092192 2.162079 3.510724 16 17 18 19 20 16 C 0.000000 17 C 1.390025 0.000000 18 C 2.439888 1.398880 0.000000 19 C 2.798797 2.392574 1.385725 0.000000 20 C 2.399525 2.730597 2.382510 1.370378 0.000000 21 C 3.575384 4.713050 5.022159 4.306049 3.027001 22 C 4.543023 5.719256 6.146419 5.536592 4.332291 23 C 6.517239 7.718023 8.321033 7.866892 6.723096 24 C 6.615076 7.708080 8.082533 7.463697 6.360779 25 C 7.922876 8.927641 9.182605 8.502143 7.475693 26 C 9.051919 10.093939 10.441634 9.828453 8.792300 27 C 10.279882 11.259664 11.517171 10.859828 9.879389 28 C 10.516396 11.394512 11.482528 10.733155 9.834654 29 C 9.568040 10.381132 10.355350 9.537093 8.681595 30 C 8.239340 9.109148 9.151287 8.351983 7.428786 31 C 11.878622 12.709156 12.736138 11.966904 11.120405 32 H 5.096764 5.359092 5.605497 5.491443 5.175430 33 H 4.359127 5.510193 6.409899 6.288590 5.284817 34 H 1.082369 2.133075 3.404995 3.879952 3.400151 35 H 3.405051 2.143861 1.089127 2.179403 3.387700 36 H 3.959998 4.877858 4.878079 3.928832 2.712032 37 H 7.380942 8.588906 9.269262 8.883340 7.753240 38 H 9.098224 10.208610 10.692871 10.166887 9.088131 39 H 11.161997 12.166634 12.484259 11.868299 10.875985 40 H 9.978595 10.693757 10.528533 9.647569 8.883578 41 H 7.571460 8.371990 8.301124 7.430725 6.548013 42 H 4.077630 5.035490 5.120747 4.193876 2.939618 43 H 4.483880 5.721707 6.186770 5.512111 4.196232 21 22 23 24 25 21 C 0.000000 22 C 1.384313 0.000000 23 C 3.811155 2.441884 0.000000 24 C 3.544628 2.238150 1.405885 0.000000 25 C 4.824901 3.622535 2.560829 1.475781 0.000000 26 C 6.047437 4.751901 3.027875 2.515250 1.405409 27 C 7.248645 6.012307 4.416003 3.788059 2.428754 28 C 7.445085 6.359372 5.233858 4.280550 2.804950 29 C 6.496234 5.571728 4.984722 3.769423 2.428587 30 C 5.127055 4.184252 3.807195 2.488030 1.405697 31 C 8.827873 7.776443 6.641336 5.713480 4.237899 32 H 6.656385 7.859340 9.906512 10.065867 11.410218 33 H 4.675129 5.292704 6.634817 7.239342 8.686380 34 H 3.893731 4.637439 6.318164 6.643446 8.015573 35 H 6.057879 7.143230 9.269489 8.998149 10.038429 36 H 1.084039 2.088533 4.474191 3.880710 4.939900 37 H 4.857453 3.504225 1.080686 2.238962 2.946165 38 H 6.230817 4.866933 2.720645 2.752110 2.169694 39 H 8.182940 6.900170 5.067851 4.662721 3.411287 40 H 6.975200 6.211396 5.929553 4.636486 3.411520 41 H 4.498639 3.796470 4.083949 2.679644 2.152603 42 H 2.703598 3.889033 6.102888 5.909269 7.103306 43 H 2.761460 3.461326 5.193527 5.364982 6.680137 26 27 28 29 30 26 C 0.000000 27 C 1.389003 0.000000 28 C 2.417086 1.404943 0.000000 29 C 2.797081 2.433611 1.405714 0.000000 30 C 2.422245 2.796848 2.416930 1.388196 0.000000 31 C 3.726628 2.457355 1.432949 2.459258 3.727176 32 H 12.545863 13.797745 14.022750 13.022377 11.692720 33 H 9.538018 10.891508 11.455160 10.763788 9.393460 34 H 9.030697 10.313626 10.689840 9.854292 8.505622 35 H 11.294706 12.325448 12.237484 11.092698 9.942238 36 H 6.271785 7.346712 7.337565 6.240920 4.938458 37 H 2.891579 4.228166 5.280984 5.317805 4.326559 38 H 1.083868 2.131274 3.391176 3.880818 3.412533 39 H 2.149603 1.083912 2.161022 3.415545 3.880751 40 H 3.881118 3.415352 2.161517 1.084046 2.149404 41 H 3.401433 3.880043 3.401191 2.146683 1.083233 42 H 8.308628 9.460469 9.573621 8.552785 7.264404 43 H 7.690967 8.943161 9.305408 8.494633 7.167900 31 32 33 34 35 31 C 0.000000 32 H 15.383990 0.000000 33 H 12.875825 4.170038 0.000000 34 H 12.078966 5.316434 3.913861 0.000000 35 H 13.448487 6.250093 7.391529 4.270608 0.000000 36 H 8.657869 6.847285 5.456848 4.516211 5.860885 37 H 6.615845 10.743922 7.244648 7.074935 10.203728 38 H 4.586698 12.543325 9.266020 8.949130 11.574461 39 H 2.679287 14.678168 11.605177 11.128104 13.294578 40 H 2.681610 13.365680 11.393168 10.365030 11.207749 41 H 4.603078 10.953039 8.971880 7.951465 9.077351 42 H 10.898821 4.599292 3.842835 4.548838 6.156668 43 H 10.682230 5.141799 2.778307 4.542843 7.268239 36 37 38 39 40 36 H 0.000000 37 H 5.551995 0.000000 38 H 6.627092 2.219173 0.000000 39 H 8.347058 4.668595 2.452706 0.000000 40 H 6.562818 6.342380 4.964823 4.310582 0.000000 41 H 4.131465 4.812719 4.307441 4.963953 2.477907 42 H 2.688327 7.076065 8.480952 10.391214 8.890278 43 H 3.313207 6.023216 7.652952 9.762957 9.026824 41 42 43 41 H 0.000000 42 H 6.530756 0.000000 43 H 6.662194 1.781113 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3094278 0.0577847 0.0546104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0599490408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.022640 0.007365 -0.001162 Rot= 1.000000 -0.000084 0.000095 0.000907 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2167 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2932 229. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74778526 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.000469530 -0.000374265 -0.000544916 2 9 0.000339412 0.000321789 0.000297557 3 9 -0.000016411 -0.000053692 0.000298986 4 8 0.000310480 -0.000475843 0.000351410 5 1 -0.000301220 0.000026954 -0.000006604 6 7 0.000014059 0.000556262 0.000585444 7 7 0.000394354 -0.000665748 -0.000240378 8 7 -0.000467186 -0.000052696 0.001167870 9 7 0.000122416 0.000018822 0.000260078 10 7 0.000019162 -0.000415722 -0.000010680 11 6 -0.000132170 0.000400957 -0.001057636 12 6 0.000093302 -0.000265213 -0.000147785 13 6 0.000151877 0.000007351 -0.000406151 14 6 0.000351188 0.000768608 -0.000700358 15 6 -0.000062164 -0.000577663 0.000223108 16 6 -0.000084852 0.000085570 0.000195475 17 6 -0.000328614 -0.000401790 -0.000100715 18 6 0.000053640 0.000553539 0.000030299 19 6 -0.000010483 -0.000906271 -0.000066310 20 6 -0.000068375 0.000562020 -0.000253888 21 6 -0.000370679 0.000114345 0.000465434 22 6 -0.000382184 0.000282254 -0.000014822 23 6 -0.000386678 0.000150743 0.000242837 24 6 0.000296707 -0.000009139 -0.000429280 25 6 0.000053702 -0.000216869 -0.000009563 26 6 -0.000071709 0.000179113 0.000145473 27 6 0.000099226 -0.000047515 -0.000400319 28 6 -0.000057529 -0.000279243 0.000305366 29 6 0.000046849 -0.000182390 -0.000158895 30 6 -0.000088318 0.000261366 0.000220997 31 6 0.000005796 0.000810742 -0.000146664 32 1 0.000049527 0.000040375 -0.000104231 33 1 -0.000036927 -0.000074812 0.000058562 34 1 0.000067186 -0.000076658 -0.000208539 35 1 0.000044978 0.000042068 0.000013672 36 1 0.000044030 0.000060438 -0.000015006 37 1 -0.000044979 0.000032118 0.000060784 38 1 0.000016616 -0.000110808 -0.000043912 39 1 -0.000009871 -0.000036815 0.000058200 40 1 -0.000016302 0.000080075 0.000042908 41 1 0.000021336 -0.000030438 -0.000031072 42 1 -0.000067965 0.000009453 0.000011458 43 1 -0.000060757 -0.000111371 0.000061805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167870 RMS 0.000309331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842636 RMS 0.000197399 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.07D-04 DEPred=-1.20D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 4.2426D-01 2.1062D-01 Trust test= 8.90D-01 RLast= 7.02D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00811 0.01018 0.01068 0.01079 Eigenvalues --- 0.01329 0.01385 0.01475 0.01499 0.01607 Eigenvalues --- 0.01649 0.01732 0.01758 0.01810 0.01959 Eigenvalues --- 0.02019 0.02021 0.02031 0.02085 0.02091 Eigenvalues --- 0.02094 0.02126 0.02129 0.02129 0.02161 Eigenvalues --- 0.02162 0.02166 0.02168 0.02232 0.02242 Eigenvalues --- 0.02255 0.02315 0.02404 0.02438 0.02450 Eigenvalues --- 0.02559 0.03421 0.04408 0.05458 0.06639 Eigenvalues --- 0.07264 0.08007 0.09474 0.12339 0.12992 Eigenvalues --- 0.15976 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16048 Eigenvalues --- 0.16207 0.17015 0.19531 0.22001 0.22074 Eigenvalues --- 0.22852 0.22965 0.23482 0.23572 0.23688 Eigenvalues --- 0.23812 0.23965 0.24727 0.24958 0.24973 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25325 Eigenvalues --- 0.25999 0.26368 0.27164 0.28131 0.33229 Eigenvalues --- 0.33899 0.34352 0.34659 0.34991 0.35001 Eigenvalues --- 0.35128 0.35344 0.35385 0.35401 0.35539 Eigenvalues --- 0.35621 0.35807 0.35875 0.35934 0.36621 Eigenvalues --- 0.38669 0.40555 0.41133 0.41411 0.41890 Eigenvalues --- 0.42749 0.43504 0.43933 0.44775 0.44938 Eigenvalues --- 0.45477 0.45788 0.46084 0.46152 0.47673 Eigenvalues --- 0.47999 0.48567 0.50277 0.50377 0.51328 Eigenvalues --- 0.52465 0.52864 0.53182 0.54623 0.55190 Eigenvalues --- 0.58348 0.61915 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.92015362D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87190 0.12810 Iteration 1 RMS(Cart)= 0.00781099 RMS(Int)= 0.00008269 Iteration 2 RMS(Cart)= 0.00008596 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 0.00022 -0.00013 0.00093 0.00080 3.38167 R2 3.20651 0.00032 -0.00013 0.00086 0.00073 3.20724 R3 2.56342 -0.00055 0.00006 -0.00077 -0.00070 2.56271 R4 2.61093 0.00014 -0.00021 0.00125 0.00104 2.61197 R5 1.83080 0.00029 -0.00019 0.00098 0.00080 1.83160 R6 2.68040 0.00042 -0.00000 0.00056 0.00056 2.68096 R7 2.57955 -0.00009 0.00006 -0.00034 -0.00028 2.57927 R8 2.50246 0.00016 0.00005 0.00005 0.00011 2.50256 R9 2.57652 0.00050 -0.00002 0.00073 0.00072 2.57723 R10 2.50216 -0.00001 -0.00001 0.00006 0.00005 2.50221 R11 2.55501 0.00007 -0.00008 0.00032 0.00024 2.55525 R12 2.74022 -0.00025 0.00007 -0.00066 -0.00058 2.73964 R13 2.54300 -0.00016 -0.00012 0.00031 0.00018 2.54318 R14 2.54164 -0.00037 0.00012 -0.00101 -0.00089 2.54074 R15 2.19935 -0.00016 0.00003 -0.00020 -0.00016 2.19918 R16 2.04338 0.00012 -0.00004 0.00037 0.00033 2.04371 R17 2.04013 0.00010 -0.00005 0.00035 0.00030 2.04044 R18 2.94694 -0.00006 0.00005 -0.00028 -0.00023 2.94672 R19 2.05437 -0.00000 -0.00013 0.00043 0.00030 2.05467 R20 2.06394 0.00007 -0.00011 0.00049 0.00038 2.06432 R21 2.97539 -0.00048 0.00077 -0.00364 -0.00287 2.97252 R22 2.80448 0.00015 -0.00023 0.00124 0.00101 2.80549 R23 2.64846 0.00001 -0.00010 0.00036 0.00026 2.64872 R24 2.64251 0.00003 0.00046 -0.00123 -0.00077 2.64174 R25 2.62677 0.00007 -0.00006 0.00032 0.00026 2.62702 R26 2.04538 0.00008 -0.00002 0.00024 0.00022 2.04561 R27 2.64350 0.00016 0.00015 -0.00035 -0.00020 2.64330 R28 2.61864 -0.00047 -0.00007 -0.00022 -0.00029 2.61835 R29 2.05815 -0.00002 -0.00003 0.00007 0.00005 2.05820 R30 2.58964 -0.00044 -0.00005 -0.00035 -0.00040 2.58924 R31 2.61597 -0.00045 -0.00006 -0.00061 -0.00067 2.61531 R32 2.04854 0.00006 -0.00009 0.00024 0.00015 2.04869 R33 2.65674 -0.00008 -0.00005 0.00022 0.00017 2.65691 R34 2.04220 0.00001 -0.00005 0.00018 0.00013 2.04233 R35 2.78882 -0.00003 0.00004 -0.00018 -0.00014 2.78868 R36 2.65584 -0.00010 0.00005 -0.00032 -0.00027 2.65557 R37 2.65638 0.00017 0.00007 0.00005 0.00012 2.65650 R38 2.62484 -0.00017 -0.00006 -0.00007 -0.00013 2.62471 R39 2.04821 0.00012 -0.00008 0.00049 0.00040 2.04862 R40 2.65496 0.00011 0.00006 -0.00003 0.00003 2.65499 R41 2.04830 0.00007 -0.00006 0.00031 0.00025 2.04855 R42 2.65642 -0.00003 0.00004 -0.00017 -0.00013 2.65629 R43 2.70788 -0.00001 -0.00008 0.00024 0.00016 2.70804 R44 2.62331 -0.00015 -0.00007 0.00001 -0.00006 2.62325 R45 2.04855 0.00009 -0.00005 0.00031 0.00027 2.04881 R46 2.04701 0.00001 -0.00006 0.00019 0.00014 2.04715 A1 1.55150 -0.00036 -0.00012 -0.00044 -0.00056 1.55094 A2 1.90884 -0.00016 0.00036 -0.00180 -0.00144 1.90740 A3 1.78725 0.00067 -0.00010 0.00219 0.00210 1.78935 A4 1.78328 0.00072 -0.00009 0.00245 0.00236 1.78563 A5 1.91266 -0.00047 0.00009 -0.00147 -0.00138 1.91128 A6 2.11229 0.00022 0.00004 0.00044 0.00049 2.11277 A7 2.25795 0.00026 -0.00012 0.00103 0.00090 2.25885 A8 1.96475 -0.00023 -0.00022 -0.00007 -0.00030 1.96445 A9 2.01350 -0.00078 0.00009 -0.00274 -0.00265 2.01085 A10 2.14925 0.00038 -0.00004 0.00129 0.00125 2.15049 A11 2.12043 0.00040 -0.00006 0.00144 0.00138 2.12180 A12 1.92807 -0.00013 0.00001 -0.00042 -0.00042 1.92765 A13 2.21390 0.00008 0.00009 -0.00004 0.00005 2.21396 A14 2.14121 0.00005 -0.00010 0.00047 0.00036 2.14158 A15 1.96863 -0.00007 -0.00012 0.00008 -0.00003 1.96860 A16 1.87512 0.00008 0.00026 -0.00007 0.00019 1.87531 A17 1.90466 0.00003 -0.00027 0.00066 0.00039 1.90505 A18 1.91776 -0.00001 0.00035 -0.00115 -0.00080 1.91696 A19 1.88408 -0.00007 -0.00006 -0.00051 -0.00057 1.88351 A20 1.91335 0.00004 -0.00018 0.00105 0.00087 1.91422 A21 1.83180 -0.00014 -0.00044 0.00114 0.00070 1.83251 A22 1.95121 0.00022 -0.00019 0.00104 0.00085 1.95206 A23 1.95776 -0.00016 -0.00068 -0.00031 -0.00099 1.95677 A24 1.93327 0.00011 0.00051 -0.00053 -0.00003 1.93324 A25 1.92713 0.00026 0.00022 0.00047 0.00070 1.92783 A26 1.86408 -0.00027 0.00057 -0.00176 -0.00118 1.86290 A27 2.09546 0.00058 -0.00080 0.00328 0.00248 2.09794 A28 2.12774 -0.00060 0.00094 -0.00362 -0.00268 2.12506 A29 2.05890 0.00002 -0.00013 0.00025 0.00012 2.05902 A30 2.07634 -0.00014 0.00019 -0.00087 -0.00068 2.07566 A31 2.13355 0.00018 -0.00021 0.00110 0.00088 2.13443 A32 2.07220 -0.00005 0.00005 -0.00043 -0.00038 2.07182 A33 2.06342 0.00004 -0.00007 0.00025 0.00018 2.06360 A34 2.08822 -0.00009 0.00015 -0.00079 -0.00064 2.08758 A35 2.13027 0.00006 -0.00007 0.00062 0.00056 2.13082 A36 2.06745 -0.00021 -0.00003 -0.00029 -0.00032 2.06713 A37 2.06789 0.00016 0.00001 0.00041 0.00042 2.06831 A38 2.14652 0.00005 0.00003 -0.00010 -0.00008 2.14644 A39 2.08809 0.00038 0.00013 -0.00009 0.00004 2.08813 A40 2.05097 -0.00015 0.00063 -0.00217 -0.00154 2.04943 A41 2.08939 0.00026 -0.00057 0.00186 0.00129 2.09068 A42 2.14205 -0.00010 -0.00009 0.00044 0.00035 2.14240 A43 2.23992 -0.00066 -0.00046 -0.00108 -0.00154 2.23838 A44 2.03537 0.00030 0.00040 -0.00003 0.00037 2.03574 A45 2.00790 0.00036 0.00005 0.00111 0.00117 2.00907 A46 1.96043 0.00033 0.00025 0.00015 0.00040 1.96083 A47 2.19407 -0.00049 -0.00034 -0.00038 -0.00072 2.19335 A48 2.12772 0.00015 0.00006 0.00022 0.00028 2.12800 A49 1.95193 0.00003 0.00008 -0.00010 -0.00002 1.95191 A50 2.09812 0.00006 -0.00018 0.00086 0.00069 2.09880 A51 2.23310 -0.00009 0.00010 -0.00075 -0.00065 2.23245 A52 1.99609 0.00023 0.00001 0.00050 0.00051 1.99659 A53 2.09853 -0.00014 0.00004 -0.00041 -0.00037 2.09816 A54 2.18854 -0.00008 -0.00005 -0.00010 -0.00015 2.18839 A55 2.12227 0.00001 -0.00017 0.00054 0.00037 2.12263 A56 2.08382 0.00001 0.00008 -0.00025 -0.00017 2.08365 A57 2.07710 -0.00002 0.00008 -0.00029 -0.00020 2.07690 A58 2.10693 -0.00002 -0.00005 0.00008 0.00002 2.10695 A59 2.10746 -0.00002 0.00008 -0.00033 -0.00025 2.10722 A60 2.06878 0.00004 -0.00003 0.00025 0.00022 2.06900 A61 2.09074 0.00008 -0.00008 0.00048 0.00040 2.09114 A62 2.09863 -0.00003 -0.00007 0.00014 0.00007 2.09870 A63 2.09381 -0.00005 0.00015 -0.00062 -0.00047 2.09334 A64 2.09370 -0.00008 0.00017 -0.00074 -0.00057 2.09313 A65 2.09387 0.00019 -0.00005 0.00071 0.00067 2.09454 A66 2.09562 -0.00012 -0.00012 0.00003 -0.00010 2.09552 A67 2.09056 0.00003 -0.00013 0.00046 0.00034 2.09090 A68 2.09330 -0.00004 0.00016 -0.00067 -0.00051 2.09279 A69 2.09932 0.00002 -0.00003 0.00020 0.00017 2.09949 A70 2.10734 0.00000 0.00001 0.00000 0.00001 2.10735 A71 2.07990 -0.00005 0.00013 -0.00060 -0.00047 2.07943 A72 2.09594 0.00005 -0.00013 0.00060 0.00046 2.09640 A73 3.15138 -0.00084 -0.00195 -0.03119 -0.03313 3.11824 A74 3.14206 -0.00004 -0.00016 -0.00125 -0.00140 3.14066 D1 -0.01071 0.00019 0.00192 0.00349 0.00541 -0.00530 D2 3.08404 0.00011 0.00118 0.00321 0.00439 3.08843 D3 0.00507 -0.00019 -0.00202 -0.00320 -0.00523 -0.00015 D4 3.13768 -0.00006 -0.00055 -0.00150 -0.00204 3.13564 D5 -2.92231 -0.00001 -0.00133 0.00465 0.00332 -2.91900 D6 -0.82551 0.00016 -0.00109 0.00528 0.00418 -0.82133 D7 1.26793 -0.00015 -0.00096 0.00354 0.00257 1.27050 D8 0.00042 0.00014 0.00064 0.00232 0.00296 0.00338 D9 3.13746 -0.00003 -0.00010 -0.00086 -0.00096 3.13651 D10 -0.00353 -0.00005 -0.00017 -0.00088 -0.00106 -0.00459 D11 3.13827 -0.00007 0.00001 -0.00199 -0.00199 3.13628 D12 -0.00479 0.00012 0.00065 0.00196 0.00262 -0.00217 D13 -3.12308 0.00009 0.00038 0.00196 0.00234 -3.12074 D14 0.00272 -0.00016 -0.00081 -0.00269 -0.00350 -0.00078 D15 -3.13441 0.00001 -0.00009 0.00044 0.00035 -3.13406 D16 0.00550 -0.00004 -0.00031 -0.00069 -0.00100 0.00450 D17 -3.13628 -0.00003 -0.00048 0.00036 -0.00012 -3.13640 D18 3.12127 -0.00002 -0.00000 -0.00071 -0.00071 3.12056 D19 -0.02052 -0.00001 -0.00017 0.00035 0.00017 -0.02035 D20 1.79383 0.00005 0.00081 -0.00173 -0.00092 1.79291 D21 -0.32219 0.00005 0.00027 -0.00029 -0.00003 -0.32221 D22 -2.39544 -0.00006 0.00047 -0.00186 -0.00139 -2.39683 D23 -1.31937 0.00003 0.00047 -0.00169 -0.00122 -1.32059 D24 2.84780 0.00003 -0.00007 -0.00026 -0.00033 2.84748 D25 0.77455 -0.00008 0.00014 -0.00183 -0.00169 0.77286 D26 0.01359 -0.00014 -0.00126 -0.00281 -0.00406 0.00952 D27 -3.08320 -0.00004 -0.00054 -0.00252 -0.00306 -3.08626 D28 -0.00989 -0.00001 -0.00031 0.00034 0.00003 -0.00986 D29 3.13925 0.00004 0.00037 0.00111 0.00147 3.14072 D30 1.12962 0.00007 -0.00057 -0.00321 -0.00378 1.12584 D31 -0.97906 -0.00017 -0.00035 -0.00486 -0.00521 -0.98427 D32 -3.04035 -0.00007 -0.00153 -0.00264 -0.00417 -3.04452 D33 -3.06195 0.00012 -0.00008 -0.00404 -0.00412 -3.06607 D34 1.11255 -0.00011 0.00014 -0.00569 -0.00555 1.10700 D35 -0.94874 -0.00001 -0.00103 -0.00348 -0.00451 -0.95325 D36 -0.97610 0.00012 -0.00012 -0.00374 -0.00387 -0.97997 D37 -3.08478 -0.00011 0.00009 -0.00539 -0.00530 -3.09007 D38 1.13711 -0.00001 -0.00108 -0.00318 -0.00426 1.13286 D39 -0.03287 -0.00020 -0.00205 0.00182 -0.00023 -0.03309 D40 -3.12326 -0.00023 -0.00250 0.00396 0.00146 -3.12181 D41 2.00345 -0.00017 -0.00239 0.00356 0.00116 2.00461 D42 -1.08695 -0.00020 -0.00284 0.00569 0.00285 -1.08410 D43 -2.18044 0.00004 -0.00147 0.00274 0.00127 -2.17917 D44 1.01235 0.00002 -0.00192 0.00488 0.00296 1.01530 D45 0.12781 -0.00009 -0.00079 -0.00106 -0.00186 0.12595 D46 -3.01252 -0.00009 -0.00122 0.00016 -0.00107 -3.01359 D47 -1.90865 0.00003 0.00003 -0.00260 -0.00257 -1.91122 D48 1.23421 0.00002 -0.00040 -0.00138 -0.00178 1.23243 D49 2.27130 -0.00010 -0.00107 -0.00115 -0.00221 2.26909 D50 -0.86903 -0.00010 -0.00150 0.00007 -0.00142 -0.87045 D51 -3.11117 0.00001 -0.00042 0.00156 0.00113 -3.11004 D52 -0.02052 -0.00009 0.00033 -0.00328 -0.00295 -0.02347 D53 -0.01878 0.00002 0.00004 -0.00061 -0.00057 -0.01935 D54 3.07187 -0.00009 0.00080 -0.00545 -0.00466 3.06721 D55 0.05395 -0.00015 0.00111 -0.00534 -0.00423 0.04973 D56 -3.13019 0.00000 0.00016 -0.00169 -0.00152 -3.13172 D57 -3.03747 -0.00019 0.00069 -0.00333 -0.00265 -3.04012 D58 0.06156 -0.00004 -0.00026 0.00032 0.00006 0.06162 D59 -3.13809 -0.00006 -0.00029 -0.00059 -0.00088 -3.13897 D60 -0.05088 0.00002 0.00006 0.00107 0.00113 -0.04975 D61 0.05264 0.00003 -0.00101 0.00403 0.00302 0.05565 D62 3.13985 0.00012 -0.00066 0.00569 0.00503 -3.13831 D63 -3.11754 0.00004 0.00039 0.00053 0.00092 -3.11662 D64 0.07776 0.00004 0.00016 0.00027 0.00044 0.07820 D65 0.07918 -0.00004 0.00005 -0.00119 -0.00114 0.07804 D66 -3.00870 -0.00005 -0.00018 -0.00145 -0.00163 -3.01033 D67 -0.03642 0.00002 -0.00026 0.00086 0.00060 -0.03583 D68 3.04888 0.00003 -0.00002 0.00114 0.00112 3.05000 D69 3.06457 0.00016 -0.00056 0.00319 0.00263 3.06720 D70 -0.03357 0.00002 0.00037 -0.00044 -0.00006 -0.03363 D71 0.06747 -0.00001 0.00016 -0.00074 -0.00058 0.06689 D72 -3.12517 -0.00009 -0.00065 -0.00105 -0.00170 -3.12687 D73 -3.07537 -0.00001 0.00058 -0.00195 -0.00136 -3.07673 D74 0.01517 -0.00009 -0.00022 -0.00226 -0.00248 0.01270 D75 0.00145 0.00016 0.00181 0.00240 0.00422 0.00567 D76 3.13505 0.00011 0.00110 0.00159 0.00269 3.13774 D77 -3.13029 0.00002 0.00019 0.00053 0.00072 -3.12957 D78 0.00330 -0.00003 -0.00052 -0.00029 -0.00081 0.00250 D79 -3.08249 -0.00004 -0.00039 -0.00152 -0.00191 -3.08440 D80 0.05869 -0.00003 -0.00033 -0.00133 -0.00167 0.05702 D81 0.06754 0.00001 0.00037 -0.00067 -0.00030 0.06723 D82 -3.07447 0.00002 0.00042 -0.00048 -0.00006 -3.07453 D83 -3.13951 0.00000 -0.00001 0.00010 0.00010 -3.13941 D84 0.00694 0.00000 -0.00003 0.00020 0.00017 0.00711 D85 0.00250 -0.00001 -0.00006 -0.00008 -0.00014 0.00236 D86 -3.13423 -0.00001 -0.00009 0.00002 -0.00007 -3.13430 D87 3.13972 -0.00000 0.00000 -0.00015 -0.00014 3.13958 D88 -0.00060 -0.00001 -0.00001 -0.00030 -0.00030 -0.00090 D89 -0.00228 0.00000 0.00006 0.00004 0.00009 -0.00219 D90 3.14059 -0.00000 0.00005 -0.00012 -0.00007 3.14052 D91 -0.00092 0.00000 0.00002 0.00006 0.00008 -0.00085 D92 -3.14083 0.00000 0.00000 0.00008 0.00009 -3.14074 D93 3.13592 0.00000 0.00004 -0.00004 0.00000 3.13592 D94 -0.00399 0.00000 0.00003 -0.00002 0.00001 -0.00398 D95 -0.00091 0.00000 0.00003 0.00001 0.00004 -0.00087 D96 3.14136 0.00000 0.00001 -0.00001 0.00001 3.14137 D97 3.13900 0.00000 0.00004 -0.00001 0.00003 3.13904 D98 -0.00191 0.00000 0.00003 -0.00003 -0.00000 -0.00191 D99 0.00113 -0.00000 -0.00004 -0.00006 -0.00009 0.00104 D100 -3.14104 -0.00000 -0.00002 -0.00001 -0.00003 -3.14107 D101 -3.14114 -0.00000 -0.00002 -0.00004 -0.00006 -3.14120 D102 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D103 0.00048 0.00000 -0.00001 0.00003 0.00003 0.00051 D104 3.14079 0.00001 0.00000 0.00019 0.00019 3.14098 D105 -3.14053 -0.00000 -0.00003 -0.00001 -0.00004 -3.14057 D106 -0.00022 0.00000 -0.00002 0.00014 0.00012 -0.00010 Item Value Threshold Converged? Maximum Force 0.000843 0.000002 NO RMS Force 0.000197 0.000001 NO Maximum Displacement 0.066112 0.000006 NO RMS Displacement 0.007817 0.000004 NO Predicted change in Energy=-2.965244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179155 5.329308 7.731854 2 9 0 -0.363212 7.453357 1.385162 3 9 0 2.923113 10.169858 4.802946 4 8 0 2.677574 5.920149 5.011919 5 1 0 1.728293 5.727226 4.979160 6 7 0 5.254119 6.052695 1.655840 7 7 0 4.962129 8.131629 2.521142 8 7 0 4.759468 7.180302 3.477119 9 7 0 1.858767 7.715867 8.754854 10 7 0 -0.062491 9.140334 16.001600 11 6 0 5.253660 7.402709 1.454859 12 6 0 4.935575 5.953082 2.937392 13 6 0 4.383666 7.546384 4.828616 14 6 0 2.867466 7.322247 5.115719 15 6 0 1.981638 8.110945 4.082488 16 6 0 1.166257 7.416729 3.178155 17 6 0 0.423286 8.139009 2.251412 18 6 0 0.418479 9.537619 2.230711 19 6 0 1.253692 10.213335 3.105714 20 6 0 2.024338 9.505180 3.990011 21 6 0 2.512955 7.836049 6.462703 22 6 0 2.176364 7.113495 7.594060 23 6 0 1.755929 5.488778 9.367678 24 6 0 1.630139 6.836962 9.746289 25 6 0 1.269124 7.315795 11.094657 26 6 0 1.090236 6.427278 12.168579 27 6 0 0.747941 6.898204 13.429613 28 6 0 0.578787 8.277278 13.638060 29 6 0 0.757353 9.174883 12.571167 30 6 0 1.099218 8.693790 11.314714 31 6 0 0.225371 8.767686 14.937362 32 1 0 5.480929 7.859779 0.501421 33 1 0 4.821819 5.043223 3.507552 34 1 0 1.132265 6.335360 3.142552 35 1 0 -0.277254 10.045207 1.563958 36 1 0 2.512649 8.912950 6.587591 37 1 0 1.611597 4.610602 9.980873 38 1 0 1.220799 5.359777 12.032098 39 1 0 0.612608 6.205989 14.252825 40 1 0 0.627219 10.239074 12.732484 41 1 0 1.237533 9.380934 10.488729 42 1 0 4.633442 8.595962 4.963473 43 1 0 4.953008 6.938982 5.535885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.159309 0.000000 3 F 5.706391 5.464481 0.000000 4 O 2.827642 4.974984 4.261923 0.000000 5 H 2.817612 4.502304 4.603871 0.969240 0.000000 6 N 6.848112 5.795647 5.682332 4.233134 4.856114 7 N 6.538308 5.487236 3.676764 4.039036 4.720244 8 N 5.309140 5.540099 3.750662 2.877131 3.681791 9 N 2.616265 7.701848 4.772051 4.231384 4.269377 10 N 9.377505 14.716541 11.635445 11.775001 11.676917 11 C 7.290558 5.617533 4.929326 4.635394 5.258912 12 C 5.565411 5.721659 5.031053 3.066482 3.808738 13 C 4.266624 5.865055 3.002747 2.364104 3.222267 14 C 3.360021 4.936752 2.865277 1.418702 1.964804 15 C 4.592863 3.634049 2.375828 2.479467 2.559360 16 C 5.110720 2.356998 3.647768 2.808295 2.532573 17 C 6.404119 1.356129 4.108991 4.198280 3.867862 18 C 7.146498 2.381206 3.645451 5.091633 4.877365 19 C 6.790535 3.632101 2.381061 4.908411 4.884692 20 C 5.609213 4.086026 1.382193 3.784635 3.916503 21 C 2.829473 5.848095 2.893041 2.408848 2.695131 22 C 1.789503 6.716797 4.205865 2.888380 2.993361 23 C 1.697196 8.489458 6.641657 4.473047 4.395078 24 C 2.575343 8.617531 6.100542 4.934767 4.895576 25 C 4.010328 9.846712 7.104012 6.397755 6.335115 26 C 4.698491 10.929201 8.462794 7.348102 7.251547 27 C 6.080647 12.108330 9.479160 8.691240 8.587341 28 C 6.792273 12.316644 9.334717 9.185383 9.099487 29 C 6.342628 11.373040 8.125623 8.451200 8.394500 30 C 5.032186 10.113031 6.921596 7.064668 7.023922 31 C 8.219433 13.628501 10.580656 10.613020 10.519931 32 H 8.341711 5.924538 5.511987 5.653809 6.219341 33 H 4.991016 6.099002 5.618319 2.762228 3.493336 34 H 4.813503 2.564135 4.546143 2.460673 2.024403 35 H 8.143500 2.599431 4.555100 6.134782 5.859248 36 H 3.776645 6.120968 2.221093 3.386267 3.653916 37 H 2.428322 9.266465 7.709495 5.248021 5.126167 38 H 4.405846 10.965830 8.848468 7.191601 7.080713 39 H 6.763557 12.964756 10.504803 9.473127 9.352797 40 H 7.177786 11.726163 8.255513 9.080980 9.037874 41 H 4.990259 9.442080 5.982617 6.636731 6.629161 42 H 4.935432 6.251113 2.329838 3.314777 4.082865 43 H 3.886848 6.764265 3.885387 2.547580 3.489567 6 7 8 9 10 6 N 0.000000 7 N 2.270677 0.000000 8 N 2.198461 1.363813 0.000000 9 N 8.043044 6.975878 6.046104 0.000000 10 N 15.607712 14.421756 13.563025 7.631230 0.000000 11 C 1.364892 1.324113 2.093616 8.056878 15.584880 12 C 1.324300 2.218116 1.352179 6.813003 14.346176 13 C 3.613212 2.449810 1.449755 4.671100 12.130315 14 C 4.390744 3.431405 2.506956 3.796803 11.418953 15 C 4.564444 3.364752 2.991473 4.690648 12.136858 16 C 4.570410 3.918086 3.613370 5.627488 12.996976 17 C 5.295693 4.546857 4.606947 6.673411 13.795155 18 C 5.988205 4.765073 5.094573 6.925146 13.785011 19 C 5.951174 4.292753 4.650559 6.206145 13.007210 20 C 5.272523 3.560174 3.626163 5.092424 12.196976 21 C 5.813800 4.649917 3.793487 2.386704 9.966174 22 C 6.772026 5.876358 4.860668 1.345794 8.933492 23 C 8.486919 8.008711 6.825042 2.312154 7.787774 24 C 8.899645 8.061084 7.015203 1.344504 6.877458 25 C 10.323123 9.370647 8.380200 2.445898 5.401873 26 C 11.313528 10.534202 9.464237 3.728890 4.835442 27 C 12.634961 11.759058 10.734247 4.874001 3.507003 28 C 13.053011 11.950764 11.042018 5.079295 2.596618 29 C 12.211197 10.944018 10.133953 4.231559 3.527209 30 C 10.841238 9.621072 8.781571 2.843613 4.849316 31 C 14.458849 13.304284 12.426383 6.480565 1.163758 32 H 2.156311 2.102933 3.136394 9.014428 16.511355 33 H 2.152848 3.245141 2.138204 6.592183 14.026547 34 H 4.390887 4.275581 3.739313 5.825078 13.215538 35 H 6.822367 5.659428 6.102167 7.854769 14.467565 36 H 6.326048 4.811073 4.210143 2.560780 9.762511 37 H 9.200748 8.903442 7.668850 3.347669 7.718174 38 H 11.154127 10.589571 9.435262 4.086380 5.629955 39 H 13.425765 12.659337 11.587130 5.836123 3.482004 40 H 12.713223 11.291780 10.587415 4.868761 3.517107 41 H 10.258171 8.883458 8.149201 2.482882 5.669188 42 H 4.218280 2.507713 2.056509 4.779953 12.007846 43 H 3.991356 3.242093 2.081877 4.532067 11.812382 11 12 13 14 15 11 C 0.000000 12 C 2.097737 0.000000 13 C 3.487086 2.533761 0.000000 14 C 4.370617 3.301029 1.559335 0.000000 15 C 4.255839 3.833192 2.577823 1.572991 0.000000 16 C 4.435855 4.050677 3.618363 2.580154 1.401642 17 C 4.950672 5.060593 4.762121 3.852969 2.404598 18 C 5.342169 5.809687 5.141677 4.385052 2.812107 19 C 5.159912 5.633325 4.458447 3.873341 2.429822 20 C 4.612581 4.711763 3.179083 2.596783 1.397951 21 C 5.725186 4.673593 2.500741 1.484600 2.454239 22 C 6.873368 5.535735 3.564723 2.581352 3.655675 23 C 8.860585 7.188484 5.633989 4.761962 5.904231 24 C 9.066299 7.620251 5.680554 4.817537 5.815946 25 C 10.431193 9.046591 7.001201 6.188897 7.092986 26 C 11.535569 10.011309 8.122446 7.328189 8.307479 27 C 12.804326 11.336499 9.360330 8.590287 9.505866 28 C 13.078597 11.785065 9.623804 8.875834 9.659431 29 C 12.121456 10.983950 8.703405 7.966715 8.642252 30 C 10.776968 9.612942 7.360273 6.590553 7.309136 31 C 14.454230 13.194972 10.998625 10.273006 11.015629 32 H 1.081484 3.141156 4.475133 5.330184 5.013198 33 H 3.157089 1.079752 2.864088 3.405825 4.219964 34 H 4.579676 3.827974 3.857589 2.806823 2.181196 35 H 6.130719 6.767968 6.215005 5.469806 3.897045 36 H 6.011564 5.287281 2.908986 2.196051 2.683416 37 H 9.682633 7.903271 6.545909 5.709637 6.868790 38 H 11.502849 9.842014 8.165484 7.375575 8.446544 39 H 13.665996 12.115734 10.238811 9.477190 10.437378 40 H 12.515341 11.527163 9.156015 8.458233 9.010318 41 H 10.082334 9.080108 6.730572 5.980310 6.573164 42 H 3.757513 3.343816 1.087286 2.182705 2.836097 43 H 4.118278 2.779293 1.092391 2.161693 3.509259 16 17 18 19 20 16 C 0.000000 17 C 1.390161 0.000000 18 C 2.440287 1.398772 0.000000 19 C 2.798910 2.392119 1.385570 0.000000 20 C 2.399384 2.729930 2.382220 1.370167 0.000000 21 C 3.574589 4.710995 5.019156 4.301930 3.023070 22 C 4.540098 5.715667 6.142642 5.532230 4.328099 23 C 6.509601 7.709793 8.313735 7.860399 6.717354 24 C 6.609970 7.702273 8.077474 7.459144 6.356848 25 C 7.917814 8.921665 9.177671 8.498187 7.472600 26 C 9.045028 10.085884 10.434879 9.823261 8.788345 27 C 10.273084 11.251541 11.510450 10.854896 9.875809 28 C 10.511673 11.388549 11.477881 10.730056 9.832711 29 C 9.564884 10.376993 10.352365 9.535174 8.680472 30 C 8.236443 9.105389 9.148474 8.349884 7.427347 31 C 11.873892 12.703060 12.731421 11.963914 11.118664 32 H 5.096821 5.359122 5.606603 5.494643 5.179346 33 H 4.370946 5.523484 6.420228 6.294685 5.288452 34 H 1.082488 2.133057 3.405203 3.880050 3.400255 35 H 3.405621 2.144047 1.089151 2.179238 3.387431 36 H 3.959255 4.875127 4.874234 3.924211 2.708617 37 H 7.372221 8.579412 9.260888 8.876176 7.747108 38 H 9.089903 10.199117 10.684815 10.160632 9.083238 39 H 11.154404 12.157562 12.476725 11.862878 10.872120 40 H 9.977044 10.691339 10.527243 9.647167 8.883771 41 H 7.570184 8.370112 8.300016 7.429809 6.547354 42 H 4.074228 5.028867 5.110834 4.182090 2.929460 43 H 4.486270 5.722431 6.183773 5.505639 4.189536 21 22 23 24 25 21 C 0.000000 22 C 1.383960 0.000000 23 C 3.810728 2.441760 0.000000 24 C 3.543935 2.237615 1.405977 0.000000 25 C 4.824187 3.621904 2.560747 1.475706 0.000000 26 C 6.046965 4.751504 3.028032 2.515318 1.405265 27 C 7.247942 6.011690 4.416088 3.787994 2.428586 28 C 7.444557 6.358976 5.234267 4.280856 2.805336 29 C 6.495225 5.570863 4.984664 3.769293 2.428622 30 C 5.126050 4.183401 3.807141 2.487900 1.405762 31 C 8.827278 7.776041 6.641930 5.713870 4.238372 32 H 6.659303 7.860192 9.904937 10.066892 11.412794 33 H 4.675858 5.289991 6.628671 7.233682 8.680460 34 H 3.896380 4.638056 6.313308 6.641448 8.013486 35 H 6.055027 7.139840 9.262448 8.993416 10.033704 36 H 1.084118 2.089044 4.475094 3.881485 4.940740 37 H 4.857311 3.504327 1.080755 2.238761 2.945483 38 H 6.230550 4.866705 2.720687 2.752192 2.169594 39 H 8.182567 6.899859 5.068159 4.662871 3.411262 40 H 6.974287 6.210676 5.929690 4.636548 3.411757 41 H 4.496916 3.794969 4.083426 2.679020 2.152428 42 H 2.705850 3.892933 6.109967 5.915170 7.109774 43 H 2.759996 3.460678 5.196830 5.364640 6.679291 26 27 28 29 30 26 C 0.000000 27 C 1.388936 0.000000 28 C 2.417323 1.404959 0.000000 29 C 2.796823 2.433164 1.405646 0.000000 30 C 2.422033 2.796484 2.417077 1.388163 0.000000 31 C 3.727152 2.457917 1.433035 2.459206 3.727284 32 H 12.548020 13.800867 14.027707 13.027680 11.697105 33 H 9.531721 10.885068 11.449437 10.758235 9.388087 34 H 9.026593 10.309613 10.687987 9.854047 8.505735 35 H 11.287933 12.318621 12.232838 11.089930 9.939731 36 H 6.272898 7.347562 7.338461 6.241223 4.938777 37 H 2.891054 4.227627 5.280741 5.317144 4.325979 38 H 1.084082 2.131525 3.391623 3.880775 3.412487 39 H 2.149693 1.084045 2.160860 3.415151 3.880520 40 H 3.881000 3.414964 2.161262 1.084186 2.149594 41 H 3.401128 3.879748 3.401512 2.146993 1.083305 42 H 8.316913 9.468634 9.580722 8.557817 7.269015 43 H 7.692559 8.944003 9.304304 8.491052 7.164211 31 32 33 34 35 31 C 0.000000 32 H 15.389658 0.000000 33 H 12.870102 4.171838 0.000000 34 H 12.077095 5.311336 3.926277 0.000000 35 H 13.443684 6.249940 7.402564 4.271027 0.000000 36 H 8.658604 6.852832 5.458359 4.518597 5.856830 37 H 6.615872 10.741921 7.238547 7.068747 10.195448 38 H 4.587514 12.544131 9.259343 8.943357 11.566304 39 H 2.679708 14.681167 11.598723 11.123172 13.286790 40 H 2.681035 13.372302 11.388191 10.366333 11.206768 41 H 4.603355 10.957492 8.966586 7.953170 9.076750 42 H 10.905918 4.601099 3.844105 4.548002 6.145890 43 H 10.680940 5.145133 2.779432 4.548679 7.265018 36 37 38 39 40 36 H 0.000000 37 H 5.553058 0.000000 38 H 6.628467 2.218448 0.000000 39 H 8.348270 4.668278 2.453079 0.000000 40 H 6.563015 6.341929 4.964919 4.310153 0.000000 41 H 4.130836 4.811851 4.307200 4.963791 2.478573 42 H 2.689982 7.084415 8.490259 10.400535 8.894221 43 H 3.310285 6.028622 7.656635 9.765315 9.021868 41 42 43 41 H 0.000000 42 H 6.532750 0.000000 43 H 6.655715 1.781955 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097172 0.0578001 0.0546173 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4757131149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.002561 0.000171 -0.001326 Rot= 1.000000 -0.000076 -0.000020 -0.000090 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2123 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2523 1733. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74777849 A.U. after 11 cycles NFock= 11 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 -0.000021743 -0.000202315 -0.000221902 2 9 0.000161955 0.000101103 0.000167011 3 9 -0.000163421 0.000233100 -0.000088810 4 8 -0.000109551 -0.000328841 0.000147056 5 1 0.000093604 -0.000007300 -0.000050003 6 7 -0.000153438 -0.000203004 0.000160014 7 7 -0.000149199 0.000204542 -0.000040362 8 7 -0.000005014 -0.000017759 0.000094074 9 7 -0.000006713 0.000037978 -0.000169268 10 7 0.000011528 0.000861322 -0.000238362 11 6 0.000110635 -0.000033601 0.000325887 12 6 0.000083555 -0.000084832 -0.000391236 13 6 0.000227998 0.000002409 -0.000110454 14 6 0.000272047 0.000538890 -0.000346445 15 6 -0.000164411 -0.000614999 -0.000111137 16 6 0.000066049 0.000141814 0.000080310 17 6 -0.000148799 -0.000409732 -0.000114980 18 6 0.000093323 0.000544806 0.000060107 19 6 0.000104727 -0.000509077 0.000038681 20 6 -0.000213373 0.000673500 -0.000029256 21 6 -0.000133298 0.000052504 0.000254000 22 6 -0.000025936 0.000204471 0.000148932 23 6 0.000024773 0.000133242 0.000221154 24 6 0.000029509 -0.000219112 -0.000168239 25 6 0.000007214 -0.000026050 0.000026645 26 6 -0.000040547 0.000039798 0.000131072 27 6 -0.000003943 -0.000210883 0.000107360 28 6 0.000008642 0.001113985 -0.000332939 29 6 0.000075148 -0.000151994 -0.000229478 30 6 -0.000043329 0.000266369 0.000080690 31 6 -0.000016218 -0.001853025 0.000510617 32 1 -0.000020226 -0.000011913 0.000056950 33 1 0.000017657 0.000019879 -0.000019624 34 1 -0.000000054 -0.000037642 -0.000026065 35 1 0.000019195 -0.000002445 0.000042624 36 1 0.000046510 -0.000074781 0.000031466 37 1 0.000000469 0.000038528 -0.000009344 38 1 -0.000016485 0.000029950 0.000038129 39 1 0.000005499 -0.000004022 -0.000018835 40 1 0.000008829 0.000005403 -0.000026626 41 1 -0.000004866 -0.000033474 0.000030132 42 1 -0.000007680 -0.000185883 0.000059383 43 1 -0.000020623 -0.000020909 -0.000068930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853025 RMS 0.000272907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962160 RMS 0.000179301 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= 6.77D-06 DEPred=-2.97D-05 R=-2.28D-01 Trust test=-2.28D-01 RLast= 4.19D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00830 0.01017 0.01057 0.01080 Eigenvalues --- 0.01241 0.01381 0.01491 0.01580 0.01615 Eigenvalues --- 0.01650 0.01732 0.01758 0.01916 0.01969 Eigenvalues --- 0.02020 0.02021 0.02050 0.02085 0.02086 Eigenvalues --- 0.02093 0.02129 0.02129 0.02152 0.02160 Eigenvalues --- 0.02162 0.02166 0.02193 0.02239 0.02248 Eigenvalues --- 0.02264 0.02397 0.02407 0.02449 0.02483 Eigenvalues --- 0.03304 0.04375 0.05322 0.05748 0.07039 Eigenvalues --- 0.07274 0.07942 0.09425 0.11505 0.12928 Eigenvalues --- 0.15683 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16027 Eigenvalues --- 0.16198 0.17058 0.19767 0.21765 0.22131 Eigenvalues --- 0.22382 0.22959 0.23416 0.23487 0.23645 Eigenvalues --- 0.23691 0.23917 0.24531 0.24900 0.24973 Eigenvalues --- 0.24984 0.24997 0.24999 0.25151 0.25653 Eigenvalues --- 0.25973 0.26338 0.27110 0.28467 0.32114 Eigenvalues --- 0.33239 0.34354 0.34737 0.34998 0.35006 Eigenvalues --- 0.35145 0.35333 0.35380 0.35398 0.35538 Eigenvalues --- 0.35613 0.35812 0.35875 0.35928 0.36353 Eigenvalues --- 0.38688 0.40550 0.41134 0.41624 0.41888 Eigenvalues --- 0.42564 0.43366 0.43558 0.44768 0.44866 Eigenvalues --- 0.45124 0.45772 0.46087 0.46149 0.47627 Eigenvalues --- 0.47952 0.48709 0.50266 0.50518 0.51932 Eigenvalues --- 0.52491 0.52666 0.53306 0.54762 0.55093 Eigenvalues --- 0.58341 0.62050 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.09210351D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51859 0.48190 -0.00049 Iteration 1 RMS(Cart)= 0.00486255 RMS(Int)= 0.00004871 Iteration 2 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38167 0.00014 -0.00038 0.00081 0.00043 3.38210 R2 3.20724 0.00013 -0.00035 0.00077 0.00042 3.20765 R3 2.56271 -0.00025 0.00034 -0.00072 -0.00038 2.56233 R4 2.61197 -0.00005 -0.00050 0.00059 0.00009 2.61206 R5 1.83160 -0.00009 -0.00038 0.00054 0.00015 1.83175 R6 2.68096 0.00033 -0.00027 0.00071 0.00045 2.68140 R7 2.57927 0.00008 0.00013 -0.00015 -0.00002 2.57925 R8 2.50256 -0.00036 -0.00005 -0.00012 -0.00017 2.50239 R9 2.57723 -0.00010 -0.00034 0.00049 0.00015 2.57738 R10 2.50221 -0.00008 -0.00002 -0.00002 -0.00004 2.50217 R11 2.55525 0.00018 -0.00011 0.00030 0.00019 2.55543 R12 2.73964 -0.00017 0.00028 -0.00059 -0.00031 2.73933 R13 2.54318 -0.00017 -0.00009 -0.00003 -0.00012 2.54306 R14 2.54074 0.00002 0.00043 -0.00058 -0.00015 2.54060 R15 2.19918 0.00006 0.00008 -0.00010 -0.00003 2.19916 R16 2.04371 -0.00006 -0.00016 0.00019 0.00003 2.04374 R17 2.04044 -0.00003 -0.00014 0.00020 0.00005 2.04049 R18 2.94672 0.00003 0.00011 -0.00016 -0.00005 2.94667 R19 2.05467 -0.00017 -0.00015 0.00008 -0.00007 2.05460 R20 2.06432 -0.00004 -0.00018 0.00023 0.00005 2.06437 R21 2.97252 0.00018 0.00138 -0.00164 -0.00026 2.97226 R22 2.80549 0.00018 -0.00048 0.00089 0.00040 2.80589 R23 2.64872 -0.00010 -0.00013 0.00011 -0.00002 2.64870 R24 2.64174 0.00068 0.00037 0.00006 0.00043 2.64218 R25 2.62702 -0.00004 -0.00012 0.00017 0.00004 2.62707 R26 2.04561 0.00004 -0.00011 0.00021 0.00010 2.04571 R27 2.64330 0.00025 0.00010 0.00007 0.00017 2.64347 R28 2.61835 -0.00031 0.00014 -0.00055 -0.00041 2.61794 R29 2.05820 -0.00004 -0.00002 -0.00001 -0.00003 2.05816 R30 2.58924 -0.00036 0.00019 -0.00057 -0.00038 2.58886 R31 2.61531 -0.00011 0.00032 -0.00055 -0.00023 2.61507 R32 2.04869 -0.00007 -0.00007 -0.00002 -0.00009 2.04859 R33 2.65691 -0.00014 -0.00008 -0.00005 -0.00013 2.65678 R34 2.04233 -0.00004 -0.00006 0.00006 -0.00001 2.04233 R35 2.78868 0.00009 0.00007 -0.00001 0.00005 2.78873 R36 2.65557 0.00008 0.00013 -0.00014 -0.00001 2.65555 R37 2.65650 0.00012 -0.00006 0.00020 0.00014 2.65664 R38 2.62471 -0.00016 0.00006 -0.00022 -0.00016 2.62455 R39 2.04862 -0.00004 -0.00019 0.00026 0.00007 2.04869 R40 2.65499 0.00005 -0.00001 0.00007 0.00006 2.65505 R41 2.04855 -0.00001 -0.00012 0.00017 0.00005 2.04860 R42 2.65629 0.00009 0.00006 -0.00003 0.00003 2.65632 R43 2.70804 -0.00009 -0.00008 0.00003 -0.00004 2.70800 R44 2.62325 -0.00015 0.00003 -0.00016 -0.00013 2.62312 R45 2.04881 0.00000 -0.00013 0.00020 0.00007 2.04888 R46 2.04715 -0.00004 -0.00006 0.00005 -0.00001 2.04714 A1 1.55094 -0.00012 0.00027 -0.00060 -0.00033 1.55061 A2 1.90740 0.00005 0.00069 -0.00098 -0.00029 1.90711 A3 1.78935 -0.00012 -0.00101 0.00138 0.00037 1.78972 A4 1.78563 -0.00023 -0.00113 0.00148 0.00034 1.78597 A5 1.91128 0.00009 0.00067 -0.00091 -0.00025 1.91104 A6 2.11277 -0.00013 -0.00023 0.00017 -0.00006 2.11271 A7 2.25885 0.00004 -0.00043 0.00074 0.00030 2.25916 A8 1.96445 -0.00007 0.00014 -0.00037 -0.00023 1.96423 A9 2.01085 0.00023 0.00128 -0.00167 -0.00039 2.01046 A10 2.15049 -0.00010 -0.00060 0.00081 0.00021 2.15070 A11 2.12180 -0.00013 -0.00066 0.00085 0.00019 2.12199 A12 1.92765 0.00003 0.00020 -0.00027 -0.00007 1.92758 A13 2.21396 -0.00003 -0.00003 0.00002 -0.00000 2.21396 A14 2.14158 -0.00001 -0.00017 0.00025 0.00007 2.14165 A15 1.96860 -0.00018 0.00002 -0.00025 -0.00024 1.96836 A16 1.87531 0.00010 -0.00009 0.00053 0.00043 1.87575 A17 1.90505 0.00001 -0.00019 0.00005 -0.00014 1.90491 A18 1.91696 0.00007 0.00039 -0.00032 0.00006 1.91702 A19 1.88351 0.00004 0.00027 -0.00055 -0.00028 1.88323 A20 1.91422 -0.00003 -0.00042 0.00059 0.00017 1.91439 A21 1.83251 -0.00023 -0.00034 -0.00020 -0.00054 1.83197 A22 1.95206 -0.00003 -0.00041 0.00007 -0.00034 1.95173 A23 1.95677 -0.00001 0.00048 -0.00159 -0.00111 1.95566 A24 1.93324 0.00030 0.00001 0.00089 0.00090 1.93414 A25 1.92783 0.00010 -0.00034 0.00111 0.00077 1.92860 A26 1.86290 -0.00011 0.00057 -0.00022 0.00034 1.86324 A27 2.09794 -0.00031 -0.00119 0.00102 -0.00017 2.09777 A28 2.12506 0.00047 0.00129 -0.00098 0.00030 2.12536 A29 2.05902 -0.00015 -0.00006 -0.00007 -0.00013 2.05889 A30 2.07566 0.00009 0.00033 -0.00022 0.00011 2.07577 A31 2.13443 -0.00003 -0.00043 0.00047 0.00004 2.13447 A32 2.07182 -0.00006 0.00018 -0.00038 -0.00020 2.07162 A33 2.06360 -0.00003 -0.00008 0.00010 0.00002 2.06362 A34 2.08758 0.00005 0.00031 -0.00037 -0.00006 2.08752 A35 2.13082 -0.00001 -0.00027 0.00035 0.00008 2.13090 A36 2.06713 -0.00010 0.00015 -0.00055 -0.00040 2.06673 A37 2.06831 0.00007 -0.00020 0.00051 0.00031 2.06862 A38 2.14644 0.00003 0.00004 0.00005 0.00009 2.14653 A39 2.08813 0.00029 -0.00002 0.00071 0.00069 2.08882 A40 2.04943 0.00043 0.00074 -0.00025 0.00049 2.04991 A41 2.09068 -0.00032 -0.00062 0.00042 -0.00020 2.09048 A42 2.14240 -0.00012 -0.00017 -0.00014 -0.00030 2.14209 A43 2.23838 -0.00014 0.00074 -0.00154 -0.00079 2.23758 A44 2.03574 0.00010 -0.00018 0.00064 0.00046 2.03620 A45 2.00907 0.00005 -0.00056 0.00089 0.00033 2.00940 A46 1.96083 0.00010 -0.00019 0.00047 0.00028 1.96111 A47 2.19335 -0.00010 0.00035 -0.00076 -0.00041 2.19294 A48 2.12800 0.00001 -0.00014 0.00025 0.00012 2.12811 A49 1.95191 0.00002 0.00001 0.00002 0.00003 1.95194 A50 2.09880 0.00001 -0.00033 0.00050 0.00017 2.09897 A51 2.23245 -0.00002 0.00031 -0.00051 -0.00020 2.23226 A52 1.99659 0.00007 -0.00024 0.00049 0.00025 1.99684 A53 2.09816 -0.00000 0.00018 -0.00032 -0.00014 2.09802 A54 2.18839 -0.00007 0.00007 -0.00019 -0.00012 2.18828 A55 2.12263 -0.00006 -0.00018 0.00018 0.00000 2.12263 A56 2.08365 0.00005 0.00008 -0.00005 0.00003 2.08369 A57 2.07690 0.00001 0.00010 -0.00013 -0.00003 2.07686 A58 2.10695 0.00005 -0.00001 0.00009 0.00008 2.10703 A59 2.10722 0.00001 0.00012 -0.00015 -0.00003 2.10719 A60 2.06900 -0.00006 -0.00011 0.00006 -0.00005 2.06896 A61 2.09114 -0.00007 -0.00019 0.00019 0.00000 2.09114 A62 2.09870 0.00002 -0.00003 0.00006 0.00003 2.09873 A63 2.09334 0.00005 0.00023 -0.00026 -0.00003 2.09331 A64 2.09313 0.00005 0.00027 -0.00036 -0.00008 2.09305 A65 2.09454 -0.00043 -0.00032 -0.00003 -0.00035 2.09419 A66 2.09552 0.00038 0.00005 0.00039 0.00043 2.09595 A67 2.09090 0.00002 -0.00016 0.00028 0.00011 2.09101 A68 2.09279 0.00002 0.00024 -0.00032 -0.00008 2.09272 A69 2.09949 -0.00004 -0.00008 0.00005 -0.00003 2.09946 A70 2.10735 -0.00006 -0.00000 -0.00007 -0.00008 2.10727 A71 2.07943 0.00003 0.00023 -0.00032 -0.00009 2.07934 A72 2.09640 0.00004 -0.00022 0.00039 0.00017 2.09657 A73 3.11824 0.00196 0.01596 0.01124 0.02720 3.14544 A74 3.14066 0.00005 0.00068 -0.00019 0.00048 3.14114 D1 -0.00530 -0.00004 -0.00261 0.00363 0.00101 -0.00428 D2 3.08843 -0.00003 -0.00212 0.00280 0.00068 3.08911 D3 -0.00015 0.00004 0.00252 -0.00356 -0.00103 -0.00119 D4 3.13564 0.00001 0.00099 -0.00144 -0.00046 3.13518 D5 -2.91900 -0.00005 -0.00159 0.00283 0.00124 -2.91776 D6 -0.82133 0.00016 -0.00201 0.00382 0.00181 -0.81952 D7 1.27050 -0.00002 -0.00123 0.00248 0.00124 1.27175 D8 0.00338 -0.00008 -0.00143 0.00137 -0.00006 0.00332 D9 3.13651 0.00001 0.00046 -0.00062 -0.00016 3.13635 D10 -0.00459 0.00004 0.00051 -0.00039 0.00012 -0.00447 D11 3.13628 0.00003 0.00096 -0.00109 -0.00014 3.13614 D12 -0.00217 -0.00005 -0.00126 0.00136 0.00010 -0.00208 D13 -3.12074 -0.00004 -0.00113 0.00137 0.00024 -3.12050 D14 -0.00078 0.00008 0.00169 -0.00171 -0.00002 -0.00080 D15 -3.13406 -0.00000 -0.00017 0.00024 0.00007 -3.13399 D16 0.00450 0.00001 0.00048 -0.00063 -0.00014 0.00436 D17 -3.13640 0.00001 0.00006 0.00004 0.00010 -3.13631 D18 3.12056 -0.00001 0.00034 -0.00065 -0.00031 3.12025 D19 -0.02035 -0.00000 -0.00008 0.00002 -0.00007 -0.02041 D20 1.79291 0.00003 0.00044 -0.00028 0.00017 1.79307 D21 -0.32221 -0.00001 0.00001 -0.00007 -0.00006 -0.32227 D22 -2.39683 -0.00003 0.00067 -0.00110 -0.00043 -2.39726 D23 -1.32059 0.00005 0.00059 -0.00024 0.00035 -1.32024 D24 2.84748 0.00001 0.00016 -0.00004 0.00012 2.84760 D25 0.77286 -0.00002 0.00081 -0.00106 -0.00025 0.77261 D26 0.00952 0.00003 0.00196 -0.00267 -0.00071 0.00881 D27 -3.08626 0.00003 0.00147 -0.00184 -0.00037 -3.08663 D28 -0.00986 -0.00000 -0.00002 -0.00007 -0.00009 -0.00995 D29 3.14072 -0.00001 -0.00071 0.00100 0.00029 3.14101 D30 1.12584 -0.00001 0.00182 -0.00206 -0.00024 1.12560 D31 -0.98427 0.00000 0.00251 -0.00251 0.00000 -0.98427 D32 -3.04452 -0.00011 0.00201 -0.00348 -0.00147 -3.04599 D33 -3.06607 0.00005 0.00198 -0.00178 0.00020 -3.06587 D34 1.10700 0.00006 0.00267 -0.00223 0.00044 1.10744 D35 -0.95325 -0.00005 0.00217 -0.00321 -0.00103 -0.95428 D36 -0.97997 0.00007 0.00186 -0.00159 0.00028 -0.97969 D37 -3.09007 0.00008 0.00255 -0.00203 0.00051 -3.08956 D38 1.13286 -0.00003 0.00205 -0.00301 -0.00096 1.13190 D39 -0.03309 -0.00008 0.00012 -0.00491 -0.00479 -0.03788 D40 -3.12181 -0.00013 -0.00069 -0.00420 -0.00489 -3.12670 D41 2.00461 -0.00019 -0.00055 -0.00454 -0.00509 1.99952 D42 -1.08410 -0.00024 -0.00136 -0.00383 -0.00520 -1.08930 D43 -2.17917 0.00003 -0.00061 -0.00282 -0.00343 -2.18260 D44 1.01530 -0.00001 -0.00142 -0.00212 -0.00354 1.01177 D45 0.12595 -0.00006 0.00090 -0.00225 -0.00136 0.12459 D46 -3.01359 -0.00007 0.00052 -0.00206 -0.00154 -3.01513 D47 -1.91122 0.00017 0.00124 -0.00173 -0.00049 -1.91171 D48 1.23243 0.00016 0.00086 -0.00153 -0.00067 1.23176 D49 2.26909 -0.00018 0.00107 -0.00330 -0.00223 2.26686 D50 -0.87045 -0.00020 0.00069 -0.00310 -0.00241 -0.87286 D51 -3.11004 -0.00002 -0.00054 0.00052 -0.00003 -3.11006 D52 -0.02347 -0.00004 0.00142 -0.00248 -0.00106 -0.02453 D53 -0.01935 0.00004 0.00028 -0.00019 0.00009 -0.01926 D54 3.06721 0.00002 0.00224 -0.00318 -0.00094 3.06627 D55 0.04973 -0.00003 0.00203 -0.00217 -0.00014 0.04958 D56 -3.13172 -0.00001 0.00073 -0.00120 -0.00047 -3.13219 D57 -3.04012 -0.00007 0.00127 -0.00152 -0.00024 -3.04037 D58 0.06162 -0.00005 -0.00003 -0.00055 -0.00057 0.06105 D59 -3.13897 -0.00002 0.00042 -0.00082 -0.00039 -3.13937 D60 -0.04975 -0.00000 -0.00054 0.00095 0.00041 -0.04934 D61 0.05565 0.00000 -0.00145 0.00204 0.00060 0.05625 D62 -3.13831 0.00001 -0.00242 0.00382 0.00140 -3.13691 D63 -3.11662 -0.00001 -0.00045 0.00079 0.00035 -3.11627 D64 0.07820 0.00002 -0.00021 0.00057 0.00036 0.07856 D65 0.07804 -0.00002 0.00055 -0.00102 -0.00047 0.07757 D66 -3.01033 0.00000 0.00078 -0.00124 -0.00045 -3.01078 D67 -0.03583 0.00001 -0.00029 0.00029 0.00000 -0.03583 D68 3.05000 -0.00001 -0.00054 0.00053 -0.00001 3.04999 D69 3.06720 0.00006 -0.00127 0.00147 0.00021 3.06741 D70 -0.03363 0.00003 0.00003 0.00050 0.00053 -0.03310 D71 0.06689 -0.00002 0.00028 -0.00078 -0.00050 0.06639 D72 -3.12687 -0.00001 0.00082 -0.00168 -0.00086 -3.12773 D73 -3.07673 -0.00001 0.00065 -0.00097 -0.00032 -3.07705 D74 0.01270 0.00000 0.00119 -0.00188 -0.00068 0.01201 D75 0.00567 -0.00003 -0.00204 0.00293 0.00089 0.00656 D76 3.13774 -0.00002 -0.00130 0.00179 0.00049 3.13823 D77 -3.12957 0.00000 -0.00035 0.00060 0.00025 -3.12931 D78 0.00250 0.00001 0.00039 -0.00053 -0.00014 0.00236 D79 -3.08440 -0.00001 0.00092 -0.00165 -0.00073 -3.08512 D80 0.05702 -0.00000 0.00080 -0.00140 -0.00059 0.05643 D81 0.06723 -0.00001 0.00014 -0.00045 -0.00031 0.06692 D82 -3.07453 -0.00001 0.00003 -0.00020 -0.00018 -3.07471 D83 -3.13941 0.00000 -0.00005 0.00011 0.00007 -3.13934 D84 0.00711 -0.00000 -0.00008 0.00013 0.00004 0.00716 D85 0.00236 -0.00000 0.00007 -0.00013 -0.00007 0.00229 D86 -3.13430 -0.00000 0.00003 -0.00012 -0.00009 -3.13439 D87 3.13958 -0.00000 0.00007 -0.00013 -0.00006 3.13952 D88 -0.00090 -0.00000 0.00015 -0.00026 -0.00011 -0.00102 D89 -0.00219 0.00000 -0.00004 0.00011 0.00007 -0.00212 D90 3.14052 0.00000 0.00003 -0.00002 0.00002 3.14054 D91 -0.00085 0.00000 -0.00004 0.00007 0.00003 -0.00082 D92 -3.14074 -0.00000 -0.00004 0.00004 0.00000 -3.14074 D93 3.13592 0.00000 -0.00000 0.00005 0.00005 3.13597 D94 -0.00398 0.00000 -0.00001 0.00003 0.00002 -0.00395 D95 -0.00087 -0.00000 -0.00002 0.00002 0.00000 -0.00086 D96 3.14137 -0.00000 -0.00000 -0.00005 -0.00006 3.14131 D97 3.13904 0.00000 -0.00002 0.00005 0.00003 3.13907 D98 -0.00191 -0.00000 0.00000 -0.00003 -0.00003 -0.00194 D99 0.00104 0.00000 0.00005 -0.00005 -0.00000 0.00104 D100 -3.14107 -0.00000 0.00001 -0.00003 -0.00002 -3.14109 D101 -3.14120 0.00001 0.00003 0.00003 0.00006 -3.14114 D102 -0.00012 0.00000 -0.00000 0.00005 0.00004 -0.00008 D103 0.00051 -0.00000 -0.00001 -0.00002 -0.00004 0.00047 D104 3.14098 -0.00000 -0.00009 0.00011 0.00001 3.14099 D105 -3.14057 -0.00000 0.00002 -0.00004 -0.00002 -3.14059 D106 -0.00010 0.00000 -0.00006 0.00009 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.001962 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.041373 0.000006 NO RMS Displacement 0.004865 0.000004 NO Predicted change in Energy=-3.048870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177787 5.331260 7.729237 2 9 0 -0.356546 7.449827 1.381407 3 9 0 2.913997 10.174819 4.807465 4 8 0 2.678628 5.922984 5.014340 5 1 0 1.729230 5.730321 4.981016 6 7 0 5.251978 6.050164 1.657230 7 7 0 4.962250 8.130113 2.520039 8 7 0 4.759481 7.180210 3.477521 9 7 0 1.860027 7.717100 8.755717 10 7 0 -0.060600 9.162228 15.993586 11 6 0 5.252467 7.399880 1.454321 12 6 0 4.934401 5.952160 2.939051 13 6 0 4.384699 7.548484 4.828528 14 6 0 2.868530 7.325440 5.116508 15 6 0 1.981575 8.112454 4.083169 16 6 0 1.170001 7.416496 3.176768 17 6 0 0.425725 8.137193 2.249806 18 6 0 0.416152 9.535887 2.230390 19 6 0 1.247608 10.213061 3.107502 20 6 0 2.019220 9.507180 3.992463 21 6 0 2.514026 7.839293 6.463709 22 6 0 2.176653 7.115882 7.594134 23 6 0 1.753480 5.489194 9.365159 24 6 0 1.630007 6.836988 9.745653 25 6 0 1.269374 7.314374 11.094667 26 6 0 1.088175 6.424485 12.167055 27 6 0 0.746233 6.893923 13.428646 28 6 0 0.579691 8.273004 13.639350 29 6 0 0.760547 9.171982 12.573977 30 6 0 1.102037 8.692406 11.316916 31 6 0 0.226562 8.761425 14.939453 32 1 0 5.479474 7.855616 0.500166 33 1 0 4.820319 5.042967 3.510259 34 1 0 1.140605 6.335010 3.139058 35 1 0 -0.280069 10.041994 1.563051 36 1 0 2.514637 8.916054 6.589378 37 1 0 1.607418 4.610524 9.977230 38 1 0 1.216645 5.356912 12.028864 39 1 0 0.609112 6.200591 14.250657 40 1 0 0.632411 10.236187 12.737032 41 1 0 1.242134 9.380556 10.492078 42 1 0 4.635136 8.598024 4.962167 43 1 0 4.953783 6.941348 5.536274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155845 0.000000 3 F 5.704281 5.464421 0.000000 4 O 2.823410 4.974105 4.263366 0.000000 5 H 2.813036 4.501594 4.602972 0.969322 0.000000 6 N 6.843738 5.787113 5.692356 4.231843 4.853824 7 N 6.536249 5.481684 3.688967 4.038302 4.718879 8 N 5.306680 5.535351 3.760618 2.876174 3.680366 9 N 2.616651 7.704873 4.768640 4.229286 4.267641 10 N 9.380093 14.715151 11.619073 11.770298 11.672967 11 C 7.287484 5.609709 4.940881 4.634609 5.257205 12 C 5.561503 5.715188 5.040223 3.065320 3.806830 13 C 4.266223 5.862745 3.010156 2.363780 3.221876 14 C 3.358606 4.936351 2.866450 1.418938 1.964883 15 C 4.589918 3.633923 2.376419 2.479261 2.558195 16 C 5.107722 2.356856 3.648156 2.807704 2.532042 17 C 6.400559 1.355926 4.109141 4.197730 3.866739 18 C 7.142798 2.381067 3.645378 5.091389 4.875700 19 C 6.786579 3.631552 2.380796 4.908014 4.882312 20 C 5.605973 4.085899 1.382243 3.784906 3.914843 21 C 2.829284 5.849928 2.890986 2.408320 2.694818 22 C 1.789729 6.717632 4.203129 2.886229 2.991379 23 C 1.697416 8.487437 6.638860 4.469194 4.390836 24 C 2.575502 8.618734 6.097167 4.931565 4.892476 25 C 4.010495 9.849334 7.100411 6.394712 6.332252 26 C 4.698576 10.930175 8.459444 7.344547 7.247894 27 C 6.080668 12.110372 9.475666 8.687774 8.583863 28 C 6.792437 12.321174 9.331028 9.182534 9.096891 29 C 6.342808 11.379249 8.121683 8.448853 8.392641 30 C 5.032493 10.118587 6.917637 7.062422 7.022175 31 C 8.219521 13.633815 10.577201 10.610242 10.517417 32 H 8.338644 5.916112 5.523876 5.653103 6.217655 33 H 4.986569 6.093021 5.626074 2.761075 3.491477 34 H 4.811758 2.563905 4.546717 2.460074 2.026065 35 H 8.139651 2.599649 4.554769 6.134454 5.857499 36 H 3.776704 6.125069 2.217925 3.386163 3.654118 37 H 2.428632 9.263205 7.706815 5.244075 5.121615 38 H 4.405819 10.964650 8.845441 7.187585 7.076322 39 H 6.763534 12.965750 10.501469 9.469398 9.348906 40 H 7.178057 11.734225 8.251511 9.079135 9.036682 41 H 4.990544 9.449222 5.978361 6.635052 6.628217 42 H 4.936293 6.249566 2.339344 3.314586 4.082690 43 H 3.886853 6.761735 3.891943 2.546726 3.488930 6 7 8 9 10 6 N 0.000000 7 N 2.270368 0.000000 8 N 2.198412 1.363892 0.000000 9 N 8.041923 6.976965 6.046027 0.000000 10 N 15.602549 14.416336 13.557782 7.626529 0.000000 11 C 1.364883 1.324092 2.093950 8.057274 15.579627 12 C 1.324208 2.218068 1.352277 6.811783 14.341389 13 C 3.613069 2.449689 1.449589 4.671746 12.125319 14 C 4.390189 3.431153 2.506604 3.796619 11.413344 15 C 4.564401 3.365726 2.992098 4.690819 12.129737 16 C 4.564909 3.914294 3.609799 5.629492 12.993567 17 C 5.291461 4.544572 4.604839 6.675371 13.790529 18 C 5.988655 4.767295 5.095984 6.926229 13.776519 19 C 5.955500 4.299110 4.654927 6.205418 12.994877 20 C 5.277783 3.567320 3.631664 5.091004 12.184893 21 C 5.813743 4.650904 3.793914 2.386618 9.959790 22 C 6.770539 5.876618 4.860210 1.345731 8.929929 23 C 8.483298 8.007891 6.823479 2.312215 7.792183 24 C 8.897211 8.061359 7.014335 1.344426 6.877613 25 C 10.321075 9.371606 8.379723 2.445761 5.402111 26 C 11.310782 10.534825 9.463488 3.728785 4.843270 27 C 12.632494 11.760130 10.733733 4.873851 3.517827 28 C 13.051532 11.952670 11.042084 5.079189 2.596751 29 C 12.210408 10.946299 10.134305 4.231388 3.516832 30 C 10.840341 9.623017 8.781786 2.843504 4.841869 31 C 14.457635 13.306658 12.426725 6.480541 1.163744 32 H 2.156434 2.103036 3.136751 9.015193 16.505930 33 H 2.152786 3.245172 2.138359 6.590080 14.022309 34 H 4.379537 4.267382 3.731646 5.828774 13.216465 35 H 6.822546 5.661539 6.103447 7.856181 14.458993 36 H 6.327120 4.813318 4.211429 2.561060 9.753542 37 H 9.196618 8.902365 7.667138 3.347644 7.726372 38 H 11.150574 10.589520 9.434064 4.086309 5.641880 39 H 13.422862 12.660184 11.586444 5.836005 3.501087 40 H 12.713190 11.294689 10.588213 4.868646 3.498399 41 H 10.257918 8.885734 8.149678 2.482705 5.657860 42 H 4.218376 2.507973 2.056656 4.782079 12.002519 43 H 3.991255 3.242053 2.081652 4.531879 11.808120 11 12 13 14 15 11 C 0.000000 12 C 2.097971 0.000000 13 C 3.487173 2.533880 0.000000 14 C 4.370390 3.300763 1.559311 0.000000 15 C 4.256447 3.833413 2.578493 1.572854 0.000000 16 C 4.430985 4.046171 3.616631 2.579901 1.401633 17 C 4.947107 5.057429 4.761288 3.852820 2.404683 18 C 5.343665 5.810325 5.142904 4.385192 2.812384 19 C 5.165839 5.637029 4.461304 3.873222 2.429647 20 C 4.619174 4.716580 3.182921 2.597074 1.398180 21 C 5.725916 4.673617 2.501560 1.484813 2.454606 22 C 6.873033 5.534366 3.565275 2.580937 3.654871 23 C 8.858611 7.185225 5.634271 4.760901 5.901943 24 C 9.065608 7.617858 5.680904 4.816794 5.814992 25 C 10.431136 9.044452 7.001753 6.188361 7.092620 26 C 11.534964 10.008626 8.123080 7.327455 8.306420 27 C 12.804163 11.333987 9.361032 8.589644 9.505200 28 C 13.079454 11.783302 9.624635 8.875557 9.659796 29 C 12.122889 10.982718 8.704148 7.966627 8.643339 30 C 10.778102 9.611690 7.360951 6.590460 7.310063 31 C 14.455529 13.193383 10.999642 10.272891 11.016357 32 H 1.081499 3.141403 4.475219 5.329984 5.013899 33 H 3.157319 1.079779 2.864475 3.405760 4.220005 34 H 4.569431 3.818307 3.853697 2.806598 2.181258 35 H 6.132011 6.768369 6.216188 5.469954 3.897327 36 H 6.013593 5.288176 2.909977 2.196506 2.685332 37 H 9.680231 7.899668 6.546299 5.708572 6.866109 38 H 11.501414 9.838735 8.166051 7.374584 8.444654 39 H 13.665476 12.112896 10.239550 9.476441 10.436315 40 H 12.517552 11.526510 9.156847 8.458431 9.012204 41 H 10.083992 9.079369 6.731121 5.980419 6.574873 42 H 3.757875 3.344122 1.087249 2.182701 2.837217 43 H 4.118471 2.779287 1.092418 2.161483 3.509562 16 17 18 19 20 16 C 0.000000 17 C 1.390183 0.000000 18 C 2.440438 1.398862 0.000000 19 C 2.798499 2.391728 1.385355 0.000000 20 C 2.399478 2.730008 2.382341 1.369966 0.000000 21 C 3.576191 4.712401 5.020009 4.301478 3.022208 22 C 4.540577 5.715826 6.142112 5.530416 4.326098 23 C 6.507775 7.707340 8.310783 7.856787 6.714216 24 C 6.610423 7.702503 8.076923 7.457154 6.354575 25 C 7.919182 8.923023 9.178154 8.496921 7.470741 26 C 9.045222 10.085834 10.434067 9.821111 8.786001 27 C 10.273932 11.252329 11.510424 10.853298 9.873762 28 C 10.514167 11.391395 11.479808 10.729854 9.831474 29 C 9.568538 10.381300 10.355715 9.535996 8.679804 30 C 8.239817 9.109235 9.151331 8.350334 7.426487 31 C 11.876855 12.706553 12.734050 11.964316 11.117840 32 H 5.092012 5.355456 5.608406 5.501312 5.186247 33 H 4.366884 5.520456 6.420364 6.297328 5.292246 34 H 1.082543 2.133000 3.405309 3.879656 3.400431 35 H 3.405881 2.144305 1.089132 2.179080 3.387447 36 H 3.962655 4.878736 4.877357 3.925691 2.709029 37 H 7.369607 8.575948 9.256989 8.871925 7.743660 38 H 9.088656 10.197328 10.682449 10.157453 9.080342 39 H 11.154553 12.157487 12.475907 11.860755 10.869797 40 H 9.981899 10.697215 10.532175 9.649189 8.883816 41 H 7.574727 8.375412 8.304328 7.431356 6.547128 42 H 4.073183 5.028758 5.112926 4.186104 2.934264 43 H 4.484423 5.721384 6.184707 5.508064 4.192673 21 22 23 24 25 21 C 0.000000 22 C 1.383836 0.000000 23 C 3.810487 2.441664 0.000000 24 C 3.543623 2.237329 1.405905 0.000000 25 C 4.823947 3.621642 2.560633 1.475735 0.000000 26 C 6.046725 4.751255 3.027874 2.515338 1.405259 27 C 7.247701 6.011398 4.415851 3.787973 2.428562 28 C 7.444433 6.358763 5.234128 4.280909 2.805360 29 C 6.495084 5.570614 4.984511 3.769293 2.428573 30 C 5.125928 4.183221 3.807139 2.488011 1.405834 31 C 8.827290 7.775885 6.641666 5.713902 4.238372 32 H 6.660180 7.860039 9.903085 10.066531 11.413209 33 H 4.675606 5.288098 6.624536 7.230266 8.677082 34 H 3.899033 4.640136 6.313110 6.643689 8.016699 35 H 6.056014 7.139438 9.259384 8.993077 10.034559 36 H 1.084069 2.089111 4.475231 3.881644 4.941021 37 H 4.857131 3.504283 1.080752 2.238589 2.945122 38 H 6.230278 4.866459 2.720480 2.752189 2.169600 39 H 8.182335 6.899583 5.067914 4.662862 3.411265 40 H 6.974250 6.210506 5.929609 4.636605 3.411755 41 H 4.496771 3.794753 4.083395 2.679055 2.152432 42 H 2.707288 3.894628 6.111882 5.917245 7.112220 43 H 2.760228 3.460881 5.197215 5.364443 6.679053 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417278 1.404990 0.000000 29 C 2.796724 2.433149 1.405664 0.000000 30 C 2.422065 2.796523 2.417115 1.388095 0.000000 31 C 3.726910 2.457674 1.433012 2.459507 3.727465 32 H 12.547826 13.801233 14.029265 13.029889 11.698900 33 H 9.527729 10.881113 11.446159 10.755533 9.385517 34 H 9.028593 10.312301 10.692362 9.859541 8.510945 35 H 11.287310 12.318928 12.235420 11.094155 9.943314 36 H 6.273212 7.347915 7.338913 6.241614 4.939137 37 H 2.890571 4.227035 5.280256 5.316689 4.325729 38 H 1.084119 2.131451 3.391603 3.880713 3.412555 39 H 2.149657 1.084073 2.160893 3.415165 3.880587 40 H 3.880937 3.414970 2.161261 1.084223 2.149543 41 H 3.401119 3.879780 3.401592 2.147029 1.083299 42 H 8.319592 9.471473 9.583621 8.560462 7.271488 43 H 7.692680 8.944007 9.304076 8.490477 7.163656 31 32 33 34 35 31 C 0.000000 32 H 15.391770 0.000000 33 H 12.866857 4.172066 0.000000 34 H 12.081900 5.301111 3.917584 0.000000 35 H 13.447106 6.251585 7.402422 4.271282 0.000000 36 H 8.659270 6.855165 5.458749 4.522661 5.860212 37 H 6.615165 10.739562 7.234049 7.067699 10.191265 38 H 4.587211 12.542971 9.254818 8.943775 11.563883 39 H 2.679302 14.681129 11.594417 11.125115 13.286172 40 H 2.681473 13.375427 11.386020 10.372972 11.212857 41 H 4.603679 10.959872 8.964590 7.959432 9.081966 42 H 10.909100 4.601470 3.844575 4.544965 6.148030 43 H 10.680780 5.145350 2.779640 4.544736 7.265929 36 37 38 39 40 36 H 0.000000 37 H 5.553213 0.000000 38 H 6.628746 2.217882 0.000000 39 H 8.348650 4.667666 2.453009 0.000000 40 H 6.563473 6.341548 4.964893 4.310179 0.000000 41 H 4.131112 4.811622 4.307212 4.963851 2.478646 42 H 2.691742 7.086472 8.492885 10.403490 8.896849 43 H 3.310275 6.029343 7.657046 9.765518 9.021149 41 42 43 41 H 0.000000 42 H 6.534885 0.000000 43 H 6.654777 1.782053 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097425 0.0578130 0.0546279 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5668781501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.002651 -0.002187 0.002228 Rot= 1.000000 0.000082 -0.000006 -0.000113 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2675 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1950 13. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780490 A.U. after 10 cycles NFock= 10 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 -0.000133555 -0.000116844 -0.000012417 2 9 0.000065809 0.000016994 0.000093050 3 9 -0.000079910 0.000103315 -0.000133582 4 8 -0.000190147 -0.000292307 0.000028086 5 1 0.000151157 -0.000007259 -0.000094159 6 7 -0.000101772 -0.000302520 0.000032808 7 7 -0.000185090 0.000321932 0.000017570 8 7 0.000086823 0.000020569 -0.000160653 9 7 -0.000041538 0.000016222 -0.000209258 10 7 -0.000005760 -0.000122353 0.000118532 11 6 0.000076211 -0.000099178 0.000498803 12 6 0.000045895 -0.000031238 -0.000330107 13 6 0.000102167 0.000000951 -0.000030743 14 6 0.000116882 0.000389010 -0.000145357 15 6 -0.000103738 -0.000373447 -0.000093433 16 6 0.000067849 0.000107492 0.000022510 17 6 -0.000062098 -0.000279233 -0.000121265 18 6 0.000060163 0.000373844 0.000042011 19 6 0.000071708 -0.000282297 0.000061369 20 6 -0.000110662 0.000455286 0.000026564 21 6 -0.000000306 0.000019985 0.000127883 22 6 0.000099312 0.000151502 0.000100058 23 6 0.000117297 0.000081041 0.000150442 24 6 -0.000056168 -0.000199096 -0.000037422 25 6 -0.000007299 -0.000026459 0.000046564 26 6 -0.000004225 -0.000084759 0.000054614 27 6 0.000011526 -0.000102789 -0.000006704 28 6 -0.000005562 -0.000145814 0.000104583 29 6 0.000012661 0.000104869 -0.000063873 30 6 -0.000024341 0.000125777 0.000090449 31 6 0.000023704 0.000250695 -0.000270662 32 1 -0.000028009 -0.000020140 0.000073287 33 1 0.000023601 0.000041465 -0.000028958 34 1 -0.000007826 -0.000002725 0.000023751 35 1 0.000004892 -0.000015467 0.000033758 36 1 0.000014349 -0.000058198 0.000013177 37 1 0.000009315 0.000029759 -0.000020448 38 1 -0.000012482 0.000054306 0.000022970 39 1 0.000009885 -0.000000456 -0.000039234 40 1 0.000008705 -0.000017501 -0.000021242 41 1 -0.000013246 -0.000009338 0.000047465 42 1 0.000008621 -0.000104649 0.000046754 43 1 -0.000014798 0.000029053 -0.000057539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498803 RMS 0.000133709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421354 RMS 0.000094042 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= -2.64D-05 DEPred=-3.05D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 2.1213D-01 9.0719D-02 Trust test= 8.66D-01 RLast= 3.02D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00832 0.00994 0.01070 0.01080 Eigenvalues --- 0.01240 0.01444 0.01492 0.01595 0.01629 Eigenvalues --- 0.01655 0.01733 0.01760 0.01924 0.01965 Eigenvalues --- 0.02020 0.02021 0.02069 0.02085 0.02091 Eigenvalues --- 0.02094 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02166 0.02168 0.02224 0.02238 0.02261 Eigenvalues --- 0.02300 0.02406 0.02418 0.02450 0.02602 Eigenvalues --- 0.03334 0.04379 0.05454 0.06689 0.07263 Eigenvalues --- 0.07746 0.08153 0.09436 0.12463 0.13095 Eigenvalues --- 0.15727 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16055 Eigenvalues --- 0.16213 0.17221 0.19233 0.21987 0.22082 Eigenvalues --- 0.22665 0.22965 0.23401 0.23502 0.23619 Eigenvalues --- 0.23689 0.23997 0.24469 0.24901 0.24974 Eigenvalues --- 0.24994 0.24999 0.25080 0.25246 0.25759 Eigenvalues --- 0.25899 0.26399 0.27263 0.31353 0.31883 Eigenvalues --- 0.33223 0.34332 0.34749 0.34997 0.35049 Eigenvalues --- 0.35233 0.35367 0.35390 0.35407 0.35539 Eigenvalues --- 0.35617 0.35848 0.35873 0.35946 0.36698 Eigenvalues --- 0.38627 0.40568 0.41132 0.41347 0.41886 Eigenvalues --- 0.42709 0.42964 0.43716 0.44782 0.44830 Eigenvalues --- 0.45745 0.45809 0.46142 0.46155 0.47501 Eigenvalues --- 0.48099 0.48984 0.50223 0.50479 0.51734 Eigenvalues --- 0.52381 0.52940 0.53458 0.54691 0.54920 Eigenvalues --- 0.58545 0.63159 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-9.30016287D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84898 0.00812 0.16286 -0.01995 Iteration 1 RMS(Cart)= 0.00342338 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38210 0.00012 -0.00016 0.00074 0.00058 3.38268 R2 3.20765 0.00005 -0.00015 0.00064 0.00049 3.20814 R3 2.56233 -0.00011 0.00015 -0.00055 -0.00040 2.56193 R4 2.61206 -0.00008 -0.00013 -0.00026 -0.00039 2.61167 R5 1.83175 -0.00014 -0.00011 0.00003 -0.00007 1.83168 R6 2.68140 0.00031 -0.00015 0.00092 0.00078 2.68218 R7 2.57925 0.00010 0.00003 0.00008 0.00011 2.57936 R8 2.50239 -0.00035 0.00000 -0.00042 -0.00042 2.50197 R9 2.57738 -0.00019 -0.00012 0.00004 -0.00009 2.57730 R10 2.50217 -0.00007 0.00000 -0.00011 -0.00010 2.50207 R11 2.55543 0.00015 -0.00005 0.00032 0.00027 2.55570 R12 2.73933 -0.00010 0.00012 -0.00044 -0.00032 2.73901 R13 2.54306 -0.00010 0.00001 -0.00028 -0.00027 2.54279 R14 2.54060 0.00012 0.00013 0.00008 0.00021 2.54081 R15 2.19916 0.00007 0.00002 -0.00000 0.00002 2.19918 R16 2.04374 -0.00008 -0.00004 -0.00006 -0.00011 2.04363 R17 2.04049 -0.00005 -0.00004 -0.00002 -0.00006 2.04043 R18 2.94667 -0.00001 0.00003 -0.00018 -0.00015 2.94652 R19 2.05460 -0.00009 -0.00001 -0.00013 -0.00014 2.05446 R20 2.06437 -0.00006 -0.00004 -0.00003 -0.00007 2.06430 R21 2.97226 0.00013 0.00033 -0.00002 0.00031 2.97257 R22 2.80589 0.00016 -0.00017 0.00055 0.00038 2.80627 R23 2.64870 -0.00009 -0.00002 -0.00013 -0.00015 2.64856 R24 2.64218 0.00042 -0.00003 0.00074 0.00072 2.64289 R25 2.62707 -0.00003 -0.00003 0.00004 0.00000 2.62707 R26 2.04571 0.00000 -0.00004 0.00009 0.00005 2.04575 R27 2.64347 0.00021 -0.00002 0.00048 0.00046 2.64393 R28 2.61794 -0.00014 0.00011 -0.00069 -0.00057 2.61737 R29 2.05816 -0.00003 0.00000 -0.00009 -0.00009 2.05808 R30 2.58886 -0.00022 0.00012 -0.00063 -0.00051 2.58835 R31 2.61507 0.00005 0.00014 -0.00007 0.00007 2.61514 R32 2.04859 -0.00006 0.00001 -0.00013 -0.00013 2.04847 R33 2.65678 -0.00012 0.00000 -0.00040 -0.00039 2.65638 R34 2.04233 -0.00004 -0.00001 -0.00006 -0.00007 2.04226 R35 2.78873 0.00009 0.00001 0.00017 0.00018 2.78892 R36 2.65555 0.00004 0.00003 0.00002 0.00006 2.65561 R37 2.65664 0.00011 -0.00005 0.00027 0.00022 2.65686 R38 2.62455 -0.00007 0.00005 -0.00022 -0.00017 2.62438 R39 2.04869 -0.00006 -0.00006 -0.00000 -0.00006 2.04863 R40 2.65505 0.00007 -0.00002 0.00017 0.00014 2.65519 R41 2.04860 -0.00003 -0.00004 0.00001 -0.00003 2.04858 R42 2.65632 0.00004 0.00001 0.00005 0.00006 2.65638 R43 2.70800 -0.00010 -0.00000 -0.00017 -0.00018 2.70782 R44 2.62312 -0.00011 0.00004 -0.00024 -0.00020 2.62292 R45 2.04888 -0.00002 -0.00004 0.00004 0.00000 2.04889 R46 2.04714 -0.00004 -0.00001 -0.00007 -0.00008 2.04706 A1 1.55061 0.00001 0.00015 -0.00032 -0.00017 1.55044 A2 1.90711 0.00008 0.00019 -0.00008 0.00012 1.90723 A3 1.78972 -0.00025 -0.00034 -0.00004 -0.00038 1.78934 A4 1.78597 -0.00035 -0.00037 -0.00020 -0.00057 1.78540 A5 1.91104 0.00018 0.00022 0.00001 0.00023 1.91127 A6 2.11271 -0.00017 -0.00007 -0.00037 -0.00044 2.11227 A7 2.25916 -0.00001 -0.00016 0.00034 0.00019 2.25935 A8 1.96423 0.00004 0.00011 -0.00011 -0.00000 1.96422 A9 2.01046 0.00036 0.00042 0.00021 0.00063 2.01109 A10 2.15070 -0.00017 -0.00020 -0.00006 -0.00026 2.15044 A11 2.12199 -0.00020 -0.00022 -0.00014 -0.00036 2.12163 A12 1.92758 0.00006 0.00007 0.00002 0.00009 1.92766 A13 2.21396 -0.00003 -0.00002 -0.00002 -0.00005 2.21391 A14 2.14165 -0.00002 -0.00005 0.00001 -0.00004 2.14161 A15 1.96836 -0.00011 0.00006 -0.00040 -0.00034 1.96802 A16 1.87575 0.00005 -0.00013 0.00055 0.00041 1.87616 A17 1.90491 0.00001 0.00001 -0.00005 -0.00004 1.90486 A18 1.91702 0.00004 0.00005 0.00012 0.00017 1.91719 A19 1.88323 0.00004 0.00013 -0.00022 -0.00009 1.88315 A20 1.91439 -0.00003 -0.00012 0.00001 -0.00012 1.91427 A21 1.83197 -0.00010 0.00005 -0.00081 -0.00076 1.83121 A22 1.95173 -0.00007 -0.00004 -0.00064 -0.00068 1.95105 A23 1.95566 0.00007 0.00042 -0.00059 -0.00017 1.95549 A24 1.93414 0.00014 -0.00021 0.00092 0.00071 1.93485 A25 1.92860 -0.00002 -0.00025 0.00073 0.00048 1.92907 A26 1.86324 -0.00001 0.00003 0.00041 0.00044 1.86367 A27 2.09777 -0.00022 -0.00021 -0.00035 -0.00056 2.09721 A28 2.12536 0.00030 0.00019 0.00044 0.00063 2.12599 A29 2.05889 -0.00008 0.00002 -0.00008 -0.00005 2.05884 A30 2.07577 0.00009 0.00005 0.00034 0.00039 2.07615 A31 2.13447 -0.00006 -0.00010 -0.00016 -0.00026 2.13422 A32 2.07162 -0.00003 0.00008 -0.00022 -0.00014 2.07148 A33 2.06362 -0.00003 -0.00002 -0.00001 -0.00003 2.06359 A34 2.08752 0.00008 0.00008 0.00014 0.00021 2.08774 A35 2.13090 -0.00005 -0.00008 -0.00010 -0.00018 2.13072 A36 2.06673 -0.00005 0.00011 -0.00072 -0.00061 2.06612 A37 2.06862 0.00002 -0.00011 0.00046 0.00035 2.06897 A38 2.14653 0.00003 -0.00001 0.00025 0.00024 2.14677 A39 2.08882 0.00016 -0.00013 0.00144 0.00130 2.09012 A40 2.04991 0.00025 0.00005 0.00092 0.00097 2.05088 A41 2.09048 -0.00018 -0.00007 -0.00011 -0.00017 2.09031 A42 2.14209 -0.00008 0.00001 -0.00085 -0.00084 2.14126 A43 2.23758 0.00020 0.00041 -0.00003 0.00038 2.23797 A44 2.03620 -0.00008 -0.00019 0.00015 -0.00004 2.03617 A45 2.00940 -0.00012 -0.00023 -0.00012 -0.00035 2.00905 A46 1.96111 -0.00005 -0.00014 0.00014 -0.00000 1.96110 A47 2.19294 0.00015 0.00022 0.00003 0.00025 2.19319 A48 2.12811 -0.00010 -0.00007 -0.00016 -0.00023 2.12789 A49 1.95194 -0.00000 -0.00001 0.00001 -0.00001 1.95194 A50 2.09897 0.00000 -0.00010 0.00014 0.00004 2.09901 A51 2.23226 0.00000 0.00011 -0.00016 -0.00005 2.23220 A52 1.99684 0.00000 -0.00011 0.00029 0.00017 1.99702 A53 2.09802 0.00002 0.00007 -0.00016 -0.00009 2.09793 A54 2.18828 -0.00003 0.00005 -0.00012 -0.00007 2.18820 A55 2.12263 -0.00004 -0.00003 -0.00007 -0.00009 2.12254 A56 2.08369 0.00002 0.00001 0.00009 0.00009 2.08378 A57 2.07686 0.00001 0.00002 -0.00002 0.00000 2.07686 A58 2.10703 -0.00002 -0.00001 0.00001 -0.00000 2.10703 A59 2.10719 0.00003 0.00003 0.00002 0.00005 2.10723 A60 2.06896 -0.00001 -0.00002 -0.00002 -0.00004 2.06891 A61 2.09114 -0.00002 -0.00005 0.00000 -0.00004 2.09110 A62 2.09873 -0.00001 -0.00000 -0.00006 -0.00006 2.09867 A63 2.09331 0.00004 0.00005 0.00005 0.00010 2.09341 A64 2.09305 0.00006 0.00007 0.00002 0.00009 2.09314 A65 2.09419 0.00004 -0.00004 0.00002 -0.00001 2.09418 A66 2.09595 -0.00010 -0.00003 -0.00004 -0.00008 2.09588 A67 2.09101 -0.00005 -0.00005 -0.00002 -0.00007 2.09094 A68 2.09272 0.00004 0.00006 0.00003 0.00009 2.09281 A69 2.09946 0.00000 -0.00001 -0.00001 -0.00002 2.09944 A70 2.10727 0.00001 0.00001 0.00001 0.00002 2.10729 A71 2.07934 0.00002 0.00006 -0.00005 0.00001 2.07935 A72 2.09657 -0.00003 -0.00007 0.00004 -0.00003 2.09654 A73 3.14544 -0.00034 0.00093 -0.00532 -0.00439 3.14106 A74 3.14114 0.00002 0.00015 0.00067 0.00082 3.14196 D1 -0.00428 -0.00008 -0.00122 -0.00216 -0.00338 -0.00767 D2 3.08911 -0.00006 -0.00091 -0.00202 -0.00293 3.08618 D3 -0.00119 0.00008 0.00122 0.00216 0.00338 0.00219 D4 3.13518 0.00002 0.00045 0.00050 0.00094 3.13612 D5 -2.91776 0.00001 -0.00045 0.00334 0.00289 -2.91487 D6 -0.81952 0.00009 -0.00070 0.00361 0.00291 -0.81661 D7 1.27175 0.00007 -0.00041 0.00328 0.00287 1.27462 D8 0.00332 -0.00007 -0.00052 -0.00148 -0.00200 0.00132 D9 3.13635 0.00001 0.00018 0.00017 0.00035 3.13670 D10 -0.00447 0.00003 0.00016 0.00056 0.00072 -0.00375 D11 3.13614 0.00004 0.00030 0.00054 0.00085 3.13699 D12 -0.00208 -0.00006 -0.00049 -0.00127 -0.00176 -0.00383 D13 -3.12050 -0.00004 -0.00043 -0.00063 -0.00106 -3.12156 D14 -0.00080 0.00008 0.00063 0.00173 0.00236 0.00155 D15 -3.13399 -0.00000 -0.00005 0.00010 0.00005 -3.13393 D16 0.00436 0.00002 0.00021 0.00045 0.00066 0.00502 D17 -3.13631 0.00001 0.00008 0.00047 0.00054 -3.13576 D18 3.12025 -0.00000 0.00015 -0.00027 -0.00012 3.12013 D19 -0.02041 -0.00001 0.00001 -0.00026 -0.00024 -0.02066 D20 1.79307 0.00000 -0.00002 -0.00018 -0.00020 1.79288 D21 -0.32227 -0.00001 -0.00003 -0.00045 -0.00048 -0.32275 D22 -2.39726 -0.00001 0.00019 -0.00075 -0.00056 -2.39782 D23 -1.32024 0.00002 0.00005 0.00061 0.00066 -1.31958 D24 2.84760 0.00000 0.00004 0.00034 0.00038 2.84797 D25 0.77261 0.00000 0.00026 0.00004 0.00030 0.77291 D26 0.00881 0.00006 0.00088 0.00154 0.00243 0.01124 D27 -3.08663 0.00003 0.00058 0.00140 0.00198 -3.08465 D28 -0.00995 -0.00000 0.00006 0.00012 0.00018 -0.00977 D29 3.14101 -0.00002 -0.00031 -0.00046 -0.00077 3.14024 D30 1.12560 -0.00003 0.00067 0.00164 0.00231 1.12791 D31 -0.98427 0.00004 0.00080 0.00239 0.00319 -0.98107 D32 -3.04599 -0.00002 0.00106 0.00085 0.00191 -3.04409 D33 -3.06587 -0.00001 0.00057 0.00216 0.00273 -3.06314 D34 1.10744 0.00006 0.00070 0.00291 0.00361 1.11106 D35 -0.95428 -0.00000 0.00096 0.00136 0.00233 -0.95196 D36 -0.97969 -0.00001 0.00053 0.00210 0.00263 -0.97706 D37 -3.08956 0.00006 0.00066 0.00285 0.00352 -3.08604 D38 1.13190 0.00000 0.00092 0.00131 0.00223 1.13413 D39 -0.03788 0.00002 0.00108 -0.00427 -0.00320 -0.04108 D40 -3.12670 0.00001 0.00092 -0.00444 -0.00352 -3.13022 D41 1.99952 -0.00006 0.00097 -0.00509 -0.00412 1.99540 D42 -1.08930 -0.00007 0.00082 -0.00525 -0.00443 -1.09373 D43 -2.18260 -0.00001 0.00057 -0.00343 -0.00286 -2.18546 D44 1.01177 -0.00002 0.00041 -0.00359 -0.00318 1.00859 D45 0.12459 0.00000 0.00059 -0.00004 0.00055 0.12515 D46 -3.01513 -0.00001 0.00058 -0.00058 -0.00000 -3.01513 D47 -1.91171 0.00010 0.00044 0.00086 0.00129 -1.91041 D48 1.23176 0.00009 0.00042 0.00032 0.00074 1.23250 D49 2.26686 -0.00006 0.00082 -0.00092 -0.00010 2.26675 D50 -0.87286 -0.00007 0.00080 -0.00146 -0.00066 -0.87352 D51 -3.11006 -0.00001 -0.00009 -0.00016 -0.00026 -3.11032 D52 -0.02453 -0.00000 0.00053 -0.00094 -0.00041 -0.02495 D53 -0.01926 0.00001 0.00006 0.00001 0.00007 -0.01919 D54 3.06627 0.00002 0.00068 -0.00077 -0.00009 3.06618 D55 0.04958 0.00003 0.00045 0.00077 0.00123 0.05081 D56 -3.13219 -0.00000 0.00026 -0.00029 -0.00003 -3.13222 D57 -3.04037 0.00002 0.00031 0.00062 0.00093 -3.03944 D58 0.06105 -0.00001 0.00012 -0.00044 -0.00032 0.06072 D59 -3.13937 0.00001 0.00023 -0.00015 0.00008 -3.13929 D60 -0.04934 -0.00000 -0.00023 0.00025 0.00002 -0.04932 D61 0.05625 -0.00000 -0.00036 0.00060 0.00023 0.05648 D62 -3.13691 -0.00001 -0.00083 0.00100 0.00018 -3.13673 D63 -3.11627 -0.00002 -0.00025 0.00025 0.00001 -3.11626 D64 0.07856 -0.00000 -0.00014 0.00052 0.00038 0.07895 D65 0.07757 0.00000 0.00023 -0.00016 0.00007 0.07764 D66 -3.01078 0.00002 0.00033 0.00012 0.00045 -3.01033 D67 -0.03583 -0.00000 -0.00004 -0.00026 -0.00030 -0.03613 D68 3.04999 -0.00002 -0.00016 -0.00054 -0.00069 3.04930 D69 3.06741 -0.00002 -0.00032 -0.00050 -0.00082 3.06659 D70 -0.03310 0.00001 -0.00013 0.00057 0.00044 -0.03266 D71 0.06639 -0.00000 0.00013 -0.00044 -0.00030 0.06609 D72 -3.12773 0.00002 0.00047 -0.00027 0.00020 -3.12753 D73 -3.07705 0.00001 0.00015 0.00009 0.00024 -3.07681 D74 0.01201 0.00003 0.00049 0.00026 0.00075 0.01276 D75 0.00656 -0.00006 -0.00102 -0.00182 -0.00284 0.00372 D76 3.13823 -0.00005 -0.00063 -0.00120 -0.00183 3.13640 D77 -3.12931 -0.00000 -0.00017 0.00000 -0.00017 -3.12949 D78 0.00236 0.00002 0.00022 0.00062 0.00083 0.00319 D79 -3.08512 0.00001 0.00044 -0.00026 0.00018 -3.08495 D80 0.05643 0.00001 0.00038 -0.00018 0.00020 0.05663 D81 0.06692 -0.00001 0.00003 -0.00092 -0.00088 0.06604 D82 -3.07471 -0.00002 -0.00003 -0.00083 -0.00086 -3.07557 D83 -3.13934 0.00000 -0.00002 0.00008 0.00006 -3.13928 D84 0.00716 -0.00000 -0.00003 0.00002 -0.00000 0.00716 D85 0.00229 0.00000 0.00004 -0.00000 0.00004 0.00233 D86 -3.13439 -0.00000 0.00004 -0.00006 -0.00003 -3.13442 D87 3.13952 -0.00000 0.00003 -0.00005 -0.00002 3.13950 D88 -0.00102 0.00000 0.00006 -0.00006 -0.00000 -0.00102 D89 -0.00212 -0.00000 -0.00003 0.00004 0.00000 -0.00211 D90 3.14054 0.00000 -0.00000 0.00002 0.00002 3.14056 D91 -0.00082 -0.00000 -0.00002 -0.00001 -0.00002 -0.00084 D92 -3.14074 -0.00000 -0.00001 -0.00004 -0.00005 -3.14079 D93 3.13597 0.00000 -0.00002 0.00005 0.00004 3.13601 D94 -0.00395 0.00000 -0.00001 0.00002 0.00001 -0.00394 D95 -0.00086 -0.00000 -0.00001 -0.00002 -0.00003 -0.00089 D96 3.14131 -0.00000 0.00001 -0.00006 -0.00006 3.14126 D97 3.13907 -0.00000 -0.00002 0.00001 -0.00000 3.13906 D98 -0.00194 -0.00000 0.00000 -0.00003 -0.00003 -0.00197 D99 0.00104 0.00000 0.00002 0.00005 0.00007 0.00111 D100 -3.14109 0.00000 0.00001 -0.00001 0.00000 -3.14109 D101 -3.14114 0.00000 0.00000 0.00010 0.00010 -3.14104 D102 -0.00008 0.00000 -0.00001 0.00004 0.00003 -0.00005 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14099 -0.00000 -0.00003 -0.00005 -0.00008 3.14092 D105 -3.14059 0.00000 0.00001 -0.00000 0.00001 -3.14058 D106 -0.00007 -0.00000 -0.00002 0.00001 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.014341 0.000006 NO RMS Displacement 0.003424 0.000004 NO Predicted change in Energy=-4.647757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174166 5.330225 7.729772 2 9 0 -0.348957 7.448135 1.375464 3 9 0 2.908886 10.177147 4.810466 4 8 0 2.676731 5.922331 5.013913 5 1 0 1.727280 5.730742 4.977236 6 7 0 5.247833 6.052951 1.654773 7 7 0 4.963093 8.131734 2.523243 8 7 0 4.758544 7.179582 3.478043 9 7 0 1.857688 7.716676 8.755624 10 7 0 -0.057845 9.159785 15.996042 11 6 0 5.252955 7.403363 1.456223 12 6 0 4.930026 5.952415 2.936112 13 6 0 4.384719 7.545379 4.829807 14 6 0 2.868064 7.324955 5.116816 15 6 0 1.982104 8.112470 4.082759 16 6 0 1.173898 7.416191 3.173717 17 6 0 0.429866 8.136233 2.246048 18 6 0 0.417274 9.535171 2.228399 19 6 0 1.245611 10.212145 3.108132 20 6 0 2.016954 9.507781 3.994117 21 6 0 2.513064 7.838454 6.464241 22 6 0 2.174693 7.115140 7.594476 23 6 0 1.754178 5.489106 9.366987 24 6 0 1.629009 6.836863 9.746288 25 6 0 1.269103 7.314886 11.095375 26 6 0 1.089539 6.425442 12.168447 27 6 0 0.748231 6.895285 13.429960 28 6 0 0.580694 8.274429 13.639960 29 6 0 0.759962 9.173020 12.573952 30 6 0 1.100778 8.693019 11.316991 31 6 0 0.228146 8.763301 14.939948 32 1 0 5.481192 7.861108 0.503388 33 1 0 4.813483 5.042019 3.504839 34 1 0 1.147104 6.334667 3.134494 35 1 0 -0.278819 10.040932 1.560739 36 1 0 2.514653 8.915079 6.590482 37 1 0 1.609507 4.610834 9.979896 38 1 0 1.218754 5.357920 12.030808 39 1 0 0.612348 6.202266 14.252423 40 1 0 0.631066 10.237220 12.736452 41 1 0 1.239582 9.380794 10.491676 42 1 0 4.637669 8.593845 4.966498 43 1 0 4.952175 6.934957 5.535972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157438 0.000000 3 F 5.705682 5.464456 0.000000 4 O 2.824721 4.972039 4.265999 0.000000 5 H 2.817192 4.498107 4.603751 0.969282 0.000000 6 N 6.846560 5.774825 5.695443 4.232192 4.851482 7 N 6.537164 5.477461 3.692543 4.038856 4.717768 8 N 5.308138 5.529876 3.765897 2.876373 3.679032 9 N 2.616807 7.707669 4.766887 4.229765 4.270498 10 N 9.379692 14.723308 11.616954 11.771414 11.677289 11 C 7.289325 5.602672 4.943631 4.635466 5.256004 12 C 5.564266 5.704424 5.044459 3.065208 3.804327 13 C 4.266527 5.860856 3.017393 2.363347 3.221277 14 C 3.359759 4.935799 2.868888 1.419349 1.965295 15 C 4.591130 3.633818 2.377262 2.479166 2.556883 16 C 5.109738 2.356655 3.648562 2.806501 2.529753 17 C 6.402147 1.355714 4.109392 4.196527 3.863813 18 C 7.143763 2.381245 3.645180 5.090859 4.872977 19 C 6.786377 3.631052 2.380262 4.907404 4.879399 20 C 5.606408 4.086199 1.382034 3.785597 3.913625 21 C 2.829776 5.851424 2.891562 2.408686 2.696495 22 C 1.790035 6.719807 4.203051 2.886891 2.994441 23 C 1.697677 8.492668 6.638747 4.470799 4.396479 24 C 2.575556 8.623033 6.095729 4.932491 4.896633 25 C 4.010649 9.854570 7.097993 6.395687 6.336487 26 C 4.698697 10.936346 8.457257 7.345724 7.252781 27 C 6.080694 12.116944 9.472841 8.688820 8.588552 28 C 6.792482 12.327404 9.327421 9.183378 9.100978 29 C 6.342959 11.384686 8.117749 8.449567 8.396134 30 C 5.032761 10.123509 6.914243 7.063224 7.025673 31 C 8.219467 13.640306 10.573160 10.610978 10.521380 32 H 8.340409 5.909458 5.525551 5.654087 6.216561 33 H 4.989901 6.080659 5.630426 2.760065 3.488114 34 H 4.814596 2.563630 4.547241 2.458046 2.024111 35 H 8.140323 2.600355 4.554201 6.133723 5.854453 36 H 3.776915 6.127692 2.217362 3.386500 3.655478 37 H 2.428873 9.269418 7.706830 5.245949 5.127833 38 H 4.405961 10.971011 8.843915 7.188955 7.081699 39 H 6.763483 12.972755 10.498776 9.470486 9.353849 40 H 7.178203 11.739314 8.247019 9.079682 9.039660 41 H 4.990859 9.453251 5.974688 6.635681 6.630971 42 H 4.935154 6.250969 2.349444 3.314290 4.082626 43 H 3.886548 6.758341 3.900408 2.544721 3.487444 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 2.198413 1.363847 0.000000 9 N 8.042584 6.975557 6.046180 0.000000 10 N 15.603674 14.414681 13.557990 7.627285 0.000000 11 C 1.364940 1.324037 2.093389 8.056505 15.578702 12 C 1.323987 2.218329 1.352417 6.813119 14.343216 13 C 3.612914 2.449197 1.449420 4.671967 12.125489 14 C 4.389423 3.430257 2.506117 3.796740 11.414251 15 C 4.560890 3.364336 2.990749 4.691248 12.131965 16 C 4.556596 3.910642 3.605314 5.631656 12.998820 17 C 5.282279 4.541696 4.601135 6.677521 13.796661 18 C 5.982408 4.766659 5.094805 6.927221 13.780953 19 C 5.952221 4.299986 4.655531 6.204529 12.996334 20 C 5.277022 3.568853 3.633615 5.089732 12.184913 21 C 5.813602 4.649745 3.793899 2.386375 9.960458 22 C 6.771448 5.875887 4.860602 1.345587 8.930348 23 C 8.485387 8.007338 6.823751 2.312260 7.791128 24 C 8.898484 8.060099 7.014438 1.344537 6.877563 25 C 10.322197 9.369860 8.379633 2.445875 5.401942 26 C 11.312272 10.533082 9.463268 3.728900 4.841860 27 C 12.633724 11.757991 10.733316 4.873909 3.516035 28 C 13.052275 11.950197 11.041634 5.079226 2.596673 29 C 12.210827 10.943827 10.134002 4.231497 3.518478 30 C 10.840963 9.620942 8.781733 2.843722 4.842912 31 C 14.458185 13.303878 12.426098 6.480485 1.163755 32 H 2.156288 2.102731 3.136124 9.013881 16.504237 33 H 2.152531 3.245344 2.138437 6.592515 14.025547 34 H 4.368629 4.262024 3.724836 5.831979 13.223184 35 H 6.815917 5.661192 6.102328 7.857048 14.463860 36 H 6.326396 4.811541 4.211208 2.560393 9.754085 37 H 9.199174 8.901964 7.667398 3.347639 7.724443 38 H 11.152518 10.588103 9.433894 4.086416 5.639766 39 H 13.424262 12.658021 11.585911 5.836017 3.498040 40 H 12.713232 11.291996 10.587887 4.868750 3.501485 41 H 10.258240 8.883728 8.149814 2.482986 5.659524 42 H 4.218527 2.507777 2.056756 4.780711 12.000791 43 H 3.991122 3.241748 2.081443 4.533552 11.809455 11 12 13 14 15 11 C 0.000000 12 C 2.097524 0.000000 13 C 3.486412 2.533964 0.000000 14 C 4.369644 3.300154 1.559232 0.000000 15 C 4.254408 3.830258 2.579192 1.573016 0.000000 16 C 4.425908 4.038266 3.615065 2.579565 1.401556 17 C 4.941974 5.049424 4.760859 3.852829 2.404894 18 C 5.340849 5.805336 5.144630 4.385702 2.812725 19 C 5.164965 5.634696 4.464281 3.873375 2.429188 20 C 4.619652 4.716565 3.186803 2.597994 1.398558 21 C 5.725081 4.674028 2.502071 1.485012 2.455292 22 C 6.872912 5.535715 3.565490 2.581392 3.655668 23 C 8.859233 7.187267 5.633295 4.761831 5.903986 24 C 9.065268 7.619544 5.680468 4.817209 5.816133 25 C 10.430349 9.046118 7.001253 6.188696 7.093751 26 C 11.534388 10.010449 8.122075 7.327876 8.307893 27 C 12.803166 11.335662 9.359984 8.589917 9.506532 28 C 13.077929 11.784770 9.623977 8.875672 9.660760 29 C 12.121162 10.984065 8.704014 7.966701 8.644001 30 C 10.776759 9.613177 7.361039 6.590681 7.310806 31 C 14.453683 13.194726 10.998881 10.272873 11.017191 32 H 1.081442 3.140866 4.474353 5.329129 5.011855 33 H 3.156884 1.079747 2.864645 3.405131 4.216440 34 H 4.562534 3.807357 3.849943 2.805703 2.181058 35 H 6.129291 6.763112 6.217972 5.470383 3.897605 36 H 6.012005 5.288272 2.910877 2.196608 2.686348 37 H 9.681216 7.901935 6.544981 5.709638 6.868516 38 H 11.501325 9.840754 8.164725 7.375143 8.446403 39 H 13.664574 12.114604 10.238185 9.476708 10.437776 40 H 12.515437 11.527674 9.157017 8.458387 9.012562 41 H 10.082500 9.080732 6.731820 5.980598 6.575272 42 H 3.757373 3.344411 1.087174 2.182700 2.839849 43 H 4.117551 2.779415 1.092378 2.161320 3.509941 16 17 18 19 20 16 C 0.000000 17 C 1.390184 0.000000 18 C 2.440529 1.399106 0.000000 19 C 2.797642 2.391243 1.385052 0.000000 20 C 2.399697 2.730519 2.382748 1.369696 0.000000 21 C 3.577599 4.713972 5.021309 4.301664 3.022299 22 C 4.542612 5.717755 6.143277 5.530092 4.325759 23 C 6.512064 7.711605 8.313687 7.857417 6.714651 24 C 6.613730 7.705835 8.078850 7.456851 6.353878 25 C 7.922878 8.926898 9.180335 8.496512 7.469668 26 C 9.049522 10.090389 10.436805 9.821038 8.785248 27 C 10.278280 11.257050 11.513188 10.853068 9.872685 28 C 10.518113 11.395748 11.482156 10.729225 9.829867 29 C 9.571948 10.385060 10.357560 9.535061 8.677883 30 C 8.243090 9.112745 9.153082 8.349496 7.424803 31 C 11.880796 12.710979 12.736366 11.963538 11.115993 32 H 5.087376 5.350556 5.605481 5.500201 5.186296 33 H 4.358086 5.511335 6.414387 6.294227 5.291786 34 H 1.082567 2.132933 3.405420 3.878819 3.400624 35 H 3.406075 2.144706 1.089087 2.178905 3.387647 36 H 3.964665 4.881295 4.879681 3.926782 2.709265 37 H 7.374541 8.580932 9.260466 8.872894 7.744395 38 H 9.093214 10.202102 10.685458 10.157675 9.080026 39 H 11.159151 12.162506 12.478921 11.860665 10.868863 40 H 9.984927 10.700616 10.533649 9.647945 8.881508 41 H 7.577367 8.378242 8.305527 7.430202 6.545128 42 H 4.074143 5.031487 5.118107 4.192670 2.940911 43 H 4.481876 5.719959 6.185990 5.511169 4.196696 21 22 23 24 25 21 C 0.000000 22 C 1.383874 0.000000 23 C 3.810679 2.441847 0.000000 24 C 3.543525 2.237298 1.405697 0.000000 25 C 4.823792 3.621642 2.560488 1.475831 0.000000 26 C 6.046568 4.751258 3.027647 2.515383 1.405288 27 C 7.247444 6.011323 4.415542 3.787957 2.428509 28 C 7.444130 6.358669 5.233869 4.280917 2.805270 29 C 6.494844 5.570594 4.984407 3.769424 2.428595 30 C 5.125818 4.183314 3.807164 2.488262 1.405950 31 C 8.826879 7.775695 6.641311 5.713815 4.238187 32 H 6.658984 7.859576 9.903556 10.065763 11.411847 33 H 4.676541 5.290196 6.627519 7.233120 8.680138 34 H 3.900568 4.642899 6.318819 6.648326 8.021929 35 H 6.057215 7.140445 9.262273 8.994947 10.036767 36 H 1.084002 2.088864 4.474884 3.881037 4.940250 37 H 4.857343 3.504456 1.080717 2.238338 2.944837 38 H 6.230165 4.866486 2.720263 2.752202 2.169628 39 H 8.182029 6.899458 5.067529 4.662785 3.411187 40 H 6.973997 6.210482 5.929524 4.636744 3.411782 41 H 4.496755 3.794916 4.083500 2.679336 2.152510 42 H 2.706991 3.893467 6.108864 5.914847 7.109579 43 H 2.761748 3.461836 5.195608 5.364682 6.679546 26 27 28 29 30 26 C 0.000000 27 C 1.388761 0.000000 28 C 2.417236 1.405065 0.000000 29 C 2.796827 2.433304 1.405694 0.000000 30 C 2.422190 2.796565 2.417001 1.387987 0.000000 31 C 3.726767 2.457648 1.432917 2.459397 3.727230 32 H 12.546766 13.799637 14.026947 13.027265 11.696756 33 H 9.530987 10.884341 11.449264 10.758485 9.388487 34 H 9.034592 10.318430 10.698052 9.864557 8.515704 35 H 11.290157 12.321864 12.237928 11.096089 9.945080 36 H 6.272394 7.346990 7.337968 6.240784 4.938445 37 H 2.890142 4.226517 5.279815 5.316426 4.325605 38 H 1.084087 2.131316 3.391536 3.880784 3.412673 39 H 2.149529 1.084059 2.161012 3.415324 3.880615 40 H 3.881040 3.415144 2.161345 1.084224 2.149432 41 H 3.401202 3.879780 3.401451 2.146876 1.083257 42 H 8.316205 9.467999 9.580711 8.558353 7.269676 43 H 7.692157 8.943699 9.304765 8.492157 7.165488 31 32 33 34 35 31 C 0.000000 32 H 15.389045 0.000000 33 H 12.869924 4.171548 0.000000 34 H 12.087658 5.295003 3.905179 0.000000 35 H 13.449631 6.248788 7.395958 4.271576 0.000000 36 H 8.658217 6.853023 5.459524 4.524662 5.862538 37 H 6.614623 10.740505 7.237247 7.074245 10.194800 38 H 4.587049 12.542557 9.258186 8.950059 11.567008 39 H 2.679403 14.679692 11.597683 11.131569 13.289408 40 H 2.681450 13.372265 11.388828 10.377562 11.214410 41 H 4.603414 10.957491 8.967365 7.963389 9.083114 42 H 10.906067 4.600846 3.844844 4.543585 6.153464 43 H 10.681481 5.144367 2.779920 4.539384 7.267245 36 37 38 39 40 36 H 0.000000 37 H 5.552831 0.000000 38 H 6.627962 2.217445 0.000000 39 H 8.347661 4.667061 2.452798 0.000000 40 H 6.562690 6.341306 4.964965 4.310379 0.000000 41 H 4.130618 4.811578 4.307305 4.963837 2.478462 42 H 2.692158 7.082958 8.489091 10.399579 8.895265 43 H 3.312761 6.026893 7.655611 9.764602 9.023515 41 42 43 41 H 0.000000 42 H 6.534055 0.000000 43 H 6.657662 1.781887 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100297 0.0577962 0.0546187 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5040272626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000083 0.000187 -0.000213 Rot= 1.000000 -0.000008 0.000010 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2930 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2869 1379. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780858 A.U. after 9 cycles NFock= 9 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 0.000103393 0.000003807 0.000083674 2 9 -0.000008413 -0.000030235 0.000004924 3 9 0.000016844 -0.000046877 -0.000054879 4 8 -0.000144072 -0.000152137 0.000099085 5 1 0.000114480 0.000010522 -0.000037571 6 7 0.000108586 -0.000099352 -0.000005009 7 7 0.000139293 0.000077083 0.000042254 8 7 -0.000017948 -0.000000201 -0.000097398 9 7 0.000033528 0.000002253 -0.000061353 10 7 -0.000030147 0.000027483 0.000037959 11 6 -0.000189654 -0.000003391 0.000082688 12 6 -0.000011499 0.000004226 -0.000056442 13 6 -0.000055661 0.000003480 0.000013040 14 6 -0.000036164 0.000159660 -0.000026563 15 6 0.000010118 -0.000067202 0.000045488 16 6 0.000033582 0.000063705 -0.000014675 17 6 -0.000011770 -0.000051237 -0.000069592 18 6 0.000006794 0.000060404 0.000016119 19 6 0.000019775 -0.000001502 0.000053988 20 6 -0.000014008 0.000083510 -0.000012118 21 6 0.000022609 -0.000084502 0.000000497 22 6 -0.000059987 0.000033551 -0.000049383 23 6 -0.000111683 0.000008672 -0.000062241 24 6 0.000063544 -0.000044563 0.000064962 25 6 -0.000003391 0.000015668 0.000021446 26 6 0.000008170 -0.000049833 -0.000018234 27 6 -0.000012998 -0.000023052 0.000066326 28 6 -0.000016120 0.000002289 -0.000002978 29 6 -0.000008826 0.000057203 -0.000004423 30 6 0.000009693 -0.000001051 -0.000003561 31 6 0.000059768 -0.000053703 -0.000059233 32 1 -0.000007156 -0.000009640 0.000022238 33 1 0.000008394 0.000032179 0.000001218 34 1 -0.000017227 0.000023362 0.000011184 35 1 -0.000005804 -0.000016055 0.000005840 36 1 -0.000003261 -0.000005933 -0.000007347 37 1 0.000001116 0.000005769 -0.000019373 38 1 -0.000009925 0.000034814 0.000014652 39 1 0.000004388 0.000007911 -0.000021608 40 1 0.000006741 -0.000020199 -0.000011154 41 1 -0.000003332 -0.000000689 0.000016328 42 1 0.000028664 0.000002159 0.000004884 43 1 -0.000020437 0.000041644 -0.000013660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189654 RMS 0.000051637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139715 RMS 0.000029771 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= -3.69D-06 DEPred=-4.65D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.1213D-01 5.0823D-02 Trust test= 7.93D-01 RLast= 1.69D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00792 0.00993 0.01071 0.01084 Eigenvalues --- 0.01176 0.01456 0.01491 0.01597 0.01638 Eigenvalues --- 0.01706 0.01733 0.01760 0.01946 0.01989 Eigenvalues --- 0.02020 0.02021 0.02070 0.02085 0.02093 Eigenvalues --- 0.02114 0.02129 0.02130 0.02158 0.02162 Eigenvalues --- 0.02166 0.02189 0.02239 0.02251 0.02261 Eigenvalues --- 0.02305 0.02406 0.02445 0.02450 0.03283 Eigenvalues --- 0.03693 0.04385 0.05463 0.06829 0.07283 Eigenvalues --- 0.07687 0.08156 0.09454 0.12080 0.13019 Eigenvalues --- 0.15802 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16023 0.16052 Eigenvalues --- 0.16135 0.17351 0.20020 0.21785 0.22047 Eigenvalues --- 0.22658 0.22974 0.23394 0.23542 0.23652 Eigenvalues --- 0.23692 0.24008 0.24444 0.24866 0.24981 Eigenvalues --- 0.24999 0.25003 0.25057 0.25254 0.25762 Eigenvalues --- 0.25830 0.26592 0.27339 0.30836 0.32448 Eigenvalues --- 0.33315 0.34354 0.34814 0.34994 0.35015 Eigenvalues --- 0.35260 0.35354 0.35391 0.35406 0.35535 Eigenvalues --- 0.35626 0.35821 0.35875 0.35945 0.36694 Eigenvalues --- 0.38424 0.40180 0.40574 0.41136 0.41887 Eigenvalues --- 0.42672 0.43129 0.43726 0.44798 0.44823 Eigenvalues --- 0.45691 0.45833 0.46102 0.46154 0.47527 Eigenvalues --- 0.48090 0.48955 0.50380 0.50480 0.51379 Eigenvalues --- 0.52382 0.52986 0.53082 0.54534 0.54927 Eigenvalues --- 0.58480 0.62344 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.95594863D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92979 0.16146 -0.02851 -0.06895 0.00621 Iteration 1 RMS(Cart)= 0.00094891 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38268 0.00000 0.00004 0.00013 0.00017 3.38285 R2 3.20814 -0.00004 0.00004 -0.00001 0.00003 3.20817 R3 2.56193 0.00002 -0.00005 -0.00004 -0.00009 2.56184 R4 2.61167 -0.00004 0.00009 -0.00023 -0.00014 2.61153 R5 1.83168 -0.00011 0.00006 -0.00024 -0.00018 1.83150 R6 2.68218 0.00014 0.00002 0.00047 0.00049 2.68267 R7 2.57936 0.00004 -0.00002 0.00011 0.00009 2.57945 R8 2.50197 -0.00005 0.00002 -0.00019 -0.00017 2.50180 R9 2.57730 -0.00005 0.00006 -0.00014 -0.00008 2.57722 R10 2.50207 -0.00002 0.00001 -0.00006 -0.00005 2.50201 R11 2.55570 0.00001 0.00001 0.00007 0.00008 2.55578 R12 2.73901 0.00002 -0.00004 -0.00003 -0.00007 2.73894 R13 2.54279 -0.00001 0.00001 -0.00008 -0.00007 2.54272 R14 2.54081 0.00007 -0.00008 0.00021 0.00013 2.54093 R15 2.19918 0.00005 -0.00001 0.00005 0.00003 2.19921 R16 2.04363 -0.00003 0.00003 -0.00010 -0.00008 2.04355 R17 2.04043 -0.00003 0.00003 -0.00010 -0.00007 2.04036 R18 2.94652 -0.00000 -0.00001 -0.00006 -0.00006 2.94646 R19 2.05446 0.00001 0.00002 -0.00003 -0.00002 2.05444 R20 2.06430 -0.00004 0.00003 -0.00014 -0.00011 2.06419 R21 2.97257 -0.00000 -0.00019 0.00011 -0.00008 2.97249 R22 2.80627 -0.00005 0.00006 -0.00005 0.00001 2.80627 R23 2.64856 -0.00002 0.00002 -0.00009 -0.00007 2.64849 R24 2.64289 0.00002 -0.00004 0.00019 0.00015 2.64305 R25 2.62707 0.00000 0.00002 -0.00001 0.00001 2.62708 R26 2.04575 -0.00002 0.00002 -0.00006 -0.00004 2.04572 R27 2.64393 0.00005 -0.00002 0.00024 0.00022 2.64415 R28 2.61737 0.00003 -0.00002 -0.00008 -0.00009 2.61727 R29 2.05808 -0.00001 0.00000 -0.00004 -0.00004 2.05804 R30 2.58835 -0.00003 -0.00003 -0.00017 -0.00019 2.58816 R31 2.61514 -0.00002 -0.00007 0.00005 -0.00002 2.61512 R32 2.04847 -0.00001 0.00001 -0.00002 -0.00001 2.04846 R33 2.65638 -0.00001 0.00002 -0.00014 -0.00012 2.65627 R34 2.04226 -0.00002 0.00001 -0.00006 -0.00005 2.04221 R35 2.78892 0.00003 -0.00001 0.00013 0.00012 2.78903 R36 2.65561 0.00002 -0.00002 0.00007 0.00005 2.65566 R37 2.65686 0.00001 0.00001 0.00006 0.00007 2.65693 R38 2.62438 0.00001 -0.00001 -0.00001 -0.00003 2.62435 R39 2.04863 -0.00004 0.00003 -0.00012 -0.00009 2.04854 R40 2.65519 0.00000 0.00000 0.00004 0.00004 2.65523 R41 2.04858 -0.00002 0.00002 -0.00007 -0.00005 2.04852 R42 2.65638 0.00002 -0.00001 0.00006 0.00005 2.65643 R43 2.70782 -0.00004 0.00001 -0.00013 -0.00011 2.70771 R44 2.62292 -0.00001 -0.00000 -0.00007 -0.00008 2.62284 R45 2.04889 -0.00002 0.00002 -0.00006 -0.00004 2.04884 R46 2.04706 -0.00001 0.00001 -0.00006 -0.00005 2.04701 A1 1.55044 0.00002 -0.00006 0.00006 0.00000 1.55044 A2 1.90723 0.00003 -0.00011 0.00027 0.00017 1.90739 A3 1.78934 -0.00009 0.00019 -0.00050 -0.00032 1.78902 A4 1.78540 -0.00008 0.00021 -0.00058 -0.00036 1.78504 A5 1.91127 0.00005 -0.00012 0.00028 0.00016 1.91143 A6 2.11227 -0.00003 0.00006 -0.00023 -0.00017 2.11210 A7 2.25935 -0.00002 0.00007 -0.00005 0.00002 2.25937 A8 1.96422 0.00001 -0.00005 0.00012 0.00007 1.96430 A9 2.01109 0.00010 -0.00024 0.00067 0.00042 2.01152 A10 2.15044 -0.00005 0.00011 -0.00031 -0.00020 2.15024 A11 2.12163 -0.00005 0.00013 -0.00036 -0.00024 2.12140 A12 1.92766 0.00003 -0.00004 0.00013 0.00010 1.92776 A13 2.21391 0.00000 0.00001 0.00002 0.00003 2.21394 A14 2.14161 -0.00003 0.00003 -0.00015 -0.00013 2.14149 A15 1.96802 0.00004 -0.00001 0.00005 0.00004 1.96806 A16 1.87616 -0.00002 0.00004 0.00002 0.00006 1.87622 A17 1.90486 -0.00000 0.00000 0.00004 0.00004 1.90490 A18 1.91719 0.00001 -0.00004 0.00016 0.00012 1.91730 A19 1.88315 -0.00001 -0.00006 -0.00002 -0.00007 1.88307 A20 1.91427 -0.00001 0.00007 -0.00026 -0.00019 1.91408 A21 1.83121 0.00004 0.00003 0.00000 0.00003 1.83124 A22 1.95105 0.00003 0.00006 0.00027 0.00033 1.95138 A23 1.95549 -0.00006 -0.00018 0.00002 -0.00017 1.95532 A24 1.93485 -0.00005 0.00006 -0.00003 0.00002 1.93487 A25 1.92907 -0.00001 0.00009 -0.00025 -0.00016 1.92891 A26 1.86367 0.00004 -0.00005 -0.00001 -0.00005 1.86362 A27 2.09721 0.00006 0.00014 0.00015 0.00030 2.09751 A28 2.12599 -0.00003 -0.00014 -0.00008 -0.00021 2.12578 A29 2.05884 -0.00003 -0.00001 -0.00008 -0.00009 2.05875 A30 2.07615 0.00004 -0.00005 0.00024 0.00019 2.07634 A31 2.13422 -0.00002 0.00007 -0.00011 -0.00005 2.13417 A32 2.07148 -0.00002 -0.00003 -0.00010 -0.00012 2.07135 A33 2.06359 -0.00001 0.00001 -0.00007 -0.00006 2.06353 A34 2.08774 0.00005 -0.00005 0.00025 0.00020 2.08793 A35 2.13072 -0.00004 0.00005 -0.00021 -0.00016 2.13056 A36 2.06612 0.00000 -0.00002 -0.00011 -0.00012 2.06600 A37 2.06897 -0.00002 0.00003 -0.00003 0.00000 2.06897 A38 2.14677 0.00001 -0.00001 0.00013 0.00012 2.14689 A39 2.09012 -0.00000 -0.00002 0.00029 0.00027 2.09039 A40 2.05088 -0.00004 -0.00009 0.00005 -0.00004 2.05084 A41 2.09031 0.00002 0.00005 0.00010 0.00015 2.09046 A42 2.14126 0.00002 0.00005 -0.00017 -0.00013 2.14113 A43 2.23797 -0.00000 -0.00022 0.00042 0.00020 2.23817 A44 2.03617 -0.00000 0.00009 -0.00023 -0.00014 2.03603 A45 2.00905 0.00001 0.00013 -0.00019 -0.00006 2.00899 A46 1.96110 -0.00002 0.00006 -0.00014 -0.00008 1.96103 A47 2.19319 0.00000 -0.00012 0.00022 0.00010 2.19329 A48 2.12789 0.00002 0.00005 -0.00010 -0.00005 2.12783 A49 1.95194 0.00001 0.00001 0.00003 0.00004 1.95197 A50 2.09901 -0.00002 0.00005 -0.00009 -0.00004 2.09897 A51 2.23220 0.00001 -0.00005 0.00007 0.00002 2.23222 A52 1.99702 -0.00003 0.00004 -0.00007 -0.00003 1.99698 A53 2.09793 0.00002 -0.00003 0.00007 0.00004 2.09798 A54 2.18820 0.00000 -0.00002 -0.00000 -0.00002 2.18819 A55 2.12254 0.00000 0.00002 -0.00004 -0.00002 2.12252 A56 2.08378 -0.00000 -0.00001 0.00002 0.00001 2.08379 A57 2.07686 0.00000 -0.00001 0.00002 0.00001 2.07688 A58 2.10703 -0.00000 0.00001 -0.00000 0.00000 2.10703 A59 2.10723 0.00001 -0.00002 0.00008 0.00007 2.10730 A60 2.06891 -0.00001 0.00001 -0.00008 -0.00007 2.06884 A61 2.09110 -0.00002 0.00002 -0.00009 -0.00006 2.09104 A62 2.09867 0.00000 0.00001 -0.00003 -0.00002 2.09865 A63 2.09341 0.00002 -0.00003 0.00012 0.00009 2.09350 A64 2.09314 0.00002 -0.00004 0.00014 0.00010 2.09323 A65 2.09418 -0.00002 0.00001 -0.00007 -0.00007 2.09411 A66 2.09588 -0.00001 0.00003 -0.00006 -0.00003 2.09585 A67 2.09094 -0.00001 0.00003 -0.00009 -0.00006 2.09088 A68 2.09281 0.00002 -0.00004 0.00013 0.00009 2.09289 A69 2.09944 -0.00000 0.00001 -0.00003 -0.00002 2.09941 A70 2.10729 0.00001 -0.00001 0.00003 0.00002 2.10731 A71 2.07935 0.00001 -0.00003 0.00007 0.00004 2.07939 A72 2.09654 -0.00001 0.00004 -0.00010 -0.00006 2.09648 A73 3.14106 0.00003 0.00062 -0.00008 0.00054 3.14160 A74 3.14196 -0.00003 -0.00011 -0.00124 -0.00135 3.14062 D1 -0.00767 0.00006 0.00076 0.00110 0.00186 -0.00580 D2 3.08618 0.00004 0.00060 0.00068 0.00128 3.08746 D3 0.00219 -0.00007 -0.00076 -0.00126 -0.00201 0.00018 D4 3.13612 -0.00002 -0.00026 -0.00027 -0.00053 3.13559 D5 -2.91487 0.00002 0.00005 0.00201 0.00207 -2.91281 D6 -0.81661 0.00001 0.00017 0.00212 0.00229 -0.81432 D7 1.27462 0.00004 0.00003 0.00231 0.00233 1.27695 D8 0.00132 0.00007 0.00035 0.00129 0.00164 0.00296 D9 3.13670 -0.00000 -0.00010 0.00005 -0.00006 3.13664 D10 -0.00375 -0.00003 -0.00011 -0.00061 -0.00073 -0.00448 D11 3.13699 -0.00002 -0.00020 -0.00011 -0.00031 3.13668 D12 -0.00383 0.00005 0.00033 0.00090 0.00123 -0.00260 D13 -3.12156 0.00004 0.00026 0.00072 0.00098 -3.12058 D14 0.00155 -0.00008 -0.00043 -0.00138 -0.00180 -0.00025 D15 -3.13393 -0.00000 0.00002 -0.00016 -0.00014 -3.13407 D16 0.00502 -0.00001 -0.00014 -0.00018 -0.00031 0.00471 D17 -3.13576 -0.00002 -0.00006 -0.00065 -0.00071 -3.13648 D18 3.12013 0.00000 -0.00006 0.00002 -0.00004 3.12009 D19 -0.02066 -0.00001 0.00001 -0.00045 -0.00044 -0.02110 D20 1.79288 0.00001 0.00001 -0.00001 0.00000 1.79288 D21 -0.32275 -0.00001 0.00004 -0.00025 -0.00021 -0.32296 D22 -2.39782 0.00001 -0.00006 0.00003 -0.00004 -2.39786 D23 -1.31958 -0.00000 -0.00007 -0.00024 -0.00031 -1.31989 D24 2.84797 -0.00002 -0.00004 -0.00048 -0.00052 2.84746 D25 0.77291 -0.00000 -0.00014 -0.00020 -0.00034 0.77257 D26 0.01124 -0.00004 -0.00055 -0.00063 -0.00118 0.01007 D27 -3.08465 -0.00002 -0.00039 -0.00023 -0.00062 -3.08527 D28 -0.00977 -0.00001 -0.00003 -0.00035 -0.00039 -0.01015 D29 3.14024 0.00001 0.00019 0.00003 0.00022 3.14046 D30 1.12791 0.00003 -0.00045 0.00044 -0.00001 1.12790 D31 -0.98107 -0.00001 -0.00057 0.00014 -0.00043 -0.98150 D32 -3.04409 -0.00002 -0.00060 0.00033 -0.00028 -3.04437 D33 -3.06314 0.00003 -0.00044 0.00061 0.00017 -3.06297 D34 1.11106 -0.00001 -0.00055 0.00030 -0.00025 1.11081 D35 -0.95196 -0.00002 -0.00059 0.00049 -0.00010 -0.95205 D36 -0.97706 0.00002 -0.00041 0.00037 -0.00004 -0.97709 D37 -3.08604 -0.00002 -0.00053 0.00007 -0.00046 -3.08650 D38 1.13413 -0.00003 -0.00056 0.00026 -0.00030 1.13383 D39 -0.04108 -0.00000 -0.00033 0.00037 0.00005 -0.04103 D40 -3.13022 0.00001 -0.00023 0.00037 0.00014 -3.13008 D41 1.99540 0.00004 -0.00022 0.00052 0.00030 1.99571 D42 -1.09373 0.00005 -0.00012 0.00052 0.00040 -1.09334 D43 -2.18546 0.00002 -0.00010 0.00019 0.00009 -2.18537 D44 1.00859 0.00003 -0.00001 0.00019 0.00018 1.00877 D45 0.12515 -0.00000 -0.00032 0.00089 0.00057 0.12571 D46 -3.01513 -0.00000 -0.00027 0.00077 0.00051 -3.01462 D47 -1.91041 -0.00001 -0.00030 0.00103 0.00074 -1.90968 D48 1.23250 -0.00001 -0.00024 0.00092 0.00068 1.23317 D49 2.26675 0.00003 -0.00039 0.00122 0.00084 2.26759 D50 -0.87352 0.00003 -0.00034 0.00111 0.00078 -0.87274 D51 -3.11032 -0.00000 0.00007 -0.00026 -0.00020 -3.11052 D52 -0.02495 0.00001 -0.00024 0.00036 0.00013 -0.02482 D53 -0.01919 -0.00001 -0.00003 -0.00026 -0.00029 -0.01949 D54 3.06618 0.00000 -0.00033 0.00037 0.00003 3.06621 D55 0.05081 0.00004 -0.00031 0.00122 0.00091 0.05172 D56 -3.13222 0.00001 -0.00013 0.00054 0.00042 -3.13180 D57 -3.03944 0.00005 -0.00022 0.00121 0.00099 -3.03845 D58 0.06072 0.00002 -0.00004 0.00053 0.00050 0.06122 D59 -3.13929 0.00001 -0.00011 0.00048 0.00037 -3.13892 D60 -0.04932 -0.00000 0.00011 -0.00029 -0.00018 -0.04949 D61 0.05648 -0.00000 0.00018 -0.00012 0.00006 0.05654 D62 -3.13673 -0.00002 0.00040 -0.00089 -0.00049 -3.13722 D63 -3.11626 -0.00000 0.00011 -0.00022 -0.00011 -3.11637 D64 0.07895 -0.00001 0.00004 -0.00008 -0.00004 0.07891 D65 0.07764 0.00001 -0.00012 0.00057 0.00046 0.07810 D66 -3.01033 0.00001 -0.00018 0.00071 0.00053 -3.00980 D67 -0.03613 -0.00001 0.00005 -0.00031 -0.00027 -0.03639 D68 3.04930 -0.00001 0.00012 -0.00046 -0.00035 3.04895 D69 3.06659 -0.00004 0.00021 -0.00093 -0.00072 3.06587 D70 -0.03266 -0.00001 0.00003 -0.00025 -0.00021 -0.03288 D71 0.06609 0.00002 -0.00005 0.00071 0.00065 0.06674 D72 -3.12753 -0.00000 -0.00023 0.00025 0.00002 -3.12751 D73 -3.07681 0.00002 -0.00010 0.00082 0.00071 -3.07609 D74 0.01276 -0.00001 -0.00028 0.00036 0.00008 0.01284 D75 0.00372 0.00006 0.00063 0.00122 0.00185 0.00557 D76 3.13640 0.00004 0.00040 0.00081 0.00121 3.13760 D77 -3.12949 0.00000 0.00009 0.00014 0.00023 -3.12926 D78 0.00319 -0.00001 -0.00015 -0.00026 -0.00041 0.00278 D79 -3.08495 -0.00002 -0.00022 -0.00068 -0.00089 -3.08584 D80 0.05663 -0.00002 -0.00019 -0.00068 -0.00087 0.05576 D81 0.06604 0.00000 0.00003 -0.00025 -0.00022 0.06582 D82 -3.07557 0.00000 0.00006 -0.00026 -0.00019 -3.07576 D83 -3.13928 -0.00000 0.00001 0.00000 0.00001 -3.13927 D84 0.00716 -0.00000 0.00001 -0.00006 -0.00005 0.00711 D85 0.00233 -0.00000 -0.00002 0.00001 -0.00001 0.00232 D86 -3.13442 -0.00000 -0.00001 -0.00006 -0.00007 -3.13449 D87 3.13950 -0.00000 -0.00001 -0.00001 -0.00002 3.13947 D88 -0.00102 -0.00000 -0.00003 0.00003 -0.00000 -0.00102 D89 -0.00211 -0.00000 0.00001 -0.00002 -0.00000 -0.00212 D90 3.14056 0.00000 -0.00000 0.00002 0.00002 3.14058 D91 -0.00084 0.00000 0.00001 -0.00001 0.00000 -0.00084 D92 -3.14079 0.00000 0.00001 -0.00002 -0.00001 -3.14080 D93 3.13601 0.00000 0.00000 0.00005 0.00006 3.13607 D94 -0.00394 0.00000 0.00000 0.00005 0.00005 -0.00389 D95 -0.00089 0.00000 0.00001 0.00001 0.00002 -0.00087 D96 3.14126 0.00000 -0.00000 0.00004 0.00004 3.14130 D97 3.13906 0.00000 0.00001 0.00002 0.00003 3.13910 D98 -0.00197 0.00000 0.00000 0.00005 0.00005 -0.00192 D99 0.00111 -0.00000 -0.00001 -0.00002 -0.00003 0.00107 D100 -3.14109 0.00000 -0.00000 0.00001 0.00001 -3.14108 D101 -3.14104 -0.00000 -0.00001 -0.00005 -0.00005 -3.14110 D102 -0.00005 -0.00000 0.00000 -0.00001 -0.00001 -0.00006 D103 0.00041 0.00000 0.00000 0.00002 0.00002 0.00044 D104 3.14092 0.00000 0.00002 -0.00002 0.00000 3.14092 D105 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D106 -0.00007 -0.00000 0.00001 -0.00005 -0.00004 -0.00011 Item Value Threshold Converged? Maximum Force 0.000140 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.005549 0.000006 NO RMS Displacement 0.000949 0.000004 NO Predicted change in Energy=-9.779156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177102 5.329708 7.730727 2 9 0 -0.349982 7.448954 1.375831 3 9 0 2.909956 10.176512 4.809921 4 8 0 2.676861 5.921703 5.013711 5 1 0 1.727629 5.729893 4.975028 6 7 0 5.248737 6.052742 1.655098 7 7 0 4.963098 8.131822 2.523402 8 7 0 4.758679 7.179577 3.478079 9 7 0 1.858283 7.716278 8.755542 10 7 0 -0.059847 9.160703 15.994977 11 6 0 5.252086 7.403180 1.456366 12 6 0 4.930908 5.952376 2.936353 13 6 0 4.384512 7.545409 4.829701 14 6 0 2.867904 7.324637 5.116503 15 6 0 1.981893 8.112280 4.082650 16 6 0 1.173494 7.416510 3.173446 17 6 0 0.429260 8.136827 2.246145 18 6 0 0.416581 9.535892 2.229260 19 6 0 1.245391 10.212260 3.108936 20 6 0 2.017040 9.507686 3.994331 21 6 0 2.512880 7.837925 6.464007 22 6 0 2.175394 7.114645 7.594515 23 6 0 1.754734 5.488846 9.367321 24 6 0 1.629776 6.836604 9.746459 25 6 0 1.269500 7.314814 11.095449 26 6 0 1.089091 6.425416 12.168453 27 6 0 0.747451 6.895381 13.429815 28 6 0 0.580434 8.274634 13.639683 29 6 0 0.760512 9.173212 12.573765 30 6 0 1.101662 8.693055 11.316998 31 6 0 0.227607 8.763619 14.939485 32 1 0 5.479901 7.860893 0.503460 33 1 0 4.815171 5.042125 3.505407 34 1 0 1.146420 6.335022 3.133955 35 1 0 -0.279939 10.041972 1.562321 36 1 0 2.513736 8.914568 6.590058 37 1 0 1.609972 4.610675 9.980307 38 1 0 1.217829 5.357873 12.030916 39 1 0 0.610917 6.202406 14.252170 40 1 0 0.632029 10.237453 12.736166 41 1 0 1.241088 9.380788 10.491786 42 1 0 4.637333 8.593888 4.966456 43 1 0 4.951919 6.935239 5.536035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.159753 0.000000 3 F 5.706109 5.464407 0.000000 4 O 2.825313 4.972770 4.266059 0.000000 5 H 2.820647 4.497317 4.604083 0.969189 0.000000 6 N 6.846239 5.776941 5.694584 4.232257 4.850192 7 N 6.536807 5.478325 3.691114 4.038953 4.716778 8 N 5.307689 5.530861 3.764731 2.876522 3.678274 9 N 2.616794 7.707661 4.767252 4.229878 4.272597 10 N 9.379675 14.721878 11.617102 11.771529 11.679247 11 C 7.288513 5.602834 4.941991 4.634789 5.253824 12 C 5.563918 5.706381 5.043593 3.065467 3.803510 13 C 4.265904 5.861225 3.016191 2.363547 3.221218 14 C 3.360225 4.935876 2.868615 1.419608 1.965566 15 C 4.592306 3.633802 2.377241 2.479613 2.556709 16 C 5.111828 2.356576 3.648419 2.807336 2.529317 17 C 6.404335 1.355667 4.109394 4.197369 3.863405 18 C 7.145456 2.381442 3.645151 5.091600 4.872752 19 C 6.787367 3.631078 2.380211 4.907764 4.879187 20 C 5.607296 4.086283 1.381961 3.785997 3.913725 21 C 2.829926 5.851224 2.891826 2.408767 2.697681 22 C 1.790128 6.720217 4.203400 2.887062 2.996623 23 C 1.697693 8.493278 6.639175 4.471197 4.398986 24 C 2.575553 8.623331 6.096167 4.932781 4.899075 25 C 4.010703 9.854526 7.098469 6.396011 6.338881 26 C 4.698697 10.936144 8.457792 7.346092 7.255125 27 C 6.080694 12.116490 9.473373 8.689158 8.590840 28 C 6.792473 12.326779 9.327834 9.183609 9.103186 29 C 6.343049 11.384199 8.118127 8.449800 8.398367 30 C 5.032893 10.123333 6.914667 7.063503 7.027998 31 C 8.219396 13.639453 10.573520 10.611142 10.523496 32 H 8.339589 5.909167 5.523795 5.653304 6.214147 33 H 4.989533 6.083315 5.629701 2.760617 3.487939 34 H 4.816977 2.563409 4.547083 2.458976 2.023248 35 H 8.141972 2.600659 4.554167 6.134441 5.854137 36 H 3.776992 6.126750 2.217742 3.386550 3.656289 37 H 2.428839 9.270074 7.707230 5.246344 5.130236 38 H 4.405976 10.970939 8.844509 7.189426 7.084056 39 H 6.763413 12.972175 10.499293 9.470800 9.356051 40 H 7.178275 11.738709 8.247304 9.079832 9.041776 41 H 4.991074 9.453260 5.975105 6.635964 6.633278 42 H 4.934450 6.251141 2.347985 3.314552 4.082758 43 H 3.885101 6.758798 3.899064 2.544792 3.487640 6 7 8 9 10 6 N 0.000000 7 N 2.271148 0.000000 8 N 2.198448 1.363806 0.000000 9 N 8.042316 6.975107 6.045822 0.000000 10 N 15.603609 14.414295 13.557868 7.627254 0.000000 11 C 1.364987 1.324009 2.093030 8.055675 15.578085 12 C 1.323897 2.218456 1.352461 6.812881 14.343245 13 C 3.612900 2.449011 1.449385 4.671537 12.125382 14 C 4.389466 3.430096 2.506094 3.796751 11.414204 15 C 4.561466 3.364404 2.990983 4.691270 12.131423 16 C 4.557724 3.910924 3.605896 5.631927 12.998270 17 C 5.283948 4.542311 4.601941 6.677666 13.795576 18 C 5.984290 4.767468 5.095643 6.926893 13.779068 19 C 5.953320 4.300281 4.655816 6.204008 12.994594 20 C 5.277548 3.568738 3.633620 5.089546 12.183980 21 C 5.813553 4.649549 3.793785 2.386300 9.960324 22 C 6.771244 5.875553 4.860311 1.345550 8.930309 23 C 8.485542 8.007381 6.823887 2.312240 7.791089 24 C 8.898395 8.059849 7.014289 1.344604 6.877517 25 C 10.322179 9.369640 8.379557 2.446018 5.401837 26 C 11.312478 10.533126 9.463468 3.729067 4.841915 27 C 12.633905 11.757989 10.733488 4.874079 3.516173 28 C 13.052207 11.949888 11.041515 5.079319 2.596631 29 C 12.210601 10.943309 10.133677 4.231617 3.518215 30 C 10.840747 9.620447 8.781403 2.843875 4.842653 31 C 14.458062 13.303502 12.425926 6.480523 1.163773 32 H 2.156181 2.102535 3.135715 9.012984 16.503497 33 H 2.152433 3.245372 2.138373 6.592283 14.025614 34 H 4.369863 4.262428 3.725601 5.832397 13.222913 35 H 6.818271 5.662313 6.103368 7.856416 14.461212 36 H 6.326462 4.811420 4.211221 2.560242 9.753789 37 H 9.199417 8.902099 7.667632 3.347608 7.724462 38 H 11.152967 10.588421 9.434365 4.086604 5.639836 39 H 13.424530 12.658125 11.586191 5.836150 3.498403 40 H 12.712823 11.291253 10.587352 4.868818 3.501133 41 H 10.257885 8.883041 8.149286 2.483156 5.659150 42 H 4.218570 2.507616 2.056761 4.780219 12.000544 43 H 3.991062 3.241587 2.081399 4.532751 11.809317 11 12 13 14 15 11 C 0.000000 12 C 2.097224 0.000000 13 C 3.486016 2.533983 0.000000 14 C 4.368879 3.300325 1.559197 0.000000 15 C 4.253746 3.830910 2.579148 1.572975 0.000000 16 C 4.425320 4.039562 3.615306 2.579717 1.401520 17 C 4.941826 5.051045 4.761151 3.852998 2.405000 18 C 5.341155 5.806954 5.144783 4.385750 2.812815 19 C 5.164835 5.635551 4.463990 3.873143 2.429088 20 C 4.619062 4.717009 3.186424 2.597873 1.398640 21 C 5.724397 4.674024 2.501905 1.485016 2.455215 22 C 6.872129 5.535540 3.565102 2.581513 3.655942 23 C 8.858858 7.187510 5.633399 4.762219 5.904385 24 C 9.064645 7.619506 5.680271 4.817429 5.816362 25 C 10.429800 9.046159 7.001147 6.188924 7.093857 26 C 11.534095 10.010744 8.122281 7.328217 8.307997 27 C 12.802854 11.335930 9.360165 8.590211 9.506533 28 C 13.077346 11.784768 9.623853 8.875787 9.660606 29 C 12.120388 10.983883 8.703657 7.966748 8.643864 30 C 10.775986 9.612994 7.360653 6.590775 7.310807 31 C 14.453051 13.194670 10.998710 10.272916 11.016925 32 H 1.081402 3.140509 4.473898 5.328252 5.010973 33 H 3.156588 1.079710 2.864551 3.405487 4.217407 34 H 4.561990 3.808912 3.850432 2.805947 2.180982 35 H 6.130069 6.765034 6.218175 5.470378 3.897647 36 H 6.011460 5.288371 2.910886 2.196516 2.685818 37 H 9.680943 7.902283 6.545187 5.710041 6.868910 38 H 11.501288 9.841314 8.165212 7.375636 8.446626 39 H 13.664367 12.114972 10.238486 9.477014 10.437736 40 H 12.514469 11.527298 9.156441 8.458303 9.012316 41 H 10.081560 9.080383 6.731191 5.980631 6.575327 42 H 3.757185 3.344412 1.087165 2.182748 2.839792 43 H 4.117374 2.779353 1.092320 2.161193 3.509815 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440529 1.399224 0.000000 19 C 2.797418 2.391213 1.385002 0.000000 20 C 2.399675 2.730650 2.382800 1.369595 0.000000 21 C 3.577617 4.713935 5.021020 4.301220 3.022128 22 C 4.543213 5.718295 6.143437 5.529967 4.325858 23 C 6.512897 7.712317 8.313913 7.857319 6.714827 24 C 6.614302 7.706266 8.078754 7.456508 6.353867 25 C 7.923238 8.927031 9.179867 8.495891 7.469497 26 C 9.049837 10.090416 10.436229 9.820359 8.785086 27 C 10.278433 11.256860 11.512349 10.852196 9.872403 28 C 10.518090 11.395374 11.481087 10.728149 9.829398 29 C 9.571967 10.384775 10.356573 9.534029 8.677409 30 C 8.243311 9.112732 9.152415 8.348708 7.424486 31 C 11.880619 12.710406 12.735067 11.962288 11.115400 32 H 5.086397 5.349959 5.605463 5.499864 5.185510 33 H 4.360013 5.513541 6.416392 6.295301 5.292430 34 H 1.082547 2.132845 3.405393 3.878581 3.400591 35 H 3.406059 2.144797 1.089066 2.178910 3.387661 36 H 3.964047 4.880523 4.878592 3.925674 2.708560 37 H 7.375405 8.581672 9.260706 8.872791 7.744568 38 H 9.093665 10.202263 10.685050 10.157143 9.079999 39 H 11.159242 12.162221 12.477991 11.859728 10.868548 40 H 9.984815 10.700200 10.532506 9.646782 8.880906 41 H 7.577669 8.378371 8.305011 7.429525 6.544855 42 H 4.074222 5.031588 5.118042 4.192228 2.940406 43 H 4.482180 5.720282 6.186068 5.510718 4.196170 21 22 23 24 25 21 C 0.000000 22 C 1.383864 0.000000 23 C 3.810800 2.441930 0.000000 24 C 3.543587 2.237380 1.405636 0.000000 25 C 4.823888 3.621774 2.560476 1.475892 0.000000 26 C 6.046739 4.751420 3.027636 2.515446 1.405316 27 C 7.247593 6.011474 4.415520 3.788015 2.428523 28 C 7.444150 6.358736 5.233800 4.280916 2.805208 29 C 6.494838 5.570684 4.984407 3.769485 2.428607 30 C 5.125847 4.183439 3.807191 2.488355 1.405988 31 C 8.826840 7.775704 6.641180 5.713754 4.238065 32 H 6.658217 7.858734 9.903106 10.065071 11.411218 33 H 4.676575 5.290044 6.627810 7.233092 8.680186 34 H 3.900664 4.643619 6.319882 6.649092 8.022501 35 H 6.056747 7.140397 9.262229 8.994527 10.035870 36 H 1.083997 2.088811 4.474913 3.881003 4.940231 37 H 4.857444 3.504508 1.080691 2.238267 2.944797 38 H 6.230433 4.866707 2.720323 2.752288 2.169651 39 H 8.182168 6.899575 5.067468 4.662801 3.411169 40 H 6.973902 6.210514 5.929491 4.636769 3.411766 41 H 4.496763 3.795064 4.083561 2.679452 2.152548 42 H 2.706924 3.893070 6.108869 5.914547 7.109351 43 H 2.761319 3.461014 5.195460 5.364143 6.679174 26 27 28 29 30 26 C 0.000000 27 C 1.388747 0.000000 28 C 2.417199 1.405089 0.000000 29 C 2.796895 2.433414 1.405721 0.000000 30 C 2.422254 2.796621 2.416944 1.387947 0.000000 31 C 3.726656 2.457571 1.432858 2.459347 3.727112 32 H 12.546388 13.799236 14.026271 13.026398 11.695900 33 H 9.531292 10.884611 11.449264 10.758311 9.388311 34 H 9.035132 10.318813 10.698259 9.864799 8.516133 35 H 11.289099 12.320469 12.236274 11.094556 9.943950 36 H 6.272477 7.347050 7.337872 6.240628 4.938318 37 H 2.890084 4.226456 5.279732 5.316423 4.325616 38 H 1.084038 2.131222 3.391444 3.880804 3.412713 39 H 2.149480 1.084032 2.161064 3.415423 3.880644 40 H 3.881086 3.415248 2.161404 1.084201 2.149363 41 H 3.401255 3.879811 3.401366 2.146783 1.083232 42 H 8.316312 9.468080 9.580459 8.557833 7.269125 43 H 7.692225 8.943763 9.304459 8.491529 7.164770 31 32 33 34 35 31 C 0.000000 32 H 15.388318 0.000000 33 H 12.869864 4.171211 0.000000 34 H 12.087714 5.294037 3.907594 0.000000 35 H 13.447688 6.249323 7.398256 4.271535 0.000000 36 H 8.658066 6.852375 5.459624 4.524186 5.861212 37 H 6.614479 10.740153 7.237664 7.075365 10.194766 38 H 4.586875 12.542432 9.258772 8.950745 11.566139 39 H 2.679392 14.679394 11.598056 11.131894 13.287896 40 H 2.681485 13.371200 11.388460 10.377669 11.212703 41 H 4.603267 10.956471 8.967026 7.963876 9.082182 42 H 10.905769 4.600601 3.844647 4.543897 6.153425 43 H 10.681151 5.144162 2.779574 4.540051 7.267360 36 37 38 39 40 36 H 0.000000 37 H 5.552844 0.000000 38 H 6.628151 2.217448 0.000000 39 H 8.347724 4.666962 2.452661 0.000000 40 H 6.562430 6.341275 4.964962 4.310490 0.000000 41 H 4.130432 4.811618 4.307355 4.963841 2.478320 42 H 2.692320 7.083050 8.489487 10.399793 8.894502 43 H 3.312619 6.026920 7.656043 9.764853 9.022636 41 42 43 41 H 0.000000 42 H 6.533220 0.000000 43 H 6.656609 1.781712 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099264 0.0578011 0.0546182 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4633354546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.001588 -0.000755 0.000487 Rot= 1.000000 0.000014 0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2927 229. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780912 A.U. after 8 cycles NFock= 8 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 -0.000076574 0.000033932 -0.000008688 2 9 -0.000009872 -0.000018937 -0.000024388 3 9 0.000003794 -0.000006451 -0.000011284 4 8 -0.000014510 -0.000001354 0.000063120 5 1 0.000033546 0.000015998 0.000012234 6 7 -0.000064566 0.000030282 -0.000049756 7 7 -0.000075918 -0.000079606 -0.000052758 8 7 0.000041085 -0.000019759 0.000033981 9 7 -0.000006237 0.000000844 0.000001409 10 7 0.000026093 -0.000000854 0.000022816 11 6 0.000120476 0.000068405 -0.000063911 12 6 -0.000007254 0.000016460 0.000083716 13 6 -0.000028465 -0.000029133 0.000030156 14 6 -0.000064038 0.000045105 -0.000024851 15 6 0.000042374 -0.000037824 0.000053746 16 6 0.000020783 0.000036710 0.000002336 17 6 -0.000012318 0.000033253 -0.000003713 18 6 0.000001807 -0.000052786 0.000003490 19 6 0.000001493 0.000072737 0.000024976 20 6 0.000004908 -0.000026765 -0.000034851 21 6 0.000020654 -0.000063941 -0.000014507 22 6 0.000040255 -0.000028008 -0.000004173 23 6 0.000071099 -0.000003708 -0.000050859 24 6 -0.000046879 0.000020984 0.000037891 25 6 -0.000004911 0.000018435 -0.000002506 26 6 0.000006832 -0.000011503 -0.000039288 27 6 -0.000006726 0.000024801 0.000035586 28 6 0.000027647 -0.000027288 0.000001448 29 6 -0.000003701 0.000020177 0.000026239 30 6 0.000014059 -0.000045933 -0.000025624 31 6 -0.000051155 0.000009320 -0.000023292 32 1 0.000001406 -0.000000164 -0.000014287 33 1 -0.000001312 0.000007319 0.000016003 34 1 -0.000015147 -0.000000814 0.000005915 35 1 -0.000009321 -0.000006193 -0.000004432 36 1 -0.000005813 0.000000571 0.000002592 37 1 0.000006380 -0.000009137 -0.000004647 38 1 -0.000002241 0.000003605 0.000000568 39 1 0.000001755 0.000003954 -0.000002880 40 1 0.000003201 -0.000008064 0.000000717 41 1 0.000000195 0.000003654 -0.000003311 42 1 0.000016093 0.000003767 -0.000004776 43 1 0.000001021 0.000007908 0.000009840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120476 RMS 0.000032253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114229 RMS 0.000024444 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.41D-07 DEPred=-9.78D-07 R= 5.53D-01 Trust test= 5.53D-01 RLast= 7.52D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00772 0.00936 0.01074 0.01084 Eigenvalues --- 0.01200 0.01450 0.01497 0.01597 0.01669 Eigenvalues --- 0.01718 0.01733 0.01762 0.01950 0.01993 Eigenvalues --- 0.02020 0.02021 0.02052 0.02085 0.02093 Eigenvalues --- 0.02108 0.02129 0.02129 0.02155 0.02162 Eigenvalues --- 0.02166 0.02177 0.02238 0.02253 0.02300 Eigenvalues --- 0.02329 0.02411 0.02444 0.02450 0.03299 Eigenvalues --- 0.04364 0.05190 0.05450 0.06881 0.06918 Eigenvalues --- 0.07605 0.08184 0.09448 0.11971 0.13078 Eigenvalues --- 0.15825 0.15914 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16071 Eigenvalues --- 0.16178 0.17328 0.20028 0.21405 0.22037 Eigenvalues --- 0.22528 0.22947 0.23259 0.23548 0.23569 Eigenvalues --- 0.23685 0.23983 0.24564 0.24861 0.24934 Eigenvalues --- 0.24996 0.24999 0.25057 0.25519 0.25779 Eigenvalues --- 0.25871 0.26548 0.27300 0.32100 0.33252 Eigenvalues --- 0.34266 0.34442 0.34814 0.34998 0.35144 Eigenvalues --- 0.35321 0.35382 0.35397 0.35497 0.35566 Eigenvalues --- 0.35646 0.35872 0.35914 0.36422 0.36970 Eigenvalues --- 0.38972 0.39812 0.40575 0.41162 0.41885 Eigenvalues --- 0.42729 0.43181 0.43725 0.44777 0.44941 Eigenvalues --- 0.45584 0.45806 0.46081 0.46161 0.47804 Eigenvalues --- 0.48158 0.48808 0.50466 0.50606 0.51314 Eigenvalues --- 0.52379 0.52715 0.53077 0.54602 0.54942 Eigenvalues --- 0.58900 0.64270 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.58653988D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83110 0.20211 0.00895 -0.00673 -0.03121 RFO-DIIS coefs: -0.00422 Iteration 1 RMS(Cart)= 0.00140645 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38285 -0.00005 0.00004 -0.00011 -0.00007 3.38278 R2 3.20817 -0.00005 0.00006 -0.00017 -0.00011 3.20807 R3 2.56184 0.00003 -0.00004 0.00007 0.00002 2.56186 R4 2.61153 -0.00001 0.00006 -0.00003 0.00003 2.61155 R5 1.83150 -0.00004 0.00007 -0.00016 -0.00009 1.83141 R6 2.68267 -0.00002 -0.00002 0.00011 0.00009 2.68276 R7 2.57945 0.00001 -0.00002 0.00006 0.00003 2.57948 R8 2.50180 0.00009 0.00001 0.00003 0.00004 2.50184 R9 2.57722 0.00005 0.00004 -0.00002 0.00002 2.57724 R10 2.50201 0.00000 0.00001 -0.00002 -0.00001 2.50200 R11 2.55578 -0.00005 0.00001 -0.00005 -0.00004 2.55574 R12 2.73894 0.00004 -0.00004 0.00008 0.00004 2.73898 R13 2.54272 0.00001 0.00001 0.00001 0.00002 2.54274 R14 2.54093 0.00001 -0.00006 0.00007 0.00001 2.54095 R15 2.19921 0.00001 -0.00001 0.00003 0.00002 2.19923 R16 2.04355 0.00001 0.00002 -0.00002 -0.00000 2.04355 R17 2.04036 0.00000 0.00002 -0.00004 -0.00002 2.04034 R18 2.94646 0.00001 -0.00001 0.00003 0.00002 2.94648 R19 2.05444 0.00001 0.00001 -0.00001 0.00000 2.05444 R20 2.06419 0.00000 0.00004 -0.00006 -0.00003 2.06416 R21 2.97249 -0.00003 -0.00011 -0.00006 -0.00017 2.97232 R22 2.80627 -0.00007 0.00007 -0.00016 -0.00009 2.80618 R23 2.64849 -0.00001 0.00002 -0.00004 -0.00002 2.64847 R24 2.64305 0.00001 -0.00003 0.00006 0.00003 2.64308 R25 2.62708 0.00001 0.00001 -0.00000 0.00001 2.62709 R26 2.04572 0.00000 0.00002 -0.00003 -0.00001 2.04571 R27 2.64415 -0.00003 -0.00003 0.00003 0.00000 2.64415 R28 2.61727 0.00004 -0.00003 0.00010 0.00007 2.61734 R29 2.05804 0.00001 0.00000 -0.00000 0.00000 2.05804 R30 2.58816 0.00003 -0.00001 0.00000 -0.00001 2.58815 R31 2.61512 -0.00004 -0.00003 -0.00005 -0.00007 2.61505 R32 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R33 2.65627 0.00003 0.00001 0.00003 0.00004 2.65631 R34 2.04221 0.00000 0.00001 -0.00002 -0.00001 2.04220 R35 2.78903 -0.00001 -0.00002 0.00003 0.00001 2.78904 R36 2.65566 -0.00001 -0.00002 0.00002 0.00000 2.65566 R37 2.65693 -0.00003 0.00000 -0.00002 -0.00002 2.65691 R38 2.62435 0.00004 -0.00001 0.00005 0.00004 2.62439 R39 2.04854 -0.00000 0.00003 -0.00007 -0.00003 2.04850 R40 2.65523 -0.00002 -0.00000 -0.00001 -0.00001 2.65522 R41 2.04852 -0.00001 0.00002 -0.00004 -0.00002 2.04850 R42 2.65643 -0.00000 -0.00001 0.00002 0.00001 2.65644 R43 2.70771 0.00001 0.00002 -0.00003 -0.00002 2.70769 R44 2.62284 0.00003 0.00000 0.00001 0.00002 2.62285 R45 2.04884 -0.00001 0.00002 -0.00005 -0.00002 2.04882 R46 2.04701 0.00001 0.00001 -0.00002 -0.00000 2.04701 A1 1.55044 -0.00000 -0.00004 0.00003 -0.00001 1.55044 A2 1.90739 -0.00002 -0.00010 0.00008 -0.00002 1.90738 A3 1.78902 0.00004 0.00013 -0.00013 0.00001 1.78903 A4 1.78504 0.00008 0.00014 -0.00008 0.00007 1.78510 A5 1.91143 -0.00004 -0.00008 0.00004 -0.00004 1.91139 A6 2.11210 0.00005 0.00003 0.00004 0.00006 2.11216 A7 2.25937 -0.00001 0.00005 -0.00008 -0.00003 2.25934 A8 1.96430 -0.00002 -0.00003 0.00001 -0.00001 1.96428 A9 2.01152 -0.00008 -0.00016 0.00011 -0.00006 2.01146 A10 2.15024 0.00003 0.00008 -0.00006 0.00002 2.15025 A11 2.12140 0.00005 0.00009 -0.00004 0.00005 2.12145 A12 1.92776 -0.00000 -0.00003 0.00006 0.00003 1.92778 A13 2.21394 0.00002 -0.00001 0.00008 0.00007 2.21401 A14 2.14149 -0.00002 0.00004 -0.00013 -0.00009 2.14139 A15 1.96806 0.00002 -0.00003 0.00009 0.00006 1.96812 A16 1.87622 -0.00002 0.00002 -0.00008 -0.00006 1.87615 A17 1.90490 0.00000 0.00001 0.00004 0.00005 1.90495 A18 1.91730 0.00001 -0.00005 0.00012 0.00006 1.91737 A19 1.88307 -0.00001 -0.00002 0.00000 -0.00002 1.88305 A20 1.91408 -0.00000 0.00007 -0.00017 -0.00010 1.91399 A21 1.83124 0.00002 -0.00001 0.00003 0.00002 1.83126 A22 1.95138 0.00002 -0.00006 0.00033 0.00027 1.95165 A23 1.95532 -0.00007 -0.00004 -0.00044 -0.00048 1.95484 A24 1.93487 -0.00003 0.00004 0.00007 0.00011 1.93499 A25 1.92891 0.00002 0.00009 -0.00010 -0.00001 1.92890 A26 1.86362 0.00004 -0.00002 0.00011 0.00008 1.86371 A27 2.09751 -0.00001 0.00004 0.00011 0.00015 2.09766 A28 2.12578 0.00003 -0.00006 0.00003 -0.00003 2.12575 A29 2.05875 -0.00003 0.00002 -0.00013 -0.00012 2.05863 A30 2.07634 0.00003 -0.00004 0.00013 0.00008 2.07642 A31 2.13417 -0.00001 0.00004 -0.00002 0.00002 2.13419 A32 2.07135 -0.00002 -0.00001 -0.00008 -0.00009 2.07126 A33 2.06353 -0.00000 0.00002 -0.00004 -0.00002 2.06350 A34 2.08793 0.00001 -0.00006 0.00013 0.00007 2.08800 A35 2.13056 -0.00001 0.00005 -0.00010 -0.00006 2.13050 A36 2.06600 0.00002 -0.00003 0.00009 0.00006 2.06606 A37 2.06897 -0.00002 0.00004 -0.00013 -0.00009 2.06888 A38 2.14689 0.00000 -0.00001 0.00004 0.00003 2.14692 A39 2.09039 -0.00003 0.00002 -0.00015 -0.00013 2.09026 A40 2.05084 -0.00002 -0.00002 -0.00011 -0.00013 2.05071 A41 2.09046 -0.00001 0.00003 -0.00003 -0.00000 2.09046 A42 2.14113 0.00003 -0.00000 0.00014 0.00014 2.14127 A43 2.23817 -0.00011 -0.00009 -0.00017 -0.00026 2.23791 A44 2.03603 0.00006 0.00004 0.00006 0.00010 2.03613 A45 2.00899 0.00005 0.00005 0.00011 0.00016 2.00915 A46 1.96103 0.00002 0.00003 -0.00001 0.00002 1.96105 A47 2.19329 -0.00008 -0.00004 -0.00011 -0.00015 2.19314 A48 2.12783 0.00006 0.00001 0.00013 0.00015 2.12798 A49 1.95197 0.00002 -0.00001 0.00006 0.00006 1.95203 A50 2.09897 -0.00002 0.00005 -0.00011 -0.00006 2.09891 A51 2.23222 0.00000 -0.00004 0.00004 0.00000 2.23222 A52 1.99698 -0.00002 0.00004 -0.00010 -0.00006 1.99692 A53 2.09798 0.00001 -0.00003 0.00007 0.00004 2.09802 A54 2.18819 0.00002 -0.00001 0.00003 0.00002 2.18821 A55 2.12252 0.00001 0.00002 -0.00000 0.00002 2.12254 A56 2.08379 -0.00001 -0.00001 -0.00001 -0.00002 2.08377 A57 2.07688 0.00000 -0.00001 0.00002 0.00000 2.07688 A58 2.10703 -0.00000 0.00001 -0.00001 -0.00000 2.10703 A59 2.10730 0.00000 -0.00002 0.00005 0.00002 2.10732 A60 2.06884 -0.00000 0.00002 -0.00004 -0.00002 2.06882 A61 2.09104 -0.00000 0.00003 -0.00004 -0.00002 2.09102 A62 2.09865 0.00000 0.00001 -0.00001 -0.00000 2.09865 A63 2.09350 -0.00000 -0.00003 0.00005 0.00002 2.09351 A64 2.09323 -0.00000 -0.00004 0.00006 0.00002 2.09325 A65 2.09411 0.00001 0.00002 -0.00003 -0.00001 2.09410 A66 2.09585 -0.00000 0.00002 -0.00003 -0.00001 2.09583 A67 2.09088 -0.00000 0.00003 -0.00005 -0.00002 2.09086 A68 2.09289 -0.00000 -0.00004 0.00006 0.00002 2.09291 A69 2.09941 0.00000 0.00001 -0.00001 0.00000 2.09941 A70 2.10731 0.00000 -0.00001 0.00002 0.00001 2.10732 A71 2.07939 -0.00000 -0.00003 0.00004 0.00001 2.07940 A72 2.09648 -0.00000 0.00004 -0.00006 -0.00002 2.09646 A73 3.14160 -0.00002 -0.00020 -0.00000 -0.00020 3.14139 A74 3.14062 0.00005 0.00023 0.00125 0.00148 3.14210 D1 -0.00580 -0.00003 -0.00026 -0.00035 -0.00061 -0.00641 D2 3.08746 -0.00001 -0.00017 0.00007 -0.00009 3.08736 D3 0.00018 0.00003 0.00029 0.00030 0.00059 0.00077 D4 3.13559 0.00001 0.00005 0.00021 0.00025 3.13584 D5 -2.91281 -0.00000 -0.00004 0.00035 0.00031 -2.91250 D6 -0.81432 -0.00001 -0.00003 0.00063 0.00060 -0.81372 D7 1.27695 0.00000 -0.00012 0.00069 0.00057 1.27752 D8 0.00296 -0.00005 -0.00026 -0.00042 -0.00068 0.00228 D9 3.13664 0.00000 -0.00002 0.00007 0.00006 3.13670 D10 -0.00448 0.00003 0.00012 0.00024 0.00036 -0.00411 D11 3.13668 0.00002 0.00000 0.00029 0.00029 3.13697 D12 -0.00260 -0.00003 -0.00019 -0.00023 -0.00042 -0.00302 D13 -3.12058 -0.00002 -0.00012 -0.00012 -0.00024 -3.12082 D14 -0.00025 0.00005 0.00028 0.00041 0.00069 0.00044 D15 -3.13407 -0.00000 0.00004 -0.00008 -0.00003 -3.13411 D16 0.00471 0.00000 0.00004 -0.00001 0.00003 0.00474 D17 -3.13648 0.00001 0.00015 -0.00006 0.00010 -3.13638 D18 3.12009 -0.00001 -0.00004 -0.00014 -0.00017 3.11991 D19 -0.02110 0.00000 0.00008 -0.00018 -0.00010 -0.02120 D20 1.79288 -0.00001 -0.00006 -0.00027 -0.00033 1.79255 D21 -0.32296 -0.00001 0.00001 -0.00041 -0.00040 -0.32337 D22 -2.39786 -0.00000 -0.00010 -0.00018 -0.00028 -2.39813 D23 -1.31989 0.00000 0.00003 -0.00013 -0.00010 -1.31999 D24 2.84746 -0.00000 0.00010 -0.00027 -0.00018 2.84728 D25 0.77257 0.00001 -0.00001 -0.00005 -0.00005 0.77251 D26 0.01007 0.00002 0.00015 0.00031 0.00045 0.01052 D27 -3.08527 0.00000 0.00006 -0.00009 -0.00003 -3.08530 D28 -0.01015 0.00000 0.00008 -0.00008 0.00000 -0.01015 D29 3.14046 -0.00000 -0.00001 -0.00017 -0.00018 3.14028 D30 1.12790 0.00003 -0.00005 0.00016 0.00011 1.12801 D31 -0.98150 0.00001 0.00001 -0.00029 -0.00028 -0.98179 D32 -3.04437 -0.00003 -0.00005 -0.00041 -0.00046 -3.04482 D33 -3.06297 0.00003 -0.00007 0.00019 0.00011 -3.06286 D34 1.11081 0.00000 -0.00002 -0.00026 -0.00028 1.11053 D35 -0.95205 -0.00004 -0.00008 -0.00038 -0.00045 -0.95250 D36 -0.97709 0.00002 -0.00003 0.00005 0.00002 -0.97707 D37 -3.08650 -0.00000 0.00003 -0.00040 -0.00037 -3.08687 D38 1.13383 -0.00004 -0.00003 -0.00051 -0.00054 1.13328 D39 -0.04103 -0.00001 -0.00026 0.00051 0.00026 -0.04078 D40 -3.13008 -0.00001 -0.00021 0.00039 0.00018 -3.12990 D41 1.99571 0.00001 -0.00028 0.00080 0.00052 1.99623 D42 -1.09334 0.00001 -0.00024 0.00068 0.00044 -1.09290 D43 -2.18537 0.00004 -0.00016 0.00079 0.00063 -2.18475 D44 1.00877 0.00004 -0.00012 0.00066 0.00054 1.00931 D45 0.12571 -0.00003 -0.00017 -0.00108 -0.00125 0.12446 D46 -3.01462 -0.00002 -0.00015 -0.00080 -0.00095 -3.01557 D47 -1.90968 -0.00002 -0.00019 -0.00078 -0.00097 -1.91065 D48 1.23317 -0.00001 -0.00017 -0.00050 -0.00067 1.23250 D49 2.26759 -0.00002 -0.00028 -0.00087 -0.00115 2.26644 D50 -0.87274 -0.00001 -0.00026 -0.00060 -0.00086 -0.87360 D51 -3.11052 -0.00000 0.00008 -0.00027 -0.00019 -3.11071 D52 -0.02482 0.00000 -0.00020 0.00025 0.00005 -0.02477 D53 -0.01949 -0.00000 0.00003 -0.00014 -0.00011 -0.01960 D54 3.06621 0.00000 -0.00024 0.00037 0.00013 3.06634 D55 0.05172 0.00001 -0.00030 0.00055 0.00024 0.05196 D56 -3.13180 0.00001 -0.00015 0.00058 0.00043 -3.13137 D57 -3.03845 0.00001 -0.00026 0.00042 0.00016 -3.03829 D58 0.06122 0.00001 -0.00011 0.00045 0.00034 0.06156 D59 -3.13892 -0.00000 -0.00010 0.00012 0.00002 -3.13889 D60 -0.04949 -0.00000 0.00009 -0.00024 -0.00015 -0.04965 D61 0.05654 -0.00001 0.00016 -0.00037 -0.00021 0.05633 D62 -3.13722 -0.00001 0.00035 -0.00074 -0.00039 -3.13761 D63 -3.11637 0.00001 0.00005 -0.00003 0.00002 -3.11635 D64 0.07891 0.00000 0.00004 0.00001 0.00005 0.07896 D65 0.07810 0.00001 -0.00014 0.00034 0.00020 0.07830 D66 -3.00980 0.00000 -0.00015 0.00038 0.00023 -3.00957 D67 -0.03639 0.00000 0.00006 -0.00005 0.00002 -0.03638 D68 3.04895 0.00000 0.00008 -0.00009 -0.00002 3.04894 D69 3.06587 -0.00001 0.00021 -0.00033 -0.00011 3.06576 D70 -0.03288 -0.00001 0.00006 -0.00036 -0.00030 -0.03318 D71 0.06674 -0.00003 -0.00017 -0.00049 -0.00066 0.06608 D72 -3.12751 -0.00001 -0.00007 -0.00003 -0.00010 -3.12762 D73 -3.07609 -0.00004 -0.00019 -0.00076 -0.00095 -3.07705 D74 0.01284 -0.00001 -0.00010 -0.00030 -0.00040 0.01244 D75 0.00557 -0.00003 -0.00028 -0.00020 -0.00048 0.00509 D76 3.13760 -0.00002 -0.00018 -0.00010 -0.00029 3.13732 D77 -3.12926 -0.00000 -0.00001 -0.00010 -0.00011 -3.12937 D78 0.00278 0.00001 0.00008 -0.00000 0.00008 0.00286 D79 -3.08584 0.00000 0.00007 -0.00042 -0.00035 -3.08618 D80 0.05576 -0.00000 0.00008 -0.00047 -0.00039 0.05536 D81 0.06582 -0.00001 -0.00003 -0.00051 -0.00054 0.06528 D82 -3.07576 -0.00001 -0.00002 -0.00057 -0.00059 -3.07635 D83 -3.13927 -0.00000 0.00001 -0.00006 -0.00005 -3.13932 D84 0.00711 -0.00000 0.00002 -0.00009 -0.00008 0.00703 D85 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00231 D86 -3.13449 -0.00000 0.00001 -0.00004 -0.00003 -3.13452 D87 3.13947 0.00000 -0.00000 0.00005 0.00005 3.13952 D88 -0.00102 0.00000 -0.00001 0.00007 0.00005 -0.00097 D89 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00211 D90 3.14058 0.00000 -0.00001 0.00001 0.00000 3.14058 D91 -0.00084 0.00000 0.00000 0.00002 0.00002 -0.00082 D92 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D93 3.13607 0.00000 -0.00001 0.00005 0.00004 3.13611 D94 -0.00389 -0.00000 -0.00001 0.00002 0.00002 -0.00388 D95 -0.00087 -0.00000 -0.00000 -0.00003 -0.00003 -0.00090 D96 3.14130 -0.00000 -0.00001 -0.00004 -0.00005 3.14125 D97 3.13910 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D98 -0.00192 -0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D99 0.00107 0.00000 0.00001 0.00002 0.00003 0.00110 D100 -3.14108 0.00000 -0.00000 0.00002 0.00002 -3.14106 D101 -3.14110 0.00000 0.00001 0.00004 0.00005 -3.14105 D102 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D103 0.00044 -0.00000 -0.00001 -0.00001 -0.00001 0.00042 D104 3.14092 -0.00000 0.00000 -0.00002 -0.00002 3.14090 D105 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D106 -0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.005182 0.000006 NO RMS Displacement 0.001407 0.000004 NO Predicted change in Energy=-3.792766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175171 5.330708 7.729430 2 9 0 -0.351283 7.447368 1.377365 3 9 0 2.910497 10.176941 4.808057 4 8 0 2.677872 5.922367 5.014912 5 1 0 1.728760 5.730233 4.976131 6 7 0 5.249635 6.052015 1.655941 7 7 0 4.963017 8.131580 2.522680 8 7 0 4.759284 7.179982 3.478166 9 7 0 1.858334 7.717042 8.755395 10 7 0 -0.057820 9.159389 15.995830 11 6 0 5.252721 7.402331 1.456259 12 6 0 4.932067 5.952482 2.937346 13 6 0 4.384957 7.546604 4.829554 14 6 0 2.868427 7.325499 5.116576 15 6 0 1.982002 8.112340 4.082608 16 6 0 1.173166 7.416095 3.174172 17 6 0 0.428368 8.135830 2.246867 18 6 0 0.415447 9.534887 2.229398 19 6 0 1.244712 10.211856 3.108239 20 6 0 2.017031 9.507708 3.993379 21 6 0 2.513434 7.839019 6.463947 22 6 0 2.175301 7.115680 7.594177 23 6 0 1.753328 5.489417 9.366142 24 6 0 1.629098 6.837089 9.745907 25 6 0 1.269068 7.314906 11.095107 26 6 0 1.087522 6.425101 12.167583 27 6 0 0.746192 6.894737 13.429176 28 6 0 0.580631 8.274047 13.639766 29 6 0 0.761869 9.173037 12.574383 30 6 0 1.102696 8.693194 11.317400 31 6 0 0.228073 8.762687 14.939763 32 1 0 5.480220 7.859426 0.502983 33 1 0 4.816823 5.042660 3.507171 34 1 0 1.145946 6.334591 3.135351 35 1 0 -0.281647 10.040479 1.562686 36 1 0 2.514616 8.915665 6.590007 37 1 0 1.608020 4.611041 9.978698 38 1 0 1.215087 5.357506 12.029488 39 1 0 0.608768 6.201456 14.251109 40 1 0 0.634529 10.237317 12.737346 41 1 0 1.242995 9.381242 10.492601 42 1 0 4.637484 8.595252 4.965557 43 1 0 4.952583 6.937194 5.536345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156252 0.000000 3 F 5.706233 5.464377 0.000000 4 O 2.823363 4.973244 4.265947 0.000000 5 H 2.817722 4.497360 4.604125 0.969141 0.000000 6 N 6.845428 5.778832 5.694069 4.232429 4.850131 7 N 6.536606 5.479204 3.690432 4.039026 4.716600 8 N 5.307608 5.531976 3.764091 2.876710 3.678281 9 N 2.616788 7.706520 4.768609 4.228915 4.271655 10 N 9.379682 14.721300 11.619492 11.770425 11.678388 11 C 7.288045 5.604740 4.941560 4.635100 5.253924 12 C 5.563375 5.708066 5.043050 3.065710 3.803580 13 C 4.266454 5.861692 3.015487 2.363609 3.221192 14 C 3.359583 4.935897 2.868392 1.419658 1.965564 15 C 4.590654 3.633833 2.377173 2.479801 2.556746 16 C 5.109131 2.356574 3.648309 2.807790 2.529401 17 C 6.401447 1.355680 4.109354 4.197828 3.863522 18 C 7.142976 2.381506 3.645132 5.091951 4.872857 19 C 6.785777 3.631187 2.380218 4.908062 4.879372 20 C 5.606283 4.086250 1.381975 3.786147 3.913850 21 C 2.829751 5.850924 2.892320 2.408381 2.697460 22 C 1.790089 6.718808 4.204080 2.886032 2.995501 23 C 1.697635 8.490201 6.639884 4.469388 4.396679 24 C 2.575569 8.621301 6.097455 4.931425 4.897532 25 C 4.010717 9.852796 7.100179 6.394738 6.337537 26 C 4.698710 10.933617 8.459442 7.344567 7.253344 27 C 6.080729 12.114289 9.475271 8.687734 8.589265 28 C 6.792486 12.325515 9.329971 9.182425 9.102074 29 C 6.343066 11.383771 8.120360 8.448877 8.397691 30 C 5.032896 10.122768 6.916733 7.062579 7.027288 31 C 8.219402 13.638341 10.575773 10.609976 10.522442 32 H 8.339023 5.911072 5.523406 5.653571 6.214176 33 H 4.988864 6.085065 5.629141 2.760847 3.488085 34 H 4.813797 2.563295 4.547003 2.459568 2.023213 35 H 8.139203 2.600657 4.554211 6.134775 5.854192 36 H 3.776959 6.127063 2.218758 3.386356 3.656384 37 H 2.428743 9.266421 7.707868 5.244362 5.127655 38 H 4.406016 10.967623 8.845927 7.187704 7.081852 39 H 6.763440 12.969475 10.501128 9.469236 9.354232 40 H 7.178274 11.739029 8.249685 9.079099 9.041438 41 H 4.991082 9.453524 5.977269 6.635343 6.633044 42 H 4.935506 6.251444 2.347132 3.314639 4.082784 43 H 3.886442 6.759319 3.898267 2.544814 3.487640 6 7 8 9 10 6 N 0.000000 7 N 2.271118 0.000000 8 N 2.198468 1.363818 0.000000 9 N 8.042108 6.975503 6.045915 0.000000 10 N 15.603118 14.414957 13.557819 7.627314 0.000000 11 C 1.365004 1.324004 2.093090 8.055948 15.578454 12 C 1.323917 2.218417 1.352442 6.812577 14.342498 13 C 3.612933 2.449085 1.449407 4.671735 12.125390 14 C 4.389523 3.430069 2.506173 3.796656 11.414213 15 C 4.561917 3.364551 2.991311 4.691108 12.131861 16 C 4.558875 3.911436 3.606716 5.631170 12.998050 17 C 5.285461 4.543031 4.602888 6.676910 13.795581 18 C 5.985702 4.768194 5.096461 6.926408 13.779683 19 C 5.954231 4.300724 4.656321 6.204112 12.995934 20 C 5.277799 3.568686 3.633690 5.090036 12.185449 21 C 5.813528 4.649692 3.793819 2.386371 9.960498 22 C 6.770935 5.875670 4.860313 1.345560 8.930362 23 C 8.484567 8.007253 6.823638 2.312217 7.791131 24 C 8.897875 8.060132 7.014286 1.344611 6.877523 25 C 10.321709 9.370097 8.379594 2.446058 5.401837 26 C 11.311808 10.533550 9.463490 3.729113 4.841861 27 C 12.633299 11.758530 10.733539 4.874143 3.516078 28 C 13.051785 11.950531 11.041568 5.079356 2.596631 29 C 12.210373 10.943994 10.133743 4.231645 3.518292 30 C 10.840513 9.621049 8.781459 2.843893 4.842711 31 C 14.457654 13.304207 12.425982 6.480550 1.163781 32 H 2.156205 2.102556 3.135779 9.013359 16.504185 33 H 2.152481 3.245308 2.138294 6.591573 14.024130 34 H 4.371357 4.263164 3.726717 5.831257 13.221969 35 H 6.819943 5.663213 6.104301 7.855759 14.461746 36 H 6.326597 4.811715 4.211256 2.560529 9.754299 37 H 9.198155 8.901821 7.667258 3.347592 7.724531 38 H 11.152148 10.588761 9.434397 4.086668 5.639724 39 H 13.423794 12.658630 11.586225 5.836205 3.498252 40 H 12.712730 11.292004 10.587413 4.868821 3.501285 41 H 10.257850 8.883685 8.149364 2.483161 5.659229 42 H 4.218572 2.507711 2.056734 4.780983 12.001294 43 H 3.991155 3.241735 2.081445 4.532640 11.808604 11 12 13 14 15 11 C 0.000000 12 C 2.097261 0.000000 13 C 3.486108 2.533970 0.000000 14 C 4.369060 3.300429 1.559209 0.000000 15 C 4.254342 3.831384 2.579182 1.572882 0.000000 16 C 4.426531 4.040741 3.615649 2.579738 1.401509 17 C 4.943426 5.052433 4.761518 3.853019 2.405052 18 C 5.342729 5.808156 5.145007 4.385693 2.812850 19 C 5.165908 5.636317 4.464038 3.873103 2.429189 20 C 4.619446 4.717232 3.186250 2.597784 1.398656 21 C 5.724625 4.673941 2.501869 1.484969 2.455178 22 C 6.872170 5.535238 3.565307 2.581270 3.655381 23 C 8.858399 7.186670 5.633659 4.761665 5.903198 24 C 9.064679 7.618965 5.680554 4.817176 5.815819 25 C 10.429982 9.045597 7.001400 6.188772 7.093611 26 C 11.534137 10.010053 8.122654 7.327963 8.307447 27 C 12.803015 11.335249 9.360504 8.590038 9.506214 28 C 13.077697 11.784161 9.624027 8.875726 9.660706 29 C 12.120884 10.983397 8.703702 7.966797 8.644306 30 C 10.776415 9.612538 7.360710 6.590797 7.311140 31 C 14.453461 13.194044 10.998857 10.272875 11.017124 32 H 1.081401 3.140547 4.474000 5.328394 5.011509 33 H 3.156627 1.079702 2.864428 3.405553 4.217852 34 H 4.563444 3.810502 3.851038 2.806082 2.180981 35 H 6.131914 6.766404 6.218443 5.470303 3.897670 36 H 6.011885 5.288332 2.910618 2.196544 2.686271 37 H 9.680244 7.901227 6.545426 5.709391 6.867521 38 H 11.501172 9.840578 8.165738 7.375288 8.445718 39 H 13.664428 12.114212 10.238883 9.476773 10.437225 40 H 12.515102 11.526866 9.156354 8.458435 9.013085 41 H 10.082136 9.080062 6.731116 5.980782 6.576036 42 H 3.757227 3.344347 1.087165 2.182806 2.839786 43 H 4.117468 2.779366 1.092307 2.161179 3.509797 16 17 18 19 20 16 C 0.000000 17 C 1.390194 0.000000 18 C 2.440496 1.399226 0.000000 19 C 2.797454 2.391289 1.385037 0.000000 20 C 2.399594 2.730605 2.382738 1.369589 0.000000 21 C 3.577401 4.713742 5.020849 4.301255 3.022358 22 C 4.542132 5.717184 6.142516 5.529551 4.325805 23 C 6.510696 7.709934 8.311972 7.856301 6.714371 24 C 6.612928 7.704808 8.077684 7.456235 6.354075 25 C 7.922162 8.925920 9.179204 8.496057 7.470098 26 C 9.048250 10.088691 10.435036 9.820180 8.785446 27 C 10.277121 11.255458 11.511508 10.852351 9.873039 28 C 10.517406 11.394754 11.481006 10.728894 9.830460 29 C 9.571832 10.384825 10.357107 9.535206 8.678770 30 C 8.243064 9.112625 9.152734 8.349660 7.425680 31 C 11.880051 12.709943 12.735179 11.963218 11.116597 32 H 5.087486 5.351518 5.607103 5.500984 5.185883 33 H 4.361229 5.514944 6.417548 6.296008 5.292626 34 H 1.082543 2.132788 3.405331 3.878618 3.400540 35 H 3.405989 2.144741 1.089067 2.178962 3.387630 36 H 3.964356 4.880925 4.879022 3.926255 2.709351 37 H 7.372856 8.578865 9.258410 8.871547 7.743945 38 H 9.091543 10.199886 10.683244 10.156489 9.079996 39 H 11.157617 12.160435 12.476806 11.859650 10.869017 40 H 9.985175 10.700883 10.533679 9.648455 8.882601 41 H 7.577999 8.378950 8.305960 7.430930 6.546374 42 H 4.074428 5.031799 5.118112 4.192128 2.940149 43 H 4.482544 5.720657 6.186236 5.510665 4.195921 21 22 23 24 25 21 C 0.000000 22 C 1.383825 0.000000 23 C 3.810659 2.441854 0.000000 24 C 3.543610 2.237385 1.405658 0.000000 25 C 4.823980 3.621804 2.560515 1.475897 0.000000 26 C 6.046805 4.751443 3.027685 2.515463 1.405317 27 C 7.247704 6.011521 4.415596 3.788049 2.428542 28 C 7.444283 6.358768 5.233855 4.280919 2.805206 29 C 6.494998 5.570723 4.984462 3.769485 2.428613 30 C 5.125992 4.183470 3.807219 2.488336 1.405977 31 C 8.826975 7.775729 6.641231 5.713750 4.238056 32 H 6.658479 7.858796 9.902639 10.065185 11.411547 33 H 4.676297 5.289487 6.626623 7.232108 8.679081 34 H 3.900369 4.642284 6.317118 6.647209 8.020841 35 H 6.056506 7.139322 9.259979 8.993206 10.034965 36 H 1.084001 2.088884 4.475003 3.881279 4.940622 37 H 4.857272 3.504422 1.080687 2.238286 2.944850 38 H 6.230477 4.866741 2.720389 2.752328 2.169653 39 H 8.182252 6.899608 5.067536 4.662827 3.411175 40 H 6.974070 6.210538 5.929526 4.636748 3.411755 41 H 4.496945 3.795106 4.083583 2.679430 2.152542 42 H 2.707148 3.893728 6.109804 5.915510 7.110337 43 H 2.761012 3.461188 5.196021 5.364325 6.679131 26 27 28 29 30 26 C 0.000000 27 C 1.388769 0.000000 28 C 2.417201 1.405082 0.000000 29 C 2.796907 2.433427 1.405728 0.000000 30 C 2.422248 2.796630 2.416944 1.387955 0.000000 31 C 3.726653 2.457551 1.432850 2.459339 3.727104 32 H 12.546553 13.799569 14.026865 13.027168 11.696559 33 H 9.530035 10.883309 11.447998 10.757184 9.387269 34 H 9.032874 10.316801 10.696906 9.864057 8.515327 35 H 11.287578 12.319323 12.235999 11.094992 9.944146 36 H 6.272867 7.347496 7.338329 6.241083 4.938751 37 H 2.890147 4.226560 5.279825 5.316518 4.325673 38 H 1.084021 2.131213 3.391421 3.880798 3.412698 39 H 2.149489 1.084020 2.161057 3.415428 3.880641 40 H 3.881085 3.415251 2.161410 1.084188 2.149359 41 H 3.401251 3.879818 3.401360 2.146776 1.083230 42 H 8.317509 9.469252 9.581394 8.558531 7.269816 43 H 7.692480 8.943841 9.304115 8.490880 7.164200 31 32 33 34 35 31 C 0.000000 32 H 15.389007 0.000000 33 H 12.868543 4.171261 0.000000 34 H 12.086450 5.295321 3.909306 0.000000 35 H 13.447630 6.251326 7.399568 4.271405 0.000000 36 H 8.658528 6.852905 5.459322 4.524361 5.861591 37 H 6.614573 10.739419 7.236255 7.072167 10.192100 38 H 4.586845 12.542379 9.257511 8.947913 11.563926 39 H 2.679380 14.679608 11.596670 11.129527 13.286348 40 H 2.681488 13.372163 11.387370 10.377434 11.213883 41 H 4.603251 10.957302 8.966146 7.963707 9.083090 42 H 10.906682 4.600675 3.844472 4.544346 6.153540 43 H 10.680715 5.144283 2.779432 4.540748 7.267566 36 37 38 39 40 36 H 0.000000 37 H 5.552921 0.000000 38 H 6.628516 2.217508 0.000000 39 H 8.348154 4.667057 2.452647 0.000000 40 H 6.562871 6.341357 4.964943 4.310489 0.000000 41 H 4.130863 4.811669 4.307348 4.963836 2.478301 42 H 2.692223 7.084008 8.490872 10.401072 8.894983 43 H 3.311832 6.027569 7.656709 9.765099 9.021686 41 42 43 41 H 0.000000 42 H 6.533647 0.000000 43 H 6.655741 1.781641 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099044 0.0578007 0.0546232 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4972374070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000476 -0.000042 -0.000002 Rot= 1.000000 0.000002 -0.000011 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2356 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 944 576. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780944 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000003355 0.000014863 0.000038695 2 9 -0.000002491 -0.000006633 -0.000018565 3 9 -0.000006219 -0.000001398 -0.000004922 4 8 0.000018082 0.000031594 -0.000024561 5 1 -0.000016584 0.000005735 -0.000020857 6 7 0.000009702 0.000030266 -0.000017452 7 7 -0.000000307 -0.000045361 -0.000019400 8 7 0.000011256 -0.000016115 0.000013155 9 7 0.000005385 0.000003253 0.000008375 10 7 -0.000021262 -0.000004420 -0.000009689 11 6 0.000005303 0.000034610 -0.000057806 12 6 -0.000023643 0.000011054 0.000058160 13 6 -0.000023569 -0.000016938 0.000016140 14 6 -0.000018412 -0.000003089 0.000014691 15 6 0.000021281 -0.000020902 0.000018324 16 6 0.000009667 0.000005918 0.000007040 17 6 -0.000009005 0.000034615 0.000015784 18 6 0.000004856 -0.000048717 -0.000000405 19 6 -0.000008545 0.000049433 -0.000002205 20 6 0.000019284 -0.000020744 0.000004256 21 6 0.000001059 -0.000002676 -0.000021254 22 6 -0.000008652 -0.000020939 0.000006284 23 6 0.000012849 -0.000005666 -0.000032525 24 6 -0.000015737 0.000015946 0.000027266 25 6 0.000002749 0.000011757 -0.000007969 26 6 0.000005242 0.000003757 -0.000021543 27 6 -0.000005672 0.000021835 0.000007669 28 6 -0.000015151 -0.000014609 -0.000015109 29 6 -0.000006380 -0.000000844 0.000017269 30 6 0.000012738 -0.000030783 -0.000015987 31 6 0.000042746 0.000011477 0.000029678 32 1 0.000004084 0.000001198 -0.000011710 33 1 -0.000003961 -0.000004798 0.000008753 34 1 -0.000007425 -0.000010283 0.000004140 35 1 -0.000007052 0.000001453 -0.000002969 36 1 0.000003690 0.000004172 0.000007392 37 1 0.000000377 -0.000009567 0.000000956 38 1 -0.000000385 -0.000007185 -0.000002946 39 1 -0.000000670 -0.000000788 0.000002852 40 1 0.000000232 -0.000000280 0.000002738 41 1 0.000001855 0.000003678 -0.000005019 42 1 0.000003425 0.000003065 -0.000001273 43 1 0.000008618 -0.000006946 0.000004548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058160 RMS 0.000017565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060000 RMS 0.000013662 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= -3.15D-07 DEPred=-3.79D-07 R= 8.30D-01 Trust test= 8.30D-01 RLast= 4.30D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00637 0.00870 0.01074 0.01086 Eigenvalues --- 0.01198 0.01455 0.01496 0.01593 0.01686 Eigenvalues --- 0.01732 0.01760 0.01827 0.01956 0.01994 Eigenvalues --- 0.02017 0.02021 0.02062 0.02084 0.02088 Eigenvalues --- 0.02093 0.02129 0.02130 0.02149 0.02162 Eigenvalues --- 0.02166 0.02197 0.02240 0.02277 0.02299 Eigenvalues --- 0.02397 0.02407 0.02447 0.02457 0.03395 Eigenvalues --- 0.04362 0.05435 0.05562 0.06789 0.07507 Eigenvalues --- 0.07861 0.08183 0.09426 0.12443 0.13097 Eigenvalues --- 0.15780 0.15852 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16069 Eigenvalues --- 0.16331 0.17650 0.20185 0.22027 0.22105 Eigenvalues --- 0.22578 0.22919 0.23211 0.23562 0.23662 Eigenvalues --- 0.23885 0.24044 0.24541 0.24837 0.24921 Eigenvalues --- 0.24999 0.25018 0.25097 0.25380 0.25775 Eigenvalues --- 0.26163 0.27029 0.29848 0.32268 0.33202 Eigenvalues --- 0.34326 0.34412 0.34998 0.35087 0.35254 Eigenvalues --- 0.35371 0.35379 0.35399 0.35544 0.35631 Eigenvalues --- 0.35857 0.35896 0.36125 0.36560 0.37501 Eigenvalues --- 0.38757 0.40198 0.40626 0.41177 0.41883 Eigenvalues --- 0.42703 0.43164 0.43817 0.44746 0.44967 Eigenvalues --- 0.45540 0.45868 0.46072 0.46191 0.47539 Eigenvalues --- 0.48273 0.49243 0.50464 0.50545 0.51623 Eigenvalues --- 0.52376 0.52919 0.53200 0.54635 0.54933 Eigenvalues --- 0.58787 0.64225 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.13207704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27007 -0.04608 -0.16391 -0.05512 -0.00064 RFO-DIIS coefs: -0.00126 -0.00307 Iteration 1 RMS(Cart)= 0.00071862 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38278 -0.00001 0.00006 -0.00012 -0.00005 3.38273 R2 3.20807 -0.00002 0.00002 -0.00013 -0.00011 3.20795 R3 2.56186 0.00002 -0.00004 0.00008 0.00004 2.56190 R4 2.61155 -0.00001 -0.00004 0.00007 0.00003 2.61159 R5 1.83141 0.00002 -0.00006 0.00003 -0.00003 1.83139 R6 2.68276 -0.00003 0.00019 -0.00019 -0.00000 2.68276 R7 2.57948 -0.00000 0.00003 -0.00001 0.00002 2.57950 R8 2.50184 0.00006 -0.00005 0.00012 0.00007 2.50191 R9 2.57724 0.00003 -0.00001 0.00005 0.00004 2.57728 R10 2.50200 0.00000 -0.00002 0.00002 -0.00000 2.50200 R11 2.55574 -0.00003 0.00003 -0.00008 -0.00006 2.55569 R12 2.73898 0.00002 -0.00003 0.00008 0.00005 2.73903 R13 2.54274 0.00001 -0.00002 0.00005 0.00003 2.54277 R14 2.54095 -0.00000 0.00004 -0.00005 -0.00001 2.54094 R15 2.19923 -0.00000 0.00001 -0.00001 0.00000 2.19923 R16 2.04355 0.00001 -0.00002 0.00004 0.00002 2.04357 R17 2.04034 0.00001 -0.00002 0.00003 0.00001 2.04035 R18 2.94648 -0.00000 -0.00002 0.00003 0.00001 2.94649 R19 2.05444 0.00000 -0.00001 0.00001 -0.00000 2.05444 R20 2.06416 0.00001 -0.00003 0.00004 0.00001 2.06417 R21 2.97232 -0.00003 -0.00008 -0.00012 -0.00019 2.97212 R22 2.80618 0.00001 0.00001 0.00000 0.00001 2.80620 R23 2.64847 -0.00000 -0.00003 0.00001 -0.00002 2.64845 R24 2.64308 0.00000 0.00007 -0.00004 0.00004 2.64311 R25 2.62709 0.00000 0.00001 -0.00001 0.00000 2.62709 R26 2.04571 0.00001 -0.00001 0.00003 0.00002 2.04573 R27 2.64415 -0.00003 0.00008 -0.00012 -0.00004 2.64411 R28 2.61734 0.00002 -0.00004 0.00011 0.00008 2.61742 R29 2.05804 0.00001 -0.00001 0.00003 0.00001 2.05805 R30 2.58815 0.00003 -0.00008 0.00011 0.00003 2.58818 R31 2.61505 0.00003 -0.00002 0.00002 -0.00000 2.61504 R32 2.04847 0.00001 -0.00001 0.00002 0.00001 2.04848 R33 2.65631 0.00001 -0.00004 0.00009 0.00005 2.65636 R34 2.04220 0.00001 -0.00002 0.00003 0.00001 2.04221 R35 2.78904 -0.00002 0.00004 -0.00007 -0.00003 2.78901 R36 2.65566 -0.00001 0.00001 -0.00003 -0.00001 2.65565 R37 2.65691 -0.00002 0.00002 -0.00006 -0.00004 2.65687 R38 2.62439 0.00002 -0.00000 0.00005 0.00004 2.62444 R39 2.04850 0.00001 -0.00003 0.00002 -0.00000 2.04850 R40 2.65522 -0.00001 0.00001 -0.00004 -0.00002 2.65520 R41 2.04850 0.00000 -0.00002 0.00001 -0.00001 2.04849 R42 2.65644 -0.00001 0.00002 -0.00002 -0.00000 2.65644 R43 2.70769 0.00002 -0.00004 0.00005 0.00002 2.70771 R44 2.62285 0.00002 -0.00002 0.00006 0.00003 2.62289 R45 2.04882 0.00000 -0.00001 0.00000 -0.00001 2.04881 R46 2.04701 0.00001 -0.00001 0.00002 0.00001 2.04702 A1 1.55044 0.00001 -0.00001 0.00004 0.00003 1.55047 A2 1.90738 -0.00001 0.00002 -0.00008 -0.00005 1.90732 A3 1.78903 0.00003 -0.00008 0.00015 0.00007 1.78910 A4 1.78510 0.00005 -0.00008 0.00020 0.00012 1.78523 A5 1.91139 -0.00002 0.00003 -0.00008 -0.00005 1.91133 A6 2.11216 0.00003 -0.00005 0.00014 0.00009 2.11225 A7 2.25934 -0.00001 0.00002 -0.00006 -0.00004 2.25930 A8 1.96428 0.00001 0.00002 0.00001 0.00002 1.96431 A9 2.01146 -0.00005 0.00010 -0.00023 -0.00013 2.01133 A10 2.15025 0.00002 -0.00005 0.00009 0.00004 2.15030 A11 2.12145 0.00003 -0.00005 0.00014 0.00009 2.12153 A12 1.92778 -0.00001 0.00003 -0.00004 -0.00001 1.92778 A13 2.21401 0.00001 0.00002 0.00004 0.00006 2.21407 A14 2.14139 -0.00000 -0.00005 -0.00000 -0.00005 2.14134 A15 1.96812 -0.00000 0.00001 0.00000 0.00001 1.96813 A16 1.87615 -0.00000 0.00002 -0.00006 -0.00004 1.87611 A17 1.90495 -0.00000 0.00003 -0.00002 0.00000 1.90496 A18 1.91737 0.00000 0.00004 -0.00000 0.00004 1.91741 A19 1.88305 0.00000 -0.00003 0.00006 0.00003 1.88308 A20 1.91399 -0.00000 -0.00007 0.00003 -0.00004 1.91395 A21 1.83126 -0.00000 -0.00002 -0.00003 -0.00005 1.83120 A22 1.95165 -0.00003 0.00011 -0.00022 -0.00011 1.95153 A23 1.95484 0.00003 -0.00017 0.00017 -0.00000 1.95484 A24 1.93499 0.00001 0.00007 0.00003 0.00010 1.93509 A25 1.92890 -0.00001 -0.00001 0.00002 0.00002 1.92892 A26 1.86371 0.00000 0.00002 0.00003 0.00005 1.86375 A27 2.09766 -0.00003 0.00010 -0.00011 -0.00001 2.09765 A28 2.12575 0.00003 -0.00005 0.00014 0.00009 2.12584 A29 2.05863 -0.00000 -0.00005 -0.00002 -0.00007 2.05856 A30 2.07642 0.00000 0.00008 -0.00005 0.00003 2.07646 A31 2.13419 -0.00000 -0.00001 0.00004 0.00002 2.13422 A32 2.07126 -0.00000 -0.00007 0.00001 -0.00005 2.07121 A33 2.06350 0.00000 -0.00002 0.00001 -0.00001 2.06349 A34 2.08800 -0.00000 0.00007 -0.00004 0.00003 2.08804 A35 2.13050 0.00000 -0.00006 0.00004 -0.00002 2.13048 A36 2.06606 0.00001 -0.00005 0.00014 0.00009 2.06615 A37 2.06888 -0.00001 -0.00000 -0.00009 -0.00009 2.06879 A38 2.14692 -0.00000 0.00005 -0.00005 -0.00000 2.14692 A39 2.09026 -0.00002 0.00010 -0.00026 -0.00016 2.09010 A40 2.05071 0.00000 -0.00000 -0.00006 -0.00007 2.05065 A41 2.09046 -0.00000 0.00004 -0.00009 -0.00005 2.09041 A42 2.14127 0.00000 -0.00004 0.00016 0.00012 2.14139 A43 2.23791 0.00006 -0.00000 0.00008 0.00008 2.23798 A44 2.03613 -0.00002 -0.00001 -0.00003 -0.00004 2.03609 A45 2.00915 -0.00003 0.00001 -0.00006 -0.00004 2.00911 A46 1.96105 -0.00001 -0.00001 -0.00001 -0.00002 1.96103 A47 2.19314 0.00003 0.00000 0.00003 0.00004 2.19318 A48 2.12798 -0.00002 0.00001 -0.00003 -0.00001 2.12797 A49 1.95203 0.00000 0.00002 0.00000 0.00002 1.95205 A50 2.09891 -0.00000 -0.00002 -0.00003 -0.00004 2.09887 A51 2.23222 0.00000 -0.00000 0.00002 0.00002 2.23224 A52 1.99692 -0.00001 -0.00001 -0.00004 -0.00005 1.99687 A53 2.09802 -0.00001 0.00001 -0.00000 0.00001 2.09803 A54 2.18821 0.00001 -0.00000 0.00004 0.00004 2.18825 A55 2.12254 0.00000 -0.00000 0.00001 0.00001 2.12255 A56 2.08377 -0.00000 -0.00000 -0.00002 -0.00002 2.08375 A57 2.07688 0.00000 0.00000 0.00001 0.00001 2.07689 A58 2.10703 -0.00000 0.00000 -0.00001 -0.00001 2.10702 A59 2.10732 -0.00000 0.00002 -0.00001 0.00001 2.10734 A60 2.06882 0.00000 -0.00002 0.00002 -0.00000 2.06882 A61 2.09102 0.00000 -0.00002 0.00002 0.00000 2.09103 A62 2.09865 -0.00000 -0.00001 0.00001 0.00000 2.09865 A63 2.09351 -0.00000 0.00002 -0.00003 -0.00000 2.09351 A64 2.09325 -0.00001 0.00002 -0.00003 -0.00000 2.09325 A65 2.09410 0.00000 -0.00002 0.00002 0.00000 2.09411 A66 2.09583 0.00000 -0.00001 0.00001 -0.00000 2.09583 A67 2.09086 0.00000 -0.00002 0.00001 -0.00001 2.09085 A68 2.09291 -0.00000 0.00002 -0.00003 -0.00000 2.09291 A69 2.09941 0.00000 -0.00001 0.00001 0.00001 2.09942 A70 2.10732 0.00000 0.00001 -0.00000 0.00001 2.10733 A71 2.07940 -0.00000 0.00001 -0.00000 0.00000 2.07941 A72 2.09646 0.00000 -0.00002 0.00001 -0.00001 2.09645 A73 3.14139 -0.00000 -0.00016 0.00012 -0.00003 3.14136 A74 3.14210 -0.00004 0.00015 -0.00162 -0.00147 3.14063 D1 -0.00641 0.00000 0.00003 0.00004 0.00008 -0.00633 D2 3.08736 -0.00000 0.00008 0.00004 0.00012 3.08748 D3 0.00077 -0.00000 -0.00007 0.00005 -0.00001 0.00075 D4 3.13584 -0.00000 0.00001 0.00001 0.00001 3.13585 D5 -2.91250 0.00001 0.00077 0.00025 0.00102 -2.91148 D6 -0.81372 0.00001 0.00090 0.00015 0.00106 -0.81267 D7 1.27752 0.00001 0.00089 0.00015 0.00104 1.27855 D8 0.00228 0.00000 0.00006 -0.00014 -0.00008 0.00220 D9 3.13670 -0.00000 0.00002 -0.00001 0.00001 3.13671 D10 -0.00411 -0.00000 -0.00002 -0.00001 -0.00003 -0.00415 D11 3.13697 -0.00000 0.00005 0.00000 0.00005 3.13703 D12 -0.00302 -0.00000 0.00005 -0.00022 -0.00016 -0.00319 D13 -3.12082 0.00000 0.00009 -0.00010 -0.00000 -3.12082 D14 0.00044 -0.00000 -0.00007 0.00022 0.00015 0.00060 D15 -3.13411 0.00000 -0.00003 0.00010 0.00006 -3.13404 D16 0.00474 0.00000 -0.00002 0.00015 0.00013 0.00487 D17 -3.13638 0.00000 -0.00009 0.00014 0.00005 -3.13633 D18 3.11991 0.00000 -0.00007 0.00002 -0.00005 3.11986 D19 -0.02120 -0.00000 -0.00014 0.00001 -0.00013 -0.02133 D20 1.79255 -0.00000 -0.00012 -0.00019 -0.00032 1.79223 D21 -0.32337 -0.00000 -0.00019 -0.00015 -0.00034 -0.32371 D22 -2.39813 -0.00000 -0.00014 -0.00014 -0.00027 -2.39841 D23 -1.31999 -0.00000 -0.00007 -0.00004 -0.00012 -1.32011 D24 2.84728 -0.00000 -0.00014 -0.00000 -0.00014 2.84714 D25 0.77251 0.00000 -0.00009 0.00001 -0.00007 0.77244 D26 0.01052 -0.00001 0.00001 -0.00014 -0.00012 0.01040 D27 -3.08530 -0.00000 -0.00003 -0.00013 -0.00016 -3.08546 D28 -0.01015 0.00000 -0.00007 0.00018 0.00011 -0.01004 D29 3.14028 0.00000 -0.00005 0.00011 0.00006 3.14035 D30 1.12801 -0.00002 0.00016 -0.00002 0.00015 1.12816 D31 -0.98179 0.00001 0.00000 0.00025 0.00026 -0.98153 D32 -3.04482 0.00001 -0.00006 0.00018 0.00012 -3.04470 D33 -3.06286 -0.00002 0.00022 -0.00009 0.00013 -3.06273 D34 1.11053 0.00001 0.00006 0.00018 0.00024 1.11076 D35 -0.95250 0.00001 -0.00000 0.00011 0.00010 -0.95240 D36 -0.97707 -0.00002 0.00014 -0.00003 0.00012 -0.97696 D37 -3.08687 0.00001 -0.00001 0.00024 0.00022 -3.08665 D38 1.13328 0.00001 -0.00008 0.00017 0.00009 1.13338 D39 -0.04078 0.00002 -0.00009 0.00038 0.00029 -0.04049 D40 -3.12990 0.00001 -0.00009 0.00019 0.00010 -3.12981 D41 1.99623 0.00000 -0.00000 0.00022 0.00022 1.99645 D42 -1.09290 -0.00000 -0.00000 0.00003 0.00003 -1.09287 D43 -2.18475 -0.00000 0.00004 0.00029 0.00033 -2.18442 D44 1.00931 -0.00001 0.00004 0.00010 0.00014 1.00945 D45 0.12446 0.00001 -0.00017 -0.00008 -0.00025 0.12421 D46 -3.01557 0.00001 -0.00013 -0.00014 -0.00026 -3.01584 D47 -1.91065 0.00000 -0.00003 -0.00017 -0.00020 -1.91085 D48 1.23250 0.00000 0.00001 -0.00022 -0.00021 1.23229 D49 2.26644 -0.00001 -0.00013 -0.00024 -0.00036 2.26607 D50 -0.87360 -0.00001 -0.00008 -0.00030 -0.00037 -0.87397 D51 -3.11071 -0.00000 -0.00010 -0.00007 -0.00017 -3.11087 D52 -0.02477 -0.00000 -0.00001 -0.00000 -0.00001 -0.02478 D53 -0.01960 0.00000 -0.00009 0.00012 0.00002 -0.01957 D54 3.06634 0.00000 -0.00001 0.00019 0.00018 3.06652 D55 0.05196 -0.00000 0.00030 -0.00019 0.00011 0.05207 D56 -3.13137 0.00000 0.00019 0.00014 0.00033 -3.13104 D57 -3.03829 -0.00000 0.00029 -0.00037 -0.00008 -3.03838 D58 0.06156 0.00000 0.00019 -0.00005 0.00014 0.06170 D59 -3.13889 -0.00001 0.00010 -0.00028 -0.00018 -3.13907 D60 -0.04965 -0.00000 -0.00007 -0.00004 -0.00011 -0.04976 D61 0.05633 -0.00001 0.00001 -0.00035 -0.00034 0.05599 D62 -3.13761 -0.00000 -0.00016 -0.00011 -0.00026 -3.13788 D63 -3.11635 0.00001 -0.00002 0.00015 0.00012 -3.11623 D64 0.07896 0.00001 0.00003 0.00016 0.00019 0.07915 D65 0.07830 0.00000 0.00015 -0.00010 0.00005 0.07836 D66 -3.00957 0.00000 0.00020 -0.00009 0.00012 -3.00945 D67 -0.03638 0.00000 -0.00006 0.00017 0.00010 -0.03627 D68 3.04894 0.00000 -0.00012 0.00016 0.00004 3.04897 D69 3.06576 -0.00000 -0.00021 0.00023 0.00002 3.06578 D70 -0.03318 -0.00000 -0.00011 -0.00010 -0.00021 -0.03338 D71 0.06608 0.00000 -0.00006 -0.00003 -0.00008 0.06600 D72 -3.12762 0.00000 -0.00001 -0.00003 -0.00004 -3.12765 D73 -3.07705 0.00001 -0.00010 0.00003 -0.00007 -3.07712 D74 0.01244 0.00000 -0.00005 0.00003 -0.00003 0.01241 D75 0.00509 -0.00000 0.00009 -0.00015 -0.00005 0.00504 D76 3.13732 -0.00000 0.00007 -0.00007 0.00000 3.13732 D77 -3.12937 -0.00000 0.00001 -0.00009 -0.00008 -3.12945 D78 0.00286 -0.00000 -0.00001 -0.00002 -0.00003 0.00283 D79 -3.08618 -0.00000 -0.00029 -0.00024 -0.00052 -3.08671 D80 0.05536 -0.00000 -0.00029 -0.00022 -0.00051 0.05486 D81 0.06528 -0.00001 -0.00026 -0.00032 -0.00058 0.06470 D82 -3.07635 -0.00000 -0.00027 -0.00030 -0.00057 -3.07692 D83 -3.13932 0.00000 -0.00001 0.00000 -0.00000 -3.13932 D84 0.00703 -0.00000 -0.00003 -0.00002 -0.00005 0.00698 D85 0.00231 -0.00000 -0.00000 -0.00001 -0.00001 0.00230 D86 -3.13452 -0.00000 -0.00002 -0.00004 -0.00006 -3.13458 D87 3.13952 -0.00000 0.00001 -0.00001 -0.00000 3.13952 D88 -0.00097 -0.00000 0.00001 -0.00001 0.00001 -0.00096 D89 -0.00211 0.00000 -0.00000 0.00001 0.00001 -0.00210 D90 3.14058 0.00000 0.00001 0.00001 0.00002 3.14060 D91 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00083 D92 -3.14081 0.00000 -0.00001 0.00001 -0.00000 -3.14081 D93 3.13611 0.00000 0.00003 0.00001 0.00004 3.13615 D94 -0.00388 0.00000 0.00002 0.00003 0.00005 -0.00383 D95 -0.00090 0.00000 -0.00001 0.00005 0.00004 -0.00086 D96 3.14125 0.00000 -0.00001 0.00007 0.00006 3.14130 D97 3.13909 0.00000 0.00001 0.00003 0.00003 3.13912 D98 -0.00194 0.00000 0.00000 0.00005 0.00005 -0.00190 D99 0.00110 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14106 -0.00000 0.00001 -0.00002 -0.00001 -3.14107 D101 -3.14105 -0.00000 0.00001 -0.00007 -0.00006 -3.14111 D102 -0.00002 -0.00000 0.00001 -0.00004 -0.00003 -0.00005 D103 0.00042 0.00000 -0.00000 0.00002 0.00002 0.00044 D104 3.14090 0.00000 -0.00001 0.00002 0.00001 3.14092 D105 -3.14060 -0.00000 -0.00000 -0.00001 -0.00001 -3.14062 D106 -0.00012 -0.00000 -0.00001 -0.00001 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003584 0.000006 NO RMS Displacement 0.000719 0.000004 NO Predicted change in Energy=-1.065676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174946 5.330659 7.729425 2 9 0 -0.351722 7.446644 1.378176 3 9 0 2.910661 10.176913 4.807720 4 8 0 2.678309 5.922360 5.014872 5 1 0 1.729234 5.730289 4.975201 6 7 0 5.249752 6.052574 1.655553 7 7 0 4.962890 8.131931 2.522481 8 7 0 4.759536 7.180250 3.477995 9 7 0 1.858711 7.717002 8.755473 10 7 0 -0.058954 9.159533 15.995481 11 6 0 5.252647 7.402909 1.455922 12 6 0 4.932368 5.952853 2.937028 13 6 0 4.385299 7.546632 4.829501 14 6 0 2.868784 7.325498 5.116600 15 6 0 1.982214 8.112138 4.082758 16 6 0 1.173140 7.415756 3.174653 17 6 0 0.427986 8.135312 2.247493 18 6 0 0.414854 9.534344 2.229958 19 6 0 1.244276 10.211605 3.108489 20 6 0 2.017040 9.507516 3.993317 21 6 0 2.513842 7.838925 6.464027 22 6 0 2.175549 7.115607 7.594219 23 6 0 1.752999 5.489382 9.366046 24 6 0 1.629078 6.837081 9.745914 25 6 0 1.269050 7.314933 11.095084 26 6 0 1.086489 6.425095 12.167350 27 6 0 0.745172 6.894804 13.428943 28 6 0 0.580671 8.274200 13.639720 29 6 0 0.762897 9.173218 12.574529 30 6 0 1.103706 8.693297 11.317552 31 6 0 0.228202 8.762918 14.939721 32 1 0 5.479944 7.860116 0.502641 33 1 0 4.817357 5.042986 3.506835 34 1 0 1.145852 6.334237 3.136022 35 1 0 -0.282602 10.039717 1.563446 36 1 0 2.515224 8.915567 6.590176 37 1 0 1.607431 4.610979 9.978514 38 1 0 1.213190 5.357418 12.029109 39 1 0 0.606957 6.201500 14.250721 40 1 0 0.636362 10.237566 12.737633 41 1 0 1.244774 9.381375 10.492902 42 1 0 4.637888 8.595246 4.965648 43 1 0 4.952998 6.937114 5.536148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155404 0.000000 3 F 5.706471 5.464365 0.000000 4 O 2.823523 4.972936 4.265926 0.000000 5 H 2.818530 4.496092 4.603943 0.969127 0.000000 6 N 6.845985 5.779004 5.693652 4.232529 4.849533 7 N 6.536973 5.479430 3.689974 4.039001 4.715956 8 N 5.308083 5.532194 3.763841 2.876767 3.677872 9 N 2.616755 7.706077 4.768912 4.229016 4.272500 10 N 9.379673 14.720235 11.619797 11.770542 11.679209 11 C 7.288573 5.605079 4.941108 4.635231 5.253324 12 C 5.563953 5.708155 5.042764 3.065803 3.803123 13 C 4.266820 5.861827 3.015528 2.363565 3.221027 14 C 3.359710 4.935802 2.868402 1.419657 1.965518 15 C 4.590419 3.633855 2.377159 2.479619 2.556102 16 C 5.108541 2.356584 3.648270 2.807520 2.528243 17 C 6.400744 1.355699 4.109328 4.197558 3.862353 18 C 7.142340 2.381525 3.645107 5.091700 4.871837 19 C 6.785486 3.631281 2.380216 4.907990 4.878728 20 C 5.606208 4.086219 1.381993 3.786052 3.913358 21 C 2.829749 5.850746 2.892578 2.408385 2.697881 22 C 1.790061 6.718324 4.204350 2.886111 2.996258 23 C 1.697575 8.489216 6.640140 4.469494 4.397513 24 C 2.575560 8.620567 6.097762 4.931567 4.898441 25 C 4.010692 9.852033 7.100477 6.394861 6.338442 26 C 4.698692 10.932442 8.459781 7.344696 7.254163 27 C 6.080733 12.113162 9.475604 8.687880 8.590125 28 C 6.792476 12.324758 9.330241 9.182550 9.102998 29 C 6.343041 11.383398 8.120567 8.448981 8.398652 30 C 5.032846 10.122431 6.916944 7.062665 7.028237 31 C 8.219402 13.637609 10.576030 10.610109 10.523383 32 H 8.339518 5.911502 5.522904 5.653697 6.213516 33 H 4.989525 6.085076 5.628943 2.760979 3.487834 34 H 4.813061 2.563240 4.547009 2.459298 2.021798 35 H 8.138431 2.600601 4.554236 6.134489 5.853095 36 H 3.776935 6.127157 2.219125 3.386364 3.656763 37 H 2.428665 9.265262 7.708122 5.244448 5.128434 38 H 4.406015 10.966138 8.846321 7.187854 7.082581 39 H 6.763450 12.968109 10.501487 9.469388 9.355043 40 H 7.178239 11.738945 8.249827 9.079184 9.042415 41 H 4.991024 9.453582 5.977404 6.635406 6.634015 42 H 4.935795 6.251836 2.347323 3.314618 4.082688 43 H 3.886995 6.759320 3.898467 2.544733 3.487655 6 7 8 9 10 6 N 0.000000 7 N 2.271030 0.000000 8 N 2.198468 1.363838 0.000000 9 N 8.042285 6.975549 6.046045 0.000000 10 N 15.603496 14.415152 13.558129 7.627323 0.000000 11 C 1.365015 1.324002 2.093207 8.056110 15.578755 12 C 1.323954 2.218368 1.352412 6.812774 14.342918 13 C 3.612954 2.449189 1.449433 4.671823 12.125673 14 C 4.389555 3.430024 2.506206 3.796699 11.414263 15 C 4.561790 3.364414 2.991266 4.691018 12.131627 16 C 4.559023 3.911577 3.606898 5.630836 12.997402 17 C 5.285605 4.543235 4.603109 6.676508 13.794684 18 C 5.985725 4.768329 5.096629 6.926024 13.778774 19 C 5.954191 4.300760 4.656468 6.203950 12.995377 20 C 5.277518 3.568421 3.633595 5.090102 12.185351 21 C 5.813577 4.649674 3.793861 2.386375 9.960517 22 C 6.771153 5.875773 4.860501 1.345575 8.930389 23 C 8.485055 8.007549 6.824034 2.312199 7.791187 24 C 8.898240 8.060330 7.014581 1.344606 6.877523 25 C 10.322029 9.370243 8.379838 2.446046 5.401855 26 C 11.312356 10.533910 9.463953 3.729109 4.841878 27 C 12.633816 11.758849 10.733963 4.874146 3.516068 28 C 13.052057 11.950610 11.041752 5.079342 2.596642 29 C 12.210418 10.943851 10.133705 4.231614 3.518315 30 C 10.840541 9.620899 8.781404 2.843841 4.842745 31 C 14.457906 13.304257 12.426141 6.480541 1.163784 32 H 2.156247 2.102613 3.135911 9.013492 16.504423 33 H 2.152552 3.245260 2.138241 6.591824 14.024644 34 H 4.371855 4.263557 3.727117 5.830818 13.221179 35 H 6.820024 5.663442 6.104523 7.855284 14.460581 36 H 6.326521 4.811579 4.211167 2.560484 9.754265 37 H 9.198716 8.902169 7.667702 3.347588 7.724641 38 H 11.152925 10.589340 9.435085 4.086688 5.639729 39 H 13.424454 12.659080 11.586780 5.836213 3.498227 40 H 12.712593 11.291673 10.587192 4.868776 3.501313 41 H 10.257656 8.883305 8.149075 2.483086 5.659266 42 H 4.218565 2.507858 2.056726 4.780995 12.001498 43 H 3.991177 3.241893 2.081474 4.532868 11.809168 11 12 13 14 15 11 C 0.000000 12 C 2.097359 0.000000 13 C 3.486256 2.533943 0.000000 14 C 4.369137 3.300464 1.559213 0.000000 15 C 4.254292 3.831267 2.579193 1.572779 0.000000 16 C 4.426802 4.040834 3.615745 2.579634 1.401500 17 C 4.943718 5.052528 4.761684 3.852929 2.405070 18 C 5.342882 5.808180 5.145197 4.385598 2.812856 19 C 5.165925 5.636344 4.464301 3.873131 2.429303 20 C 4.619188 4.717045 3.186365 2.597774 1.398675 21 C 5.724708 4.673998 2.501892 1.484975 2.455141 22 C 6.872391 5.535474 3.565451 2.581323 3.655244 23 C 8.858848 7.187174 5.633961 4.761732 5.902924 24 C 9.065009 7.619351 5.680787 4.817258 5.815653 25 C 10.430256 9.045941 7.001587 6.188824 7.093438 26 C 11.534629 10.010626 8.123055 7.328054 8.307169 27 C 12.803466 11.335791 9.360866 8.590127 9.505964 28 C 13.077899 11.784461 9.624162 8.875757 9.660544 29 C 12.120861 10.983472 8.703622 7.966777 8.644235 30 C 10.776389 9.612589 7.360604 6.590765 7.311071 31 C 14.453633 13.194327 10.998970 10.272904 11.016974 32 H 1.081409 3.140657 4.474174 5.328469 5.011473 33 H 3.156732 1.079707 2.864326 3.405604 4.217750 34 H 4.564051 3.810873 3.851207 2.806026 2.180996 35 H 6.132152 6.766467 6.218672 5.470202 3.897677 36 H 6.011837 5.288264 2.910522 2.196531 2.686399 37 H 9.680756 7.901794 6.545757 5.709451 6.867205 38 H 11.501892 9.841380 8.166351 7.375440 8.445376 39 H 13.665017 12.114894 10.239367 9.476888 10.436922 40 H 12.514886 11.526764 9.156102 8.458369 9.013081 41 H 10.081884 9.079887 6.730772 5.980691 6.576073 42 H 3.757363 3.344287 1.087165 2.182837 2.839981 43 H 4.117645 2.779320 1.092311 2.161206 3.509783 16 17 18 19 20 16 C 0.000000 17 C 1.390194 0.000000 18 C 2.440463 1.399204 0.000000 19 C 2.797535 2.391367 1.385078 0.000000 20 C 2.399549 2.730557 2.382678 1.369608 0.000000 21 C 3.577225 4.713576 5.020711 4.301284 3.022485 22 C 4.541748 5.716752 6.142119 5.529398 4.325834 23 C 6.510031 7.709111 8.311203 7.855902 6.714263 24 C 6.612429 7.704177 8.077077 7.455930 6.354062 25 C 7.921654 8.925261 9.178557 8.495706 7.470074 26 C 9.047514 10.087716 10.434092 9.819649 8.785331 27 C 10.276431 11.254523 11.510585 10.851822 9.872940 28 C 10.516918 11.394096 11.480336 10.728501 9.830427 29 C 9.571554 10.384463 10.356722 9.534982 8.678814 30 C 8.242799 9.112294 9.152390 8.349475 7.425735 31 C 11.879587 12.709306 12.734520 11.962823 11.116569 32 H 5.087795 5.351871 5.607299 5.500984 5.185601 33 H 4.361273 5.514980 6.417534 6.296046 5.292492 34 H 1.082554 2.132765 3.405290 3.878715 3.400533 35 H 3.405927 2.144671 1.089075 2.179005 3.387604 36 H 3.964393 4.881009 4.879133 3.926470 2.709661 37 H 7.372103 8.577919 9.257531 8.871084 7.743799 38 H 9.090641 10.198688 10.682107 10.155863 9.079836 39 H 11.156804 12.159323 12.475716 11.859024 10.868873 40 H 9.985056 10.700745 10.533510 9.648350 8.882697 41 H 7.577965 8.378937 8.305926 7.430938 6.546519 42 H 4.074719 5.032214 5.118586 4.192643 2.940494 43 H 4.482530 5.720722 6.186376 5.510937 4.196086 21 22 23 24 25 21 C 0.000000 22 C 1.383822 0.000000 23 C 3.810636 2.441829 0.000000 24 C 3.543625 2.237409 1.405684 0.000000 25 C 4.823978 3.621813 2.560550 1.475880 0.000000 26 C 6.046829 4.751461 3.027721 2.515449 1.405309 27 C 7.247732 6.011551 4.415661 3.788050 2.428550 28 C 7.444271 6.358778 5.233913 4.280910 2.805214 29 C 6.494950 5.570712 4.984507 3.769465 2.428614 30 C 5.125928 4.183439 3.807233 2.488292 1.405957 31 C 8.826964 7.775744 6.641302 5.713749 4.238072 32 H 6.658553 7.858994 9.903052 10.065479 11.411779 33 H 4.676370 5.289765 6.627210 7.232566 8.679502 34 H 3.900142 4.641804 6.316297 6.646581 8.020201 35 H 6.056342 7.138848 9.259038 8.992452 10.034152 36 H 1.084008 2.088860 4.474951 3.881242 4.940565 37 H 4.857245 3.504395 1.080694 2.238326 2.944928 38 H 6.230546 4.866787 2.720425 2.752334 2.169651 39 H 8.182296 6.899644 5.067600 4.662829 3.411179 40 H 6.973990 6.210510 5.929564 4.636719 3.411751 41 H 4.496834 3.795051 4.083590 2.679386 2.152532 42 H 2.707163 3.893819 6.110031 5.915659 7.110433 43 H 2.761105 3.461464 5.196541 5.364753 6.679520 26 27 28 29 30 26 C 0.000000 27 C 1.388792 0.000000 28 C 2.417212 1.405069 0.000000 29 C 2.796907 2.433415 1.405728 0.000000 30 C 2.422229 2.796622 2.416955 1.387972 0.000000 31 C 3.726676 2.457551 1.432858 2.459345 3.727125 32 H 12.546998 13.799970 14.027016 13.027096 11.696493 33 H 9.530693 10.883940 11.448388 10.757348 9.387399 34 H 9.031980 10.315960 10.696287 9.863665 8.514950 35 H 11.286393 12.318150 12.235141 11.094496 9.943706 36 H 6.272846 7.347470 7.338250 6.240955 4.938610 37 H 2.890225 4.226679 5.279948 5.316630 4.325746 38 H 1.084019 2.131228 3.391425 3.880795 3.412680 39 H 2.149507 1.084017 2.161041 3.415413 3.880630 40 H 3.881079 3.415231 2.161404 1.084182 2.149374 41 H 3.401238 3.879816 3.401372 2.146789 1.083235 42 H 8.317842 9.469536 9.581419 8.558310 7.269576 43 H 7.693172 8.944485 9.304457 8.490931 7.164207 31 32 33 34 35 31 C 0.000000 32 H 15.389123 0.000000 33 H 12.868920 4.171381 0.000000 34 H 12.085855 5.295976 3.909576 0.000000 35 H 13.446779 6.251632 7.399571 4.271306 0.000000 36 H 8.658445 6.852855 5.459275 4.524337 5.861702 37 H 6.614714 10.739898 7.236911 7.071235 10.191015 38 H 4.586861 12.543051 9.258403 8.946827 11.562500 39 H 2.679373 14.680146 11.597444 11.128547 13.284960 40 H 2.681486 13.371895 11.387362 10.377211 11.213657 41 H 4.603271 10.957017 8.966053 7.963575 9.083033 42 H 10.906675 4.600859 3.844333 4.544669 6.154079 43 H 10.681031 5.144492 2.779250 4.540752 7.267737 36 37 38 39 40 36 H 0.000000 37 H 5.552873 0.000000 38 H 6.628552 2.217552 0.000000 39 H 8.348149 4.667168 2.452662 0.000000 40 H 6.562701 6.341466 4.964935 4.310467 0.000000 41 H 4.130653 4.811735 4.307337 4.963831 2.478315 42 H 2.692099 7.084269 8.491440 10.401490 8.894559 43 H 3.311795 6.028128 7.657685 9.765909 9.021514 41 42 43 41 H 0.000000 42 H 6.533128 0.000000 43 H 6.655430 1.781619 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098938 0.0578005 0.0546254 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4966940406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000812 -0.000508 0.000306 Rot= 1.000000 0.000010 -0.000001 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2752 1731. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780951 A.U. after 8 cycles NFock= 8 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 0.000001001 0.000006599 0.000004965 2 9 -0.000001426 0.000002472 -0.000004494 3 9 -0.000007094 -0.000010916 -0.000008044 4 8 0.000025075 0.000019755 -0.000008534 5 1 -0.000022712 -0.000003404 -0.000005085 6 7 0.000012538 0.000001969 -0.000005772 7 7 0.000015297 0.000008629 0.000008433 8 7 -0.000003167 -0.000001394 -0.000018722 9 7 -0.000004564 0.000005559 0.000004130 10 7 0.000032225 -0.000001214 -0.000003888 11 6 -0.000026014 -0.000008841 0.000004767 12 6 -0.000002278 0.000005485 0.000014486 13 6 -0.000013409 0.000007986 0.000000290 14 6 0.000001425 -0.000033541 0.000013476 15 6 -0.000003770 0.000019798 0.000002549 16 6 -0.000002100 -0.000010231 0.000000449 17 6 0.000001070 0.000019822 0.000012424 18 6 0.000001361 -0.000022998 -0.000000984 19 6 -0.000011731 0.000014667 -0.000016968 20 6 0.000021928 -0.000008781 0.000028211 21 6 0.000005753 0.000009469 -0.000018392 22 6 -0.000005040 -0.000016416 0.000011258 23 6 0.000004639 -0.000003222 -0.000005212 24 6 -0.000003197 0.000007100 0.000005457 25 6 0.000005092 0.000003320 -0.000006691 26 6 -0.000005077 0.000006795 -0.000001151 27 6 0.000005651 0.000008373 -0.000008360 28 6 0.000026111 -0.000000245 -0.000002528 29 6 0.000004132 -0.000008746 0.000005961 30 6 0.000001165 -0.000005825 -0.000002761 31 6 -0.000058132 0.000000873 0.000007879 32 1 0.000000800 0.000000227 -0.000002589 33 1 -0.000002016 -0.000007423 -0.000001640 34 1 -0.000002397 -0.000002451 -0.000009546 35 1 -0.000001934 0.000005326 -0.000000670 36 1 0.000003329 0.000004895 0.000004284 37 1 0.000000515 -0.000005229 0.000001812 38 1 -0.000000966 -0.000007848 -0.000002795 39 1 0.000000878 -0.000003138 0.000004204 40 1 0.000001404 0.000003496 0.000002499 41 1 0.000000732 0.000001386 -0.000001915 42 1 0.000000233 0.000006497 0.000000242 43 1 0.000004669 -0.000008639 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058132 RMS 0.000011284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050693 RMS 0.000006623 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= -7.01D-08 DEPred=-1.07D-07 R= 6.57D-01 Trust test= 6.57D-01 RLast= 3.00D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00419 0.00867 0.01077 0.01088 Eigenvalues --- 0.01198 0.01460 0.01500 0.01593 0.01687 Eigenvalues --- 0.01733 0.01759 0.01940 0.01971 0.01994 Eigenvalues --- 0.02019 0.02023 0.02077 0.02084 0.02093 Eigenvalues --- 0.02128 0.02129 0.02145 0.02162 0.02166 Eigenvalues --- 0.02194 0.02240 0.02267 0.02297 0.02356 Eigenvalues --- 0.02401 0.02447 0.02451 0.03309 0.03934 Eigenvalues --- 0.04426 0.05489 0.05602 0.07075 0.07580 Eigenvalues --- 0.07915 0.08180 0.09411 0.12389 0.13099 Eigenvalues --- 0.15693 0.15845 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16072 0.16126 Eigenvalues --- 0.16281 0.17664 0.20144 0.22016 0.22111 Eigenvalues --- 0.22843 0.22886 0.23101 0.23561 0.23708 Eigenvalues --- 0.23871 0.24065 0.24481 0.24820 0.24966 Eigenvalues --- 0.25005 0.25030 0.25141 0.25770 0.25811 Eigenvalues --- 0.26074 0.27084 0.29583 0.32348 0.33255 Eigenvalues --- 0.34377 0.34553 0.34998 0.35059 0.35248 Eigenvalues --- 0.35368 0.35392 0.35426 0.35543 0.35622 Eigenvalues --- 0.35857 0.35894 0.36088 0.36814 0.37681 Eigenvalues --- 0.38717 0.40284 0.40652 0.41158 0.41889 Eigenvalues --- 0.42677 0.43408 0.43829 0.44691 0.44880 Eigenvalues --- 0.45447 0.45905 0.46085 0.46183 0.47600 Eigenvalues --- 0.48267 0.49188 0.50501 0.50621 0.51723 Eigenvalues --- 0.52379 0.53078 0.53893 0.54558 0.55027 Eigenvalues --- 0.58648 0.63724 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.07304575D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83831 0.50981 -0.18016 -0.13050 -0.03391 RFO-DIIS coefs: -0.00165 -0.00031 -0.00158 Iteration 1 RMS(Cart)= 0.00041971 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38273 -0.00001 0.00004 -0.00007 -0.00003 3.38269 R2 3.20795 -0.00000 0.00001 -0.00006 -0.00005 3.20790 R3 2.56190 0.00000 -0.00003 0.00005 0.00002 2.56192 R4 2.61159 -0.00001 -0.00003 0.00003 0.00000 2.61159 R5 1.83139 0.00002 -0.00006 0.00006 0.00001 1.83139 R6 2.68276 -0.00002 0.00015 -0.00016 -0.00001 2.68275 R7 2.57950 -0.00000 0.00003 -0.00002 0.00001 2.57951 R8 2.50191 0.00000 -0.00004 0.00007 0.00003 2.50194 R9 2.57728 -0.00000 -0.00001 0.00002 0.00001 2.57729 R10 2.50200 0.00000 -0.00002 0.00001 -0.00000 2.50200 R11 2.55569 -0.00000 0.00002 -0.00005 -0.00002 2.55567 R12 2.73903 -0.00000 -0.00002 0.00003 0.00001 2.73905 R13 2.54277 0.00000 -0.00002 0.00003 0.00001 2.54278 R14 2.54094 -0.00001 0.00003 -0.00004 -0.00001 2.54092 R15 2.19923 -0.00001 0.00001 -0.00001 -0.00000 2.19923 R16 2.04357 0.00000 -0.00002 0.00003 0.00001 2.04358 R17 2.04035 0.00001 -0.00002 0.00003 0.00001 2.04036 R18 2.94649 -0.00001 -0.00001 0.00000 -0.00001 2.94648 R19 2.05444 0.00001 -0.00001 0.00001 0.00001 2.05445 R20 2.06417 0.00001 -0.00003 0.00004 0.00001 2.06418 R21 2.97212 0.00000 -0.00005 -0.00003 -0.00007 2.97205 R22 2.80620 -0.00000 -0.00001 0.00002 0.00001 2.80620 R23 2.64845 0.00001 -0.00002 0.00003 0.00001 2.64846 R24 2.64311 -0.00001 0.00005 -0.00004 0.00001 2.64313 R25 2.62709 0.00000 0.00001 -0.00000 0.00000 2.62709 R26 2.04573 0.00000 -0.00001 0.00002 0.00001 2.04574 R27 2.64411 -0.00002 0.00006 -0.00009 -0.00003 2.64408 R28 2.61742 -0.00000 -0.00003 0.00006 0.00003 2.61745 R29 2.05805 0.00000 -0.00001 0.00002 0.00001 2.05806 R30 2.58818 0.00002 -0.00006 0.00009 0.00003 2.58821 R31 2.61504 0.00001 -0.00003 0.00003 0.00000 2.61505 R32 2.04848 0.00001 -0.00000 0.00001 0.00001 2.04849 R33 2.65636 0.00001 -0.00003 0.00006 0.00003 2.65639 R34 2.04221 0.00001 -0.00001 0.00002 0.00001 2.04223 R35 2.78901 -0.00001 0.00003 -0.00006 -0.00003 2.78898 R36 2.65565 -0.00000 0.00001 -0.00002 -0.00001 2.65564 R37 2.65687 -0.00000 0.00002 -0.00003 -0.00001 2.65686 R38 2.62444 -0.00000 -0.00000 0.00002 0.00001 2.62445 R39 2.04850 0.00001 -0.00003 0.00003 0.00001 2.04851 R40 2.65520 -0.00000 0.00001 -0.00002 -0.00001 2.65518 R41 2.04849 0.00000 -0.00001 0.00002 0.00000 2.04850 R42 2.65644 -0.00000 0.00001 -0.00002 -0.00000 2.65644 R43 2.70771 0.00001 -0.00003 0.00005 0.00002 2.70773 R44 2.62289 0.00000 -0.00002 0.00003 0.00001 2.62290 R45 2.04881 0.00000 -0.00001 0.00001 0.00000 2.04881 R46 2.04702 0.00000 -0.00001 0.00002 0.00001 2.04702 A1 1.55047 -0.00000 -0.00001 0.00002 0.00001 1.55047 A2 1.90732 -0.00000 0.00003 -0.00004 -0.00002 1.90731 A3 1.78910 -0.00000 -0.00007 0.00009 0.00002 1.78912 A4 1.78523 -0.00001 -0.00007 0.00009 0.00002 1.78525 A5 1.91133 0.00001 0.00003 -0.00002 0.00000 1.91133 A6 2.11225 -0.00000 -0.00004 0.00007 0.00003 2.11228 A7 2.25930 -0.00001 0.00001 -0.00005 -0.00003 2.25927 A8 1.96431 -0.00000 0.00001 -0.00001 -0.00000 1.96431 A9 2.01133 0.00001 0.00009 -0.00012 -0.00003 2.01130 A10 2.15030 -0.00000 -0.00004 0.00004 0.00000 2.15030 A11 2.12153 -0.00000 -0.00005 0.00007 0.00002 2.12156 A12 1.92778 -0.00000 0.00003 -0.00004 -0.00001 1.92776 A13 2.21407 -0.00000 0.00002 -0.00000 0.00001 2.21408 A14 2.14134 0.00001 -0.00004 0.00004 -0.00000 2.14134 A15 1.96813 -0.00001 0.00001 -0.00003 -0.00002 1.96812 A16 1.87611 0.00000 0.00001 -0.00001 -0.00000 1.87611 A17 1.90496 -0.00000 0.00003 -0.00005 -0.00003 1.90493 A18 1.91741 -0.00000 0.00004 -0.00001 0.00002 1.91743 A19 1.88308 0.00000 -0.00003 0.00005 0.00002 1.88310 A20 1.91395 0.00000 -0.00006 0.00006 -0.00000 1.91394 A21 1.83120 -0.00000 -0.00000 -0.00000 -0.00001 1.83120 A22 1.95153 -0.00000 0.00014 -0.00018 -0.00003 1.95150 A23 1.95484 0.00002 -0.00020 0.00026 0.00006 1.95490 A24 1.93509 0.00000 0.00005 -0.00003 0.00002 1.93511 A25 1.92892 -0.00000 -0.00001 -0.00000 -0.00002 1.92890 A26 1.86375 -0.00001 0.00002 -0.00004 -0.00002 1.86373 A27 2.09765 0.00001 0.00010 -0.00008 0.00002 2.09767 A28 2.12584 -0.00002 -0.00005 0.00006 0.00001 2.12585 A29 2.05856 0.00000 -0.00004 0.00002 -0.00003 2.05853 A30 2.07646 -0.00001 0.00007 -0.00007 -0.00000 2.07646 A31 2.13422 0.00001 -0.00001 0.00005 0.00004 2.13426 A32 2.07121 -0.00000 -0.00005 0.00001 -0.00004 2.07117 A33 2.06349 0.00000 -0.00002 0.00001 -0.00000 2.06349 A34 2.08804 -0.00001 0.00006 -0.00006 0.00000 2.08804 A35 2.13048 0.00001 -0.00005 0.00005 0.00001 2.13049 A36 2.06615 0.00000 -0.00004 0.00008 0.00004 2.06619 A37 2.06879 0.00000 -0.00000 -0.00003 -0.00003 2.06876 A38 2.14692 -0.00000 0.00004 -0.00005 -0.00001 2.14691 A39 2.09010 -0.00001 0.00008 -0.00016 -0.00008 2.09002 A40 2.05065 -0.00000 -0.00001 -0.00002 -0.00004 2.05061 A41 2.09041 0.00001 0.00003 -0.00006 -0.00002 2.09039 A42 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0.00002 0.00000 2.06882 A61 2.09103 0.00000 -0.00002 0.00002 0.00001 2.09103 A62 2.09865 -0.00000 -0.00001 0.00000 -0.00000 2.09864 A63 2.09351 -0.00000 0.00002 -0.00002 -0.00000 2.09351 A64 2.09325 -0.00000 0.00002 -0.00003 -0.00000 2.09324 A65 2.09411 0.00000 -0.00001 0.00002 0.00000 2.09411 A66 2.09583 0.00000 -0.00001 0.00001 -0.00000 2.09583 A67 2.09085 0.00000 -0.00002 0.00002 -0.00000 2.09085 A68 2.09291 -0.00000 0.00002 -0.00002 -0.00000 2.09291 A69 2.09942 0.00000 -0.00001 0.00001 0.00000 2.09942 A70 2.10733 -0.00000 0.00001 -0.00001 0.00000 2.10733 A71 2.07941 0.00000 0.00001 -0.00000 0.00000 2.07941 A72 2.09645 0.00000 -0.00001 0.00001 -0.00000 2.09644 A73 3.14136 0.00000 -0.00008 0.00009 0.00001 3.14137 A74 3.14063 0.00005 0.00056 0.00060 0.00116 3.14179 D1 -0.00633 0.00000 -0.00005 0.00011 0.00006 -0.00628 D2 3.08748 -0.00000 0.00005 0.00001 0.00006 3.08754 D3 0.00075 0.00000 0.00001 -0.00003 -0.00002 0.00073 D4 3.13585 0.00000 0.00003 -0.00002 0.00001 3.13587 D5 -2.91148 0.00000 0.00042 0.00011 0.00053 -2.91094 D6 -0.81267 0.00000 0.00056 -0.00003 0.00053 -0.81214 D7 1.27855 0.00000 0.00055 -0.00002 0.00053 1.27908 D8 0.00220 0.00001 -0.00003 0.00020 0.00017 0.00237 D9 3.13671 -0.00000 0.00002 -0.00005 -0.00003 3.13668 D10 -0.00415 -0.00000 0.00004 -0.00012 -0.00009 -0.00423 D11 3.13703 -0.00000 0.00007 -0.00014 -0.00007 3.13696 D12 -0.00319 0.00001 0.00002 0.00010 0.00012 -0.00307 D13 -3.12082 0.00001 0.00004 0.00012 0.00016 -3.12065 D14 0.00060 -0.00001 0.00001 -0.00019 -0.00019 0.00041 D15 -3.13404 0.00000 -0.00004 0.00006 0.00002 -3.13402 D16 0.00487 -0.00000 -0.00004 0.00002 -0.00002 0.00485 D17 -3.13633 -0.00000 -0.00007 0.00003 -0.00004 -3.13636 D18 3.11986 -0.00000 -0.00007 0.00000 -0.00007 3.11980 D19 -0.02133 -0.00000 -0.00010 0.00002 -0.00008 -0.02141 D20 1.79223 -0.00000 -0.00008 -0.00006 -0.00015 1.79209 D21 -0.32371 0.00000 -0.00014 -0.00002 -0.00016 -0.32387 D22 -2.39841 -0.00000 -0.00009 -0.00006 -0.00015 -2.39855 D23 -1.32011 -0.00000 -0.00005 -0.00004 -0.00010 -1.32020 D24 2.84714 -0.00000 -0.00011 -0.00000 -0.00011 2.84703 D25 0.77244 -0.00000 -0.00006 -0.00004 -0.00010 0.77234 D26 0.01040 -0.00000 0.00008 -0.00015 -0.00008 0.01032 D27 -3.08546 -0.00000 -0.00001 -0.00007 -0.00008 -3.08554 D28 -0.01004 0.00000 -0.00007 0.00013 0.00006 -0.00998 D29 3.14035 0.00000 -0.00006 0.00011 0.00005 3.14039 D30 1.12816 -0.00001 0.00010 -0.00007 0.00003 1.12819 D31 -0.98153 -0.00000 -0.00010 0.00016 0.00007 -0.98147 D32 -3.04470 0.00001 -0.00015 0.00024 0.00009 -3.04461 D33 -3.06273 -0.00001 0.00014 -0.00011 0.00004 -3.06270 D34 1.11076 -0.00000 -0.00005 0.00012 0.00007 1.11083 D35 -0.95240 0.00001 -0.00010 0.00019 0.00009 -0.95231 D36 -0.97696 -0.00000 0.00008 -0.00002 0.00006 -0.97690 D37 -3.08665 -0.00000 -0.00012 0.00021 0.00009 -3.08655 D38 1.13338 0.00001 -0.00017 0.00029 0.00012 1.13349 D39 -0.04049 0.00000 -0.00006 0.00010 0.00004 -0.04045 D40 -3.12981 0.00000 -0.00005 0.00008 0.00003 -3.12978 D41 1.99645 0.00000 0.00006 -0.00004 0.00002 1.99646 D42 -1.09287 0.00000 0.00007 -0.00006 0.00001 -1.09286 D43 -2.18442 -0.00001 0.00008 -0.00008 -0.00000 -2.18442 D44 1.00945 -0.00001 0.00010 -0.00011 -0.00001 1.00944 D45 0.12421 0.00000 -0.00028 0.00017 -0.00011 0.12410 D46 -3.01584 0.00000 -0.00020 0.00009 -0.00011 -3.01595 D47 -1.91085 -0.00000 -0.00014 0.00002 -0.00012 -1.91097 D48 1.23229 -0.00000 -0.00006 -0.00007 -0.00013 1.23217 D49 2.26607 0.00000 -0.00021 0.00008 -0.00012 2.26595 D50 -0.87397 0.00000 -0.00012 -0.00000 -0.00013 -0.87410 D51 -3.11087 0.00000 -0.00007 0.00003 -0.00005 -3.11092 D52 -0.02478 -0.00000 0.00001 -0.00004 -0.00003 -0.02481 D53 -0.01957 -0.00000 -0.00009 0.00005 -0.00004 -0.01961 D54 3.06652 -0.00000 -0.00000 -0.00002 -0.00002 3.06650 D55 0.05207 0.00000 0.00024 -0.00016 0.00009 0.05215 D56 -3.13104 -0.00000 0.00016 -0.00008 0.00008 -3.13096 D57 -3.03838 0.00000 0.00025 -0.00017 0.00008 -3.03830 D58 0.06170 -0.00000 0.00017 -0.00009 0.00008 0.06178 D59 -3.13907 -0.00000 0.00010 -0.00020 -0.00010 -3.13917 D60 -0.04976 0.00000 -0.00006 0.00006 -0.00000 -0.04976 D61 0.05599 0.00000 0.00002 -0.00014 -0.00012 0.05587 D62 -3.13788 0.00000 -0.00015 0.00012 -0.00003 -3.13790 D63 -3.11623 0.00000 -0.00003 0.00015 0.00012 -3.11611 D64 0.07915 0.00000 -0.00000 0.00011 0.00011 0.07926 D65 0.07836 -0.00000 0.00014 -0.00011 0.00002 0.07838 D66 -3.00945 -0.00000 0.00017 -0.00015 0.00002 -3.00944 D67 -0.03627 -0.00000 -0.00006 0.00007 0.00001 -0.03627 D68 3.04897 0.00000 -0.00009 0.00011 0.00002 3.04899 D69 3.06578 -0.00000 -0.00018 0.00012 -0.00006 3.06572 D70 -0.03338 0.00000 -0.00009 0.00003 -0.00006 -0.03344 D71 0.06600 0.00000 -0.00012 0.00017 0.00005 0.06605 D72 -3.12765 0.00000 -0.00002 0.00007 0.00006 -3.12760 D73 -3.07712 0.00000 -0.00020 0.00026 0.00006 -3.07706 D74 0.01241 0.00000 -0.00010 0.00016 0.00006 0.01247 D75 0.00504 -0.00000 0.00003 -0.00005 -0.00002 0.00503 D76 3.13732 -0.00000 0.00003 -0.00003 0.00000 3.13732 D77 -3.12945 -0.00000 0.00001 -0.00006 -0.00005 -3.12950 D78 0.00283 -0.00000 -0.00000 -0.00003 -0.00004 0.00279 D79 -3.08671 -0.00000 -0.00018 -0.00025 -0.00043 -3.08714 D80 0.05486 -0.00000 -0.00019 -0.00021 -0.00040 0.05445 D81 0.06470 -0.00000 -0.00017 -0.00028 -0.00045 0.06426 D82 -3.07692 -0.00000 -0.00019 -0.00023 -0.00042 -3.07734 D83 -3.13932 0.00000 -0.00001 0.00001 0.00000 -3.13932 D84 0.00698 -0.00000 -0.00003 -0.00001 -0.00004 0.00694 D85 0.00230 -0.00000 0.00000 -0.00003 -0.00003 0.00227 D86 -3.13458 -0.00000 -0.00001 -0.00005 -0.00006 -3.13464 D87 3.13952 -0.00000 0.00001 -0.00001 -0.00000 3.13952 D88 -0.00096 -0.00000 0.00002 -0.00002 -0.00000 -0.00097 D89 -0.00210 0.00000 -0.00000 0.00003 0.00002 -0.00208 D90 3.14060 0.00000 0.00000 0.00002 0.00002 3.14062 D91 -0.00083 0.00000 0.00001 0.00002 0.00003 -0.00081 D92 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D93 3.13615 0.00000 0.00002 0.00004 0.00006 3.13621 D94 -0.00383 0.00000 0.00001 0.00002 0.00003 -0.00380 D95 -0.00086 -0.00000 -0.00002 -0.00001 -0.00002 -0.00088 D96 3.14130 -0.00000 -0.00002 -0.00004 -0.00006 3.14124 D97 3.13912 -0.00000 -0.00000 0.00001 0.00001 3.13914 D98 -0.00190 -0.00000 -0.00001 -0.00002 -0.00002 -0.00192 D99 0.00105 0.00000 0.00001 0.00001 0.00002 0.00107 D100 -3.14107 0.00000 0.00001 -0.00001 0.00000 -3.14107 D101 -3.14111 0.00000 0.00002 0.00003 0.00006 -3.14105 D102 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00001 D103 0.00044 -0.00000 -0.00001 -0.00002 -0.00002 0.00042 D104 3.14092 -0.00000 -0.00001 -0.00001 -0.00002 3.14090 D105 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00015 0.00000 -0.00001 0.00001 -0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002384 0.000006 NO RMS Displacement 0.000420 0.000004 NO Predicted change in Energy=-5.160708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175094 5.330496 7.729573 2 9 0 -0.351723 7.446453 1.378367 3 9 0 2.910685 10.176740 4.807830 4 8 0 2.678602 5.922218 5.014774 5 1 0 1.729549 5.730120 4.974638 6 7 0 5.249766 6.052955 1.655317 7 7 0 4.962700 8.132198 2.522405 8 7 0 4.759623 7.180428 3.477896 9 7 0 1.858875 7.716880 8.755507 10 7 0 -0.058393 9.159910 15.995495 11 6 0 5.252292 7.403299 1.455718 12 6 0 4.932583 5.953100 2.936846 13 6 0 4.385445 7.546631 4.829475 14 6 0 2.868964 7.325358 5.116619 15 6 0 1.982291 8.111954 4.082892 16 6 0 1.173208 7.415571 3.174793 17 6 0 0.427904 8.135135 2.247759 18 6 0 0.414624 9.534152 2.230344 19 6 0 1.244059 10.211483 3.108834 20 6 0 2.016985 9.507346 3.993506 21 6 0 2.514048 7.838717 6.464083 22 6 0 2.175729 7.115421 7.594283 23 6 0 1.753027 5.489285 9.366127 24 6 0 1.629116 6.837012 9.745957 25 6 0 1.269000 7.314937 11.095063 26 6 0 1.085804 6.425113 12.167225 27 6 0 0.744411 6.894902 13.428777 28 6 0 0.580444 8.274348 13.639597 29 6 0 0.763305 9.173349 12.574503 30 6 0 1.104187 8.693350 11.317568 31 6 0 0.227828 8.763142 14.939539 32 1 0 5.479371 7.860592 0.502422 33 1 0 4.817823 5.043182 3.506633 34 1 0 1.145977 6.334048 3.136045 35 1 0 -0.282965 10.039480 1.563929 36 1 0 2.515477 8.915359 6.590272 37 1 0 1.607417 4.610890 9.978606 38 1 0 1.212029 5.357383 12.028940 39 1 0 0.605696 6.201607 14.250479 40 1 0 0.637183 10.237741 12.737643 41 1 0 1.245725 9.381419 10.492987 42 1 0 4.637993 8.595245 4.965734 43 1 0 4.953242 6.937051 5.535998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155409 0.000000 3 F 5.706466 5.464338 0.000000 4 O 2.823790 4.972888 4.265870 0.000000 5 H 2.819197 4.495626 4.603840 0.969131 0.000000 6 N 6.846323 5.778859 5.693438 4.232484 4.849128 7 N 6.537191 5.479248 3.689727 4.038937 4.715579 8 N 5.308370 5.532146 3.763666 2.876757 3.677632 9 N 2.616746 7.705976 4.768792 4.229166 4.273045 10 N 9.379677 14.720136 11.619519 11.770728 11.679875 11 C 7.288821 5.604715 4.940825 4.635122 5.252813 12 C 5.564316 5.708139 5.042598 3.065806 3.802860 13 C 4.267021 5.861821 3.015437 2.363550 3.220958 14 C 3.359829 4.935789 2.868357 1.419652 1.965505 15 C 4.590420 3.633864 2.377139 2.479556 2.555822 16 C 5.108555 2.356589 3.648245 2.807463 2.527787 17 C 6.400699 1.355708 4.109296 4.197501 3.861897 18 C 7.142233 2.381520 3.645089 5.091632 4.871431 19 C 6.785432 3.631312 2.380218 4.907985 4.878478 20 C 5.606181 4.086197 1.381996 3.786010 3.913142 21 C 2.829757 5.850728 2.892551 2.408432 2.698160 22 C 1.790045 6.718274 4.204302 2.886258 2.996778 23 C 1.697547 8.489098 6.640067 4.469720 4.398151 24 C 2.575556 8.620423 6.097647 4.931771 4.899059 25 C 4.010678 9.851812 7.100306 6.395042 6.339034 26 C 4.698670 10.932021 8.459645 7.344894 7.254704 27 C 6.080719 12.112724 9.475438 8.688076 8.590674 28 C 6.792463 12.324451 9.330018 9.182721 9.103574 29 C 6.343029 11.383274 8.120299 8.449126 8.399250 30 C 5.032825 10.122358 6.916688 7.062802 7.028838 31 C 8.219399 13.637262 10.575799 10.610283 10.523956 32 H 8.339745 5.911045 5.522610 5.653576 6.212954 33 H 4.989969 6.085181 5.628828 2.761061 3.487744 34 H 4.813179 2.563197 4.547015 2.459302 2.021314 35 H 8.138289 2.600568 4.554244 6.134416 5.852669 36 H 3.776918 6.127191 2.219093 3.386399 3.657007 37 H 2.428630 9.265137 7.708056 5.244679 5.129063 38 H 4.405993 10.965593 8.846246 7.188074 7.083074 39 H 6.763436 12.967558 10.501347 9.469596 9.355564 40 H 7.178230 11.738925 8.249513 9.079308 9.043017 41 H 4.991008 9.453689 5.977093 6.635513 6.634625 42 H 4.935915 6.251895 2.347265 3.314618 4.082654 43 H 3.887274 6.759293 3.898443 2.544710 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271013 0.000000 8 N 2.198461 1.363843 0.000000 9 N 8.042355 6.975512 6.046097 0.000000 10 N 15.603539 14.414982 13.558094 7.627298 0.000000 11 C 1.365018 1.324001 2.093227 8.056086 15.578645 12 C 1.323968 2.218363 1.352400 6.812886 14.343005 13 C 3.612949 2.449221 1.449441 4.671859 12.125608 14 C 4.389515 3.429966 2.506194 3.796718 11.414243 15 C 4.561687 3.364278 2.991209 4.690911 12.131476 16 C 4.558931 3.911446 3.606873 5.630746 12.997306 17 C 5.285528 4.543106 4.603096 6.676331 13.794452 18 C 5.985648 4.768204 5.096608 6.925755 13.778359 19 C 5.954138 4.300653 4.656468 6.203705 12.994931 20 C 5.277387 3.568250 3.633519 5.089933 12.185058 21 C 5.813547 4.649607 3.793845 2.386361 9.960463 22 C 6.771252 5.875796 4.860594 1.345582 8.930375 23 C 8.485370 8.007716 6.824284 2.312194 7.791229 24 C 8.898444 8.060396 7.014741 1.344599 6.877519 25 C 10.322204 9.370261 8.379962 2.446024 5.401864 26 C 11.312705 10.534088 9.464242 3.729091 4.841895 27 C 12.634138 11.758988 10.734220 4.874128 3.516077 28 C 13.052208 11.950578 11.041846 5.079320 2.596649 29 C 12.210398 10.943655 10.133635 4.231585 3.518317 30 C 10.840507 9.620701 8.781320 2.843801 4.842755 31 C 14.458061 13.304222 12.426239 6.480527 1.163783 32 H 2.156255 2.102630 3.135938 9.013437 16.504253 33 H 2.152577 3.245259 2.138231 6.592019 14.024857 34 H 4.371802 4.263481 3.727152 5.830849 13.221250 35 H 6.819959 5.663338 6.104518 7.854982 14.460089 36 H 6.326410 4.811422 4.211064 2.560414 9.754119 37 H 9.199098 8.902385 7.667996 3.347593 7.724730 38 H 11.153439 10.589680 9.435532 4.086686 5.639747 39 H 13.424887 12.659320 11.587137 5.836200 3.498235 40 H 12.712447 11.291346 10.587001 4.868745 3.501306 41 H 10.257457 8.882940 8.148824 2.483039 5.659274 42 H 4.218574 2.507928 2.056736 4.780941 12.001271 43 H 3.991144 3.241944 2.081466 4.533043 11.809262 11 12 13 14 15 11 C 0.000000 12 C 2.097387 0.000000 13 C 3.486288 2.533920 0.000000 14 C 4.369042 3.300459 1.559208 0.000000 15 C 4.254073 3.831227 2.579172 1.572741 0.000000 16 C 4.426544 4.040834 3.615746 2.579616 1.401503 17 C 4.943443 5.052549 4.761694 3.852904 2.405072 18 C 5.342622 5.808187 5.145206 4.385561 2.812857 19 C 5.165716 5.636366 4.464343 3.873143 2.429362 20 C 4.618939 4.716981 3.186354 2.597754 1.398682 21 C 5.724621 4.673999 2.501876 1.484978 2.455095 22 C 6.872415 5.535608 3.565522 2.581369 3.655183 23 C 8.859056 7.187514 5.634138 4.761806 5.902841 24 C 9.065106 7.619593 5.680907 4.817309 5.815540 25 C 10.430311 9.046157 7.001678 6.188843 7.093275 26 C 11.534854 10.011015 8.123300 7.328106 8.306959 27 C 12.803656 11.336154 9.361082 8.590167 9.505741 28 C 13.077913 11.784659 9.624232 8.875757 9.660339 29 C 12.120704 10.983503 8.703538 7.966737 8.644070 30 C 10.776228 9.612600 7.360500 6.590721 7.310924 31 C 14.453645 13.194533 10.999049 10.272905 11.016758 32 H 1.081413 3.140688 4.474219 5.328369 5.011239 33 H 3.156765 1.079712 2.864283 3.405647 4.217781 34 H 4.563838 3.810930 3.851262 2.806074 2.181030 35 H 6.131902 6.766487 6.218693 5.470167 3.897681 36 H 6.011666 5.288185 2.910430 2.196522 2.686391 37 H 9.681027 7.902193 6.545958 5.709532 6.867127 38 H 11.502283 9.841930 8.166741 7.375536 8.445155 39 H 13.665315 12.115363 10.239673 9.476951 10.436679 40 H 12.514596 11.526675 9.155908 8.458299 9.012935 41 H 10.081556 9.079734 6.730502 5.980604 6.575971 42 H 3.757434 3.344264 1.087170 2.182852 2.840023 43 H 4.117706 2.779240 1.092316 2.161221 3.509767 16 17 18 19 20 16 C 0.000000 17 C 1.390195 0.000000 18 C 2.440454 1.399188 0.000000 19 C 2.797587 2.391397 1.385094 0.000000 20 C 2.399536 2.730526 2.382650 1.369624 0.000000 21 C 3.577197 4.713518 5.020620 4.301231 3.022440 22 C 4.541699 5.716645 6.141953 5.529273 4.325748 23 C 6.509946 7.708933 8.310937 7.855694 6.714131 24 C 6.612320 7.703960 8.076756 7.455650 6.353882 25 C 7.921489 8.924962 9.178132 8.495320 7.469822 26 C 9.047237 10.087260 10.433514 9.819170 8.785041 27 C 10.276145 11.254044 11.509965 10.851294 9.872620 28 C 10.516701 11.393710 11.479793 10.727994 9.830107 29 C 9.571435 10.384220 10.356321 9.534555 8.678524 30 C 8.242710 9.112102 9.152053 8.349108 7.425474 31 C 11.879350 12.708883 12.733930 11.962274 11.116229 32 H 5.087500 5.351532 5.606976 5.500722 5.185324 33 H 4.361372 5.515100 6.417623 6.296139 5.292494 34 H 1.082560 2.132744 3.405266 3.878771 3.400546 35 H 3.405910 2.144642 1.089080 2.179018 3.387592 36 H 3.964410 4.880996 4.879084 3.926430 2.709637 37 H 7.372018 8.577736 9.257258 8.870877 7.743672 38 H 9.090301 10.198150 10.681467 10.155374 9.079556 39 H 11.156461 12.158760 12.475015 11.858452 10.868539 40 H 9.984992 10.700580 10.533181 9.647951 8.882413 41 H 7.577981 8.378893 8.305741 7.430662 6.546293 42 H 4.074780 5.032289 5.118667 4.192743 2.940551 43 H 4.482514 5.720717 6.186383 5.510996 4.196106 21 22 23 24 25 21 C 0.000000 22 C 1.383823 0.000000 23 C 3.810623 2.441809 0.000000 24 C 3.543616 2.237409 1.405701 0.000000 25 C 4.823947 3.621799 2.560568 1.475867 0.000000 26 C 6.046816 4.751449 3.027724 2.515430 1.405304 27 C 7.247714 6.011541 4.415675 3.788036 2.428548 28 C 7.444233 6.358763 5.233935 4.280897 2.805215 29 C 6.494889 5.570692 4.984532 3.769453 2.428614 30 C 5.125858 4.183409 3.807249 2.488272 1.405949 31 C 8.826932 7.775737 6.641332 5.713745 4.238081 32 H 6.658455 7.858996 9.903232 10.065541 11.411792 33 H 4.676420 5.289964 6.627643 7.232900 8.679820 34 H 3.900190 4.641855 6.316333 6.646603 8.020177 35 H 6.056249 7.138660 9.258717 8.992076 10.033656 36 H 1.084013 2.088838 4.474896 3.881174 4.940465 37 H 4.857234 3.504377 1.080699 2.238352 2.944974 38 H 6.230562 4.866786 2.720413 2.752322 2.169652 39 H 8.182292 6.899639 5.067610 4.662816 3.411177 40 H 6.973915 6.210488 5.929592 4.636709 3.411751 41 H 4.496737 3.795015 4.083611 2.679375 2.152530 42 H 2.707125 3.893827 6.110113 5.915679 7.110413 43 H 2.761161 3.461637 5.196854 5.365033 6.679794 26 27 28 29 30 26 C 0.000000 27 C 1.388799 0.000000 28 C 2.417217 1.405063 0.000000 29 C 2.796906 2.433405 1.405726 0.000000 30 C 2.422221 2.796615 2.416959 1.387980 0.000000 31 C 3.726691 2.457556 1.432867 2.459349 3.727137 32 H 12.547178 13.800111 14.026976 13.026886 11.696285 33 H 9.531189 10.884415 11.448702 10.757494 9.387519 34 H 9.031840 10.315820 10.696223 9.863699 8.515008 35 H 11.285702 12.317406 12.234497 11.094035 9.943326 36 H 6.272774 7.347385 7.338136 6.240809 4.938457 37 H 2.890249 4.226721 5.280005 5.316694 4.325799 38 H 1.084022 2.131238 3.391431 3.880798 3.412676 39 H 2.149513 1.084018 2.161035 3.415404 3.880625 40 H 3.881078 3.415221 2.161400 1.084182 2.149384 41 H 3.401234 3.879812 3.401376 2.146796 1.083238 42 H 8.317992 9.469648 9.581366 8.558083 7.269333 43 H 7.693656 8.944943 9.304733 8.491005 7.164242 31 32 33 34 35 31 C 0.000000 32 H 15.389076 0.000000 33 H 12.869246 4.171418 0.000000 34 H 12.085775 5.295717 3.909747 0.000000 35 H 13.446074 6.251309 7.399671 4.271259 0.000000 36 H 8.658336 6.852672 5.459247 4.524420 5.861659 37 H 6.614780 10.740143 7.237405 7.071269 10.190679 38 H 4.586876 12.543400 9.259060 8.946609 11.561726 39 H 2.679375 14.680396 11.598026 11.128346 13.284109 40 H 2.681485 13.371546 11.387394 10.377301 11.213290 41 H 4.603282 10.956645 8.966010 7.963732 9.082842 42 H 10.906628 4.600955 3.844277 4.544772 6.154179 43 H 10.681327 5.144572 2.779100 4.540777 7.267755 36 37 38 39 40 36 H 0.000000 37 H 5.552823 0.000000 38 H 6.628521 2.217533 0.000000 39 H 8.348083 4.667197 2.452670 0.000000 40 H 6.562534 6.341537 4.964938 4.310457 0.000000 41 H 4.130456 4.811794 4.307338 4.963828 2.478324 42 H 2.691964 7.084375 8.491752 10.401703 8.894203 43 H 3.311782 6.028461 7.658350 9.766485 9.021453 41 42 43 41 H 0.000000 42 H 6.532693 0.000000 43 H 6.655251 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): 0.3098951 0.0578009 0.0546266 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5032847312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000386 -0.000265 0.000210 Rot= 1.000000 0.000005 -0.000003 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3224 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1279. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780954 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000000615 0.000005124 -0.000014813 2 9 -0.000002110 0.000005061 0.000002497 3 9 -0.000007791 -0.000008195 -0.000006456 4 8 0.000018007 0.000015030 0.000003530 5 1 -0.000016978 -0.000004878 0.000004797 6 7 -0.000006447 -0.000005264 -0.000005230 7 7 -0.000009004 0.000017701 0.000008737 8 7 0.000003296 0.000005752 -0.000016560 9 7 -0.000007441 0.000003654 0.000000192 10 7 -0.000009010 -0.000004146 -0.000012069 11 6 0.000000998 -0.000020034 0.000024124 12 6 0.000004849 0.000003046 -0.000002965 13 6 -0.000000866 0.000012982 -0.000004633 14 6 0.000009084 -0.000038231 0.000010328 15 6 -0.000013327 0.000031800 -0.000007744 16 6 -0.000007395 -0.000013663 0.000000383 17 6 0.000007399 0.000007713 0.000006378 18 6 -0.000000468 -0.000004667 -0.000001659 19 6 -0.000010671 -0.000002871 -0.000014791 20 6 0.000019388 -0.000002972 0.000025321 21 6 0.000005157 0.000008795 -0.000012637 22 6 -0.000000597 -0.000011164 0.000007565 23 6 0.000002363 -0.000001317 0.000009532 24 6 -0.000000671 -0.000000298 -0.000004129 25 6 0.000003310 -0.000000836 -0.000004314 26 6 -0.000002981 0.000005732 0.000008706 27 6 0.000002177 -0.000000551 -0.000012449 28 6 -0.000009377 0.000001224 -0.000006391 29 6 0.000000833 -0.000009440 -0.000001303 30 6 0.000002827 0.000005431 0.000004285 31 6 0.000022946 0.000005071 0.000020445 32 1 -0.000001270 -0.000000200 0.000000681 33 1 -0.000000443 -0.000005344 -0.000005250 34 1 0.000000020 0.000001316 -0.000010148 35 1 0.000000607 0.000005334 0.000001161 36 1 0.000002226 0.000002132 0.000001914 37 1 0.000001344 -0.000001642 0.000001049 38 1 -0.000000610 -0.000004586 -0.000001418 39 1 -0.000000171 -0.000002935 0.000002996 40 1 0.000000442 0.000003235 0.000001402 41 1 0.000001070 -0.000000191 0.000000197 42 1 -0.000001061 0.000003643 0.000000203 43 1 0.000000963 -0.000006353 -0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038231 RMS 0.000009190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023763 RMS 0.000005303 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= -2.87D-08 DEPred=-5.16D-08 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.87D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00363 0.00862 0.01072 0.01087 Eigenvalues --- 0.01288 0.01456 0.01509 0.01593 0.01688 Eigenvalues --- 0.01733 0.01759 0.01939 0.01982 0.02015 Eigenvalues --- 0.02019 0.02039 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02141 0.02156 0.02165 0.02172 Eigenvalues --- 0.02200 0.02241 0.02260 0.02309 0.02349 Eigenvalues --- 0.02420 0.02447 0.02454 0.03272 0.04374 Eigenvalues --- 0.05478 0.05580 0.06302 0.07098 0.07575 Eigenvalues --- 0.07814 0.08180 0.09424 0.12336 0.13147 Eigenvalues --- 0.15658 0.15847 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16070 0.16118 Eigenvalues --- 0.16397 0.17700 0.20048 0.22011 0.22081 Eigenvalues --- 0.22775 0.23008 0.23325 0.23562 0.23705 Eigenvalues --- 0.23860 0.24047 0.24416 0.24816 0.24969 Eigenvalues --- 0.25006 0.25030 0.25088 0.25720 0.25777 Eigenvalues --- 0.26265 0.27147 0.31140 0.32551 0.34293 Eigenvalues --- 0.34372 0.34588 0.34993 0.35105 0.35210 Eigenvalues --- 0.35364 0.35392 0.35461 0.35543 0.35612 Eigenvalues --- 0.35869 0.35932 0.36266 0.36650 0.38380 Eigenvalues --- 0.38769 0.40213 0.40563 0.41194 0.41894 Eigenvalues --- 0.42663 0.43482 0.43976 0.44786 0.44854 Eigenvalues --- 0.45420 0.45883 0.46100 0.46175 0.47915 Eigenvalues --- 0.48407 0.49572 0.50508 0.50730 0.51379 Eigenvalues --- 0.52409 0.53120 0.53523 0.54567 0.55007 Eigenvalues --- 0.59065 0.65136 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.29563568D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95795 0.19631 -0.12804 -0.05806 0.02583 RFO-DIIS coefs: 0.00974 -0.00160 -0.00351 0.00138 Iteration 1 RMS(Cart)= 0.00022655 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38269 -0.00001 -0.00002 -0.00001 -0.00002 3.38267 R2 3.20790 0.00001 -0.00002 0.00003 0.00001 3.20791 R3 2.56192 -0.00000 0.00001 -0.00001 0.00000 2.56192 R4 2.61159 -0.00001 0.00001 -0.00004 -0.00002 2.61157 R5 1.83139 0.00002 -0.00000 0.00002 0.00002 1.83142 R6 2.68275 -0.00001 -0.00001 -0.00001 -0.00002 2.68273 R7 2.57951 -0.00001 0.00000 -0.00001 -0.00001 2.57950 R8 2.50194 -0.00001 0.00002 -0.00002 -0.00000 2.50193 R9 2.57729 -0.00001 0.00001 -0.00002 -0.00001 2.57728 R10 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R11 2.55567 0.00001 -0.00001 0.00001 0.00000 2.55567 R12 2.73905 -0.00001 0.00001 -0.00002 -0.00001 2.73904 R13 2.54278 -0.00000 0.00001 -0.00001 -0.00000 2.54278 R14 2.54092 -0.00000 -0.00001 0.00000 -0.00000 2.54092 R15 2.19923 -0.00001 -0.00000 -0.00001 -0.00001 2.19922 R16 2.04358 -0.00000 0.00001 -0.00000 0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00001 2.04037 R18 2.94648 -0.00000 0.00000 -0.00001 -0.00001 2.94647 R19 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R20 2.06418 0.00000 0.00000 0.00001 0.00001 2.06419 R21 2.97205 0.00002 -0.00003 0.00007 0.00004 2.97209 R22 2.80620 -0.00001 -0.00000 -0.00002 -0.00002 2.80618 R23 2.64846 0.00001 -0.00000 0.00002 0.00002 2.64848 R24 2.64313 -0.00001 0.00000 -0.00001 -0.00001 2.64312 R25 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R26 2.04574 -0.00000 0.00000 -0.00000 0.00000 2.04574 R27 2.64408 -0.00001 -0.00001 -0.00000 -0.00002 2.64407 R28 2.61745 -0.00001 0.00002 -0.00002 -0.00001 2.61744 R29 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58821 0.00001 0.00001 0.00001 0.00002 2.58823 R31 2.61505 -0.00000 -0.00001 0.00001 0.00000 2.61505 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00001 -0.00001 0.00001 2.65640 R34 2.04223 0.00000 0.00000 0.00000 0.00001 2.04223 R35 2.78898 -0.00000 -0.00001 -0.00000 -0.00001 2.78897 R36 2.65564 0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65686 0.00000 -0.00001 0.00001 0.00000 2.65686 R38 2.62445 -0.00001 0.00001 -0.00001 -0.00001 2.62444 R39 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R40 2.65518 0.00000 -0.00000 0.00000 -0.00000 2.65518 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.65644 -0.00000 -0.00000 -0.00000 -0.00001 2.65643 R43 2.70773 0.00000 0.00001 0.00001 0.00001 2.70774 R44 2.62290 -0.00000 0.00001 -0.00001 0.00000 2.62290 R45 2.04881 0.00000 -0.00000 0.00001 0.00001 2.04882 R46 2.04702 0.00000 0.00000 -0.00000 0.00000 2.04703 A1 1.55047 -0.00000 0.00000 -0.00001 -0.00001 1.55047 A2 1.90731 0.00000 -0.00001 0.00002 0.00000 1.90731 A3 1.78912 -0.00001 0.00003 -0.00005 -0.00002 1.78910 A4 1.78525 -0.00002 0.00004 -0.00008 -0.00004 1.78521 A5 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-2.91094 -0.00000 0.00006 -0.00014 -0.00008 -2.91102 D6 -0.81214 -0.00000 0.00007 -0.00015 -0.00008 -0.81222 D7 1.27908 -0.00001 0.00006 -0.00016 -0.00009 1.27899 D8 0.00237 -0.00000 -0.00006 0.00004 -0.00003 0.00234 D9 3.13668 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D10 -0.00423 0.00000 0.00002 0.00001 0.00004 -0.00420 D11 3.13696 0.00000 0.00002 -0.00004 -0.00002 3.13694 D12 -0.00307 -0.00000 -0.00006 0.00007 0.00001 -0.00306 D13 -3.12065 -0.00000 -0.00003 0.00006 0.00003 -3.12062 D14 0.00041 0.00000 0.00008 -0.00007 0.00001 0.00042 D15 -3.13402 -0.00000 0.00001 -0.00002 -0.00000 -3.13403 D16 0.00485 -0.00000 0.00002 -0.00005 -0.00003 0.00482 D17 -3.13636 0.00000 0.00003 -0.00001 0.00002 -3.13634 D18 3.11980 -0.00000 -0.00001 -0.00004 -0.00005 3.11975 D19 -0.02141 0.00000 -0.00001 0.00000 -0.00000 -0.02141 D20 1.79209 -0.00000 -0.00004 -0.00000 -0.00004 1.79204 D21 -0.32387 0.00000 -0.00004 -0.00001 -0.00005 -0.32392 D22 -2.39855 -0.00000 -0.00004 -0.00003 -0.00007 -2.39862 D23 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D41 1.99646 -0.00000 0.00002 -0.00009 -0.00007 1.99640 D42 -1.09286 0.00000 -0.00001 0.00003 0.00001 -1.09285 D43 -2.18442 -0.00000 0.00006 -0.00018 -0.00012 -2.18455 D44 1.00944 -0.00000 0.00002 -0.00007 -0.00004 1.00939 D45 0.12410 -0.00000 -0.00011 -0.00003 -0.00014 0.12396 D46 -3.01595 -0.00000 -0.00010 0.00001 -0.00009 -3.01604 D47 -1.91097 -0.00001 -0.00009 -0.00009 -0.00018 -1.91115 D48 1.23217 -0.00000 -0.00008 -0.00005 -0.00013 1.23204 D49 2.26595 0.00000 -0.00013 0.00002 -0.00011 2.26584 D50 -0.87410 0.00000 -0.00012 0.00007 -0.00006 -0.87416 D51 -3.11092 0.00000 -0.00002 0.00005 0.00003 -3.11090 D52 -0.02481 -0.00000 -0.00001 -0.00003 -0.00004 -0.02485 D53 -0.01961 -0.00000 0.00001 -0.00006 -0.00005 -0.01966 D54 3.06650 -0.00000 0.00003 -0.00014 -0.00012 3.06638 D55 0.05215 -0.00000 -0.00001 0.00004 0.00002 0.05218 D56 -3.13096 -0.00000 0.00004 -0.00010 -0.00006 -3.13101 D57 -3.03830 0.00000 -0.00005 0.00015 0.00010 -3.03820 D58 0.06178 -0.00000 0.00001 0.00001 0.00002 0.06180 D59 -3.13917 0.00000 -0.00004 0.00004 0.00000 -3.13917 D60 -0.04976 0.00000 -0.00001 0.00005 0.00004 -0.04973 D61 0.05587 0.00000 -0.00006 0.00012 0.00007 0.05594 D62 -3.13790 0.00000 -0.00003 0.00013 0.00010 -3.13780 D63 -3.11611 -0.00000 0.00003 0.00001 0.00004 -3.11607 D64 0.07926 -0.00000 0.00003 -0.00001 0.00002 0.07928 D65 0.07838 -0.00000 -0.00001 0.00001 0.00000 0.07838 D66 -3.00944 -0.00000 -0.00000 -0.00002 -0.00002 -3.00946 D67 -0.03627 -0.00000 0.00003 -0.00006 -0.00003 -0.03630 D68 3.04899 -0.00000 0.00002 -0.00003 -0.00001 3.04898 D69 3.06572 0.00000 0.00003 -0.00009 -0.00006 3.06566 D70 -0.03344 0.00000 -0.00003 0.00005 0.00002 -0.03342 D71 0.06605 0.00000 -0.00005 0.00011 0.00005 0.06611 D72 -3.12760 0.00000 -0.00003 0.00013 0.00010 -3.12750 D73 -3.07706 -0.00000 -0.00006 0.00006 0.00000 -3.07706 D74 0.01247 0.00000 -0.00003 0.00008 0.00005 0.01252 D75 0.00503 -0.00000 -0.00003 -0.00004 -0.00007 0.00495 D76 3.13732 -0.00000 -0.00002 -0.00003 -0.00005 3.13727 D77 -3.12950 -0.00000 -0.00002 -0.00003 -0.00004 -3.12955 D78 0.00279 -0.00000 -0.00000 -0.00002 -0.00002 0.00277 D79 -3.08714 -0.00000 -0.00006 -0.00023 -0.00028 -3.08742 D80 0.05445 -0.00000 -0.00005 -0.00020 -0.00026 0.05419 D81 0.06426 -0.00000 -0.00007 -0.00024 -0.00031 0.06395 D82 -3.07734 -0.00000 -0.00007 -0.00022 -0.00029 -3.07763 D83 -3.13932 0.00000 -0.00000 0.00001 0.00001 -3.13932 D84 0.00694 -0.00000 -0.00001 -0.00001 -0.00002 0.00693 D85 0.00227 -0.00000 -0.00000 -0.00001 -0.00001 0.00226 D86 -3.13464 -0.00000 -0.00001 -0.00003 -0.00004 -3.13468 D87 3.13952 -0.00000 0.00000 -0.00001 -0.00001 3.13951 D88 -0.00097 -0.00000 0.00000 -0.00001 -0.00001 -0.00098 D89 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D90 3.14062 0.00000 0.00000 0.00001 0.00001 3.14063 D91 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13621 0.00000 0.00000 0.00002 0.00003 3.13624 D94 -0.00380 0.00000 0.00001 0.00002 0.00002 -0.00378 D95 -0.00088 0.00000 0.00001 0.00001 0.00001 -0.00087 D96 3.14124 0.00000 0.00001 0.00000 0.00001 3.14126 D97 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D98 -0.00192 0.00000 0.00001 0.00001 0.00001 -0.00191 D99 0.00107 -0.00000 -0.00001 -0.00000 -0.00001 0.00106 D100 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D101 -3.14105 -0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D102 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 D103 0.00042 0.00000 0.00000 -0.00001 -0.00000 0.00042 D104 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00001 -3.14062 D106 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001183 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-1.637172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175195 5.330476 7.729585 2 9 0 -0.351697 7.446442 1.378425 3 9 0 2.910654 10.176672 4.807952 4 8 0 2.678801 5.922168 5.014836 5 1 0 1.729744 5.729995 4.974845 6 7 0 5.249651 6.052969 1.655241 7 7 0 4.962466 8.132250 2.522259 8 7 0 4.759611 7.180499 3.477807 9 7 0 1.858961 7.716866 8.755512 10 7 0 -0.058839 9.159967 15.995330 11 6 0 5.252012 7.403303 1.455591 12 6 0 4.932657 5.953155 2.936817 13 6 0 4.385513 7.546720 4.829401 14 6 0 2.869077 7.325308 5.116654 15 6 0 1.982286 8.111898 4.082989 16 6 0 1.173247 7.415508 3.174839 17 6 0 0.427890 8.135101 2.247871 18 6 0 0.414532 9.534109 2.230528 19 6 0 1.243954 10.211435 3.109027 20 6 0 2.016921 9.507290 3.993675 21 6 0 2.514219 7.838681 6.464116 22 6 0 2.175868 7.115391 7.594313 23 6 0 1.753163 5.489269 9.366153 24 6 0 1.629189 6.837002 9.745959 25 6 0 1.269030 7.314946 11.095040 26 6 0 1.085491 6.425109 12.167130 27 6 0 0.744052 6.894909 13.428661 28 6 0 0.580382 8.274380 13.639542 29 6 0 0.763572 9.173391 12.574518 30 6 0 1.104498 8.693385 11.317596 31 6 0 0.227733 8.763189 14.939477 32 1 0 5.478928 7.860566 0.502241 33 1 0 4.818054 5.043242 3.506650 34 1 0 1.146121 6.333986 3.135941 35 1 0 -0.283083 10.039451 1.564147 36 1 0 2.515669 8.915325 6.590315 37 1 0 1.607593 4.610871 9.978643 38 1 0 1.211459 5.357349 12.028794 39 1 0 0.605070 6.201598 14.250311 40 1 0 0.637672 10.237806 12.737704 41 1 0 1.246290 9.381468 10.493069 42 1 0 4.637974 8.595366 4.965614 43 1 0 4.953426 6.937188 5.535879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155398 0.000000 3 F 5.706352 5.464316 0.000000 4 O 2.823753 4.973009 4.265837 0.000000 5 H 2.818977 4.495867 4.603840 0.969143 0.000000 6 N 6.846308 5.778711 5.693455 4.232405 4.849106 7 N 6.537205 5.478961 3.689714 4.038876 4.715558 8 N 5.308427 5.532052 3.763640 2.876738 3.677658 9 N 2.616751 7.705942 4.768641 4.229154 4.272914 10 N 9.379683 14.719913 11.619338 11.770696 11.679676 11 C 7.288786 5.604407 4.940836 4.635018 5.252759 12 C 5.564346 5.708142 5.042593 3.065776 3.802894 13 C 4.267120 5.861779 3.015347 2.363561 3.220986 14 C 3.359797 4.935829 2.868328 1.419639 1.965505 15 C 4.590335 3.633865 2.377127 2.479595 2.555904 16 C 5.108519 2.356590 3.648241 2.807552 2.527977 17 C 6.400639 1.355708 4.109275 4.197591 3.862091 18 C 7.142135 2.381500 3.645083 5.091700 4.871586 19 C 6.785316 3.631291 2.380219 4.908025 4.878583 20 C 5.606055 4.086194 1.381983 3.786022 3.913199 21 C 2.829742 5.850776 2.892446 2.408428 2.698126 22 C 1.790033 6.718291 4.204184 2.886248 2.996658 23 C 1.697552 8.489096 6.639934 4.469695 4.397963 24 C 2.575559 8.620379 6.097496 4.931747 4.898888 25 C 4.010678 9.851733 7.100132 6.395011 6.338857 26 C 4.698668 10.931824 8.459489 7.344856 7.254462 27 C 6.080714 12.112515 9.475271 8.688034 8.590437 28 C 6.792466 12.324335 9.329838 9.182692 9.103401 29 C 6.343032 11.383263 8.120104 8.449104 8.399137 30 C 5.032829 10.122376 6.916488 7.062780 7.028734 31 C 8.219408 13.637143 10.575622 10.610261 10.523792 32 H 8.339694 5.910616 5.522638 5.653459 6.212881 33 H 4.990029 6.085313 5.628825 2.761075 3.487819 34 H 4.813272 2.563178 4.547024 2.459461 2.021630 35 H 8.138194 2.600558 4.554235 6.134496 5.852841 36 H 3.776903 6.127251 2.218970 3.386405 3.657013 37 H 2.428635 9.265151 7.707928 5.244652 5.128874 38 H 4.405985 10.965314 8.846112 7.188026 7.082773 39 H 6.763432 12.967285 10.501194 9.469553 9.355296 40 H 7.178239 11.738985 8.249312 9.079297 9.042951 41 H 4.991016 9.453815 5.976873 6.635502 6.634590 42 H 4.936023 6.251781 2.347130 3.314630 4.082675 43 H 3.887471 6.759296 3.898340 2.544733 3.487720 6 7 8 9 10 6 N 0.000000 7 N 2.271036 0.000000 8 N 2.198457 1.363837 0.000000 9 N 8.042337 6.975509 6.046125 0.000000 10 N 15.603579 14.415039 13.558176 7.627284 0.000000 11 C 1.365015 1.324002 2.093193 8.056051 15.578672 12 C 1.323966 2.218378 1.352401 6.812892 14.343063 13 C 3.612938 2.449208 1.449438 4.671912 12.125709 14 C 4.389460 3.429914 2.506173 3.796701 11.414213 15 C 4.561670 3.364189 2.991201 4.690813 12.131303 16 C 4.558811 3.911234 3.606802 5.630713 12.997160 17 C 5.285439 4.542871 4.603023 6.676247 13.794198 18 C 5.985622 4.768021 5.096558 6.925616 13.778021 19 C 5.954154 4.300539 4.656438 6.203539 12.994601 20 C 5.277419 3.568198 3.633514 5.089760 12.184792 21 C 5.813488 4.649552 3.793815 2.386356 9.960445 22 C 6.771223 5.875785 4.860615 1.345580 8.930359 23 C 8.485361 8.007737 6.824339 2.312199 7.791237 24 C 8.898436 8.060411 7.014788 1.344597 6.877518 25 C 10.322196 9.370273 8.380003 2.446007 5.401869 26 C 11.312760 10.534173 9.464360 3.729080 4.841906 27 C 12.634188 11.759065 10.734326 4.874111 3.516093 28 C 13.052212 11.950600 11.041892 5.079305 2.596653 29 C 12.210347 10.943610 10.133612 4.231566 3.518309 30 C 10.840443 9.620641 8.781285 2.843779 4.842752 31 C 14.458073 13.304250 12.426290 6.480518 1.163780 32 H 2.156242 2.102622 3.135905 9.013395 16.504276 33 H 2.152567 3.245281 2.138250 6.592044 14.024929 34 H 4.371544 4.263196 3.727031 5.830958 13.221270 35 H 6.819933 5.663142 6.104463 7.854838 14.459697 36 H 6.326349 4.811350 4.211009 2.560400 9.754090 37 H 9.199090 8.902412 7.668055 3.347602 7.724752 38 H 11.153541 10.589821 9.435710 4.086680 5.639767 39 H 13.424977 12.659443 11.587290 5.836188 3.498259 40 H 12.712364 11.291258 10.586935 4.868730 3.501285 41 H 10.257340 8.882810 8.148717 2.483016 5.659267 42 H 4.218590 2.507938 2.056749 4.781004 12.001394 43 H 3.991108 3.241937 2.081447 4.533172 11.809474 11 12 13 14 15 11 C 0.000000 12 C 2.097367 0.000000 13 C 3.486256 2.533908 0.000000 14 C 4.368964 3.300433 1.559204 0.000000 15 C 4.253991 3.831263 2.579158 1.572763 0.000000 16 C 4.426317 4.040828 3.615721 2.579655 1.401513 17 C 4.943217 5.052570 4.761646 3.852931 2.405066 18 C 5.342479 5.808230 5.145148 4.385581 2.812855 19 C 5.165655 5.636412 4.464279 3.873154 2.429360 20 C 4.618923 4.717027 3.186299 2.597749 1.398677 21 C 5.724543 4.673959 2.501855 1.484968 2.455069 22 C 6.872369 5.535607 3.565574 2.581356 3.655118 23 C 8.859033 7.187540 5.634225 4.761780 5.902753 24 C 9.065083 7.619612 5.680982 4.817284 5.815433 25 C 10.430288 9.046172 7.001744 6.188809 7.093145 26 C 11.534896 10.011099 8.123450 7.328080 8.306794 27 C 12.803693 11.336229 9.361216 8.590136 9.505570 28 C 13.077904 11.784681 9.624298 8.875725 9.660199 29 C 12.120637 10.983464 8.703526 7.966700 8.643963 30 C 10.776146 9.612550 7.360474 6.590680 7.310826 31 C 14.453644 13.194561 10.999116 10.272879 11.016622 32 H 1.081414 3.140667 4.474189 5.328285 5.011131 33 H 3.156747 1.079715 2.864291 3.405650 4.217867 34 H 4.563481 3.810844 3.851258 2.806157 2.181064 35 H 6.131749 6.766535 6.218632 5.470191 3.897682 36 H 6.011586 5.288130 2.910363 2.196526 2.686387 37 H 9.681006 7.902220 6.546048 5.709505 6.867045 38 H 11.502374 9.842070 8.166959 7.375516 8.444970 39 H 13.665395 12.115481 10.239856 9.476927 10.436493 40 H 12.514496 11.526600 9.155846 8.458263 9.012855 41 H 10.081416 9.079624 6.730391 5.980558 6.575912 42 H 3.757435 3.344270 1.087175 2.182855 2.839973 43 H 4.117665 2.779186 1.092321 2.161226 3.509773 16 17 18 19 20 16 C 0.000000 17 C 1.390195 0.000000 18 C 2.440460 1.399179 0.000000 19 C 2.797595 2.391383 1.385089 0.000000 20 C 2.399548 2.730523 2.382658 1.369635 0.000000 21 C 3.577237 4.713529 5.020601 4.301181 3.022357 22 C 4.541703 5.716614 6.141880 5.529172 4.325626 23 C 6.509920 7.708872 8.310825 7.855556 6.713984 24 C 6.612274 7.703863 8.076601 7.455472 6.353703 25 C 7.921418 8.924828 9.177931 8.495097 7.469611 26 C 9.047093 10.087032 10.433223 9.818890 8.784804 27 C 10.275996 11.253803 11.509654 10.850994 9.872370 28 C 10.516614 11.393543 11.479548 10.727733 9.829876 29 C 9.571413 10.384140 10.356162 9.534350 8.678320 30 C 8.242705 9.112047 9.151922 8.348924 7.425280 31 C 11.879265 12.708714 12.733679 11.962009 11.116000 32 H 5.087213 5.351222 5.606766 5.500630 5.185297 33 H 4.361463 5.515221 6.417740 6.296230 5.292567 34 H 1.082561 2.132731 3.405258 3.878776 3.400567 35 H 3.405922 2.144647 1.089083 2.179008 3.387598 36 H 3.964470 4.881023 4.879079 3.926388 2.709559 37 H 7.372000 8.577688 9.257157 8.870748 7.743534 38 H 9.090104 10.197860 10.681125 10.155070 9.079313 39 H 11.156275 12.158470 12.474659 11.858126 10.868280 40 H 9.985018 10.700559 10.533078 9.647781 8.882231 41 H 7.578049 8.378932 8.305704 7.430540 6.546131 42 H 4.074711 5.032175 5.118535 4.192609 2.940440 43 H 4.482527 5.720705 6.186348 5.510942 4.196055 21 22 23 24 25 21 C 0.000000 22 C 1.383826 0.000000 23 C 3.810612 2.441796 0.000000 24 C 3.543604 2.237395 1.405705 0.000000 25 C 4.823924 3.621777 2.560572 1.475861 0.000000 26 C 6.046803 4.751428 3.027715 2.515420 1.405303 27 C 7.247695 6.011516 4.415665 3.788023 2.428543 28 C 7.444212 6.358745 5.233939 4.280893 2.805217 29 C 6.494862 5.570673 4.984542 3.769451 2.428613 30 C 5.125827 4.183389 3.807263 2.488273 1.405950 31 C 8.826917 7.775725 6.641342 5.713747 4.238090 32 H 6.658373 7.858942 9.903197 10.065509 11.411762 33 H 4.676403 5.289984 6.627690 7.232939 8.679854 34 H 3.900326 4.641987 6.316453 6.646707 8.020264 35 H 6.056235 7.138590 9.258604 8.991914 10.033439 36 H 1.084015 2.088837 4.474880 3.881155 4.940432 37 H 4.857224 3.504367 1.080702 2.238362 2.944993 38 H 6.230556 4.866767 2.720386 2.752310 2.169654 39 H 8.182281 6.899618 5.067596 4.662805 3.411176 40 H 6.973889 6.210475 5.929610 4.636714 3.411754 41 H 4.496698 3.794998 4.083634 2.679383 2.152532 42 H 2.707105 3.893886 6.110214 5.915769 7.110493 43 H 2.761167 3.461753 5.197033 5.365199 6.679951 26 27 28 29 30 26 C 0.000000 27 C 1.388795 0.000000 28 C 2.417217 1.405062 0.000000 29 C 2.796901 2.433397 1.405723 0.000000 30 C 2.422219 2.796610 2.416960 1.387980 0.000000 31 C 3.726697 2.457564 1.432873 2.459353 3.727144 32 H 12.547209 13.800140 14.026962 13.026817 11.696202 33 H 9.531291 10.884506 11.448739 10.757471 9.387487 34 H 9.031852 10.315831 10.696300 9.863838 8.515161 35 H 11.285377 12.317055 12.234223 11.093864 9.943191 36 H 6.272755 7.347359 7.338103 6.240764 4.938406 37 H 2.890246 4.226719 5.280023 5.316721 4.325831 38 H 1.084028 2.131241 3.391436 3.880799 3.412679 39 H 2.149512 1.084023 2.161035 3.415400 3.880624 40 H 3.881077 3.415216 2.161397 1.084186 2.149388 41 H 3.401234 3.879808 3.401377 2.146798 1.083240 42 H 8.318172 9.469812 9.581446 8.558068 7.269301 43 H 7.693935 8.945201 9.304889 8.491050 7.164268 31 32 33 34 35 31 C 0.000000 32 H 15.389072 0.000000 33 H 12.869288 4.171395 0.000000 34 H 12.085856 5.295284 3.909800 0.000000 35 H 13.445788 6.251076 7.399799 4.271257 0.000000 36 H 8.658308 6.852595 5.459211 4.524563 5.861658 37 H 6.614804 10.740109 7.237451 7.071397 10.190578 38 H 4.586888 12.543476 9.259218 8.946559 11.561340 39 H 2.679381 14.680466 11.598158 11.128319 13.283700 40 H 2.681483 13.371446 11.387337 10.377484 11.213184 41 H 4.603288 10.956505 8.965922 7.963951 9.082818 42 H 10.906710 4.600960 3.844294 4.544731 6.154036 43 H 10.681484 5.144539 2.779051 4.540828 7.267718 36 37 38 39 40 36 H 0.000000 37 H 5.552809 0.000000 38 H 6.628515 2.217491 0.000000 39 H 8.348068 4.667184 2.452672 0.000000 40 H 6.562486 6.341574 4.964942 4.310455 0.000000 41 H 4.130388 4.811836 4.307342 4.963829 2.478329 42 H 2.691877 7.084481 8.492012 10.401924 8.894122 43 H 3.311724 6.028640 7.658730 9.766812 9.021424 41 42 43 41 H 0.000000 42 H 6.532552 0.000000 43 H 6.655156 1.781647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099008 0.0578017 0.0546273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5154095004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000210 -0.000105 0.000050 Rot= 1.000000 0.000002 0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2930 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1627. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -1754.74780956 A.U. after 7 cycles NFock= 7 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 0.000005573 0.000003849 -0.000006960 2 9 -0.000002575 0.000002562 0.000002229 3 9 -0.000005835 -0.000001393 -0.000002115 4 8 0.000003370 0.000011839 -0.000001085 5 1 -0.000006511 -0.000002033 0.000001036 6 7 -0.000002228 0.000000791 -0.000001983 7 7 -0.000006986 0.000003419 0.000003629 8 7 0.000003160 0.000003928 -0.000003050 9 7 -0.000003029 0.000000373 -0.000002097 10 7 0.000002008 -0.000001612 -0.000002462 11 6 0.000003052 -0.000010288 0.000004472 12 6 -0.000001629 0.000001307 -0.000001916 13 6 0.000003505 0.000005420 -0.000002953 14 6 0.000009872 -0.000023483 0.000009567 15 6 -0.000010758 0.000020431 -0.000010985 16 6 -0.000005727 -0.000008744 0.000003150 17 6 0.000006990 0.000000187 0.000002360 18 6 -0.000000336 0.000004232 -0.000001319 19 6 -0.000005502 -0.000004118 -0.000004474 20 6 0.000011292 -0.000001576 0.000010133 21 6 -0.000000192 0.000006974 -0.000006295 22 6 -0.000004472 -0.000004762 0.000000641 23 6 -0.000004319 -0.000000437 0.000009702 24 6 0.000002541 -0.000004107 -0.000003035 25 6 0.000001837 -0.000001438 -0.000001344 26 6 -0.000003246 0.000001372 0.000006702 27 6 0.000002562 -0.000003479 -0.000005524 28 6 0.000000253 0.000001747 0.000000095 29 6 0.000001693 -0.000004140 -0.000001683 30 6 0.000002187 0.000005348 0.000003892 31 6 0.000001188 0.000000599 0.000003473 32 1 -0.000001165 -0.000000005 0.000000342 33 1 -0.000000118 -0.000001376 -0.000003768 34 1 0.000000497 0.000001229 -0.000002490 35 1 0.000000851 0.000003030 0.000001915 36 1 0.000002121 -0.000000616 0.000000793 37 1 0.000001270 0.000000230 -0.000000391 38 1 -0.000001276 -0.000000379 -0.000000079 39 1 0.000000503 -0.000001211 0.000000936 40 1 0.000001322 0.000000860 0.000000600 41 1 0.000000733 -0.000000819 0.000001018 42 1 -0.000001421 -0.000001313 0.000000075 43 1 -0.000001058 -0.000002394 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023483 RMS 0.000004922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011974 RMS 0.000002255 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.01D-08 DEPred=-1.64D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.77D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00309 0.00859 0.00961 0.01086 Eigenvalues --- 0.01205 0.01457 0.01499 0.01593 0.01702 Eigenvalues --- 0.01732 0.01759 0.01948 0.02014 0.02018 Eigenvalues --- 0.02036 0.02056 0.02084 0.02090 0.02127 Eigenvalues --- 0.02129 0.02143 0.02148 0.02160 0.02165 Eigenvalues --- 0.02211 0.02239 0.02286 0.02318 0.02374 Eigenvalues --- 0.02431 0.02452 0.02493 0.03536 0.04356 Eigenvalues --- 0.05488 0.05549 0.06476 0.06767 0.07721 Eigenvalues --- 0.07931 0.08199 0.09428 0.12570 0.13091 Eigenvalues --- 0.15742 0.15850 0.15936 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16048 0.16085 Eigenvalues --- 0.16360 0.17712 0.20272 0.21564 0.22031 Eigenvalues --- 0.22428 0.22970 0.23207 0.23564 0.23768 Eigenvalues --- 0.23870 0.24046 0.24414 0.24848 0.24957 Eigenvalues --- 0.25000 0.25044 0.25151 0.25775 0.25843 Eigenvalues --- 0.26313 0.27344 0.31170 0.32885 0.33583 Eigenvalues --- 0.34377 0.34688 0.34996 0.35095 0.35311 Eigenvalues --- 0.35373 0.35394 0.35490 0.35563 0.35661 Eigenvalues --- 0.35884 0.35941 0.36203 0.37605 0.38701 Eigenvalues --- 0.38867 0.39787 0.40687 0.41194 0.41899 Eigenvalues --- 0.42659 0.43539 0.44072 0.44757 0.44981 Eigenvalues --- 0.45396 0.45912 0.46119 0.46203 0.47708 Eigenvalues --- 0.48419 0.49674 0.50613 0.50642 0.51848 Eigenvalues --- 0.52549 0.53115 0.53525 0.54566 0.54963 Eigenvalues --- 0.58816 0.64518 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.50135478D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.99001 -1.45691 -0.53311 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084459 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38267 -0.00000 -0.00006 0.00001 -0.00005 3.38262 R2 3.20791 0.00001 -0.00001 0.00003 0.00002 3.20793 R3 2.56192 -0.00000 0.00001 -0.00001 0.00000 2.56192 R4 2.61157 -0.00001 -0.00004 -0.00001 -0.00006 2.61151 R5 1.83142 0.00001 0.00005 -0.00002 0.00003 1.83145 R6 2.68273 -0.00001 -0.00005 0.00001 -0.00005 2.68268 R7 2.57950 -0.00001 -0.00001 -0.00001 -0.00001 2.57949 R8 2.50193 -0.00000 0.00001 0.00000 0.00001 2.50194 R9 2.57728 -0.00001 -0.00002 0.00000 -0.00001 2.57727 R10 2.50200 0.00000 0.00000 0.00000 0.00001 2.50201 R11 2.55567 0.00000 -0.00001 0.00000 -0.00000 2.55566 R12 2.73904 -0.00000 -0.00000 0.00001 0.00001 2.73905 R13 2.54278 -0.00000 0.00000 -0.00001 -0.00000 2.54277 R14 2.54092 0.00000 -0.00002 0.00002 0.00001 2.54093 R15 2.19922 -0.00000 -0.00001 0.00001 -0.00001 2.19922 R16 2.04358 -0.00000 0.00001 -0.00000 0.00000 2.04358 R17 2.04037 -0.00000 0.00002 -0.00001 0.00000 2.04037 R18 2.94647 0.00000 -0.00002 0.00002 -0.00000 2.94646 R19 2.05446 -0.00000 0.00002 -0.00002 0.00001 2.05447 R20 2.06419 0.00000 0.00002 -0.00001 0.00001 2.06420 R21 2.97209 0.00001 0.00005 0.00003 0.00008 2.97217 R22 2.80618 -0.00000 -0.00003 0.00000 -0.00003 2.80615 R23 2.64848 0.00000 0.00004 -0.00002 0.00002 2.64850 R24 2.64312 -0.00000 -0.00001 0.00000 -0.00001 2.64310 R25 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R26 2.04574 -0.00000 0.00001 -0.00001 0.00001 2.04575 R27 2.64407 0.00000 -0.00005 0.00004 -0.00001 2.64405 R28 2.61744 -0.00001 -0.00000 -0.00001 -0.00002 2.61742 R29 2.05807 -0.00000 0.00001 -0.00001 0.00000 2.05807 R30 2.58823 0.00000 0.00006 -0.00003 0.00003 2.58827 R31 2.61505 0.00000 0.00001 0.00001 0.00002 2.61507 R32 2.04849 -0.00000 0.00001 -0.00001 0.00001 2.04850 R33 2.65640 -0.00000 0.00003 -0.00002 0.00001 2.65640 R34 2.04223 -0.00000 0.00002 -0.00001 0.00001 2.04224 R35 2.78897 0.00000 -0.00004 0.00003 -0.00000 2.78897 R36 2.65564 0.00000 -0.00001 0.00002 0.00001 2.65564 R37 2.65686 0.00000 -0.00001 0.00001 0.00000 2.65686 R38 2.62444 -0.00001 -0.00001 -0.00001 -0.00001 2.62443 R39 2.04852 -0.00000 0.00002 -0.00002 0.00001 2.04852 R40 2.65518 0.00000 -0.00001 0.00001 -0.00000 2.65518 R41 2.04851 0.00000 0.00002 -0.00001 0.00001 2.04852 R42 2.65643 -0.00000 -0.00001 0.00001 -0.00001 2.65642 R43 2.70774 0.00000 0.00003 -0.00002 0.00001 2.70775 R44 2.62290 -0.00000 0.00001 -0.00001 -0.00000 2.62290 R45 2.04882 0.00000 0.00001 -0.00001 0.00001 2.04882 R46 2.04703 -0.00000 0.00001 -0.00001 -0.00000 2.04703 A1 1.55047 0.00000 -0.00001 0.00002 0.00001 1.55048 A2 1.90731 0.00000 -0.00000 0.00001 0.00001 1.90732 A3 1.78910 -0.00000 -0.00003 0.00001 -0.00002 1.78908 A4 1.78521 -0.00000 -0.00006 0.00004 -0.00002 1.78519 A5 1.91136 0.00000 0.00005 -0.00004 0.00001 1.91137 A6 2.11227 -0.00000 0.00000 0.00001 0.00001 2.11229 A7 2.25925 0.00000 -0.00005 0.00002 -0.00003 2.25922 A8 1.96429 0.00000 -0.00003 0.00003 -0.00000 1.96429 A9 2.01134 0.00001 0.00005 -0.00003 0.00003 2.01136 A10 2.15028 -0.00000 -0.00004 0.00002 -0.00002 2.15026 A11 2.12154 -0.00000 -0.00002 0.00001 -0.00001 2.12154 A12 1.92776 0.00000 -0.00002 0.00002 0.00000 1.92776 A13 2.21406 -0.00000 -0.00003 -0.00000 -0.00004 2.21402 A14 2.14136 0.00000 0.00005 -0.00001 0.00004 2.14140 A15 1.96810 0.00000 -0.00004 0.00003 -0.00001 1.96809 A16 1.87613 0.00000 0.00003 -0.00001 0.00002 1.87615 A17 1.90491 -0.00000 -0.00007 0.00003 -0.00004 1.90487 A18 1.91743 -0.00000 0.00002 -0.00002 0.00001 1.91744 A19 1.88311 -0.00000 0.00002 -0.00002 0.00000 1.88311 A20 1.91397 0.00000 0.00004 -0.00002 0.00002 1.91398 A21 1.83122 0.00000 0.00005 0.00001 0.00006 1.83129 A22 1.95154 0.00000 0.00006 -0.00005 0.00001 1.95155 A23 1.95492 0.00000 0.00007 -0.00003 0.00004 1.95496 A24 1.93507 0.00000 -0.00006 0.00004 -0.00002 1.93506 A25 1.92889 0.00000 -0.00003 0.00005 0.00002 1.92891 A26 1.86369 -0.00001 -0.00009 -0.00002 -0.00011 1.86359 A27 2.09768 -0.00000 0.00004 -0.00005 -0.00001 2.09767 A28 2.12582 -0.00000 -0.00005 0.00003 -0.00002 2.12580 A29 2.05854 0.00000 0.00001 0.00003 0.00003 2.05857 A30 2.07644 -0.00000 -0.00004 0.00001 -0.00003 2.07640 A31 2.13430 0.00000 0.00010 -0.00004 0.00007 2.13437 A32 2.07114 0.00000 -0.00007 0.00003 -0.00004 2.07111 A33 2.06349 -0.00000 -0.00000 -0.00001 -0.00001 2.06348 A34 2.08802 -0.00000 -0.00004 0.00002 -0.00002 2.08800 A35 2.13051 0.00000 0.00004 -0.00002 0.00002 2.13053 A36 2.06619 -0.00000 0.00001 -0.00002 -0.00000 2.06618 A37 2.06877 0.00000 0.00002 0.00001 0.00003 2.06880 A38 2.14689 -0.00000 -0.00003 0.00000 -0.00003 2.14687 A39 2.09002 0.00000 -0.00004 0.00005 0.00001 2.09003 A40 2.05061 0.00000 -0.00001 0.00004 0.00002 2.05064 A41 2.09039 0.00000 -0.00000 0.00001 0.00001 2.09040 A42 2.14144 -0.00000 0.00001 -0.00004 -0.00003 2.14141 A43 2.23804 -0.00000 0.00002 -0.00001 0.00001 2.23805 A44 2.03608 0.00000 0.00002 -0.00000 0.00002 2.03610 A45 2.00906 0.00000 -0.00004 0.00001 -0.00003 2.00903 A46 1.96105 -0.00000 0.00004 -0.00003 0.00001 1.96106 A47 2.19320 0.00000 -0.00000 0.00000 0.00000 2.19320 A48 2.12793 0.00000 -0.00003 0.00002 -0.00002 2.12791 A49 1.95206 -0.00000 -0.00000 -0.00001 -0.00001 1.95205 A50 2.09884 0.00000 -0.00002 0.00000 -0.00001 2.09883 A51 2.23226 0.00000 0.00002 0.00001 0.00003 2.23229 A52 1.99686 0.00000 0.00000 -0.00001 -0.00001 1.99685 A53 2.09801 -0.00000 -0.00003 0.00001 -0.00002 2.09798 A54 2.18828 0.00000 0.00003 -0.00000 0.00003 2.18831 A55 2.12254 0.00000 -0.00001 0.00002 0.00000 2.12254 A56 2.08376 0.00000 0.00001 -0.00001 0.00001 2.08377 A57 2.07689 -0.00000 -0.00000 -0.00001 -0.00001 2.07688 A58 2.10702 0.00000 -0.00000 0.00001 0.00001 2.10702 A59 2.10734 -0.00000 -0.00000 0.00000 0.00000 2.10734 A60 2.06882 -0.00000 0.00001 -0.00001 -0.00001 2.06881 A61 2.09104 0.00000 0.00001 -0.00001 0.00000 2.09104 A62 2.09864 -0.00000 -0.00001 0.00000 -0.00000 2.09864 A63 2.09350 -0.00000 -0.00001 0.00001 -0.00000 2.09350 A64 2.09324 -0.00000 -0.00001 0.00001 -0.00001 2.09323 A65 2.09411 0.00000 0.00001 -0.00001 0.00001 2.09412 A66 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A67 2.09086 0.00000 0.00001 -0.00000 0.00001 2.09086 A68 2.09290 -0.00000 -0.00001 0.00001 -0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00001 -0.00000 2.09942 A70 2.10733 -0.00000 -0.00001 0.00000 -0.00000 2.10733 A71 2.07941 0.00000 0.00001 -0.00000 0.00000 2.07942 A72 2.09644 0.00000 -0.00000 -0.00000 -0.00000 2.09644 A73 3.14139 0.00000 0.00005 -0.00003 0.00002 3.14141 A74 3.14143 -0.00000 -0.00010 0.00004 -0.00006 3.14137 D1 -0.00635 0.00000 -0.00012 0.00022 0.00010 -0.00625 D2 3.08751 0.00000 -0.00003 0.00012 0.00009 3.08760 D3 0.00081 -0.00000 0.00015 -0.00023 -0.00008 0.00073 D4 3.13592 0.00000 0.00011 -0.00002 0.00009 3.13601 D5 -2.91102 -0.00000 0.00013 0.00005 0.00017 -2.91085 D6 -0.81222 0.00000 0.00012 0.00007 0.00019 -0.81202 D7 1.27899 -0.00000 0.00009 -0.00000 0.00009 1.27908 D8 0.00234 -0.00000 0.00003 -0.00016 -0.00012 0.00222 D9 3.13666 0.00000 -0.00005 0.00007 0.00003 3.13669 D10 -0.00420 0.00000 0.00002 -0.00001 0.00002 -0.00418 D11 3.13694 0.00000 -0.00007 0.00011 0.00004 3.13698 D12 -0.00306 -0.00000 0.00009 -0.00024 -0.00015 -0.00321 D13 -3.12062 -0.00000 0.00015 -0.00018 -0.00003 -3.12066 D14 0.00042 0.00000 -0.00008 0.00025 0.00017 0.00059 D15 -3.13403 0.00000 0.00000 0.00002 0.00003 -3.13400 D16 0.00482 0.00000 -0.00007 0.00016 0.00009 0.00490 D17 -3.13634 0.00000 0.00002 0.00005 0.00007 -3.13628 D18 3.11975 0.00000 -0.00014 0.00010 -0.00004 3.11971 D19 -0.02141 0.00000 -0.00005 -0.00001 -0.00006 -0.02147 D20 1.79204 -0.00000 -0.00016 -0.00007 -0.00023 1.79181 D21 -0.32392 -0.00000 -0.00018 -0.00007 -0.00025 -0.32417 D22 -2.39862 -0.00000 -0.00021 -0.00005 -0.00026 -2.39889 D23 -1.32022 -0.00000 -0.00009 -0.00000 -0.00009 -1.32032 D24 2.84700 0.00000 -0.00011 0.00000 -0.00011 2.84689 D25 0.77230 -0.00000 -0.00014 0.00001 -0.00013 0.77217 D26 0.01037 -0.00000 0.00006 -0.00015 -0.00010 0.01027 D27 -3.08553 -0.00000 -0.00003 -0.00006 -0.00009 -3.08562 D28 -0.00996 -0.00000 0.00006 -0.00002 0.00004 -0.00993 D29 3.14038 0.00000 0.00000 0.00002 0.00003 3.14041 D30 1.12815 -0.00000 -0.00005 0.00001 -0.00005 1.12811 D31 -0.98155 -0.00000 -0.00012 0.00003 -0.00009 -0.98163 D32 -3.04461 0.00000 0.00004 0.00000 0.00005 -3.04456 D33 -3.06272 -0.00000 -0.00003 0.00001 -0.00002 -3.06274 D34 1.11076 -0.00000 -0.00010 0.00004 -0.00006 1.11071 D35 -0.95230 0.00000 0.00007 0.00000 0.00007 -0.95223 D36 -0.97689 -0.00000 0.00005 -0.00004 0.00001 -0.97688 D37 -3.08659 -0.00000 -0.00002 -0.00001 -0.00003 -3.08662 D38 1.13353 0.00000 0.00015 -0.00005 0.00010 1.13363 D39 -0.04055 -0.00000 -0.00018 0.00021 0.00002 -0.04053 D40 -3.12980 -0.00000 -0.00003 0.00002 -0.00001 -3.12981 D41 1.99640 -0.00000 -0.00012 0.00021 0.00009 1.99649 D42 -1.09285 -0.00000 0.00003 0.00003 0.00006 -1.09278 D43 -2.18455 0.00000 -0.00024 0.00028 0.00004 -2.18451 D44 1.00939 -0.00000 -0.00009 0.00010 0.00001 1.00940 D45 0.12396 0.00000 -0.00034 0.00007 -0.00027 0.12369 D46 -3.01604 0.00000 -0.00024 0.00009 -0.00015 -3.01619 D47 -1.91115 -0.00000 -0.00042 0.00004 -0.00038 -1.91153 D48 1.23204 -0.00000 -0.00032 0.00006 -0.00026 1.23178 D49 2.26584 -0.00000 -0.00029 -0.00002 -0.00031 2.26553 D50 -0.87416 -0.00000 -0.00018 0.00000 -0.00018 -0.87434 D51 -3.11090 0.00000 0.00003 -0.00006 -0.00003 -3.11092 D52 -0.02485 -0.00000 -0.00010 -0.00004 -0.00013 -0.02498 D53 -0.01966 0.00000 -0.00012 0.00012 0.00000 -0.01966 D54 3.06638 -0.00000 -0.00024 0.00014 -0.00011 3.06628 D55 0.05218 -0.00000 0.00009 -0.00008 0.00001 0.05219 D56 -3.13101 0.00000 -0.00007 0.00015 0.00008 -3.13094 D57 -3.03820 -0.00000 0.00024 -0.00026 -0.00002 -3.03822 D58 0.06180 -0.00000 0.00008 -0.00003 0.00005 0.06185 D59 -3.13917 0.00000 -0.00005 0.00007 0.00002 -3.13915 D60 -0.04973 -0.00000 0.00007 -0.00011 -0.00004 -0.04976 D61 0.05594 0.00000 0.00007 0.00006 0.00012 0.05606 D62 -3.13780 0.00000 0.00019 -0.00013 0.00006 -3.13774 D63 -3.11607 -0.00000 0.00014 -0.00018 -0.00004 -3.11611 D64 0.07928 -0.00000 0.00009 -0.00006 0.00003 0.07931 D65 0.07838 -0.00000 0.00002 0.00000 0.00002 0.07841 D66 -3.00946 0.00000 -0.00003 0.00012 0.00009 -3.00937 D67 -0.03630 0.00000 -0.00006 0.00009 0.00003 -0.03627 D68 3.04898 -0.00000 -0.00001 -0.00003 -0.00004 3.04894 D69 3.06566 0.00000 -0.00015 0.00016 0.00001 3.06566 D70 -0.03342 -0.00000 0.00001 -0.00008 -0.00007 -0.03349 D71 0.06611 0.00000 0.00013 0.00013 0.00026 0.06637 D72 -3.12750 0.00000 0.00023 0.00002 0.00025 -3.12724 D73 -3.07706 0.00000 0.00003 0.00011 0.00014 -3.07692 D74 0.01252 0.00000 0.00013 -0.00000 0.00013 0.01265 D75 0.00495 0.00000 -0.00015 0.00020 0.00004 0.00500 D76 3.13727 0.00000 -0.00010 0.00015 0.00005 3.13732 D77 -3.12955 -0.00000 -0.00012 -0.00003 -0.00014 -3.12969 D78 0.00277 -0.00000 -0.00006 -0.00007 -0.00013 0.00264 D79 -3.08742 -0.00000 -0.00079 -0.00030 -0.00109 -3.08850 D80 0.05419 -0.00000 -0.00073 -0.00031 -0.00105 0.05315 D81 0.06395 -0.00000 -0.00085 -0.00025 -0.00110 0.06285 D82 -3.07763 -0.00000 -0.00079 -0.00026 -0.00106 -3.07868 D83 -3.13932 -0.00000 0.00002 -0.00002 0.00000 -3.13931 D84 0.00693 -0.00000 -0.00005 -0.00003 -0.00008 0.00684 D85 0.00226 -0.00000 -0.00004 0.00000 -0.00004 0.00222 D86 -3.13468 -0.00000 -0.00011 -0.00001 -0.00013 -3.13481 D87 3.13951 -0.00000 -0.00002 0.00001 -0.00000 3.13951 D88 -0.00098 -0.00000 -0.00002 0.00001 -0.00001 -0.00099 D89 -0.00207 0.00000 0.00004 -0.00001 0.00004 -0.00203 D90 3.14063 0.00000 0.00003 -0.00001 0.00003 3.14066 D91 -0.00081 0.00000 0.00001 0.00000 0.00002 -0.00079 D92 -3.14082 -0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D93 3.13624 0.00000 0.00008 0.00002 0.00010 3.13634 D94 -0.00378 0.00000 0.00006 0.00001 0.00007 -0.00370 D95 -0.00087 0.00000 0.00001 -0.00000 0.00001 -0.00086 D96 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D97 3.13915 0.00000 0.00003 0.00000 0.00004 3.13918 D98 -0.00191 0.00000 0.00002 0.00001 0.00003 -0.00188 D99 0.00106 -0.00000 -0.00001 -0.00000 -0.00001 0.00105 D100 -3.14108 0.00000 -0.00002 0.00001 -0.00001 -3.14108 D101 -3.14107 -0.00000 0.00001 -0.00001 -0.00000 -3.14107 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00042 -0.00000 -0.00002 0.00001 -0.00001 0.00041 D104 3.14090 0.00000 -0.00001 0.00001 -0.00000 3.14089 D105 -3.14062 -0.00000 -0.00001 -0.00000 -0.00002 -3.14064 D106 -0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005049 0.000006 NO RMS Displacement 0.000845 0.000004 NO Predicted change in Energy=-1.222625D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175843 5.330393 7.729715 2 9 0 -0.352215 7.446076 1.379249 3 9 0 2.910619 10.176585 4.808056 4 8 0 2.679422 5.922058 5.014892 5 1 0 1.730374 5.729751 4.974933 6 7 0 5.249663 6.053244 1.654867 7 7 0 4.961970 8.132502 2.521811 8 7 0 4.759759 7.180752 3.477488 9 7 0 1.859319 7.716782 8.755513 10 7 0 -0.059557 9.160254 15.994955 11 6 0 5.251585 7.403560 1.455153 12 6 0 4.933031 5.953425 2.936537 13 6 0 4.385857 7.546917 4.829154 14 6 0 2.869522 7.325198 5.116699 15 6 0 1.982371 8.111723 4.083234 16 6 0 1.173199 7.415238 3.175260 17 6 0 0.427525 8.134789 2.248517 18 6 0 0.413939 9.533790 2.231253 19 6 0 1.243471 10.211191 3.109577 20 6 0 2.016812 9.507118 3.993981 21 6 0 2.514783 7.838558 6.464178 22 6 0 2.176378 7.115274 7.594374 23 6 0 1.753480 5.489198 9.366209 24 6 0 1.629413 6.836943 9.745957 25 6 0 1.269046 7.314958 11.094956 26 6 0 1.084093 6.425077 12.166771 27 6 0 0.742482 6.894940 13.428224 28 6 0 0.580037 8.274522 13.639319 29 6 0 0.764613 9.173573 12.574574 30 6 0 1.105705 8.693507 11.317720 31 6 0 0.227209 8.763405 14.939185 32 1 0 5.478100 7.860824 0.501706 33 1 0 4.818874 5.043495 3.506436 34 1 0 1.146241 6.333714 3.136221 35 1 0 -0.283961 10.039085 1.565131 36 1 0 2.516254 8.915201 6.590403 37 1 0 1.607960 4.610796 9.978709 38 1 0 1.209005 5.357213 12.028259 39 1 0 0.602398 6.201584 14.249656 40 1 0 0.639651 10.238078 12.737922 41 1 0 1.248558 9.381632 10.493411 42 1 0 4.638141 8.595613 4.965333 43 1 0 4.954032 6.937463 5.535499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155111 0.000000 3 F 5.706274 5.464292 0.000000 4 O 2.823813 4.973063 4.265822 0.000000 5 H 2.818998 4.495764 4.603821 0.969160 0.000000 6 N 6.846507 5.779013 5.693476 4.232389 4.849009 7 N 6.537322 5.478795 3.689612 4.038755 4.715319 8 N 5.308662 5.532204 3.763608 2.876756 3.677625 9 N 2.616735 7.705417 4.768467 4.229166 4.272904 10 N 9.379714 14.718795 11.619018 11.770714 11.679601 11 C 7.288919 5.604475 4.940825 4.634934 5.252563 12 C 5.564603 5.708501 5.042600 3.065827 3.802907 13 C 4.267363 5.861855 3.015283 2.363596 3.221014 14 C 3.359805 4.935863 2.868338 1.419614 1.965505 15 C 4.590213 3.633857 2.377113 2.479618 2.555861 16 C 5.108319 2.356586 3.648245 2.807586 2.527871 17 C 6.400374 1.355710 4.109249 4.197625 3.861991 18 C 7.141844 2.381482 3.645066 5.091725 4.871498 19 C 6.785070 3.631269 2.380212 4.908039 4.878517 20 C 5.605893 4.086198 1.381953 3.786023 3.913160 21 C 2.829727 5.850661 2.892369 2.408424 2.698187 22 C 1.790005 6.717961 4.204082 2.886269 2.996676 23 C 1.697564 8.488513 6.639829 4.469753 4.397920 24 C 2.575560 8.619728 6.097341 4.931786 4.898851 25 C 4.010689 9.850921 7.099914 6.395037 6.338800 26 C 4.698694 10.930511 8.459356 7.344895 7.254219 27 C 6.080735 12.111148 9.475089 8.688060 8.590211 28 C 6.792489 12.323341 9.329559 9.182714 9.103335 29 C 6.343048 11.382744 8.119740 8.449120 8.399235 30 C 5.032843 10.121997 6.916138 7.062801 7.028869 31 C 8.219441 13.636091 10.575327 10.610287 10.523729 32 H 8.339789 5.910556 5.522622 5.653340 6.212623 33 H 4.990391 6.085843 5.628878 2.761262 3.488017 34 H 4.813202 2.563137 4.547056 2.459575 2.021594 35 H 8.137844 2.600559 4.554208 6.134525 5.852748 36 H 3.776872 6.127200 2.218868 3.386409 3.657109 37 H 2.428639 9.264546 7.707826 5.244704 5.128822 38 H 4.406016 10.963676 8.846082 7.188080 7.082374 39 H 6.763456 12.965625 10.501063 9.469584 9.354968 40 H 7.178258 11.738762 8.248869 9.079310 9.043157 41 H 4.991034 9.453932 5.976426 6.635526 6.634907 42 H 4.936232 6.251808 2.347028 3.314655 4.082692 43 H 3.887878 6.759391 3.898284 2.544785 3.487804 6 7 8 9 10 6 N 0.000000 7 N 2.271051 0.000000 8 N 2.198460 1.363831 0.000000 9 N 8.042448 6.975550 6.046274 0.000000 10 N 15.603828 14.415187 13.558437 7.627268 0.000000 11 C 1.365007 1.324006 2.093173 8.056105 15.578833 12 C 1.323971 2.218380 1.352399 6.813047 14.343359 13 C 3.612938 2.449214 1.449442 4.672102 12.125991 14 C 4.389444 3.429799 2.506167 3.796685 11.414175 15 C 4.561743 3.363997 2.991240 4.690556 12.130870 16 C 4.558968 3.911042 3.606902 5.630356 12.996512 17 C 5.285666 4.542674 4.603130 6.675759 13.793237 18 C 5.985871 4.767873 5.096669 6.925071 13.776909 19 C 5.954350 4.300424 4.656522 6.203059 12.993665 20 C 5.277502 3.568026 3.633525 5.089429 12.184211 21 C 5.813466 4.649449 3.793803 2.386353 9.960413 22 C 6.771317 5.875812 4.860751 1.345578 8.930347 23 C 8.485649 8.007948 6.824669 2.312203 7.791279 24 C 8.898659 8.060564 7.015054 1.344602 6.877526 25 C 10.322427 9.370425 8.380269 2.445992 5.401879 26 C 11.313283 10.534633 9.464947 3.729097 4.841913 27 C 12.634677 11.759484 10.734866 4.874113 3.516109 28 C 13.052454 11.950752 11.042157 5.079291 2.596656 29 C 12.210328 10.943476 10.133583 4.231530 3.518301 30 C 10.840392 9.620474 8.781217 2.843735 4.842749 31 C 14.458324 13.304404 12.426557 6.480510 1.163776 32 H 2.156225 2.102623 3.135887 9.013415 16.504391 33 H 2.152552 3.245293 2.138270 6.592286 14.025330 34 H 4.371630 4.262971 3.727124 5.830763 13.220829 35 H 6.820262 5.663046 6.104612 7.854192 14.458303 36 H 6.326281 4.811193 4.210922 2.560366 9.753997 37 H 9.199402 8.902647 7.668402 3.347617 7.724855 38 H 11.154310 10.590539 9.436569 4.086728 5.639774 39 H 13.425639 12.660041 11.588012 5.836204 3.498283 40 H 12.712165 11.290917 10.586698 4.868686 3.501266 41 H 10.257040 8.882351 8.148349 2.482951 5.659254 42 H 4.218624 2.508014 2.056771 4.781178 12.001656 43 H 3.991058 3.241989 2.081428 4.533550 11.810042 11 12 13 14 15 11 C 0.000000 12 C 2.097348 0.000000 13 C 3.486248 2.533893 0.000000 14 C 4.368900 3.300444 1.559202 0.000000 15 C 4.253946 3.831391 2.579175 1.572803 0.000000 16 C 4.426301 4.041067 3.615781 2.579691 1.401523 17 C 4.943245 5.052851 4.761688 3.852955 2.405050 18 C 5.342567 5.808496 5.145181 4.385609 2.812843 19 C 5.165741 5.636609 4.464291 3.873182 2.429350 20 C 4.618913 4.717124 3.186264 2.597766 1.398671 21 C 5.724477 4.673959 2.501854 1.484950 2.454990 22 C 6.872412 5.535745 3.565747 2.581355 3.654950 23 C 8.859251 7.187887 5.634579 4.761804 5.902530 24 C 9.065243 7.619888 5.681285 4.817291 5.815160 25 C 10.430449 9.046455 7.002041 6.188795 7.092807 26 C 11.535345 10.011693 8.124087 7.328130 8.306339 27 C 12.804106 11.336783 9.361797 8.590161 9.505090 28 C 13.078067 11.784973 9.624587 8.875697 9.659804 29 C 12.120536 10.983479 8.703501 7.966620 8.643687 30 C 10.776016 9.612528 7.360404 6.590598 7.310596 31 C 14.453811 13.194859 10.999405 10.272852 11.016214 32 H 1.081415 3.140648 4.474186 5.328201 5.011028 33 H 3.156725 1.079717 2.864299 3.405743 4.218112 34 H 4.563377 3.811072 3.851363 2.806249 2.181116 35 H 6.131913 6.766859 6.218677 5.470217 3.897669 36 H 6.011479 5.288068 2.910260 2.196523 2.686355 37 H 9.681247 7.902590 6.546406 5.709523 6.866827 38 H 11.503068 9.842928 8.167882 7.375632 8.444457 39 H 13.665979 12.116213 10.240621 9.476986 10.435952 40 H 12.514204 11.526426 9.155600 8.458146 9.012653 41 H 10.081027 9.079333 6.729980 5.980425 6.575829 42 H 3.757482 3.344268 1.087178 2.182860 2.839958 43 H 4.117646 2.779096 1.092327 2.161229 3.509805 16 17 18 19 20 16 C 0.000000 17 C 1.390194 0.000000 18 C 2.440469 1.399173 0.000000 19 C 2.797607 2.391367 1.385080 0.000000 20 C 2.399573 2.730525 2.382672 1.369652 0.000000 21 C 3.577153 4.713406 5.020459 4.301043 3.022241 22 C 4.541466 5.716301 6.141538 5.528872 4.325415 23 C 6.509547 7.708362 8.310276 7.855111 6.713707 24 C 6.611854 7.703282 8.075961 7.454934 6.353357 25 C 7.920910 8.924112 9.177127 8.494415 7.469174 26 C 9.046305 10.085930 10.432053 9.817985 8.784273 27 C 10.275188 11.252656 11.508415 10.850022 9.871795 28 C 10.516022 11.392680 11.478559 10.726896 9.829352 29 C 9.571091 10.383649 10.355531 9.533736 8.677893 30 C 8.242462 9.111670 9.151420 8.348410 7.424906 31 C 11.878652 12.707807 12.732632 11.961125 11.115452 32 H 5.087102 5.351141 5.606770 5.500663 5.185247 33 H 4.361856 5.515651 6.418122 6.296513 5.292748 34 H 1.082564 2.132709 3.405249 3.878787 3.400609 35 H 3.405937 2.144661 1.089085 2.178986 3.387604 36 H 3.964453 4.880964 4.878992 3.926285 2.709467 37 H 7.371623 8.577169 9.256599 8.870301 7.743262 38 H 9.089133 10.196519 10.679759 10.154072 9.078760 39 H 11.155313 12.157105 12.473216 11.857035 10.867658 40 H 9.984868 10.700301 10.532666 9.647297 8.881856 41 H 7.578108 8.378962 8.305601 7.430290 6.545881 42 H 4.074736 5.032170 5.118520 4.192578 2.940363 43 H 4.482599 5.720761 6.186388 5.510957 4.196030 21 22 23 24 25 21 C 0.000000 22 C 1.383836 0.000000 23 C 3.810624 2.441795 0.000000 24 C 3.543613 2.237397 1.405708 0.000000 25 C 4.823912 3.621767 2.560594 1.475859 0.000000 26 C 6.046849 4.751449 3.027722 2.515422 1.405306 27 C 7.247717 6.011523 4.415676 3.788020 2.428544 28 C 7.444190 6.358735 5.233972 4.280898 2.805223 29 C 6.494790 5.570643 4.984584 3.769455 2.428615 30 C 5.125750 4.183355 3.807309 2.488280 1.405952 31 C 8.826896 7.775721 6.641385 5.713760 4.238104 32 H 6.658288 7.858954 9.903373 10.065629 11.411881 33 H 4.676478 5.290207 6.628139 7.233307 8.680233 34 H 3.900354 4.641891 6.316224 6.646450 8.019936 35 H 6.056067 7.138187 9.257940 8.991142 10.032460 36 H 1.084018 2.088831 4.474865 3.881130 4.940375 37 H 4.857232 3.504363 1.080705 2.238383 2.945057 38 H 6.230661 4.866818 2.720365 2.752316 2.169661 39 H 8.182333 6.899638 5.067597 4.662804 3.411181 40 H 6.973785 6.210436 5.929664 4.636723 3.411760 41 H 4.496569 3.794950 4.083696 2.679400 2.152537 42 H 2.707086 3.894039 6.110548 5.916058 7.110777 43 H 2.761223 3.462073 5.197629 5.365739 6.680508 26 27 28 29 30 26 C 0.000000 27 C 1.388788 0.000000 28 C 2.417212 1.405060 0.000000 29 C 2.796891 2.433387 1.405718 0.000000 30 C 2.422216 2.796605 2.416960 1.387980 0.000000 31 C 3.726701 2.457574 1.432881 2.459355 3.727151 32 H 12.547606 13.800502 14.027082 13.026680 11.696040 33 H 9.531986 10.885159 11.449130 10.757588 9.387564 34 H 9.031226 10.315198 10.695905 9.863718 8.515115 35 H 11.283944 12.315527 12.232996 11.093081 9.942572 36 H 6.272774 7.347348 7.338026 6.240618 4.938251 37 H 2.890271 4.226762 5.280111 5.316829 4.325938 38 H 1.084031 2.131232 3.391431 3.880792 3.412682 39 H 2.149508 1.084028 2.161037 3.415396 3.880625 40 H 3.881072 3.415210 2.161394 1.084191 2.149390 41 H 3.401235 3.879803 3.401374 2.146795 1.083239 42 H 8.318846 9.470426 9.581719 8.557967 7.269148 43 H 7.694982 8.946177 9.305453 8.491172 7.164314 31 32 33 34 35 31 C 0.000000 32 H 15.389194 0.000000 33 H 12.869688 4.171369 0.000000 34 H 12.085445 5.295067 3.910237 0.000000 35 H 13.444478 6.251163 7.400237 4.271250 0.000000 36 H 8.658230 6.852479 5.459214 4.524642 5.861542 37 H 6.614904 10.740309 7.237922 7.071157 10.189896 38 H 4.586890 12.544108 9.260185 8.945715 11.559668 39 H 2.679392 14.680996 11.598991 11.127517 13.281913 40 H 2.681479 13.371121 11.387270 10.377540 11.212667 41 H 4.603288 10.956097 8.965735 7.964203 9.082679 42 H 10.906980 4.601022 3.844293 4.544800 6.154029 43 H 10.682052 5.144541 2.778935 4.540960 7.267768 36 37 38 39 40 36 H 0.000000 37 H 5.552794 0.000000 38 H 6.628609 2.217421 0.000000 39 H 8.348097 4.667199 2.452660 0.000000 40 H 6.562289 6.341701 4.964940 4.310454 0.000000 41 H 4.130144 4.811960 4.307351 4.963829 2.478325 42 H 2.691727 7.084822 8.493005 10.402752 8.893748 43 H 3.311651 6.029237 7.660180 9.768049 9.021244 41 42 43 41 H 0.000000 42 H 6.531979 0.000000 43 H 6.654728 1.781667 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098857 0.0578038 0.0546297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5259617331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.001073 -0.000601 0.000361 Rot= 1.000000 0.000010 -0.000003 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2360 1872. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1269. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780957 A.U. after 8 cycles NFock= 8 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 -0.000004645 -0.000003004 -0.000005084 2 9 -0.000000872 0.000000912 0.000000932 3 9 0.000005179 0.000006981 0.000003638 4 8 -0.000009310 0.000002141 -0.000003762 5 1 0.000009659 0.000002042 0.000003045 6 7 0.000005961 0.000003570 0.000008321 7 7 0.000018304 -0.000002581 0.000003392 8 7 -0.000013052 0.000000239 0.000004187 9 7 -0.000002499 -0.000002545 -0.000002925 10 7 0.000001758 0.000001017 0.000006513 11 6 -0.000016093 0.000000063 -0.000013223 12 6 0.000002754 -0.000005049 -0.000004556 13 6 0.000003229 -0.000004649 -0.000004078 14 6 0.000007568 -0.000002921 0.000001581 15 6 -0.000005412 0.000004657 -0.000006910 16 6 -0.000000713 0.000001451 -0.000000602 17 6 -0.000000952 -0.000008201 -0.000001115 18 6 -0.000001431 0.000011871 0.000000918 19 6 0.000006180 -0.000003953 0.000003783 20 6 -0.000012288 -0.000002448 -0.000005835 21 6 -0.000004744 0.000004270 0.000006756 22 6 0.000002334 0.000003952 -0.000000546 23 6 0.000004527 0.000003327 0.000010027 24 6 -0.000001550 -0.000005554 -0.000007491 25 6 -0.000000379 -0.000002885 0.000002849 26 6 -0.000001126 -0.000002479 0.000000287 27 6 0.000000904 -0.000005658 0.000003027 28 6 0.000000763 0.000002562 0.000006369 29 6 0.000001365 0.000002141 -0.000001997 30 6 0.000002569 0.000003091 0.000002701 31 6 0.000000806 -0.000003826 -0.000011055 32 1 -0.000001114 0.000000865 0.000000970 33 1 -0.000000636 0.000002095 -0.000001022 34 1 0.000001530 0.000002518 0.000004336 35 1 0.000001556 -0.000000732 0.000001354 36 1 0.000000775 -0.000003152 -0.000001522 37 1 0.000001477 0.000001679 -0.000001753 38 1 -0.000001471 0.000003312 0.000001037 39 1 0.000000858 0.000001051 -0.000001704 40 1 0.000001850 -0.000002095 -0.000000137 41 1 0.000000594 -0.000001388 0.000001001 42 1 -0.000001408 -0.000004666 -0.000000214 43 1 -0.000002805 0.000001978 -0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018304 RMS 0.000004830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011030 RMS 0.000002730 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.62D-08 DEPred=-1.22D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.43D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00237 0.00826 0.00927 0.01086 Eigenvalues --- 0.01206 0.01463 0.01498 0.01624 0.01730 Eigenvalues --- 0.01747 0.01763 0.01944 0.02015 0.02018 Eigenvalues --- 0.02043 0.02083 0.02087 0.02110 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02203 Eigenvalues --- 0.02237 0.02251 0.02314 0.02337 0.02408 Eigenvalues --- 0.02449 0.02452 0.03120 0.03623 0.04396 Eigenvalues --- 0.05503 0.05809 0.06471 0.07020 0.07660 Eigenvalues --- 0.07925 0.08192 0.09447 0.12489 0.13025 Eigenvalues --- 0.15784 0.15828 0.15973 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16082 0.16289 Eigenvalues --- 0.16522 0.17746 0.20298 0.21468 0.22032 Eigenvalues --- 0.22514 0.22985 0.23233 0.23619 0.23773 Eigenvalues --- 0.23897 0.24047 0.24450 0.24868 0.24947 Eigenvalues --- 0.25009 0.25050 0.25220 0.25775 0.26198 Eigenvalues --- 0.26454 0.27437 0.31143 0.32959 0.33655 Eigenvalues --- 0.34397 0.34717 0.35002 0.35105 0.35299 Eigenvalues --- 0.35372 0.35394 0.35521 0.35570 0.35745 Eigenvalues --- 0.35897 0.35974 0.36257 0.37902 0.38779 Eigenvalues --- 0.39138 0.39711 0.40981 0.41195 0.41907 Eigenvalues --- 0.42626 0.43911 0.44320 0.44775 0.45304 Eigenvalues --- 0.45778 0.45880 0.46113 0.46465 0.47851 Eigenvalues --- 0.48395 0.49646 0.50578 0.50693 0.52383 Eigenvalues --- 0.52456 0.53209 0.54569 0.54872 0.58744 Eigenvalues --- 0.61194 0.64619 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.39738015D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.78312 -1.78312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00152240 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 -0.00009 0.00002 -0.00008 3.38254 R2 3.20793 0.00000 0.00004 -0.00003 0.00001 3.20794 R3 2.56192 -0.00000 0.00001 0.00000 0.00001 2.56193 R4 2.61151 0.00001 -0.00010 0.00004 -0.00007 2.61145 R5 1.83145 -0.00001 0.00006 -0.00004 0.00002 1.83146 R6 2.68268 -0.00000 -0.00008 0.00002 -0.00006 2.68262 R7 2.57949 -0.00000 -0.00003 0.00001 -0.00001 2.57948 R8 2.50194 -0.00000 0.00001 0.00000 0.00002 2.50196 R9 2.57727 0.00000 -0.00002 0.00002 -0.00001 2.57726 R10 2.50201 0.00000 0.00001 -0.00001 0.00001 2.50202 R11 2.55566 0.00000 -0.00001 -0.00001 -0.00002 2.55565 R12 2.73905 -0.00000 0.00001 0.00000 0.00001 2.73906 R13 2.54277 -0.00000 -0.00001 0.00000 -0.00000 2.54277 R14 2.54093 0.00000 0.00002 -0.00000 0.00002 2.54095 R15 2.19922 0.00001 -0.00001 0.00001 -0.00000 2.19921 R16 2.04358 -0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04037 -0.00000 0.00001 -0.00000 0.00000 2.04037 R18 2.94646 0.00000 -0.00001 -0.00000 -0.00001 2.94645 R19 2.05447 -0.00000 0.00001 -0.00001 0.00000 2.05447 R20 2.06420 -0.00000 0.00002 -0.00001 0.00001 2.06421 R21 2.97217 0.00001 0.00014 -0.00006 0.00008 2.97224 R22 2.80615 0.00001 -0.00006 0.00003 -0.00004 2.80611 R23 2.64850 -0.00000 0.00004 -0.00002 0.00002 2.64851 R24 2.64310 0.00000 -0.00002 0.00002 -0.00001 2.64310 R25 2.62709 -0.00000 -0.00000 0.00000 -0.00000 2.62708 R26 2.04575 -0.00000 0.00001 -0.00000 0.00001 2.04576 R27 2.64405 0.00001 -0.00002 0.00001 -0.00001 2.64404 R28 2.61742 -0.00000 -0.00003 0.00002 -0.00001 2.61741 R29 2.05807 -0.00000 0.00001 -0.00000 0.00000 2.05808 R30 2.58827 -0.00001 0.00006 -0.00002 0.00004 2.58831 R31 2.61507 0.00000 0.00003 -0.00001 0.00003 2.61510 R32 2.04850 -0.00000 0.00001 -0.00000 0.00001 2.04850 R33 2.65640 -0.00001 0.00001 -0.00000 0.00001 2.65641 R34 2.04224 -0.00000 0.00001 -0.00000 0.00000 2.04224 R35 2.78897 0.00001 -0.00001 0.00001 0.00000 2.78897 R36 2.65564 0.00000 0.00001 -0.00000 0.00001 2.65565 R37 2.65686 0.00000 0.00001 -0.00001 -0.00000 2.65686 R38 2.62443 0.00000 -0.00002 0.00002 -0.00001 2.62442 R39 2.04852 -0.00000 0.00001 -0.00001 -0.00000 2.04852 R40 2.65518 0.00000 -0.00001 -0.00000 -0.00001 2.65517 R41 2.04852 -0.00000 0.00002 -0.00001 0.00001 2.04852 R42 2.65642 0.00000 -0.00002 0.00001 -0.00001 2.65641 R43 2.70775 -0.00001 0.00003 -0.00001 0.00001 2.70776 R44 2.62290 -0.00000 -0.00000 0.00001 0.00000 2.62291 R45 2.04882 -0.00000 0.00002 -0.00001 0.00000 2.04883 R46 2.04703 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 A1 1.55048 0.00000 0.00001 -0.00000 0.00001 1.55049 A2 1.90732 0.00000 0.00002 -0.00002 0.00001 1.90733 A3 1.78908 0.00000 -0.00003 0.00003 -0.00000 1.78908 A4 1.78519 0.00000 -0.00004 0.00003 -0.00000 1.78518 A5 1.91137 -0.00000 0.00002 -0.00001 0.00001 1.91138 A6 2.11229 -0.00000 0.00002 0.00001 0.00003 2.11232 A7 2.25922 0.00000 -0.00005 0.00001 -0.00004 2.25918 A8 1.96429 0.00000 -0.00000 0.00001 0.00001 1.96430 A9 2.01136 -0.00000 0.00005 -0.00004 0.00000 2.01137 A10 2.15026 0.00000 -0.00003 0.00002 -0.00001 2.15026 A11 2.12154 0.00000 -0.00001 0.00001 0.00000 2.12154 A12 1.92776 -0.00000 0.00000 -0.00001 -0.00000 1.92776 A13 2.21402 0.00000 -0.00007 0.00004 -0.00003 2.21399 A14 2.14140 -0.00000 0.00006 -0.00003 0.00003 2.14143 A15 1.96809 0.00000 -0.00002 0.00002 0.00000 1.96809 A16 1.87615 -0.00000 0.00004 -0.00002 0.00002 1.87617 A17 1.90487 -0.00000 -0.00007 0.00002 -0.00005 1.90482 A18 1.91744 -0.00000 0.00001 0.00001 0.00002 1.91745 A19 1.88311 -0.00000 0.00000 -0.00000 -0.00000 1.88311 A20 1.91398 0.00000 0.00003 -0.00003 0.00001 1.91399 A21 1.83129 -0.00000 0.00011 -0.00007 0.00004 1.83133 A22 1.95155 -0.00000 0.00002 -0.00001 0.00001 1.95156 A23 1.95496 -0.00000 0.00007 -0.00004 0.00003 1.95499 A24 1.93506 0.00000 -0.00003 0.00005 0.00002 1.93508 A25 1.92891 0.00000 0.00003 0.00003 0.00006 1.92897 A26 1.86359 -0.00000 -0.00019 0.00004 -0.00015 1.86344 A27 2.09767 -0.00001 -0.00002 -0.00000 -0.00002 2.09765 A28 2.12580 0.00001 -0.00003 0.00003 0.00000 2.12580 A29 2.05857 0.00000 0.00005 -0.00003 0.00002 2.05859 A30 2.07640 0.00000 -0.00006 0.00004 -0.00002 2.07638 A31 2.13437 -0.00001 0.00012 -0.00004 0.00008 2.13445 A32 2.07111 0.00000 -0.00007 0.00001 -0.00006 2.07105 A33 2.06348 0.00000 -0.00001 0.00000 -0.00001 2.06348 A34 2.08800 0.00000 -0.00004 0.00003 -0.00001 2.08799 A35 2.13053 -0.00000 0.00004 -0.00003 0.00001 2.13054 A36 2.06618 -0.00000 -0.00001 0.00002 0.00001 2.06619 A37 2.06880 -0.00000 0.00005 -0.00004 0.00001 2.06881 A38 2.14687 0.00000 -0.00005 0.00002 -0.00003 2.14684 A39 2.09003 0.00000 0.00002 -0.00003 -0.00001 2.09003 A40 2.05064 0.00000 0.00004 -0.00002 0.00002 2.05066 A41 2.09040 -0.00000 0.00001 -0.00002 -0.00000 2.09039 A42 2.14141 -0.00000 -0.00005 0.00003 -0.00002 2.14139 A43 2.23805 -0.00000 0.00002 0.00000 0.00002 2.23807 A44 2.03610 0.00000 0.00003 -0.00002 0.00001 2.03611 A45 2.00903 0.00000 -0.00005 0.00002 -0.00003 2.00900 A46 1.96106 -0.00000 0.00002 -0.00001 0.00001 1.96107 A47 2.19320 -0.00000 0.00001 0.00001 0.00001 2.19322 A48 2.12791 0.00000 -0.00003 0.00001 -0.00002 2.12790 A49 1.95205 -0.00000 -0.00002 0.00001 -0.00001 1.95203 A50 2.09883 -0.00000 -0.00003 -0.00001 -0.00004 2.09879 A51 2.23229 0.00000 0.00005 -0.00000 0.00005 2.23234 A52 1.99685 0.00000 -0.00001 -0.00001 -0.00002 1.99684 A53 2.09798 0.00000 -0.00004 0.00001 -0.00003 2.09795 A54 2.18831 -0.00000 0.00005 0.00000 0.00005 2.18836 A55 2.12254 0.00000 0.00000 0.00002 0.00002 2.12256 A56 2.08377 -0.00000 0.00002 -0.00002 0.00000 2.08377 A57 2.07688 -0.00000 -0.00002 0.00000 -0.00002 2.07686 A58 2.10702 0.00000 0.00001 -0.00000 0.00001 2.10704 A59 2.10734 0.00000 0.00000 0.00001 0.00001 2.10735 A60 2.06881 -0.00000 -0.00001 -0.00001 -0.00002 2.06879 A61 2.09104 -0.00000 0.00001 -0.00000 0.00000 2.09105 A62 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A63 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A64 2.09323 0.00000 -0.00001 0.00000 -0.00001 2.09322 A65 2.09412 -0.00000 0.00001 -0.00000 0.00001 2.09413 A66 2.09583 0.00000 -0.00000 0.00000 0.00000 2.09583 A67 2.09086 0.00000 0.00001 -0.00000 0.00001 2.09087 A68 2.09290 0.00000 -0.00001 0.00000 -0.00000 2.09289 A69 2.09942 -0.00000 -0.00000 0.00000 -0.00000 2.09942 A70 2.10733 0.00000 -0.00000 0.00001 0.00001 2.10733 A71 2.07942 -0.00000 0.00001 -0.00001 0.00000 2.07942 A72 2.09644 -0.00000 -0.00001 -0.00000 -0.00001 2.09643 A73 3.14141 -0.00000 0.00003 -0.00003 0.00000 3.14141 A74 3.14137 0.00000 -0.00010 0.00004 -0.00006 3.14131 D1 -0.00625 -0.00000 0.00018 -0.00036 -0.00018 -0.00643 D2 3.08760 -0.00000 0.00016 -0.00024 -0.00008 3.08752 D3 0.00073 0.00000 -0.00014 0.00038 0.00024 0.00097 D4 3.13601 0.00000 0.00016 0.00011 0.00027 3.13628 D5 -2.91085 -0.00000 0.00030 0.00013 0.00043 -2.91042 D6 -0.81202 -0.00000 0.00035 0.00014 0.00049 -0.81154 D7 1.27908 -0.00000 0.00016 0.00015 0.00032 1.27940 D8 0.00222 0.00001 -0.00022 0.00044 0.00022 0.00245 D9 3.13669 -0.00000 0.00005 -0.00009 -0.00004 3.13665 D10 -0.00418 -0.00000 0.00003 -0.00010 -0.00007 -0.00425 D11 3.13698 -0.00000 0.00007 -0.00014 -0.00007 3.13690 D12 -0.00321 0.00001 -0.00027 0.00048 0.00021 -0.00299 D13 -3.12066 0.00000 -0.00006 0.00032 0.00026 -3.12040 D14 0.00059 -0.00001 0.00030 -0.00058 -0.00027 0.00032 D15 -3.13400 -0.00000 0.00004 -0.00005 -0.00001 -3.13401 D16 0.00490 -0.00000 0.00015 -0.00025 -0.00009 0.00481 D17 -3.13628 -0.00000 0.00012 -0.00020 -0.00009 -3.13637 D18 3.11971 -0.00000 -0.00007 -0.00007 -0.00014 3.11957 D19 -0.02147 -0.00000 -0.00011 -0.00003 -0.00014 -0.02161 D20 1.79181 0.00000 -0.00042 0.00009 -0.00033 1.79148 D21 -0.32417 0.00000 -0.00045 0.00008 -0.00036 -0.32453 D22 -2.39889 0.00000 -0.00047 0.00011 -0.00036 -2.39924 D23 -1.32032 -0.00000 -0.00017 -0.00010 -0.00027 -1.32059 D24 2.84689 -0.00000 -0.00020 -0.00011 -0.00031 2.84658 D25 0.77217 -0.00000 -0.00022 -0.00008 -0.00030 0.77187 D26 0.01027 0.00000 -0.00017 0.00024 0.00006 0.01034 D27 -3.08562 0.00000 -0.00015 0.00012 -0.00003 -3.08565 D28 -0.00993 0.00000 0.00006 0.00006 0.00013 -0.00980 D29 3.14041 -0.00000 0.00005 -0.00006 -0.00002 3.14039 D30 1.12811 0.00000 -0.00008 0.00008 0.00000 1.12811 D31 -0.98163 0.00000 -0.00015 0.00011 -0.00004 -0.98167 D32 -3.04456 -0.00000 0.00008 0.00001 0.00009 -3.04447 D33 -3.06274 0.00000 -0.00003 0.00008 0.00004 -3.06270 D34 1.11071 0.00000 -0.00011 0.00010 -0.00000 1.11070 D35 -0.95223 -0.00000 0.00013 0.00000 0.00013 -0.95209 D36 -0.97688 -0.00000 0.00001 0.00005 0.00006 -0.97682 D37 -3.08662 0.00000 -0.00006 0.00007 0.00002 -3.08660 D38 1.13363 -0.00000 0.00018 -0.00003 0.00015 1.13378 D39 -0.04053 0.00000 0.00004 0.00000 0.00004 -0.04049 D40 -3.12981 0.00000 -0.00002 -0.00000 -0.00002 -3.12983 D41 1.99649 -0.00000 0.00017 -0.00006 0.00011 1.99660 D42 -1.09278 -0.00000 0.00011 -0.00006 0.00005 -1.09273 D43 -2.18451 0.00000 0.00007 0.00004 0.00010 -2.18440 D44 1.00940 0.00000 0.00001 0.00003 0.00005 1.00945 D45 0.12369 -0.00000 -0.00048 -0.00011 -0.00060 0.12309 D46 -3.01619 -0.00000 -0.00026 -0.00012 -0.00038 -3.01657 D47 -1.91153 0.00000 -0.00068 -0.00002 -0.00070 -1.91223 D48 1.23178 0.00000 -0.00046 -0.00003 -0.00049 1.23129 D49 2.26553 -0.00000 -0.00055 -0.00013 -0.00067 2.26486 D50 -0.87434 -0.00000 -0.00032 -0.00013 -0.00046 -0.87480 D51 -3.11092 0.00000 -0.00005 -0.00001 -0.00006 -3.11098 D52 -0.02498 0.00000 -0.00024 0.00008 -0.00016 -0.02515 D53 -0.01966 0.00000 0.00000 -0.00000 -0.00000 -0.01966 D54 3.06628 0.00000 -0.00019 0.00008 -0.00011 3.06617 D55 0.05219 0.00000 0.00002 0.00010 0.00012 0.05230 D56 -3.13094 -0.00000 0.00014 -0.00002 0.00012 -3.13081 D57 -3.03822 0.00000 -0.00003 0.00010 0.00006 -3.03815 D58 0.06185 -0.00000 0.00009 -0.00002 0.00007 0.06191 D59 -3.13915 0.00000 0.00004 -0.00006 -0.00002 -3.13916 D60 -0.04976 0.00000 -0.00007 0.00001 -0.00006 -0.04982 D61 0.05606 -0.00000 0.00022 -0.00014 0.00008 0.05614 D62 -3.13774 -0.00000 0.00011 -0.00007 0.00004 -3.13770 D63 -3.11611 -0.00000 -0.00007 0.00008 0.00001 -3.11610 D64 0.07931 -0.00000 0.00005 0.00003 0.00009 0.07939 D65 0.07841 -0.00000 0.00004 0.00001 0.00005 0.07846 D66 -3.00937 -0.00000 0.00016 -0.00004 0.00013 -3.00924 D67 -0.03627 -0.00000 0.00005 -0.00004 0.00002 -0.03625 D68 3.04894 -0.00000 -0.00007 0.00001 -0.00006 3.04888 D69 3.06566 -0.00000 0.00001 -0.00008 -0.00007 3.06559 D70 -0.03349 0.00000 -0.00012 0.00004 -0.00008 -0.03356 D71 0.06637 -0.00000 0.00047 -0.00019 0.00028 0.06665 D72 -3.12724 0.00000 0.00045 -0.00006 0.00039 -3.12686 D73 -3.07692 -0.00000 0.00025 -0.00018 0.00007 -3.07685 D74 0.01265 -0.00000 0.00023 -0.00005 0.00018 0.01283 D75 0.00500 -0.00000 0.00008 -0.00035 -0.00027 0.00473 D76 3.13732 -0.00000 0.00010 -0.00021 -0.00012 3.13721 D77 -3.12969 -0.00000 -0.00025 -0.00005 -0.00030 -3.12999 D78 0.00264 0.00000 -0.00023 0.00009 -0.00015 0.00249 D79 -3.08850 -0.00000 -0.00194 -0.00004 -0.00198 -3.09048 D80 0.05315 -0.00000 -0.00186 -0.00006 -0.00192 0.05123 D81 0.06285 -0.00000 -0.00196 -0.00018 -0.00213 0.06072 D82 -3.07868 -0.00000 -0.00188 -0.00020 -0.00208 -3.08076 D83 -3.13931 -0.00000 0.00000 -0.00001 -0.00001 -3.13932 D84 0.00684 -0.00000 -0.00015 -0.00002 -0.00017 0.00667 D85 0.00222 -0.00000 -0.00007 0.00000 -0.00007 0.00215 D86 -3.13481 -0.00000 -0.00022 -0.00000 -0.00023 -3.13504 D87 3.13951 0.00000 -0.00001 0.00002 0.00001 3.13951 D88 -0.00099 0.00000 -0.00002 0.00002 -0.00000 -0.00099 D89 -0.00203 0.00000 0.00006 -0.00000 0.00006 -0.00197 D90 3.14066 0.00000 0.00005 0.00000 0.00005 3.14071 D91 -0.00079 0.00000 0.00003 -0.00000 0.00003 -0.00076 D92 -3.14083 -0.00000 -0.00002 -0.00001 -0.00002 -3.14086 D93 3.13634 0.00000 0.00018 0.00000 0.00018 3.13652 D94 -0.00370 0.00000 0.00013 0.00000 0.00013 -0.00357 D95 -0.00086 -0.00000 0.00002 0.00000 0.00002 -0.00084 D96 3.14126 -0.00000 -0.00000 -0.00000 -0.00001 3.14125 D97 3.13918 0.00000 0.00006 0.00000 0.00007 3.13925 D98 -0.00188 0.00000 0.00004 0.00000 0.00004 -0.00184 D99 0.00105 0.00000 -0.00002 -0.00000 -0.00002 0.00103 D100 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D101 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 D103 0.00041 -0.00000 -0.00002 0.00000 -0.00002 0.00039 D104 3.14089 -0.00000 -0.00001 -0.00000 -0.00001 3.14089 D105 -3.14064 -0.00000 -0.00003 -0.00000 -0.00003 -3.14067 D106 -0.00016 -0.00000 -0.00001 -0.00001 -0.00002 -0.00018 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.009110 0.000006 NO RMS Displacement 0.001522 0.000004 NO Predicted change in Energy=-1.698693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176385 5.330301 7.729785 2 9 0 -0.352961 7.445150 1.380588 3 9 0 2.910536 10.176527 4.808025 4 8 0 2.680536 5.921944 5.015048 5 1 0 1.731530 5.729405 4.974988 6 7 0 5.249757 6.053827 1.654265 7 7 0 4.961346 8.133012 2.521147 8 7 0 4.760074 7.181245 3.476999 9 7 0 1.859762 7.716678 8.755504 10 7 0 -0.060456 9.160678 15.994459 11 6 0 5.250668 7.404113 1.454375 12 6 0 4.933819 5.953965 2.936113 13 6 0 4.386465 7.547287 4.828789 14 6 0 2.870292 7.325104 5.116792 15 6 0 1.982535 8.111425 4.083630 16 6 0 1.173185 7.414703 3.175982 17 6 0 0.426934 8.134069 2.249563 18 6 0 0.412895 9.533060 2.232361 19 6 0 1.242583 10.210700 3.110347 20 6 0 2.016557 9.506828 3.994390 21 6 0 2.515700 7.838425 6.464304 22 6 0 2.177071 7.115142 7.594451 23 6 0 1.753915 5.489112 9.366258 24 6 0 1.629620 6.836863 9.745927 25 6 0 1.268983 7.314969 11.094822 26 6 0 1.081471 6.424992 12.166118 27 6 0 0.739661 6.894957 13.427475 28 6 0 0.579559 8.274741 13.639010 29 6 0 0.766650 9.173883 12.574787 30 6 0 1.107923 8.693716 11.318018 31 6 0 0.226528 8.763738 14.938785 32 1 0 5.476447 7.861400 0.500764 33 1 0 4.820500 5.044014 3.506148 34 1 0 1.146537 6.333172 3.136824 35 1 0 -0.285501 10.038172 1.566617 36 1 0 2.517280 8.915063 6.590595 37 1 0 1.608537 4.610688 9.978765 38 1 0 1.204373 5.356943 12.027248 39 1 0 0.597577 6.201511 14.248492 40 1 0 0.643486 10.238549 12.738468 41 1 0 1.252699 9.381925 10.494117 42 1 0 4.638497 8.596049 4.964935 43 1 0 4.955043 6.937952 5.534918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154193 0.000000 3 F 5.706274 5.464262 0.000000 4 O 2.823828 4.973083 4.265821 0.000000 5 H 2.818880 4.495398 4.603784 0.969168 0.000000 6 N 6.846974 5.779370 5.693400 4.232394 4.848749 7 N 6.537668 5.478675 3.689388 4.038621 4.714909 8 N 5.309202 5.532424 3.763526 2.876789 3.677484 9 N 2.616705 7.704496 4.768393 4.229155 4.272938 10 N 9.379770 14.717127 11.618737 11.770722 11.679623 11 C 7.289216 5.604265 4.940593 4.634738 5.252018 12 C 5.565221 5.709057 5.042594 3.065988 3.802906 13 C 4.267934 5.861969 3.015245 2.363605 3.220985 14 C 3.359832 4.935888 2.868374 1.419583 1.965487 15 C 4.589845 3.633855 2.377095 2.479631 2.555688 16 C 5.107667 2.356584 3.648236 2.807597 2.527529 17 C 6.399573 1.355715 4.109215 4.197633 3.861648 18 C 7.141061 2.381475 3.645038 5.091728 4.871201 19 C 6.784504 3.631266 2.380199 4.908057 4.878316 20 C 5.605542 4.086208 1.381918 3.786027 3.913022 21 C 2.829711 5.850474 2.892382 2.408404 2.698323 22 C 1.789964 6.717296 4.204072 2.886263 2.996725 23 C 1.697571 8.487399 6.639813 4.469787 4.397896 24 C 2.575560 8.618558 6.097293 4.931807 4.898848 25 C 4.010706 9.849568 7.099790 6.395048 6.338795 26 C 4.698748 10.928219 8.459375 7.344921 7.253879 27 C 6.080789 12.108841 9.475036 8.688076 8.589927 28 C 6.792535 12.321799 9.329337 9.182727 9.103354 29 C 6.343069 11.382097 8.119368 8.449125 8.399546 30 C 5.032851 10.121543 6.915790 7.062808 7.029229 31 C 8.219497 13.634486 10.575073 10.610302 10.523757 32 H 8.340001 5.910105 5.522337 5.653085 6.211963 33 H 4.991233 6.086720 5.628990 2.761700 3.488407 34 H 4.812653 2.563075 4.547085 2.459672 2.021286 35 H 8.136927 2.600562 4.554176 6.134524 5.852426 36 H 3.776835 6.127242 2.218895 3.386408 3.657322 37 H 2.428622 9.263385 7.707808 5.244717 5.128785 38 H 4.406099 10.960715 8.846274 7.188131 7.081737 39 H 6.763519 12.962759 10.501092 9.469602 9.354497 40 H 7.178272 11.738715 8.248350 9.079309 9.043663 41 H 4.991031 9.454399 5.975906 6.635539 6.635584 42 H 4.936750 6.251940 2.346993 3.314658 4.082671 43 H 3.888820 6.759484 3.898301 2.544783 3.487857 6 7 8 9 10 6 N 0.000000 7 N 2.271051 0.000000 8 N 2.198459 1.363827 0.000000 9 N 8.042682 6.975698 6.046579 0.000000 10 N 15.604232 14.415434 13.558852 7.627244 0.000000 11 C 1.365001 1.324010 2.093170 8.056204 15.579076 12 C 1.323981 2.218377 1.352391 6.813391 14.343856 13 C 3.612934 2.449239 1.449450 4.672474 12.126432 14 C 4.389430 3.429664 2.506171 3.796673 11.414125 15 C 4.561826 3.363797 2.991314 4.690129 12.130235 16 C 4.559172 3.910875 3.607061 5.629711 12.995524 17 C 5.285963 4.542537 4.603323 6.674915 13.791797 18 C 5.986191 4.767802 5.096874 6.924165 13.775270 19 C 5.954596 4.300365 4.656692 6.202326 12.992336 20 C 5.277592 3.567856 3.633581 5.088952 12.183410 21 C 5.813461 4.649349 3.793822 2.386352 9.960361 22 C 6.771529 5.875939 4.861037 1.345576 8.930335 23 C 8.486145 8.008331 6.825223 2.312201 7.791366 24 C 8.899075 8.060884 7.015540 1.344611 6.877545 25 C 10.322846 9.370733 8.380741 2.445975 5.401898 26 C 11.314214 10.535474 9.465982 3.729138 4.841918 27 C 12.635543 11.760246 10.735811 4.874132 3.516119 28 C 13.052867 11.951026 11.042595 5.079270 2.596660 29 C 12.210274 10.943243 10.133498 4.231461 3.518301 30 C 10.840292 9.620197 8.781079 2.843650 4.842754 31 C 14.458732 13.304663 12.426981 6.480490 1.163773 32 H 2.156217 2.102629 3.135886 9.013440 16.504545 33 H 2.152547 3.245300 2.138284 6.592787 14.025996 34 H 4.371777 4.262775 3.727278 5.830295 13.220076 35 H 6.820687 5.663052 6.104869 7.853126 14.456254 36 H 6.326172 4.810973 4.210787 2.560330 9.753857 37 H 9.199915 8.903042 7.668957 3.347634 7.725058 38 H 11.155697 10.591854 9.438106 4.086832 5.639766 39 H 13.426807 12.661113 11.589276 5.836245 3.498296 40 H 12.711773 11.290299 10.586227 4.868589 3.501260 41 H 10.256495 8.881559 8.147675 2.482811 5.659249 42 H 4.218657 2.508133 2.056794 4.781535 12.002057 43 H 3.990991 3.242072 2.081402 4.534242 11.810916 11 12 13 14 15 11 C 0.000000 12 C 2.097348 0.000000 13 C 3.486260 2.533868 0.000000 14 C 4.368722 3.300534 1.559197 0.000000 15 C 4.253700 3.831645 2.579224 1.572844 0.000000 16 C 4.426050 4.041493 3.615871 2.579718 1.401533 17 C 4.943033 5.053337 4.761786 3.852977 2.405038 18 C 5.342446 5.808953 5.145288 4.385637 2.812830 19 C 5.165649 5.636965 4.464394 3.873232 2.429355 20 C 4.618718 4.717330 3.186297 2.597801 1.398667 21 C 5.724339 4.674037 2.501886 1.484931 2.454873 22 C 6.872484 5.536073 3.566099 2.581362 3.654626 23 C 8.859594 7.188508 5.635160 4.761840 5.902114 24 C 9.065517 7.620420 5.681826 4.817316 5.814694 25 C 10.430722 9.046982 7.002559 6.188790 7.092271 26 C 11.536131 10.012764 8.125203 7.328238 8.305575 27 C 12.804825 11.337773 9.362805 8.590230 9.504313 28 C 13.078325 11.785482 9.625057 8.875667 9.659208 29 C 12.120316 10.983497 8.703411 7.966491 8.643318 30 C 10.775754 9.612494 7.360247 6.590466 7.310293 31 C 14.454061 13.195361 10.999858 10.272814 11.015602 32 H 1.081417 3.140649 4.474207 5.327981 5.010675 33 H 3.156720 1.079719 2.864286 3.406003 4.218595 34 H 4.563052 3.811507 3.851487 2.806338 2.181173 35 H 6.131887 6.767390 6.218806 5.470239 3.897653 36 H 6.011250 5.288005 2.910091 2.196516 2.686384 37 H 9.681609 7.903217 6.546965 5.709540 6.866415 38 H 11.504306 9.844488 8.169525 7.375862 8.443565 39 H 13.667001 12.117516 10.241953 9.477111 10.435052 40 H 12.513629 11.526091 9.155097 8.457941 9.012432 41 H 10.080299 9.078820 6.729215 5.980196 6.575802 42 H 3.757591 3.344239 1.087179 2.182868 2.840016 43 H 4.117710 2.778933 1.092332 2.161228 3.509855 16 17 18 19 20 16 C 0.000000 17 C 1.390191 0.000000 18 C 2.440471 1.399168 0.000000 19 C 2.797628 2.391366 1.385076 0.000000 20 C 2.399595 2.730530 2.382680 1.369673 0.000000 21 C 3.577002 4.713214 5.020250 4.300876 3.022116 22 C 4.540968 5.715682 6.140900 5.528376 4.325086 23 C 6.508814 7.707401 8.309292 7.854379 6.713270 24 C 6.611082 7.702252 8.074873 7.454093 6.352843 25 C 7.920047 8.922924 9.175839 8.493397 7.468550 26 C 9.044914 10.084018 10.430081 9.816543 8.783464 27 C 10.273810 11.250730 11.506386 10.848511 9.870938 28 C 10.515085 11.391339 11.477054 10.725683 9.828616 29 C 9.570659 10.383009 10.354705 9.532949 8.677346 30 C 8.242141 9.111193 9.150777 8.347768 7.424439 31 C 11.877693 12.706417 12.731056 11.959850 11.114683 32 H 5.086688 5.350722 5.606463 5.500431 5.184949 33 H 4.362578 5.516418 6.418804 6.297047 5.293126 34 H 1.082567 2.132672 3.405226 3.878808 3.400654 35 H 3.405938 2.144665 1.089087 2.178970 3.387607 36 H 3.964499 4.880990 4.878991 3.926277 2.709463 37 H 7.370880 8.576186 9.255597 8.869567 7.742829 38 H 9.087368 10.194115 10.677369 10.152416 9.077885 39 H 11.153637 12.154760 12.470795 11.855289 10.866703 40 H 9.984779 10.700134 10.532291 9.646782 8.881421 41 H 7.578349 8.379243 8.305704 7.430143 6.545650 42 H 4.074839 5.032289 5.118657 4.192711 2.940415 43 H 4.482670 5.720842 6.186484 5.511061 4.196076 21 22 23 24 25 21 C 0.000000 22 C 1.383850 0.000000 23 C 3.810633 2.441789 0.000000 24 C 3.543631 2.237407 1.405713 0.000000 25 C 4.823900 3.621760 2.560634 1.475859 0.000000 26 C 6.046940 4.751503 3.027750 2.515438 1.405309 27 C 7.247772 6.011555 4.415721 3.788033 2.428551 28 C 7.444154 6.358727 5.234047 4.280913 2.805239 29 C 6.494662 5.570588 4.984665 3.769460 2.428620 30 C 5.125612 4.183291 3.807382 2.488281 1.405952 31 C 8.826854 7.775714 6.641472 5.713781 4.238125 32 H 6.658105 7.858956 9.903635 10.065823 11.412073 33 H 4.676700 5.290700 6.628947 7.234007 8.680926 34 H 3.900322 4.641542 6.315630 6.645850 8.019267 35 H 6.055819 7.137447 9.256757 8.989838 10.030899 36 H 1.084021 2.088824 4.474838 3.881106 4.940304 37 H 4.857228 3.504350 1.080707 2.238417 2.945168 38 H 6.230866 4.866939 2.720356 2.752349 2.169668 39 H 8.182437 6.899694 5.067627 4.662818 3.411189 40 H 6.973587 6.210351 5.929755 4.636726 3.411765 41 H 4.496327 3.794843 4.083782 2.679403 2.152538 42 H 2.707096 3.894363 6.111098 5.916584 7.111280 43 H 2.761341 3.462687 5.198608 5.366680 6.681445 26 27 28 29 30 26 C 0.000000 27 C 1.388784 0.000000 28 C 2.417209 1.405057 0.000000 29 C 2.796877 2.433374 1.405713 0.000000 30 C 2.422206 2.796598 2.416963 1.387982 0.000000 31 C 3.726707 2.457582 1.432887 2.459358 3.727159 32 H 12.548289 13.801123 14.027255 13.026390 11.695715 33 H 9.533232 10.886320 11.449807 10.757775 9.387698 34 H 9.029995 10.314002 10.695189 9.863523 8.515022 35 H 11.281538 12.313030 12.231136 11.092061 9.941781 36 H 6.272835 7.347359 7.337911 6.240373 4.937997 37 H 2.890331 4.226870 5.280291 5.317034 4.326122 38 H 1.084030 2.131215 3.391418 3.880777 3.412678 39 H 2.149507 1.084031 2.161036 3.415387 3.880620 40 H 3.881060 3.415199 2.161389 1.084193 2.149392 41 H 3.401229 3.879795 3.401371 2.146791 1.083238 42 H 8.320033 9.471495 9.582160 8.557742 7.268848 43 H 7.696785 8.947834 9.306351 8.491276 7.164306 31 32 33 34 35 31 C 0.000000 32 H 15.389358 0.000000 33 H 12.870358 4.171362 0.000000 34 H 12.084716 5.294565 3.911053 0.000000 35 H 13.442516 6.250954 7.400989 4.271219 0.000000 36 H 8.658102 6.852220 5.459272 4.524779 5.861511 37 H 6.615102 10.740594 7.238732 7.070541 10.188680 38 H 4.586882 12.545229 9.261935 8.944049 11.556749 39 H 2.679401 14.681915 11.600467 11.125999 13.278921 40 H 2.681477 13.370480 11.387114 10.377697 11.212199 41 H 4.603288 10.955325 8.965399 7.964667 9.082784 42 H 10.907396 4.601162 3.844234 4.544929 6.154188 43 H 10.682934 5.144641 2.778671 4.541072 7.267881 36 37 38 39 40 36 H 0.000000 37 H 5.552761 0.000000 38 H 6.628812 2.217325 0.000000 39 H 8.348174 4.667261 2.452636 0.000000 40 H 6.561940 6.341932 4.964928 4.310447 0.000000 41 H 4.129723 4.812163 4.307356 4.963824 2.478317 42 H 2.691487 7.085354 8.494780 10.404195 8.893016 43 H 3.311512 6.030177 7.662732 9.770170 9.020786 41 42 43 41 H 0.000000 42 H 6.530933 0.000000 43 H 6.653872 1.781676 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578060 0.0546339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5407143575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.001701 -0.000996 0.000589 Rot= 1.000000 0.000017 -0.000005 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2567 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2183 1850. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780958 A.U. after 8 cycles NFock= 8 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 0.000013045 -0.000012799 0.000002184 2 9 0.000001526 0.000001867 0.000003058 3 9 0.000015942 0.000013808 0.000013324 4 8 -0.000021202 -0.000010106 -0.000008140 5 1 0.000018600 0.000002966 0.000004369 6 7 -0.000015737 -0.000000188 0.000011194 7 7 -0.000017993 -0.000003477 -0.000007307 8 7 -0.000001433 0.000000694 0.000016601 9 7 0.000003066 -0.000004817 -0.000001898 10 7 0.000002489 0.000002958 0.000012247 11 6 0.000024000 0.000005529 -0.000004512 12 6 0.000002044 -0.000009307 -0.000017755 13 6 0.000011121 -0.000008846 -0.000004661 14 6 0.000011243 0.000013765 -0.000005747 15 6 -0.000002010 -0.000006485 -0.000003750 16 6 0.000000075 0.000008035 -0.000005529 17 6 -0.000005559 -0.000017342 -0.000006248 18 6 -0.000002824 0.000021400 0.000003372 19 6 0.000015690 -0.000009926 0.000011441 20 6 -0.000031754 -0.000001977 -0.000025034 21 6 -0.000011597 0.000002393 0.000018155 22 6 -0.000006955 0.000015886 -0.000006045 23 6 -0.000013401 0.000006467 0.000006035 24 6 0.000010869 -0.000006454 -0.000011091 25 6 -0.000000703 -0.000005938 0.000007848 26 6 -0.000000080 -0.000004500 -0.000003434 27 6 0.000000627 -0.000008434 0.000007130 28 6 0.000001475 0.000004657 0.000011461 29 6 0.000001516 0.000006018 -0.000004586 30 6 0.000001037 0.000004582 0.000003483 31 6 -0.000000918 -0.000007743 -0.000021477 32 1 -0.000002015 0.000001237 0.000002122 33 1 -0.000001038 0.000004345 0.000000797 34 1 0.000003322 0.000003789 0.000010127 35 1 0.000002175 -0.000003210 0.000000853 36 1 -0.000000281 -0.000004338 -0.000004177 37 1 0.000000133 0.000002965 -0.000002593 38 1 -0.000001531 0.000005143 0.000001796 39 1 0.000001154 0.000002173 -0.000003467 40 1 0.000002202 -0.000003557 -0.000000670 41 1 0.000000588 -0.000001842 0.000001292 42 1 -0.000001739 -0.000005017 -0.000000392 43 1 -0.000005170 0.000005630 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031754 RMS 0.000009103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024526 RMS 0.000004521 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.67D-09 DEPred=-1.70D-08 R= 3.93D-01 Trust test= 3.93D-01 RLast= 4.57D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00237 0.00775 0.00923 0.01088 Eigenvalues --- 0.01219 0.01467 0.01504 0.01625 0.01732 Eigenvalues --- 0.01751 0.01762 0.01947 0.02014 0.02018 Eigenvalues --- 0.02029 0.02083 0.02088 0.02126 0.02127 Eigenvalues --- 0.02129 0.02158 0.02160 0.02165 0.02206 Eigenvalues --- 0.02238 0.02268 0.02315 0.02362 0.02440 Eigenvalues --- 0.02450 0.02461 0.03475 0.04271 0.04517 Eigenvalues --- 0.05516 0.06086 0.06463 0.07016 0.07628 Eigenvalues --- 0.07890 0.08187 0.09465 0.12356 0.13005 Eigenvalues --- 0.15726 0.15815 0.15979 0.15998 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16085 0.16311 Eigenvalues --- 0.16738 0.17763 0.20143 0.21888 0.22030 Eigenvalues --- 0.22540 0.22953 0.23142 0.23628 0.23776 Eigenvalues --- 0.23892 0.24052 0.24501 0.24861 0.24947 Eigenvalues --- 0.25016 0.25063 0.25224 0.25778 0.26327 Eigenvalues --- 0.26631 0.27502 0.31074 0.32943 0.33556 Eigenvalues --- 0.34424 0.34649 0.35005 0.35102 0.35273 Eigenvalues --- 0.35373 0.35394 0.35521 0.35570 0.35773 Eigenvalues --- 0.35903 0.35993 0.36344 0.37279 0.38822 Eigenvalues --- 0.39154 0.39877 0.40892 0.41203 0.41904 Eigenvalues --- 0.42628 0.43983 0.44350 0.44794 0.45297 Eigenvalues --- 0.45836 0.46044 0.46106 0.47016 0.47886 Eigenvalues --- 0.48431 0.49694 0.50517 0.50697 0.52157 Eigenvalues --- 0.52447 0.53230 0.54619 0.54863 0.58662 Eigenvalues --- 0.63397 0.65743 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.28695102D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03282 -0.03282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012718 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38254 0.00001 -0.00000 0.00003 0.00002 3.38257 R2 3.20794 0.00000 0.00000 0.00001 0.00001 3.20795 R3 2.56193 -0.00000 0.00000 -0.00001 -0.00001 2.56192 R4 2.61145 0.00002 -0.00000 0.00002 0.00002 2.61146 R5 1.83146 -0.00002 0.00000 -0.00002 -0.00002 1.83145 R6 2.68262 0.00001 -0.00000 0.00001 0.00001 2.68263 R7 2.57948 0.00000 -0.00000 0.00000 0.00000 2.57948 R8 2.50196 -0.00001 0.00000 -0.00001 -0.00001 2.50195 R9 2.57726 0.00000 -0.00000 0.00000 0.00000 2.57726 R10 2.50202 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55565 0.00000 -0.00000 0.00001 0.00001 2.55565 R12 2.73906 -0.00001 0.00000 -0.00001 -0.00001 2.73905 R13 2.54277 -0.00000 -0.00000 -0.00001 -0.00001 2.54276 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19921 0.00001 -0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94645 -0.00000 -0.00000 -0.00001 -0.00001 2.94644 R19 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 R20 2.06421 -0.00001 0.00000 -0.00001 -0.00001 2.06420 R21 2.97224 0.00000 0.00000 0.00001 0.00001 2.97225 R22 2.80611 0.00001 -0.00000 0.00001 0.00001 2.80613 R23 2.64851 -0.00001 0.00000 -0.00001 -0.00001 2.64850 R24 2.64310 0.00000 -0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04576 -0.00000 0.00000 -0.00001 -0.00000 2.04575 R27 2.64404 0.00001 -0.00000 0.00002 0.00002 2.64406 R28 2.61741 0.00000 -0.00000 -0.00000 -0.00000 2.61741 R29 2.05808 -0.00000 0.00000 -0.00001 -0.00000 2.05807 R30 2.58831 -0.00002 0.00000 -0.00002 -0.00002 2.58829 R31 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R32 2.04850 -0.00000 0.00000 -0.00001 -0.00000 2.04850 R33 2.65641 -0.00001 0.00000 -0.00001 -0.00001 2.65640 R34 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R35 2.78897 0.00001 0.00000 0.00001 0.00001 2.78898 R36 2.65565 0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65687 R38 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R39 2.04852 -0.00001 -0.00000 -0.00001 -0.00001 2.04851 R40 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04852 -0.00000 0.00000 -0.00001 -0.00001 2.04852 R42 2.65641 0.00000 -0.00000 0.00000 0.00000 2.65642 R43 2.70776 -0.00001 0.00000 -0.00001 -0.00001 2.70775 R44 2.62291 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R45 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04702 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 A1 1.55049 -0.00000 0.00000 -0.00001 -0.00001 1.55049 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78908 0.00001 -0.00000 0.00001 0.00001 1.78908 A4 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91138 -0.00000 0.00000 -0.00000 -0.00000 1.91138 A6 2.11232 -0.00000 0.00000 -0.00001 -0.00001 2.11231 A7 2.25918 0.00001 -0.00000 0.00001 0.00001 2.25919 A8 1.96430 0.00000 0.00000 0.00000 0.00000 1.96430 A9 2.01137 -0.00001 0.00000 -0.00001 -0.00001 2.01136 A10 2.15026 0.00000 -0.00000 0.00001 0.00001 2.15027 A11 2.12154 0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.21399 0.00000 -0.00000 0.00001 0.00001 2.21401 A14 2.14143 -0.00000 0.00000 -0.00001 -0.00001 2.14142 A15 1.96809 -0.00000 0.00000 -0.00001 -0.00001 1.96809 A16 1.87617 0.00000 0.00000 -0.00000 0.00000 1.87617 A17 1.90482 0.00000 -0.00000 0.00002 0.00002 1.90484 A18 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A19 1.88311 -0.00000 -0.00000 -0.00001 -0.00001 1.88310 A20 1.91399 -0.00000 0.00000 -0.00001 -0.00001 1.91399 A21 1.83133 -0.00000 0.00000 -0.00003 -0.00003 1.83130 A22 1.95156 -0.00000 0.00000 -0.00001 -0.00001 1.95155 A23 1.95499 -0.00000 0.00000 -0.00001 -0.00001 1.95498 A24 1.93508 0.00000 0.00000 0.00001 0.00001 1.93509 A25 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A26 1.86344 0.00000 -0.00000 0.00001 0.00001 1.86345 A27 2.09765 -0.00001 -0.00000 -0.00001 -0.00001 2.09764 A28 2.12580 0.00001 0.00000 0.00001 0.00001 2.12581 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07638 0.00000 -0.00000 0.00002 0.00001 2.07639 A31 2.13445 -0.00001 0.00000 -0.00004 -0.00003 2.13442 A32 2.07105 0.00001 -0.00000 0.00002 0.00002 2.07107 A33 2.06348 0.00000 -0.00000 0.00001 0.00001 2.06349 A34 2.08799 0.00001 -0.00000 0.00001 0.00001 2.08800 A35 2.13054 -0.00001 0.00000 -0.00002 -0.00001 2.13053 A36 2.06619 -0.00000 0.00000 -0.00001 -0.00001 2.06618 A37 2.06881 -0.00000 0.00000 -0.00001 -0.00001 2.06881 A38 2.14684 0.00000 -0.00000 0.00002 0.00001 2.14686 A39 2.09003 0.00000 -0.00000 0.00002 0.00002 2.09004 A40 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 A41 2.09039 -0.00000 -0.00000 0.00000 0.00000 2.09040 A42 2.14139 0.00000 -0.00000 -0.00001 -0.00001 2.14138 A43 2.23807 -0.00000 0.00000 -0.00001 -0.00000 2.23807 A44 2.03611 -0.00000 0.00000 -0.00001 -0.00001 2.03611 A45 2.00900 0.00001 -0.00000 0.00001 0.00001 2.00901 A46 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96106 A47 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12790 0.00000 -0.00000 0.00000 0.00000 2.12790 A49 1.95203 0.00000 -0.00000 0.00000 0.00000 1.95204 A50 2.09879 -0.00000 -0.00000 -0.00000 -0.00000 2.09879 A51 2.23234 -0.00000 0.00000 0.00000 0.00000 2.23234 A52 1.99684 0.00000 -0.00000 0.00001 0.00001 1.99684 A53 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A54 2.18836 -0.00000 0.00000 -0.00001 -0.00000 2.18836 A55 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A56 2.08377 -0.00000 0.00000 -0.00001 -0.00001 2.08376 A57 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A58 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A59 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A60 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A62 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A63 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A64 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A65 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A66 2.09583 0.00000 0.00000 0.00000 0.00000 2.09584 A67 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09289 0.00000 -0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A70 2.10733 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07942 -0.00000 0.00000 -0.00001 -0.00001 2.07942 A72 2.09643 -0.00000 -0.00000 0.00000 0.00000 2.09643 A73 3.14141 -0.00000 0.00000 -0.00002 -0.00002 3.14139 A74 3.14131 0.00001 -0.00000 0.00010 0.00010 3.14141 D1 -0.00643 0.00001 -0.00001 0.00016 0.00015 -0.00628 D2 3.08752 0.00000 -0.00000 0.00009 0.00009 3.08761 D3 0.00097 -0.00001 0.00001 -0.00016 -0.00015 0.00082 D4 3.13628 -0.00000 0.00001 -0.00004 -0.00003 3.13625 D5 -2.91042 -0.00000 0.00001 -0.00011 -0.00009 -2.91051 D6 -0.81154 -0.00000 0.00002 -0.00012 -0.00010 -0.81164 D7 1.27940 -0.00000 0.00001 -0.00011 -0.00010 1.27930 D8 0.00245 -0.00001 0.00001 -0.00017 -0.00016 0.00229 D9 3.13665 0.00000 -0.00000 0.00002 0.00002 3.13666 D10 -0.00425 0.00000 -0.00000 0.00007 0.00007 -0.00418 D11 3.13690 0.00000 -0.00000 0.00006 0.00006 3.13696 D12 -0.00299 -0.00001 0.00001 -0.00012 -0.00011 -0.00311 D13 -3.12040 -0.00001 0.00001 -0.00012 -0.00011 -3.12051 D14 0.00032 0.00001 -0.00001 0.00018 0.00017 0.00049 D15 -3.13401 0.00000 -0.00000 0.00000 -0.00000 -3.13401 D16 0.00481 0.00000 -0.00000 0.00003 0.00003 0.00484 D17 -3.13637 0.00000 -0.00000 0.00004 0.00004 -3.13633 D18 3.11957 0.00000 -0.00000 0.00003 0.00002 3.11959 D19 -0.02161 0.00000 -0.00000 0.00004 0.00003 -0.02158 D20 1.79148 0.00000 -0.00001 0.00004 0.00003 1.79151 D21 -0.32453 0.00000 -0.00001 0.00004 0.00003 -0.32450 D22 -2.39924 -0.00000 -0.00001 0.00004 0.00003 -2.39922 D23 -1.32059 0.00000 -0.00001 0.00004 0.00003 -1.32056 D24 2.84658 0.00000 -0.00001 0.00005 0.00004 2.84662 D25 0.77187 0.00000 -0.00001 0.00004 0.00003 0.77190 D26 0.01034 -0.00000 0.00000 -0.00011 -0.00011 0.01023 D27 -3.08565 -0.00000 -0.00000 -0.00005 -0.00005 -3.08570 D28 -0.00980 -0.00000 0.00000 -0.00002 -0.00001 -0.00981 D29 3.14039 0.00000 -0.00000 0.00003 0.00003 3.14042 D30 1.12811 0.00000 0.00000 -0.00001 -0.00001 1.12810 D31 -0.98167 0.00000 -0.00000 0.00001 0.00001 -0.98166 D32 -3.04447 -0.00000 0.00000 -0.00002 -0.00002 -3.04449 D33 -3.06270 0.00000 0.00000 -0.00001 -0.00001 -3.06271 D34 1.11070 0.00000 -0.00000 0.00001 0.00001 1.11071 D35 -0.95209 -0.00000 0.00000 -0.00003 -0.00002 -0.95212 D36 -0.97682 -0.00000 0.00000 -0.00002 -0.00002 -0.97684 D37 -3.08660 0.00000 0.00000 -0.00000 -0.00000 -3.08661 D38 1.13378 -0.00000 0.00000 -0.00004 -0.00003 1.13375 D39 -0.04049 0.00000 0.00000 -0.00001 -0.00001 -0.04050 D40 -3.12983 0.00000 -0.00000 0.00003 0.00003 -3.12979 D41 1.99660 -0.00000 0.00000 -0.00004 -0.00004 1.99656 D42 -1.09273 -0.00000 0.00000 -0.00000 -0.00000 -1.09273 D43 -2.18440 0.00000 0.00000 -0.00001 -0.00000 -2.18441 D44 1.00945 0.00000 0.00000 0.00004 0.00004 1.00948 D45 0.12309 0.00000 -0.00002 0.00011 0.00009 0.12318 D46 -3.01657 0.00000 -0.00001 0.00008 0.00006 -3.01650 D47 -1.91223 0.00001 -0.00002 0.00013 0.00011 -1.91213 D48 1.23129 0.00000 -0.00002 0.00010 0.00008 1.23138 D49 2.26486 0.00000 -0.00002 0.00010 0.00008 2.26494 D50 -0.87480 -0.00000 -0.00002 0.00007 0.00006 -0.87474 D51 -3.11098 0.00000 -0.00000 0.00003 0.00003 -3.11095 D52 -0.02515 0.00000 -0.00001 0.00006 0.00006 -0.02509 D53 -0.01966 0.00000 -0.00000 -0.00001 -0.00001 -0.01967 D54 3.06617 0.00000 -0.00000 0.00002 0.00002 3.06619 D55 0.05230 0.00000 0.00000 0.00001 0.00002 0.05232 D56 -3.13081 -0.00000 0.00000 -0.00008 -0.00007 -3.13089 D57 -3.03815 0.00000 0.00000 0.00005 0.00006 -3.03810 D58 0.06191 -0.00000 0.00000 -0.00004 -0.00003 0.06188 D59 -3.13916 0.00000 -0.00000 -0.00001 -0.00001 -3.13917 D60 -0.04982 0.00000 -0.00000 0.00002 0.00002 -0.04980 D61 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D62 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D63 -3.11610 0.00000 0.00000 0.00003 0.00003 -3.11607 D64 0.07939 -0.00000 0.00000 -0.00001 -0.00001 0.07938 D65 0.07846 -0.00000 0.00000 -0.00000 0.00000 0.07846 D66 -3.00924 -0.00000 0.00000 -0.00004 -0.00004 -3.00928 D67 -0.03625 -0.00000 0.00000 -0.00004 -0.00004 -0.03629 D68 3.04888 -0.00000 -0.00000 0.00000 -0.00000 3.04888 D69 3.06559 -0.00000 -0.00000 -0.00003 -0.00003 3.06556 D70 -0.03356 0.00000 -0.00000 0.00006 0.00006 -0.03350 D71 0.06665 0.00000 0.00001 0.00003 0.00004 0.06669 D72 -3.12686 -0.00000 0.00001 -0.00004 -0.00003 -3.12689 D73 -3.07685 0.00000 0.00000 0.00006 0.00006 -3.07679 D74 0.01283 -0.00000 0.00001 -0.00001 -0.00001 0.01282 D75 0.00473 0.00001 -0.00001 0.00014 0.00013 0.00486 D76 3.13721 0.00000 -0.00000 0.00009 0.00009 3.13730 D77 -3.12999 0.00000 -0.00001 0.00001 0.00000 -3.12998 D78 0.00249 -0.00000 -0.00000 -0.00004 -0.00004 0.00245 D79 -3.09048 -0.00000 -0.00006 -0.00014 -0.00021 -3.09069 D80 0.05123 -0.00000 -0.00006 -0.00014 -0.00020 0.05102 D81 0.06072 -0.00000 -0.00007 -0.00009 -0.00016 0.06055 D82 -3.08076 -0.00000 -0.00007 -0.00009 -0.00016 -3.08092 D83 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13933 D84 0.00667 -0.00000 -0.00001 -0.00001 -0.00002 0.00665 D85 0.00215 -0.00000 -0.00000 -0.00001 -0.00001 0.00214 D86 -3.13504 -0.00000 -0.00001 -0.00001 -0.00002 -3.13506 D87 3.13951 0.00000 0.00000 0.00000 0.00000 3.13952 D88 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D89 -0.00197 0.00000 0.00000 0.00000 0.00001 -0.00196 D90 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 D91 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D92 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D93 3.13652 0.00000 0.00001 0.00001 0.00002 3.13654 D94 -0.00357 0.00000 0.00000 0.00000 0.00001 -0.00356 D95 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14125 -0.00000 -0.00000 -0.00001 -0.00001 3.14124 D97 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D98 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00183 D99 0.00103 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D100 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D105 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000653 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.035627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176654 5.330324 7.729851 2 9 0 -0.352911 7.445029 1.380514 3 9 0 2.910482 10.176594 4.807922 4 8 0 2.680527 5.921989 5.015058 5 1 0 1.731533 5.729421 4.975081 6 7 0 5.249691 6.053841 1.654285 7 7 0 4.961313 8.133032 2.521156 8 7 0 4.760016 7.181269 3.477010 9 7 0 1.859784 7.716692 8.755532 10 7 0 -0.060427 9.160624 15.994500 11 6 0 5.250756 7.404132 1.454419 12 6 0 4.933724 5.953982 2.936121 13 6 0 4.386418 7.547334 4.828790 14 6 0 2.870250 7.325159 5.116797 15 6 0 1.982482 8.111449 4.083613 16 6 0 1.173174 7.414688 3.175964 17 6 0 0.426932 8.133996 2.249492 18 6 0 0.412891 9.532995 2.232232 19 6 0 1.242564 10.210664 3.110207 20 6 0 2.016488 9.506851 3.994326 21 6 0 2.515630 7.838475 6.464310 22 6 0 2.177098 7.115174 7.594475 23 6 0 1.754014 5.489123 9.366285 24 6 0 1.629691 6.836863 9.745955 25 6 0 1.269021 7.314952 11.094852 26 6 0 1.081315 6.424959 12.166099 27 6 0 0.739485 6.894918 13.427453 28 6 0 0.579551 8.274718 13.639033 29 6 0 0.766829 9.173877 12.574855 30 6 0 1.108124 8.693712 11.318092 31 6 0 0.226494 8.763705 14.938798 32 1 0 5.476583 7.861420 0.500821 33 1 0 4.820344 5.044039 3.506155 34 1 0 1.146554 6.333157 3.136880 35 1 0 -0.285469 10.038070 1.566427 36 1 0 2.517126 8.915113 6.590576 37 1 0 1.608676 4.610695 9.978791 38 1 0 1.204070 5.356900 12.027196 39 1 0 0.597247 6.201461 14.248430 40 1 0 0.643798 10.238551 12.738567 41 1 0 1.253044 9.381931 10.494225 42 1 0 4.638449 8.596097 4.964914 43 1 0 4.954986 6.938021 5.534941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154352 0.000000 3 F 5.706357 5.464275 0.000000 4 O 2.823837 4.973058 4.265846 0.000000 5 H 2.818895 4.495456 4.603825 0.969159 0.000000 6 N 6.846863 5.779231 5.693366 4.232349 4.848749 7 N 6.537583 5.478630 3.689357 4.038593 4.714930 8 N 5.309087 5.532349 3.763519 2.876743 3.677470 9 N 2.616712 7.704590 4.768512 4.229152 4.272880 10 N 9.379774 14.717248 11.618864 11.770715 11.679549 11 C 7.289158 5.604303 4.940588 4.634757 5.252108 12 C 5.565090 5.708909 5.042578 3.065925 3.802868 13 C 4.267826 5.861937 3.015266 2.363579 3.220965 14 C 3.359836 4.935883 2.868397 1.419588 1.965487 15 C 4.589925 3.633857 2.377105 2.479635 2.555728 16 C 5.107781 2.356586 3.648239 2.807584 2.527590 17 C 6.399721 1.355711 4.109232 4.197620 3.861709 18 C 7.141226 2.381486 3.645046 5.091724 4.871263 19 C 6.784641 3.631268 2.380200 4.908047 4.878359 20 C 5.605638 4.086217 1.381926 3.786036 3.913061 21 C 2.829721 5.850496 2.892461 2.408410 2.698280 22 C 1.789977 6.717369 4.204166 2.886265 2.996675 23 C 1.697574 8.487475 6.639915 4.469785 4.397831 24 C 2.575560 8.618653 6.097409 4.931799 4.898780 25 C 4.010709 9.849667 7.099920 6.395044 6.338724 26 C 4.698754 10.928238 8.459514 7.344920 7.253778 27 C 6.080797 12.108868 9.475175 8.688075 8.589828 28 C 6.792542 12.321897 9.329463 9.182722 9.103277 29 C 6.343073 11.382266 8.119478 8.449115 8.399493 30 C 5.032854 10.121723 6.915905 7.062800 7.029186 31 C 8.219499 13.634576 10.575192 10.610290 10.523673 32 H 8.339955 5.910182 5.522321 5.653110 6.212070 33 H 4.991058 6.086516 5.628969 2.761594 3.488301 34 H 4.812708 2.563099 4.547068 2.459610 2.021306 35 H 8.137120 2.600571 4.554183 6.134518 5.852493 36 H 3.776848 6.127235 2.218991 3.386406 3.657268 37 H 2.428621 9.263457 7.707906 5.244713 5.128719 38 H 4.406110 10.960670 8.846423 7.188138 7.081618 39 H 6.763526 12.962735 10.501234 9.469600 9.354380 40 H 7.178272 11.738933 8.248443 9.079293 9.043624 41 H 4.991027 9.454650 5.976005 6.635524 6.635566 42 H 4.936656 6.251924 2.347017 3.314637 4.082657 43 H 3.888631 6.759444 3.898321 2.544752 3.487808 6 7 8 9 10 6 N 0.000000 7 N 2.271048 0.000000 8 N 2.198455 1.363829 0.000000 9 N 8.042652 6.975691 6.046554 0.000000 10 N 15.604205 14.415436 13.558837 7.627241 0.000000 11 C 1.365003 1.324009 2.093172 8.056217 15.579085 12 C 1.323975 2.218381 1.352394 6.813354 14.343826 13 C 3.612927 2.449229 1.449444 4.672458 12.126426 14 C 4.389416 3.429658 2.506156 3.796674 11.414124 15 C 4.561803 3.363803 2.991304 4.690172 12.130270 16 C 4.559102 3.910856 3.607014 5.629761 12.995572 17 C 5.285860 4.542511 4.603271 6.675010 13.791907 18 C 5.986081 4.767758 5.096821 6.924297 13.775438 19 C 5.954491 4.300306 4.656635 6.202464 12.992512 20 C 5.277563 3.567857 3.633578 5.089038 12.183498 21 C 5.813462 4.649364 3.793830 2.386350 9.960355 22 C 6.771492 5.875921 4.861002 1.345573 8.930331 23 C 8.486083 8.008296 6.825171 2.312200 7.791364 24 C 8.899026 8.060861 7.015499 1.344611 6.877548 25 C 10.322812 9.370727 8.380718 2.445979 5.401896 26 C 11.314208 10.535503 9.465997 3.729149 4.841910 27 C 12.635540 11.760276 10.735827 4.874139 3.516107 28 C 13.052842 11.951029 11.042582 5.079269 2.596657 29 C 12.210222 10.943213 10.133449 4.231450 3.518309 30 C 10.840234 9.620162 8.781023 2.843638 4.842758 31 C 14.458706 13.304665 12.426967 6.480483 1.163776 32 H 2.156224 2.102625 3.135886 9.013459 16.504560 33 H 2.152547 3.245299 2.138280 6.592719 14.025938 34 H 4.371709 4.262751 3.727209 5.830275 13.220051 35 H 6.820542 5.662985 6.104798 7.853289 14.456481 36 H 6.326196 4.811017 4.210827 2.560341 9.753862 37 H 9.199841 8.902997 7.668895 3.347631 7.725057 38 H 11.155718 10.591911 9.438154 4.086852 5.639749 39 H 13.426821 12.661161 11.589312 5.836253 3.498277 40 H 12.711701 11.290245 10.586154 4.868569 3.501280 41 H 10.256408 8.881489 8.147581 2.482783 5.659258 42 H 4.218643 2.508112 2.056787 4.781539 12.002078 43 H 3.991004 3.242065 2.081408 4.534183 11.810872 11 12 13 14 15 11 C 0.000000 12 C 2.097352 0.000000 13 C 3.486254 2.533872 0.000000 14 C 4.368759 3.300514 1.559190 0.000000 15 C 4.253772 3.831610 2.579229 1.572849 0.000000 16 C 4.426117 4.041401 3.615849 2.579712 1.401528 17 C 4.943087 5.053225 4.761772 3.852980 2.405045 18 C 5.342470 5.808848 5.145277 4.385643 2.812831 19 C 5.165642 5.636870 4.464378 3.873229 2.429342 20 C 4.618770 4.717301 3.186315 2.597812 1.398668 21 C 5.724384 4.674035 2.501906 1.484938 2.454889 22 C 6.872493 5.536028 3.566072 2.581364 3.654667 23 C 8.859576 7.188439 5.635125 4.761844 5.902153 24 C 9.065511 7.620365 5.681798 4.817316 5.814736 25 C 10.430729 9.046943 7.002549 6.188795 7.092313 26 C 11.536165 10.012760 8.125240 7.328254 8.305596 27 C 12.804860 11.337771 9.362841 8.590244 9.504333 28 C 13.078337 11.785455 9.625056 8.875667 9.659240 29 C 12.120301 10.983438 8.703366 7.966478 8.643364 30 C 10.775736 9.612428 7.360193 6.590455 7.310350 31 C 14.454070 13.195333 10.999854 10.272808 11.015624 32 H 1.081416 3.140653 4.474196 5.328018 5.010754 33 H 3.156725 1.079718 2.864287 3.405957 4.218522 34 H 4.563128 3.811395 3.851428 2.806290 2.181147 35 H 6.131881 6.767260 6.218787 5.470245 3.897653 36 H 6.011315 5.288032 2.910148 2.196515 2.686370 37 H 9.681579 7.903137 6.546924 5.709543 6.866450 38 H 11.504366 9.844514 8.169601 7.375894 8.443576 39 H 13.667051 12.117533 10.242012 9.477129 10.435058 40 H 12.513592 11.526011 9.155022 8.457915 9.012484 41 H 10.080252 9.078721 6.729111 5.980168 6.575877 42 H 3.757563 3.344242 1.087176 2.182860 2.840024 43 H 4.117693 2.778965 1.092328 2.161213 3.509853 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399176 0.000000 19 C 2.797610 2.391367 1.385075 0.000000 20 C 2.399591 2.730542 2.382684 1.369664 0.000000 21 C 3.577010 4.713245 5.020298 4.300929 3.022158 22 C 4.541014 5.715760 6.141004 5.528478 4.325157 23 C 6.508859 7.707479 8.309405 7.854492 6.713343 24 C 6.611132 7.702346 8.075008 7.454231 6.352928 25 C 7.920095 8.923022 9.175985 8.493551 7.468641 26 C 9.044916 10.084052 10.430167 9.816656 8.783534 27 C 10.273815 11.250770 11.506480 10.848633 9.871009 28 C 10.515124 11.391432 11.477200 10.725840 9.828698 29 C 9.570736 10.383159 10.354906 9.533143 8.677442 30 C 8.242231 9.111356 9.150989 8.347970 7.424546 31 C 11.877723 12.706502 12.731197 11.960003 11.114757 32 H 5.086777 5.350806 5.606507 5.500433 5.185005 33 H 4.362437 5.516258 6.418664 6.296928 5.293071 34 H 1.082565 2.132682 3.405233 3.878787 3.400637 35 H 3.405933 2.144666 1.089085 2.178974 3.387609 36 H 3.964474 4.880990 4.879011 3.926313 2.709485 37 H 7.370922 8.576259 9.255707 8.869675 7.742898 38 H 9.087339 10.194100 10.677408 10.152497 9.077946 39 H 11.153614 12.154760 12.470850 11.855385 10.866761 40 H 9.984879 10.700321 10.532530 9.647000 8.881521 41 H 7.578480 8.379464 8.305974 7.430386 6.545773 42 H 4.074825 5.032288 5.118659 4.192709 2.940441 43 H 4.482643 5.720821 6.186469 5.511044 4.196087 21 22 23 24 25 21 C 0.000000 22 C 1.383850 0.000000 23 C 3.810639 2.441793 0.000000 24 C 3.543630 2.237405 1.405706 0.000000 25 C 4.823902 3.621761 2.560628 1.475864 0.000000 26 C 6.046957 4.751514 3.027750 2.515447 1.405308 27 C 7.247783 6.011563 4.415724 3.788042 2.428553 28 C 7.444149 6.358725 5.234050 4.280919 2.805241 29 C 6.494641 5.570575 4.984663 3.769461 2.428622 30 C 5.125594 4.183278 3.807377 2.488280 1.405953 31 C 8.826843 7.775706 6.641469 5.713781 4.238121 32 H 6.658151 7.858970 9.903624 10.065824 11.412086 33 H 4.676671 5.290624 6.628846 7.233920 8.680856 34 H 3.900274 4.641521 6.315606 6.645827 8.019241 35 H 6.055876 7.137571 9.256900 8.990009 10.031086 36 H 1.084018 2.088830 4.474852 3.881118 4.940322 37 H 4.857232 3.504352 1.080705 2.238409 2.945159 38 H 6.230899 4.866963 2.720362 2.752363 2.169667 39 H 8.182453 6.899705 5.067630 4.662827 3.411187 40 H 6.973552 6.210328 5.929750 4.636722 3.411764 41 H 4.496287 3.794814 4.083769 2.679392 2.152535 42 H 2.707127 3.894350 6.111081 5.916577 7.111294 43 H 2.761340 3.462618 5.198531 5.366607 6.681394 26 27 28 29 30 26 C 0.000000 27 C 1.388786 0.000000 28 C 2.417212 1.405060 0.000000 29 C 2.796879 2.433378 1.405715 0.000000 30 C 2.422205 2.796598 2.416963 1.387981 0.000000 31 C 3.726703 2.457577 1.432881 2.459356 3.727155 32 H 12.548327 13.801162 14.027272 13.026382 11.695705 33 H 9.533200 10.886291 11.449752 10.757688 9.387601 34 H 9.029921 10.313931 10.695156 9.863531 8.515041 35 H 11.281654 12.313159 12.231332 11.092324 9.942051 36 H 6.272868 7.347386 7.337918 6.240359 4.937987 37 H 2.890324 4.226871 5.280296 5.317037 4.326119 38 H 1.084026 2.131211 3.391417 3.880776 3.412675 39 H 2.149506 1.084028 2.161036 3.415388 3.880617 40 H 3.881060 3.415202 2.161390 1.084191 2.149389 41 H 3.401226 3.879794 3.401371 2.146791 1.083238 42 H 8.320102 9.471562 9.582185 8.557713 7.268810 43 H 7.696806 8.947853 9.306315 8.491178 7.164192 31 32 33 34 35 31 C 0.000000 32 H 15.389371 0.000000 33 H 12.870303 4.171369 0.000000 34 H 12.084674 5.294672 3.910872 0.000000 35 H 13.442709 6.250965 7.400826 4.271229 0.000000 36 H 8.658102 6.852283 5.459275 4.524708 5.861540 37 H 6.615103 10.740570 7.238620 7.070515 10.188820 38 H 4.586873 12.545290 9.261936 8.943942 11.556806 39 H 2.679396 14.681967 11.600459 11.125898 13.279005 40 H 2.681480 13.370452 11.387007 10.377728 11.212513 41 H 4.603286 10.955290 8.965270 7.964728 9.083124 42 H 10.907419 4.601125 3.844239 4.544880 6.154184 43 H 10.682898 5.144618 2.778717 4.541003 7.267859 36 37 38 39 40 36 H 0.000000 37 H 5.552773 0.000000 38 H 6.628863 2.217315 0.000000 39 H 8.348207 4.667262 2.452631 0.000000 40 H 6.561908 6.341933 4.964924 4.310447 0.000000 41 H 4.129685 4.812155 4.307351 4.963820 2.478315 42 H 2.691572 7.085330 8.494891 10.404290 8.892950 43 H 3.311558 6.030095 7.662812 9.770225 9.020647 41 42 43 41 H 0.000000 42 H 6.530833 0.000000 43 H 6.653689 1.781667 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098697 0.0578055 0.0546335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5386222503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000266 -0.000130 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1720 223. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780959 A.U. after 6 cycles NFock= 6 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 -0.000000812 -0.000008517 -0.000001056 2 9 0.000000335 0.000002108 0.000003020 3 9 0.000010713 0.000009903 0.000013224 4 8 -0.000013496 -0.000007256 -0.000006703 5 1 0.000009892 0.000001019 0.000004554 6 7 0.000002266 0.000000020 0.000009204 7 7 0.000003346 -0.000003180 -0.000001092 8 7 -0.000006630 0.000000783 0.000011376 9 7 -0.000001127 -0.000004872 -0.000002016 10 7 0.000000378 0.000001656 0.000006624 11 6 -0.000002725 0.000002652 -0.000007786 12 6 -0.000001304 -0.000005417 -0.000014375 13 6 0.000007109 -0.000004441 -0.000002861 14 6 0.000005083 0.000010646 -0.000004079 15 6 0.000001477 -0.000004985 -0.000001235 16 6 -0.000002422 0.000004916 -0.000003583 17 6 -0.000001606 -0.000010773 -0.000005045 18 6 -0.000001779 0.000013935 0.000002330 19 6 0.000010123 -0.000006504 0.000009933 20 6 -0.000021316 -0.000002814 -0.000023129 21 6 -0.000006410 0.000000967 0.000011487 22 6 0.000003222 0.000012178 -0.000003411 23 6 0.000000117 0.000003510 0.000005509 24 6 0.000001719 -0.000003208 -0.000007619 25 6 -0.000000594 -0.000004411 0.000005618 26 6 0.000000101 -0.000002721 -0.000001921 27 6 0.000000503 -0.000005469 0.000004041 28 6 -0.000000422 0.000002847 0.000006468 29 6 0.000001465 0.000003491 -0.000003592 30 6 0.000001528 0.000003844 0.000003075 31 6 0.000003397 -0.000005312 -0.000011333 32 1 -0.000001289 0.000000584 0.000001134 33 1 -0.000001444 0.000003218 0.000000184 34 1 0.000001941 0.000002382 0.000007563 35 1 0.000000953 -0.000001482 0.000000791 36 1 -0.000000954 -0.000002042 -0.000003416 37 1 0.000000606 0.000001683 -0.000001495 38 1 -0.000001088 0.000003063 0.000001414 39 1 0.000000885 0.000000926 -0.000001965 40 1 0.000001766 -0.000002098 -0.000000225 41 1 0.000000549 -0.000001249 0.000001142 42 1 -0.000001065 -0.000003102 -0.000000440 43 1 -0.000002991 0.000003523 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023129 RMS 0.000005875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019194 RMS 0.000002861 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= -1.27D-08 DEPred=-1.04D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.77D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00237 0.00706 0.00897 0.01085 Eigenvalues --- 0.01212 0.01464 0.01497 0.01619 0.01733 Eigenvalues --- 0.01752 0.01763 0.01947 0.02014 0.02018 Eigenvalues --- 0.02028 0.02083 0.02088 0.02112 0.02127 Eigenvalues --- 0.02129 0.02149 0.02159 0.02165 0.02207 Eigenvalues --- 0.02238 0.02250 0.02313 0.02381 0.02442 Eigenvalues --- 0.02450 0.02523 0.03654 0.04368 0.04906 Eigenvalues --- 0.05506 0.06410 0.06761 0.07162 0.07675 Eigenvalues --- 0.07894 0.08200 0.09439 0.12529 0.13199 Eigenvalues --- 0.15754 0.15815 0.15978 0.15997 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16083 0.16310 Eigenvalues --- 0.16360 0.17739 0.20114 0.21627 0.22030 Eigenvalues --- 0.22677 0.22990 0.23196 0.23677 0.23825 Eigenvalues --- 0.23855 0.24046 0.24504 0.24824 0.24946 Eigenvalues --- 0.25029 0.25040 0.25187 0.25777 0.25996 Eigenvalues --- 0.26526 0.27840 0.31064 0.32928 0.33859 Eigenvalues --- 0.34391 0.34491 0.35004 0.35116 0.35294 Eigenvalues --- 0.35375 0.35395 0.35520 0.35573 0.35756 Eigenvalues --- 0.35900 0.36035 0.36384 0.36732 0.38692 Eigenvalues --- 0.38971 0.39729 0.40750 0.41204 0.41913 Eigenvalues --- 0.42651 0.44056 0.44389 0.44770 0.45264 Eigenvalues --- 0.45838 0.46043 0.46104 0.46420 0.47892 Eigenvalues --- 0.48541 0.49628 0.50330 0.50716 0.51134 Eigenvalues --- 0.52409 0.53265 0.54392 0.54866 0.56915 Eigenvalues --- 0.58777 0.64653 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.30080273D-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: 2.74891 -1.74891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050040 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38257 0.00001 0.00004 -0.00002 0.00002 3.38259 R2 3.20795 0.00000 0.00001 0.00001 0.00002 3.20797 R3 2.56192 -0.00000 -0.00001 0.00000 -0.00001 2.56191 R4 2.61146 0.00002 0.00003 -0.00001 0.00002 2.61148 R5 1.83145 -0.00001 -0.00003 0.00002 -0.00001 1.83143 R6 2.68263 0.00001 0.00002 -0.00002 0.00000 2.68263 R7 2.57948 0.00000 0.00001 -0.00001 -0.00000 2.57948 R8 2.50195 -0.00001 -0.00002 0.00000 -0.00001 2.50194 R9 2.57726 0.00000 0.00001 -0.00001 -0.00000 2.57726 R10 2.50201 -0.00000 -0.00000 0.00000 0.00000 2.50202 R11 2.55565 0.00000 0.00001 -0.00000 0.00001 2.55566 R12 2.73905 -0.00000 -0.00002 0.00001 -0.00001 2.73904 R13 2.54276 -0.00000 -0.00001 -0.00000 -0.00001 2.54275 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00001 0.00001 -0.00000 0.00000 2.19922 R16 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R17 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R18 2.94644 0.00000 -0.00002 0.00001 -0.00001 2.94643 R19 2.05447 -0.00000 -0.00001 0.00000 -0.00000 2.05446 R20 2.06420 -0.00000 -0.00001 0.00001 -0.00001 2.06420 R21 2.97225 -0.00000 0.00002 0.00002 0.00004 2.97229 R22 2.80613 0.00001 0.00002 -0.00002 0.00001 2.80613 R23 2.64850 -0.00001 -0.00001 0.00001 -0.00001 2.64850 R24 2.64310 0.00000 0.00000 -0.00001 -0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04575 -0.00000 -0.00001 0.00000 -0.00000 2.04575 R27 2.64406 0.00001 0.00003 -0.00001 0.00002 2.64408 R28 2.61741 0.00000 -0.00001 -0.00000 -0.00001 2.61740 R29 2.05807 -0.00000 -0.00001 0.00000 -0.00000 2.05807 R30 2.58829 -0.00001 -0.00003 0.00001 -0.00002 2.58827 R31 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R32 2.04850 -0.00000 -0.00001 0.00000 -0.00001 2.04849 R33 2.65640 -0.00001 -0.00002 0.00001 -0.00002 2.65638 R34 2.04224 -0.00000 -0.00001 0.00000 -0.00000 2.04223 R35 2.78898 0.00001 0.00001 0.00000 0.00001 2.78899 R36 2.65565 0.00000 -0.00000 0.00000 -0.00000 2.65565 R37 2.65687 0.00000 0.00000 0.00000 0.00001 2.65687 R38 2.62442 0.00000 0.00001 -0.00001 -0.00000 2.62442 R39 2.04851 -0.00000 -0.00001 0.00000 -0.00001 2.04851 R40 2.65518 0.00000 0.00001 -0.00000 0.00001 2.65518 R41 2.04852 -0.00000 -0.00001 0.00001 -0.00000 2.04851 R42 2.65642 0.00000 0.00001 -0.00000 0.00000 2.65642 R43 2.70775 -0.00001 -0.00002 0.00001 -0.00001 2.70774 R44 2.62290 -0.00000 -0.00000 -0.00000 -0.00001 2.62290 R45 2.04882 -0.00000 -0.00001 0.00000 -0.00000 2.04882 R46 2.04702 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 A1 1.55049 -0.00000 -0.00001 0.00000 -0.00001 1.55048 A2 1.90733 0.00000 0.00000 0.00001 0.00002 1.90735 A3 1.78908 0.00000 0.00001 -0.00001 0.00000 1.78909 A4 1.78519 0.00000 0.00000 -0.00000 0.00000 1.78519 A5 1.91138 -0.00000 -0.00000 -0.00000 -0.00001 1.91137 A6 2.11231 -0.00000 -0.00002 0.00001 -0.00001 2.11230 A7 2.25919 0.00001 0.00002 -0.00000 0.00002 2.25921 A8 1.96430 0.00000 0.00000 0.00000 0.00000 1.96430 A9 2.01136 -0.00000 -0.00001 0.00001 -0.00000 2.01136 A10 2.15027 0.00000 0.00002 -0.00001 0.00001 2.15028 A11 2.12153 0.00000 -0.00001 -0.00000 -0.00001 2.12152 A12 1.92776 0.00000 -0.00001 0.00001 0.00000 1.92776 A13 2.21401 0.00000 0.00002 -0.00002 0.00001 2.21401 A14 2.14142 -0.00000 -0.00002 0.00001 -0.00001 2.14141 A15 1.96809 0.00000 -0.00001 0.00000 -0.00001 1.96808 A16 1.87617 -0.00000 0.00000 0.00001 0.00001 1.87618 A17 1.90484 0.00000 0.00003 -0.00002 0.00001 1.90485 A18 1.91745 -0.00000 -0.00000 0.00000 0.00000 1.91746 A19 1.88310 -0.00000 -0.00001 -0.00000 -0.00001 1.88309 A20 1.91399 -0.00000 -0.00001 0.00001 -0.00000 1.91398 A21 1.83130 -0.00000 -0.00005 0.00004 -0.00001 1.83129 A22 1.95155 -0.00000 -0.00001 0.00000 -0.00001 1.95154 A23 1.95498 -0.00000 -0.00001 0.00001 0.00000 1.95498 A24 1.93509 0.00000 0.00001 -0.00000 0.00001 1.93510 A25 1.92899 0.00000 0.00004 0.00000 0.00004 1.92904 A26 1.86345 0.00000 0.00001 -0.00004 -0.00003 1.86342 A27 2.09764 -0.00000 -0.00002 -0.00001 -0.00002 2.09762 A28 2.12581 0.00000 0.00001 -0.00000 0.00001 2.12583 A29 2.05859 0.00000 -0.00000 0.00001 0.00001 2.05860 A30 2.07639 0.00000 0.00003 -0.00002 0.00000 2.07640 A31 2.13442 -0.00001 -0.00006 0.00002 -0.00004 2.13438 A32 2.07107 0.00001 0.00004 -0.00000 0.00003 2.07110 A33 2.06349 0.00000 0.00001 -0.00000 0.00001 2.06349 A34 2.08800 0.00000 0.00002 -0.00001 0.00000 2.08800 A35 2.13053 -0.00000 -0.00003 0.00001 -0.00001 2.13052 A36 2.06618 -0.00000 -0.00001 0.00000 -0.00001 2.06618 A37 2.06881 -0.00000 -0.00001 0.00001 -0.00000 2.06881 A38 2.14686 0.00000 0.00003 -0.00001 0.00001 2.14687 A39 2.09004 0.00000 0.00003 -0.00001 0.00002 2.09007 A40 2.05066 -0.00000 0.00001 0.00001 0.00001 2.05067 A41 2.09040 -0.00000 0.00000 -0.00000 0.00000 2.09040 A42 2.14138 0.00000 -0.00002 0.00000 -0.00001 2.14137 A43 2.23807 -0.00000 -0.00001 -0.00000 -0.00001 2.23805 A44 2.03611 -0.00000 -0.00001 0.00001 -0.00001 2.03610 A45 2.00901 0.00000 0.00002 -0.00000 0.00002 2.00903 A46 1.96106 -0.00000 -0.00000 0.00000 -0.00000 1.96106 A47 2.19321 -0.00000 -0.00000 -0.00000 -0.00001 2.19321 A48 2.12790 0.00000 0.00000 0.00000 0.00001 2.12790 A49 1.95204 0.00000 0.00000 -0.00000 0.00000 1.95204 A50 2.09879 -0.00000 -0.00001 -0.00001 -0.00002 2.09877 A51 2.23234 -0.00000 0.00000 0.00001 0.00002 2.23236 A52 1.99684 0.00000 0.00001 -0.00001 0.00001 1.99685 A53 2.09795 0.00000 -0.00000 -0.00001 -0.00001 2.09794 A54 2.18836 -0.00000 -0.00001 0.00001 0.00001 2.18837 A55 2.12257 0.00000 0.00002 -0.00000 0.00002 2.12258 A56 2.08376 -0.00000 -0.00001 0.00000 -0.00001 2.08375 A57 2.07686 -0.00000 -0.00000 -0.00000 -0.00001 2.07685 A58 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A59 2.10735 0.00000 0.00001 0.00000 0.00001 2.10736 A60 2.06879 -0.00000 -0.00001 -0.00001 -0.00001 2.06878 A61 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09105 A62 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A63 2.09350 0.00000 0.00000 -0.00000 0.00000 2.09350 A64 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A65 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A66 2.09584 0.00000 0.00001 0.00000 0.00001 2.09584 A67 2.09087 -0.00000 -0.00000 0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A69 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A70 2.10734 0.00000 0.00001 0.00000 0.00001 2.10734 A71 2.07942 -0.00000 -0.00001 0.00000 -0.00001 2.07941 A72 2.09643 -0.00000 0.00000 -0.00000 -0.00000 2.09643 A73 3.14139 -0.00000 -0.00003 0.00002 -0.00002 3.14138 A74 3.14141 0.00000 0.00017 -0.00012 0.00005 3.14145 D1 -0.00628 -0.00000 0.00027 -0.00023 0.00003 -0.00624 D2 3.08761 -0.00000 0.00016 -0.00014 0.00001 3.08762 D3 0.00082 0.00000 -0.00027 0.00025 -0.00002 0.00079 D4 3.13625 0.00000 -0.00006 0.00014 0.00008 3.13633 D5 -2.91051 -0.00000 -0.00016 -0.00004 -0.00020 -2.91071 D6 -0.81164 -0.00000 -0.00018 -0.00003 -0.00020 -0.81184 D7 1.27930 -0.00000 -0.00017 -0.00007 -0.00025 1.27905 D8 0.00229 0.00000 -0.00028 0.00030 0.00002 0.00231 D9 3.13666 0.00000 0.00003 -0.00000 0.00003 3.13669 D10 -0.00418 -0.00000 0.00013 -0.00019 -0.00006 -0.00424 D11 3.13696 -0.00000 0.00011 -0.00010 0.00001 3.13697 D12 -0.00311 0.00000 -0.00020 0.00014 -0.00006 -0.00317 D13 -3.12051 -0.00000 -0.00019 0.00012 -0.00007 -3.12058 D14 0.00049 -0.00000 0.00030 -0.00028 0.00002 0.00051 D15 -3.13401 0.00000 -0.00000 0.00002 0.00002 -3.13399 D16 0.00484 0.00000 0.00005 0.00004 0.00008 0.00492 D17 -3.13633 -0.00000 0.00007 -0.00005 0.00001 -3.13631 D18 3.11959 0.00000 0.00004 0.00005 0.00009 3.11968 D19 -0.02158 0.00000 0.00006 -0.00004 0.00002 -0.02156 D20 1.79151 0.00000 0.00005 -0.00003 0.00002 1.79153 D21 -0.32450 0.00000 0.00005 -0.00004 0.00002 -0.32449 D22 -2.39922 0.00000 0.00005 -0.00004 0.00001 -2.39921 D23 -1.32056 0.00000 0.00006 -0.00005 0.00001 -1.32054 D24 2.84662 0.00000 0.00007 -0.00006 0.00001 2.84662 D25 0.77190 0.00000 0.00006 -0.00006 -0.00000 0.77190 D26 0.01023 0.00000 -0.00019 0.00015 -0.00004 0.01019 D27 -3.08570 0.00000 -0.00008 0.00007 -0.00001 -3.08571 D28 -0.00981 -0.00000 -0.00002 0.00004 0.00002 -0.00980 D29 3.14042 -0.00000 0.00005 -0.00006 -0.00001 3.14041 D30 1.12810 0.00000 -0.00001 0.00001 -0.00000 1.12810 D31 -0.98166 0.00000 0.00002 -0.00001 0.00001 -0.98165 D32 -3.04449 -0.00000 -0.00003 0.00004 0.00001 -3.04448 D33 -3.06271 0.00000 -0.00002 0.00002 0.00000 -3.06271 D34 1.11071 0.00000 0.00001 0.00000 0.00002 1.11073 D35 -0.95212 -0.00000 -0.00004 0.00006 0.00002 -0.95209 D36 -0.97684 -0.00000 -0.00004 0.00003 -0.00001 -0.97685 D37 -3.08661 -0.00000 -0.00001 0.00001 0.00001 -3.08660 D38 1.13375 -0.00000 -0.00006 0.00007 0.00001 1.13376 D39 -0.04050 0.00000 -0.00001 0.00007 0.00006 -0.04044 D40 -3.12979 0.00000 0.00006 0.00001 0.00007 -3.12973 D41 1.99656 -0.00000 -0.00007 0.00011 0.00004 1.99661 D42 -1.09273 -0.00000 -0.00000 0.00005 0.00005 -1.09268 D43 -2.18441 0.00000 -0.00000 0.00008 0.00008 -2.18433 D44 1.00948 0.00000 0.00007 0.00002 0.00009 1.00957 D45 0.12318 0.00000 0.00015 -0.00011 0.00004 0.12322 D46 -3.01650 0.00000 0.00011 -0.00005 0.00006 -3.01644 D47 -1.91213 0.00000 0.00019 -0.00016 0.00003 -1.91210 D48 1.23138 0.00000 0.00015 -0.00010 0.00005 1.23142 D49 2.26494 0.00000 0.00014 -0.00013 0.00001 2.26495 D50 -0.87474 -0.00000 0.00010 -0.00007 0.00003 -0.87471 D51 -3.11095 0.00000 0.00006 -0.00003 0.00003 -3.11092 D52 -0.02509 0.00000 0.00010 -0.00006 0.00004 -0.02505 D53 -0.01967 0.00000 -0.00001 0.00003 0.00002 -0.01965 D54 3.06619 0.00000 0.00003 0.00000 0.00003 3.06622 D55 0.05232 -0.00000 0.00003 -0.00008 -0.00006 0.05226 D56 -3.13089 -0.00000 -0.00013 0.00008 -0.00005 -3.13093 D57 -3.03810 -0.00000 0.00010 -0.00014 -0.00005 -3.03815 D58 0.06188 -0.00000 -0.00006 0.00002 -0.00004 0.06184 D59 -3.13917 0.00000 -0.00001 0.00003 0.00001 -3.13916 D60 -0.04980 -0.00000 0.00004 -0.00005 -0.00001 -0.04981 D61 0.05611 -0.00000 -0.00005 0.00006 0.00000 0.05612 D62 -3.13770 -0.00000 0.00000 -0.00002 -0.00002 -3.13771 D63 -3.11607 -0.00000 0.00006 -0.00007 -0.00001 -3.11608 D64 0.07938 -0.00000 -0.00001 -0.00000 -0.00002 0.07937 D65 0.07846 -0.00000 0.00000 0.00001 0.00001 0.07847 D66 -3.00928 -0.00000 -0.00007 0.00007 0.00000 -3.00927 D67 -0.03629 0.00000 -0.00007 0.00005 -0.00002 -0.03632 D68 3.04888 -0.00000 -0.00000 -0.00002 -0.00002 3.04886 D69 3.06556 0.00000 -0.00006 0.00011 0.00005 3.06561 D70 -0.03350 0.00000 0.00010 -0.00007 0.00004 -0.03347 D71 0.06669 -0.00000 0.00007 0.00003 0.00010 0.06678 D72 -3.12689 -0.00000 -0.00005 0.00013 0.00007 -3.12681 D73 -3.07679 -0.00000 0.00011 -0.00003 0.00008 -3.07671 D74 0.01282 -0.00000 -0.00001 0.00007 0.00005 0.01287 D75 0.00486 -0.00000 0.00023 -0.00022 0.00001 0.00487 D76 3.13730 0.00000 0.00016 -0.00012 0.00004 3.13734 D77 -3.12998 -0.00000 0.00000 -0.00010 -0.00010 -3.13009 D78 0.00245 -0.00000 -0.00007 -0.00000 -0.00008 0.00238 D79 -3.09069 -0.00000 -0.00036 -0.00052 -0.00088 -3.09157 D80 0.05102 -0.00000 -0.00035 -0.00051 -0.00086 0.05016 D81 0.06055 -0.00000 -0.00029 -0.00063 -0.00091 0.05964 D82 -3.08092 -0.00000 -0.00028 -0.00061 -0.00089 -3.08181 D83 -3.13933 -0.00000 -0.00001 -0.00000 -0.00001 -3.13934 D84 0.00665 -0.00000 -0.00003 -0.00005 -0.00008 0.00658 D85 0.00214 -0.00000 -0.00001 -0.00002 -0.00003 0.00211 D86 -3.13506 -0.00000 -0.00004 -0.00006 -0.00010 -3.13516 D87 3.13952 0.00000 0.00001 0.00000 0.00001 3.13952 D88 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D89 -0.00196 0.00000 0.00001 0.00002 0.00003 -0.00193 D90 3.14072 0.00000 0.00001 0.00001 0.00002 3.14074 D91 -0.00076 0.00000 0.00001 0.00001 0.00001 -0.00075 D92 -3.14086 -0.00000 -0.00001 -0.00001 -0.00001 -3.14087 D93 3.13654 0.00000 0.00003 0.00005 0.00008 3.13662 D94 -0.00356 0.00000 0.00001 0.00004 0.00005 -0.00351 D95 -0.00084 -0.00000 0.00000 0.00001 0.00001 -0.00083 D96 3.14124 -0.00000 -0.00001 0.00001 -0.00000 3.14124 D97 3.13926 0.00000 0.00002 0.00002 0.00003 3.13930 D98 -0.00183 0.00000 0.00000 0.00002 0.00002 -0.00181 D99 0.00103 -0.00000 -0.00000 -0.00001 -0.00001 0.00101 D100 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D101 -3.14106 -0.00000 0.00001 -0.00001 0.00000 -3.14106 D102 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 D103 0.00039 -0.00000 -0.00000 -0.00001 -0.00001 0.00038 D104 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14068 -0.00000 -0.00001 -0.00001 -0.00002 -3.14069 D106 -0.00018 -0.00000 -0.00000 -0.00001 -0.00001 -0.00019 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003128 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-6.736566D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177160 5.330339 7.729941 2 9 0 -0.353111 7.444666 1.380757 3 9 0 2.910339 10.176671 4.807792 4 8 0 2.680714 5.922017 5.015094 5 1 0 1.731738 5.729345 4.975352 6 7 0 5.249760 6.054012 1.654214 7 7 0 4.961205 8.133185 2.521066 8 7 0 4.760006 7.181415 3.476934 9 7 0 1.859811 7.716688 8.755530 10 7 0 -0.060619 9.160639 15.994425 11 6 0 5.250717 7.404302 1.454336 12 6 0 4.933761 5.954135 2.936034 13 6 0 4.386461 7.547478 4.828722 14 6 0 2.870330 7.325203 5.116809 15 6 0 1.982432 8.111409 4.083643 16 6 0 1.173099 7.414539 3.176105 17 6 0 0.426766 8.133731 2.249619 18 6 0 0.412660 9.532738 2.232259 19 6 0 1.242362 10.210496 3.110129 20 6 0 2.016360 9.506804 3.994265 21 6 0 2.515678 7.838518 6.464317 22 6 0 2.177253 7.115196 7.594502 23 6 0 1.754414 5.489125 9.366359 24 6 0 1.629837 6.836848 9.745974 25 6 0 1.269063 7.314933 11.094852 26 6 0 1.080446 6.424887 12.165895 27 6 0 0.738546 6.894860 13.427225 28 6 0 0.579446 8.274731 13.638987 29 6 0 0.767616 9.173942 12.575009 30 6 0 1.108973 8.693761 11.318273 31 6 0 0.226318 8.763725 14.938724 32 1 0 5.476510 7.861610 0.500741 33 1 0 4.820448 5.044190 3.506075 34 1 0 1.146545 6.333004 3.137148 35 1 0 -0.285765 10.037730 1.566462 36 1 0 2.517036 8.915158 6.590542 37 1 0 1.609298 4.610687 9.978900 38 1 0 1.202471 5.356768 12.026848 39 1 0 0.595592 6.201357 14.248036 40 1 0 0.645227 10.238668 12.738856 41 1 0 1.254577 9.382018 10.494561 42 1 0 4.638430 8.596256 4.964822 43 1 0 4.955093 6.938215 5.534860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154355 0.000000 3 F 5.706438 5.464296 0.000000 4 O 2.823835 4.973023 4.265886 0.000000 5 H 2.818753 4.495557 4.603899 0.969153 0.000000 6 N 6.846827 5.779348 5.693353 4.232368 4.848902 7 N 6.537525 5.478715 3.689309 4.038574 4.715021 8 N 5.309016 5.532380 3.763510 2.876713 3.677523 9 N 2.616716 7.704433 4.768622 4.229135 4.272667 10 N 9.379794 14.716976 11.618936 11.770696 11.679311 11 C 7.289122 5.604456 4.940553 4.634769 5.252261 12 C 5.565027 5.708904 5.042571 3.065900 3.802933 13 C 4.267762 5.861960 3.015299 2.363563 3.220972 14 C 3.359826 4.935882 2.868442 1.419589 1.965494 15 C 4.589963 3.633855 2.377123 2.479644 2.555821 16 C 5.107784 2.356586 3.648257 2.807563 2.527696 17 C 6.399751 1.355707 4.109257 4.197596 3.861818 18 C 7.141297 2.381492 3.645055 5.091714 4.871378 19 C 6.784721 3.631264 2.380200 4.908035 4.878449 20 C 5.605711 4.086224 1.381936 3.786048 3.913150 21 C 2.829728 5.850440 2.892541 2.408414 2.698183 22 C 1.789989 6.717285 4.204259 2.886260 2.996501 23 C 1.697584 8.487381 6.640014 4.469780 4.397632 24 C 2.575562 8.618491 6.097519 4.931783 4.898549 25 C 4.010720 9.849463 7.100032 6.395032 6.338489 26 C 4.698776 10.927681 8.459672 7.344909 7.253404 27 C 6.080820 12.108319 9.475315 8.688060 8.589471 28 C 6.792566 12.321643 9.329547 9.182708 9.103041 29 C 6.343089 11.382341 8.119506 8.449099 8.399379 30 C 5.032867 10.121865 6.915945 7.062790 7.029100 31 C 8.219518 13.634300 10.575262 10.610269 10.523428 32 H 8.339927 5.910394 5.522267 5.653130 6.212247 33 H 4.990982 6.086458 5.628974 2.761554 3.488315 34 H 4.812614 2.563137 4.547065 2.459525 2.021348 35 H 8.137199 2.600578 4.554186 6.134506 5.852609 36 H 3.776860 6.127149 2.219076 3.386402 3.657176 37 H 2.428617 9.263398 7.707999 5.244701 5.128536 38 H 4.406146 10.959854 8.846640 7.188143 7.081139 39 H 6.763549 12.961972 10.501399 9.469582 9.353946 40 H 7.178283 11.739231 8.248415 9.079272 9.043589 41 H 4.991030 9.455126 5.975981 6.635513 6.635614 42 H 4.936593 6.251973 2.347055 3.314624 4.082664 43 H 3.888516 6.759445 3.898363 2.544723 3.487755 6 7 8 9 10 6 N 0.000000 7 N 2.271047 0.000000 8 N 2.198456 1.363829 0.000000 9 N 8.042695 6.975719 6.046588 0.000000 10 N 15.604260 14.415470 13.558884 7.627231 0.000000 11 C 1.365003 1.324010 2.093174 8.056256 15.579127 12 C 1.323969 2.218380 1.352398 6.813391 14.343887 13 C 3.612925 2.449216 1.449437 4.672517 12.126489 14 C 4.389440 3.429646 2.506140 3.796670 11.414106 15 C 4.561846 3.363809 2.991305 4.690135 12.130196 16 C 4.559206 3.910918 3.607042 5.629640 12.995393 17 C 5.285926 4.542556 4.603279 6.674909 13.791728 18 C 5.986085 4.767748 5.096799 6.924257 13.775328 19 C 5.954434 4.300234 4.656576 6.202489 12.992499 20 C 5.277546 3.567808 3.633547 5.089073 12.183494 21 C 5.813498 4.649372 3.793844 2.386349 9.960335 22 C 6.771517 5.875920 4.861004 1.345566 8.930320 23 C 8.486091 8.008283 6.825157 2.312198 7.791381 24 C 8.899059 8.060880 7.015522 1.344614 6.877557 25 C 10.322864 9.370766 8.380763 2.445980 5.401898 26 C 11.314423 10.535715 9.466231 3.729175 4.841902 27 C 12.635738 11.760467 10.736040 4.874154 3.516097 28 C 13.052901 11.951067 11.042633 5.079262 2.596652 29 C 12.210133 10.943086 10.133326 4.231418 3.518317 30 C 10.840131 9.620020 8.780878 2.843604 4.842759 31 C 14.458760 13.304697 12.427014 6.480469 1.163777 32 H 2.156229 2.102619 3.135884 9.013493 16.504591 33 H 2.152543 3.245296 2.138279 6.592753 14.026006 34 H 4.371877 4.262844 3.727245 5.830055 13.219770 35 H 6.820538 5.662972 6.104772 7.853243 14.456351 36 H 6.326237 4.811036 4.210859 2.560361 9.753850 37 H 9.199813 8.902952 7.668844 3.347632 7.725104 38 H 11.156085 10.592283 9.438560 4.086911 5.639726 39 H 13.427113 12.661452 11.589629 5.836275 3.498262 40 H 12.711506 11.289994 10.585906 4.868520 3.501299 41 H 10.256161 8.881176 8.147255 2.482712 5.659263 42 H 4.218631 2.508098 2.056785 4.781614 12.002156 43 H 3.990998 3.242059 2.081409 4.534259 11.810971 11 12 13 14 15 11 C 0.000000 12 C 2.097349 0.000000 13 C 3.486247 2.533880 0.000000 14 C 4.368776 3.300508 1.559183 0.000000 15 C 4.253815 3.831603 2.579247 1.572868 0.000000 16 C 4.426236 4.041410 3.615870 2.579711 1.401525 17 C 4.943181 5.053198 4.761790 3.852986 2.405044 18 C 5.342490 5.808791 5.145287 4.385656 2.812825 19 C 5.165587 5.636785 4.464369 3.873236 2.429321 20 C 4.618747 4.717260 3.186324 2.597837 1.398667 21 C 5.724412 4.674057 2.501940 1.484941 2.454879 22 C 6.872510 5.536039 3.566091 2.581361 3.654658 23 C 8.859579 7.188433 5.635126 4.761841 5.902157 24 C 9.065541 7.620393 5.681842 4.817311 5.814707 25 C 10.430777 9.046994 7.002616 6.188794 7.092272 26 C 11.536373 10.012991 8.125518 7.328292 8.305463 27 C 12.805049 11.337984 9.363090 8.590269 9.504197 28 C 13.078385 11.785518 9.625125 8.875657 9.659174 29 C 12.120197 10.983340 8.703240 7.966429 8.643382 30 C 10.775620 9.612309 7.360038 6.590409 7.310399 31 C 14.454112 13.195393 10.999918 10.272788 11.015545 32 H 1.081414 3.140651 4.474182 5.328038 5.010805 33 H 3.156722 1.079716 2.864296 3.405942 4.218501 34 H 4.563306 3.811429 3.851418 2.806234 2.181120 35 H 6.131896 6.767195 6.218793 5.470256 3.897644 36 H 6.011348 5.288066 2.910207 2.196511 2.686328 37 H 9.681550 7.903093 6.546886 5.709530 6.866465 38 H 11.504725 9.844911 8.170068 7.375983 8.443393 39 H 13.667334 12.117848 10.242373 9.477172 10.434870 40 H 12.513376 11.525801 9.154756 8.457835 9.012550 41 H 10.079988 9.078442 6.728741 5.980080 6.576023 42 H 3.757547 3.344249 1.087174 2.182854 2.840049 43 H 4.117683 2.778987 1.092325 2.161194 3.509861 16 17 18 19 20 16 C 0.000000 17 C 1.390189 0.000000 18 C 2.440467 1.399186 0.000000 19 C 2.797593 2.391366 1.385070 0.000000 20 C 2.399594 2.730554 2.382685 1.369653 0.000000 21 C 3.576956 4.713213 5.020297 4.300952 3.022194 22 C 4.540943 5.715714 6.141005 5.528517 4.325203 23 C 6.508794 7.707436 8.309422 7.854550 6.713402 24 C 6.611015 7.702248 8.074977 7.454265 6.352970 25 C 7.919955 8.922894 9.175927 8.493574 7.468674 26 C 9.044573 10.083648 10.429851 9.816513 8.783489 27 C 10.273479 11.250372 11.506166 10.848490 9.870958 28 C 10.514954 11.391264 11.477101 10.725833 9.828703 29 C 9.570753 10.383250 10.355057 9.533298 8.677518 30 C 8.242294 9.111505 9.151195 8.348167 7.424654 31 C 11.877538 12.706316 12.731078 11.959981 11.114747 32 H 5.086924 5.350938 5.606550 5.500381 5.184980 33 H 4.362406 5.516193 6.418588 6.296840 5.293030 34 H 1.082562 2.132700 3.405248 3.878770 3.400623 35 H 3.405931 2.144672 1.089082 2.178974 3.387608 36 H 3.964392 4.880929 4.878979 3.926317 2.709498 37 H 7.370880 8.576246 9.255754 8.869753 7.742967 38 H 9.086855 10.193500 10.676914 10.152248 9.077864 39 H 11.153160 12.154200 12.470383 11.855146 10.866664 40 H 9.985017 10.700588 10.532854 9.647266 8.881639 41 H 7.578747 8.379889 8.306453 7.430770 6.545971 42 H 4.074860 5.032332 5.118694 4.192724 2.940465 43 H 4.482643 5.720822 6.186471 5.511035 4.196098 21 22 23 24 25 21 C 0.000000 22 C 1.383851 0.000000 23 C 3.810645 2.441798 0.000000 24 C 3.543632 2.237403 1.405697 0.000000 25 C 4.823904 3.621762 2.560631 1.475871 0.000000 26 C 6.047002 4.751541 3.027752 2.515464 1.405308 27 C 7.247812 6.011579 4.415734 3.788057 2.428554 28 C 7.444137 6.358719 5.234071 4.280932 2.805246 29 C 6.494585 5.570544 4.984685 3.769466 2.428627 30 C 5.125539 4.183247 3.807395 2.488282 1.405956 31 C 8.826820 7.775693 6.641486 5.713788 4.238121 32 H 6.658175 7.858987 9.903629 10.065851 11.412128 33 H 4.676690 5.290631 6.628836 7.233945 8.680907 34 H 3.900147 4.641356 6.315434 6.645601 8.018993 35 H 6.055873 7.137571 9.256918 8.989972 10.031019 36 H 1.084015 2.088840 4.474870 3.881140 4.940341 37 H 4.857233 3.504354 1.080703 2.238409 2.945175 38 H 6.230998 4.867028 2.720360 2.752393 2.169669 39 H 8.182500 6.899730 5.067634 4.662840 3.411185 40 H 6.973461 6.210279 5.929772 4.636721 3.411766 41 H 4.496180 3.794753 4.083784 2.679383 2.152534 42 H 2.707163 3.894374 6.111084 5.916634 7.111378 43 H 2.761373 3.462635 5.198518 5.366663 6.681485 26 27 28 29 30 26 C 0.000000 27 C 1.388785 0.000000 28 C 2.417214 1.405063 0.000000 29 C 2.796881 2.433380 1.405717 0.000000 30 C 2.422203 2.796595 2.416961 1.387978 0.000000 31 C 3.726698 2.457573 1.432875 2.459356 3.727149 32 H 12.548520 13.801337 14.027310 13.026275 11.695591 33 H 9.533437 10.886511 11.449821 10.757595 9.387484 34 H 9.029456 10.313478 10.694883 9.863454 8.515010 35 H 11.281274 12.312780 12.231215 11.092513 9.942302 36 H 6.272942 7.347440 7.337914 6.240295 4.937925 37 H 2.890321 4.226890 5.280346 5.317096 4.326170 38 H 1.084022 2.131199 3.391411 3.880774 3.412674 39 H 2.149503 1.084026 2.161037 3.415389 3.880613 40 H 3.881060 3.415204 2.161391 1.084189 2.149385 41 H 3.401221 3.879790 3.401368 2.146786 1.083236 42 H 8.320430 9.471859 9.582269 8.557562 7.268626 43 H 7.697208 8.948216 9.306419 8.491003 7.163968 31 32 33 34 35 31 C 0.000000 32 H 15.389402 0.000000 33 H 12.870371 4.171367 0.000000 34 H 12.084387 5.294892 3.910845 0.000000 35 H 13.442571 6.251006 7.400740 4.271249 0.000000 36 H 8.658087 6.852308 5.459307 4.524566 5.861505 37 H 6.615150 10.740546 7.238569 7.070367 10.188875 38 H 4.586857 12.545628 9.262345 8.943317 11.556207 39 H 2.679392 14.682232 11.600783 11.125319 13.278437 40 H 2.681485 13.370234 11.386805 10.377781 11.212917 41 H 4.603281 10.955035 8.964994 7.964903 9.083697 42 H 10.907498 4.601097 3.844248 4.544883 6.154217 43 H 10.682998 5.144598 2.778747 4.540962 7.267858 36 37 38 39 40 36 H 0.000000 37 H 5.552786 0.000000 38 H 6.629000 2.217258 0.000000 39 H 8.348287 4.667264 2.452613 0.000000 40 H 6.561793 6.342000 4.964920 4.310449 0.000000 41 H 4.129543 4.812207 4.307350 4.963814 2.478310 42 H 2.691649 7.085294 8.495429 10.404718 8.892627 43 H 3.311628 6.030027 7.663488 9.770755 9.020282 41 42 43 41 H 0.000000 42 H 6.530383 0.000000 43 H 6.653166 1.781661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098640 0.0578055 0.0546340 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5375210829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000786 -0.000415 0.000218 Rot= 1.000000 0.000007 -0.000002 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1706 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2049 758. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780960 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 -0.000005374 -0.000004248 0.000001883 2 9 -0.000000629 0.000001108 0.000001277 3 9 0.000007676 0.000003864 0.000009378 4 8 -0.000005700 -0.000006612 -0.000005433 5 1 0.000003897 0.000001225 0.000002931 6 7 -0.000003595 0.000000045 0.000002513 7 7 0.000010270 -0.000003495 -0.000000615 8 7 -0.000011137 -0.000000877 0.000003682 9 7 -0.000001052 -0.000004962 -0.000001444 10 7 -0.000000295 0.000000754 0.000002725 11 6 -0.000003858 0.000004676 -0.000006006 12 6 0.000007730 -0.000002860 -0.000004200 13 6 0.000001098 -0.000004046 0.000000299 14 6 -0.000004129 0.000013070 -0.000003758 15 6 0.000006597 -0.000007267 0.000002968 16 6 -0.000001266 0.000004377 -0.000002918 17 6 -0.000001323 -0.000002841 -0.000002728 18 6 -0.000001025 0.000004021 0.000000650 19 6 0.000006002 -0.000000331 0.000006690 20 6 -0.000014244 -0.000002881 -0.000013907 21 6 -0.000001924 -0.000001659 0.000005199 22 6 0.000005915 0.000009149 -0.000002858 23 6 0.000004907 -0.000000081 0.000000435 24 6 -0.000002534 0.000000641 -0.000000818 25 6 -0.000000463 -0.000001830 0.000002693 26 6 0.000000594 -0.000001937 -0.000001954 27 6 -0.000000081 -0.000001232 0.000003395 28 6 -0.000000609 0.000000103 0.000002055 29 6 0.000001009 0.000001834 -0.000001211 30 6 0.000001997 0.000000929 0.000001208 31 6 0.000004651 -0.000003267 -0.000003767 32 1 -0.000001109 -0.000000012 -0.000000211 33 1 -0.000001500 0.000002083 0.000000347 34 1 0.000000140 0.000001579 0.000004389 35 1 -0.000000084 -0.000000325 0.000000274 36 1 -0.000001522 0.000000124 -0.000002446 37 1 0.000000379 0.000000441 -0.000000723 38 1 -0.000000629 0.000001573 0.000000979 39 1 0.000000686 0.000000184 -0.000000871 40 1 0.000001480 -0.000001321 0.000000134 41 1 0.000000661 -0.000000568 0.000000713 42 1 -0.000000781 -0.000001294 -0.000001052 43 1 -0.000000827 0.000002165 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014244 RMS 0.000003973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012047 RMS 0.000001948 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= -9.81D-09 DEPred=-6.74D-09 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.87D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00237 0.00550 0.00893 0.01087 Eigenvalues --- 0.01219 0.01463 0.01495 0.01618 0.01733 Eigenvalues --- 0.01751 0.01762 0.01947 0.02014 0.02018 Eigenvalues --- 0.02027 0.02083 0.02088 0.02100 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02209 Eigenvalues --- 0.02245 0.02299 0.02328 0.02414 0.02448 Eigenvalues --- 0.02461 0.02993 0.03722 0.04361 0.05108 Eigenvalues --- 0.05502 0.06469 0.06588 0.07222 0.07943 Eigenvalues --- 0.08066 0.08254 0.09485 0.12641 0.13322 Eigenvalues --- 0.15733 0.15842 0.15897 0.15983 0.15999 Eigenvalues --- 0.16003 0.16006 0.16009 0.16034 0.16087 Eigenvalues --- 0.16432 0.17741 0.20262 0.21517 0.22032 Eigenvalues --- 0.22982 0.23099 0.23197 0.23700 0.23837 Eigenvalues --- 0.23883 0.24056 0.24357 0.24817 0.24949 Eigenvalues --- 0.25036 0.25086 0.25260 0.25764 0.25790 Eigenvalues --- 0.26591 0.28547 0.31108 0.32841 0.33641 Eigenvalues --- 0.34404 0.34868 0.35011 0.35114 0.35313 Eigenvalues --- 0.35376 0.35397 0.35517 0.35568 0.35704 Eigenvalues --- 0.35901 0.35974 0.36328 0.37712 0.38596 Eigenvalues --- 0.39189 0.39904 0.40748 0.41239 0.41914 Eigenvalues --- 0.42794 0.43832 0.44368 0.44648 0.45115 Eigenvalues --- 0.45368 0.45877 0.46102 0.46226 0.47886 Eigenvalues --- 0.48390 0.50009 0.50550 0.50780 0.51249 Eigenvalues --- 0.52547 0.53727 0.54059 0.54908 0.55475 Eigenvalues --- 0.58867 0.64540 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.77798633D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117457 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38259 0.00000 0.00004 -0.00002 0.00002 3.38261 R2 3.20797 -0.00000 0.00004 -0.00002 0.00002 3.20799 R3 2.56191 -0.00000 -0.00002 0.00001 -0.00001 2.56190 R4 2.61148 0.00001 0.00004 0.00000 0.00004 2.61152 R5 1.83143 -0.00000 -0.00002 0.00001 -0.00002 1.83142 R6 2.68263 0.00001 0.00000 -0.00000 -0.00000 2.68263 R7 2.57948 0.00000 -0.00000 0.00000 0.00000 2.57948 R8 2.50194 -0.00000 -0.00002 0.00001 -0.00001 2.50193 R9 2.57726 0.00000 -0.00000 0.00000 0.00000 2.57727 R10 2.50202 -0.00000 0.00000 -0.00000 0.00000 2.50202 R11 2.55566 0.00000 0.00002 -0.00001 0.00001 2.55567 R12 2.73904 0.00000 -0.00002 0.00002 -0.00001 2.73903 R13 2.54275 0.00000 -0.00002 0.00001 -0.00002 2.54273 R14 2.54095 0.00000 0.00001 -0.00000 0.00001 2.54096 R15 2.19922 0.00000 0.00001 -0.00000 0.00000 2.19923 R16 2.04358 -0.00000 -0.00001 0.00000 -0.00000 2.04357 R17 2.04037 -0.00000 -0.00001 0.00000 -0.00000 2.04036 R18 2.94643 0.00000 -0.00003 0.00001 -0.00002 2.94641 R19 2.05446 -0.00000 -0.00001 0.00000 -0.00001 2.05445 R20 2.06420 -0.00000 -0.00001 0.00000 -0.00001 2.06419 R21 2.97229 -0.00001 0.00007 -0.00004 0.00003 2.97232 R22 2.80613 0.00000 0.00001 -0.00000 0.00001 2.80614 R23 2.64850 -0.00000 -0.00001 0.00000 -0.00001 2.64849 R24 2.64310 -0.00000 -0.00001 -0.00000 -0.00001 2.64309 R25 2.62708 -0.00000 -0.00001 0.00000 -0.00001 2.62707 R26 2.04575 -0.00000 -0.00001 0.00000 -0.00001 2.04574 R27 2.64408 0.00000 0.00004 -0.00002 0.00003 2.64410 R28 2.61740 0.00000 -0.00002 0.00002 -0.00000 2.61740 R29 2.05807 -0.00000 -0.00001 0.00000 -0.00000 2.05806 R30 2.58827 -0.00001 -0.00004 0.00002 -0.00002 2.58824 R31 2.61510 -0.00000 0.00000 0.00000 0.00001 2.61511 R32 2.04849 -0.00000 -0.00001 0.00000 -0.00001 2.04849 R33 2.65638 -0.00000 -0.00003 0.00002 -0.00001 2.65637 R34 2.04223 -0.00000 -0.00001 0.00000 -0.00000 2.04223 R35 2.78899 0.00000 0.00003 -0.00000 0.00003 2.78902 R36 2.65565 0.00000 -0.00000 0.00000 -0.00000 2.65565 R37 2.65687 0.00000 0.00001 -0.00000 0.00001 2.65688 R38 2.62442 0.00000 -0.00000 0.00000 -0.00000 2.62442 R39 2.04851 -0.00000 -0.00002 0.00000 -0.00001 2.04849 R40 2.65518 -0.00000 0.00001 -0.00001 0.00000 2.65519 R41 2.04851 -0.00000 -0.00001 0.00000 -0.00001 2.04851 R42 2.65642 0.00000 0.00001 -0.00000 0.00000 2.65642 R43 2.70774 -0.00000 -0.00002 0.00001 -0.00002 2.70772 R44 2.62290 -0.00000 -0.00001 0.00000 -0.00001 2.62289 R45 2.04882 -0.00000 -0.00001 0.00000 -0.00000 2.04882 R46 2.04702 -0.00000 -0.00001 0.00000 -0.00001 2.04701 A1 1.55048 0.00000 -0.00001 0.00001 -0.00000 1.55048 A2 1.90735 -0.00000 0.00003 -0.00002 0.00002 1.90737 A3 1.78909 0.00000 0.00000 0.00000 0.00001 1.78910 A4 1.78519 0.00000 0.00000 0.00001 0.00001 1.78520 A5 1.91137 -0.00000 -0.00001 -0.00000 -0.00001 1.91136 A6 2.11230 -0.00000 -0.00002 0.00001 -0.00001 2.11229 A7 2.25921 0.00000 0.00003 -0.00001 0.00002 2.25923 A8 1.96430 0.00000 0.00000 0.00002 0.00002 1.96432 A9 2.01136 -0.00000 -0.00000 -0.00001 -0.00001 2.01135 A10 2.15028 0.00000 0.00002 -0.00000 0.00002 2.15030 A11 2.12152 0.00000 -0.00002 0.00001 -0.00000 2.12152 A12 1.92776 0.00000 0.00001 -0.00000 0.00000 1.92776 A13 2.21401 0.00000 0.00001 0.00000 0.00001 2.21402 A14 2.14141 -0.00000 -0.00002 0.00000 -0.00001 2.14140 A15 1.96808 0.00000 -0.00001 0.00002 0.00001 1.96809 A16 1.87618 -0.00000 0.00001 -0.00001 -0.00000 1.87618 A17 1.90485 0.00000 0.00003 -0.00001 0.00002 1.90487 A18 1.91746 -0.00000 0.00001 -0.00000 0.00000 1.91746 A19 1.88309 -0.00000 -0.00003 0.00001 -0.00002 1.88307 A20 1.91398 0.00000 -0.00001 -0.00000 -0.00001 1.91398 A21 1.83129 -0.00000 -0.00002 0.00001 -0.00002 1.83127 A22 1.95154 -0.00000 -0.00002 0.00001 -0.00001 1.95153 A23 1.95498 0.00000 0.00000 0.00001 0.00002 1.95500 A24 1.93510 0.00000 0.00002 0.00000 0.00002 1.93511 A25 1.92904 -0.00000 0.00009 -0.00002 0.00006 1.92910 A26 1.86342 0.00000 -0.00006 -0.00000 -0.00007 1.86335 A27 2.09762 0.00000 -0.00004 0.00002 -0.00002 2.09760 A28 2.12583 -0.00000 0.00002 -0.00001 0.00001 2.12584 A29 2.05860 -0.00000 0.00002 -0.00001 0.00001 2.05861 A30 2.07640 0.00000 0.00001 -0.00000 0.00001 2.07640 A31 2.13438 -0.00000 -0.00008 0.00003 -0.00005 2.13433 A32 2.07110 0.00000 0.00007 -0.00002 0.00005 2.07115 A33 2.06349 0.00000 0.00002 -0.00001 0.00001 2.06351 A34 2.08800 0.00000 0.00000 -0.00000 0.00000 2.08801 A35 2.13052 -0.00000 -0.00002 0.00001 -0.00002 2.13050 A36 2.06618 0.00000 -0.00002 0.00002 0.00000 2.06618 A37 2.06881 -0.00000 -0.00000 -0.00001 -0.00001 2.06879 A38 2.14687 0.00000 0.00002 -0.00001 0.00001 2.14688 A39 2.09007 -0.00000 0.00004 -0.00004 0.00001 2.09007 A40 2.05067 -0.00000 0.00003 -0.00003 -0.00000 2.05067 A41 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14137 0.00000 -0.00003 0.00003 -0.00000 2.14137 A43 2.23805 0.00000 -0.00002 0.00003 0.00000 2.23806 A44 2.03610 -0.00000 -0.00001 -0.00001 -0.00002 2.03608 A45 2.00903 0.00000 0.00004 -0.00002 0.00002 2.00905 A46 1.96106 -0.00000 -0.00000 -0.00001 -0.00001 1.96105 A47 2.19321 0.00000 -0.00001 0.00001 0.00000 2.19321 A48 2.12790 0.00000 0.00001 -0.00000 0.00001 2.12791 A49 1.95204 0.00000 0.00000 -0.00000 0.00000 1.95204 A50 2.09877 -0.00000 -0.00003 -0.00001 -0.00004 2.09873 A51 2.23236 -0.00000 0.00003 0.00001 0.00004 2.23240 A52 1.99685 -0.00000 0.00001 -0.00002 -0.00001 1.99684 A53 2.09794 0.00000 -0.00002 0.00000 -0.00002 2.09792 A54 2.18837 -0.00000 0.00001 0.00001 0.00002 2.18839 A55 2.12258 0.00000 0.00003 0.00000 0.00003 2.12261 A56 2.08375 -0.00000 -0.00002 0.00000 -0.00002 2.08373 A57 2.07685 -0.00000 -0.00001 -0.00000 -0.00001 2.07684 A58 2.10704 0.00000 0.00001 0.00000 0.00001 2.10705 A59 2.10736 0.00000 0.00002 0.00000 0.00002 2.10739 A60 2.06878 -0.00000 -0.00003 -0.00000 -0.00003 2.06874 A61 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09322 0.00000 -0.00001 0.00000 -0.00001 2.09321 A65 2.09412 -0.00000 -0.00001 0.00000 -0.00000 2.09412 A66 2.09584 0.00000 0.00001 -0.00000 0.00001 2.09585 A67 2.09087 -0.00000 -0.00000 0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A69 2.09942 -0.00000 -0.00000 0.00000 -0.00000 2.09942 A70 2.10734 0.00000 0.00001 -0.00000 0.00001 2.10735 A71 2.07941 -0.00000 -0.00001 0.00000 -0.00001 2.07940 A72 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09643 A73 3.14138 0.00000 -0.00003 0.00002 -0.00001 3.14137 A74 3.14145 -0.00000 0.00009 -0.00006 0.00003 3.14149 D1 -0.00624 -0.00000 0.00007 -0.00004 0.00003 -0.00621 D2 3.08762 -0.00000 0.00003 -0.00002 0.00001 3.08763 D3 0.00079 0.00000 -0.00005 0.00005 0.00001 0.00080 D4 3.13633 0.00000 0.00016 0.00004 0.00020 3.13652 D5 -2.91071 -0.00000 -0.00041 0.00013 -0.00027 -2.91099 D6 -0.81184 -0.00000 -0.00041 0.00014 -0.00027 -0.81211 D7 1.27905 -0.00000 -0.00050 0.00015 -0.00035 1.27870 D8 0.00231 0.00000 0.00005 -0.00016 -0.00011 0.00221 D9 3.13669 -0.00000 0.00006 -0.00009 -0.00003 3.13666 D10 -0.00424 0.00000 -0.00012 0.00029 0.00016 -0.00408 D11 3.13697 -0.00000 0.00002 -0.00000 0.00002 3.13699 D12 -0.00317 0.00000 -0.00012 0.00021 0.00009 -0.00308 D13 -3.12058 0.00000 -0.00014 0.00013 -0.00001 -3.12059 D14 0.00051 -0.00000 0.00005 -0.00003 0.00001 0.00052 D15 -3.13399 -0.00000 0.00004 -0.00010 -0.00006 -3.13406 D16 0.00492 -0.00000 0.00016 -0.00033 -0.00017 0.00475 D17 -3.13631 -0.00000 0.00003 -0.00006 -0.00003 -3.13634 D18 3.11968 -0.00000 0.00018 -0.00024 -0.00006 3.11962 D19 -0.02156 0.00000 0.00004 0.00003 0.00008 -0.02148 D20 1.79153 0.00000 0.00004 0.00003 0.00007 1.79160 D21 -0.32449 0.00000 0.00003 0.00003 0.00006 -0.32443 D22 -2.39921 0.00000 0.00002 0.00004 0.00006 -2.39915 D23 -1.32054 -0.00000 0.00002 -0.00007 -0.00005 -1.32060 D24 2.84662 -0.00000 0.00001 -0.00007 -0.00006 2.84657 D25 0.77190 0.00000 -0.00000 -0.00005 -0.00006 0.77184 D26 0.01019 0.00000 -0.00007 0.00001 -0.00006 0.01013 D27 -3.08571 0.00000 -0.00003 -0.00001 -0.00004 -3.08576 D28 -0.00980 0.00000 0.00004 0.00003 0.00007 -0.00973 D29 3.14041 -0.00000 -0.00002 -0.00000 -0.00002 3.14039 D30 1.12810 0.00000 -0.00001 0.00001 -0.00000 1.12809 D31 -0.98165 0.00000 0.00002 -0.00001 0.00001 -0.98164 D32 -3.04448 0.00000 0.00003 0.00001 0.00004 -3.04444 D33 -3.06271 0.00000 0.00001 -0.00000 0.00000 -3.06270 D34 1.11073 0.00000 0.00003 -0.00001 0.00002 1.11074 D35 -0.95209 0.00000 0.00004 0.00000 0.00005 -0.95205 D36 -0.97685 -0.00000 -0.00001 -0.00000 -0.00002 -0.97687 D37 -3.08660 -0.00000 0.00001 -0.00001 -0.00000 -3.08660 D38 1.13376 -0.00000 0.00002 0.00000 0.00003 1.13379 D39 -0.04044 0.00000 0.00011 -0.00003 0.00008 -0.04036 D40 -3.12973 0.00000 0.00013 -0.00005 0.00008 -3.12965 D41 1.99661 0.00000 0.00008 -0.00002 0.00007 1.99667 D42 -1.09268 -0.00000 0.00010 -0.00004 0.00006 -1.09262 D43 -2.18433 -0.00000 0.00016 -0.00005 0.00011 -2.18421 D44 1.00957 -0.00000 0.00018 -0.00007 0.00011 1.00968 D45 0.12322 0.00000 0.00008 -0.00003 0.00005 0.12327 D46 -3.01644 0.00000 0.00012 -0.00002 0.00010 -3.01634 D47 -1.91210 0.00000 0.00006 -0.00003 0.00002 -1.91207 D48 1.23142 0.00000 0.00009 -0.00003 0.00007 1.23149 D49 2.26495 0.00000 0.00002 -0.00002 0.00001 2.26496 D50 -0.87471 0.00000 0.00006 -0.00001 0.00005 -0.87466 D51 -3.11092 0.00000 0.00006 -0.00002 0.00004 -3.11088 D52 -0.02505 0.00000 0.00008 -0.00001 0.00006 -0.02499 D53 -0.01965 0.00000 0.00004 0.00000 0.00005 -0.01960 D54 3.06622 0.00000 0.00006 0.00001 0.00007 3.06629 D55 0.05226 -0.00000 -0.00011 0.00007 -0.00004 0.05222 D56 -3.13093 0.00000 -0.00009 0.00003 -0.00006 -3.13100 D57 -3.03815 -0.00000 -0.00009 0.00005 -0.00004 -3.03819 D58 0.06184 -0.00000 -0.00007 0.00000 -0.00007 0.06177 D59 -3.13916 0.00000 0.00002 -0.00000 0.00002 -3.13914 D60 -0.04981 -0.00000 -0.00002 0.00000 -0.00002 -0.04982 D61 0.05612 -0.00000 0.00001 -0.00001 0.00000 0.05612 D62 -3.13771 -0.00000 -0.00003 -0.00000 -0.00004 -3.13775 D63 -3.11608 -0.00000 -0.00002 -0.00001 -0.00003 -3.11611 D64 0.07937 -0.00000 -0.00003 0.00002 -0.00002 0.07935 D65 0.07847 -0.00000 0.00002 -0.00001 0.00001 0.07847 D66 -3.00927 0.00000 0.00001 0.00001 0.00002 -3.00925 D67 -0.03632 0.00000 -0.00005 0.00002 -0.00003 -0.03634 D68 3.04886 -0.00000 -0.00004 -0.00001 -0.00004 3.04881 D69 3.06561 0.00000 0.00010 -0.00006 0.00004 3.06565 D70 -0.03347 0.00000 0.00007 -0.00001 0.00006 -0.03341 D71 0.06678 -0.00000 0.00019 -0.00002 0.00018 0.06696 D72 -3.12681 -0.00000 0.00015 0.00001 0.00016 -3.12666 D73 -3.07671 -0.00000 0.00016 -0.00002 0.00013 -3.07658 D74 0.01287 -0.00000 0.00011 0.00000 0.00011 0.01299 D75 0.00487 -0.00000 0.00002 -0.00006 -0.00004 0.00483 D76 3.13734 -0.00000 0.00007 -0.00003 0.00005 3.13738 D77 -3.13009 -0.00000 -0.00021 -0.00005 -0.00025 -3.13034 D78 0.00238 0.00000 -0.00015 -0.00001 -0.00016 0.00222 D79 -3.09157 -0.00000 -0.00177 -0.00028 -0.00204 -3.09361 D80 0.05016 -0.00000 -0.00173 -0.00028 -0.00200 0.04816 D81 0.05964 -0.00000 -0.00183 -0.00031 -0.00214 0.05750 D82 -3.08181 -0.00000 -0.00179 -0.00031 -0.00210 -3.08391 D83 -3.13934 -0.00000 -0.00002 -0.00001 -0.00003 -3.13936 D84 0.00658 -0.00000 -0.00015 -0.00003 -0.00018 0.00639 D85 0.00211 0.00000 -0.00006 -0.00000 -0.00007 0.00205 D86 -3.13516 -0.00000 -0.00020 -0.00003 -0.00022 -3.13538 D87 3.13952 0.00000 0.00002 0.00001 0.00002 3.13955 D88 -0.00099 0.00000 0.00000 0.00000 0.00001 -0.00098 D89 -0.00193 -0.00000 0.00006 0.00001 0.00006 -0.00187 D90 3.14074 -0.00000 0.00005 0.00000 0.00005 3.14079 D91 -0.00075 -0.00000 0.00003 0.00000 0.00003 -0.00072 D92 -3.14087 -0.00000 -0.00003 -0.00000 -0.00003 -3.14090 D93 3.13662 0.00000 0.00016 0.00002 0.00018 3.13680 D94 -0.00351 0.00000 0.00011 0.00002 0.00013 -0.00338 D95 -0.00083 0.00000 0.00002 0.00000 0.00002 -0.00081 D96 3.14124 0.00000 -0.00001 0.00001 -0.00000 3.14124 D97 3.13930 0.00000 0.00007 0.00001 0.00007 3.13937 D98 -0.00181 0.00000 0.00004 0.00001 0.00005 -0.00176 D99 0.00101 -0.00000 -0.00002 -0.00000 -0.00002 0.00099 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14106 -0.00000 0.00000 -0.00001 -0.00000 -3.14106 D102 0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00003 D103 0.00038 0.00000 -0.00002 -0.00000 -0.00002 0.00036 D104 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14088 D105 -3.14069 -0.00000 -0.00003 -0.00001 -0.00004 -3.14073 D106 -0.00019 -0.00000 -0.00002 -0.00000 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007336 0.000006 NO RMS Displacement 0.001175 0.000004 NO Predicted change in Energy=-8.889963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178181 5.330305 7.730168 2 9 0 -0.353484 7.443884 1.381204 3 9 0 2.909937 10.176716 4.807650 4 8 0 2.681168 5.922000 5.015127 5 1 0 1.732234 5.729094 4.975724 6 7 0 5.249821 6.054493 1.653985 7 7 0 4.961043 8.133601 2.520897 8 7 0 4.760043 7.181790 3.476767 9 7 0 1.859864 7.716619 8.755521 10 7 0 -0.061031 9.160816 15.994221 11 6 0 5.250587 7.404786 1.454129 12 6 0 4.934052 5.954547 2.935849 13 6 0 4.386548 7.547791 4.828579 14 6 0 2.870497 7.325227 5.116815 15 6 0 1.982311 8.111233 4.083719 16 6 0 1.172972 7.414156 3.176350 17 6 0 0.426417 8.133138 2.249886 18 6 0 0.412092 9.532155 2.232417 19 6 0 1.241795 10.210111 3.110130 20 6 0 2.015980 9.506625 3.994245 21 6 0 2.515775 7.838515 6.464321 22 6 0 2.177578 7.115163 7.594559 23 6 0 1.755271 5.489081 9.366555 24 6 0 1.630132 6.836784 9.746031 25 6 0 1.269141 7.314892 11.094858 26 6 0 1.078380 6.424748 12.165437 27 6 0 0.736347 6.894780 13.426709 28 6 0 0.579241 8.274820 13.638880 29 6 0 0.769509 9.174130 12.575356 30 6 0 1.110983 8.693883 11.318681 31 6 0 0.225984 8.763866 14.938553 32 1 0 5.476193 7.862153 0.500519 33 1 0 4.820954 5.044583 3.505900 34 1 0 1.146597 6.332614 3.137557 35 1 0 -0.286505 10.036973 1.566672 36 1 0 2.516835 8.915162 6.590462 37 1 0 1.610652 4.610624 9.979183 38 1 0 1.198671 5.356482 12.026069 39 1 0 0.591709 6.201190 14.247148 40 1 0 0.648657 10.238982 12.739509 41 1 0 1.258196 9.382217 10.495322 42 1 0 4.638328 8.596615 4.964647 43 1 0 4.955347 6.938655 5.534685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154431 0.000000 3 F 5.706511 5.464322 0.000000 4 O 2.823924 4.972991 4.265910 0.000000 5 H 2.818664 4.495698 4.603974 0.969145 0.000000 6 N 6.846855 5.779432 5.693275 4.232353 4.849047 7 N 6.537530 5.478942 3.689254 4.038588 4.715192 8 N 5.308996 5.532471 3.763473 2.876690 3.677612 9 N 2.616709 7.704145 4.768691 4.229154 4.272401 10 N 9.379843 14.716442 11.618867 11.770730 11.679033 11 C 7.289158 5.604682 4.940480 4.634790 5.252465 12 C 5.565069 5.709035 5.042558 3.065932 3.803098 13 C 4.267710 5.862004 3.015304 2.363539 3.220977 14 C 3.359855 4.935881 2.868471 1.419588 1.965500 15 C 4.590046 3.633852 2.377138 2.479650 2.555934 16 C 5.107851 2.356587 3.648277 2.807540 2.527836 17 C 6.399847 1.355701 4.109287 4.197570 3.861966 18 C 7.141421 2.381501 3.645067 5.091700 4.871528 19 C 6.784842 3.631269 2.380207 4.908025 4.878574 20 C 5.605808 4.086226 1.381958 3.786055 3.913254 21 C 2.829744 5.850339 2.892595 2.408433 2.698058 22 C 1.790002 6.717151 4.204321 2.886297 2.996300 23 C 1.697593 8.487280 6.640089 4.469857 4.397446 24 C 2.575565 8.618215 6.097594 4.931831 4.898288 25 C 4.010744 9.849092 7.100086 6.395083 6.338218 26 C 4.698827 10.926507 8.459840 7.344972 7.252823 27 C 6.080875 12.107165 9.475430 8.688115 8.588933 28 C 6.792617 12.321163 9.329522 9.182754 9.102768 29 C 6.343121 11.382614 8.119351 8.449132 8.399376 30 C 5.032891 10.122283 6.915818 7.062833 7.029156 31 C 8.219563 13.633776 10.575204 10.610302 10.523145 32 H 8.339962 5.910642 5.522160 5.653144 6.212457 33 H 4.991025 6.086525 5.628972 2.761578 3.488428 34 H 4.812574 2.563189 4.547054 2.459427 2.021402 35 H 8.137327 2.600576 4.554197 6.134487 5.852757 36 H 3.776879 6.126970 2.219113 3.386400 3.657049 37 H 2.428600 9.263392 7.708065 5.244765 5.128387 38 H 4.406233 10.958083 8.846958 7.188248 7.080317 39 H 6.763605 12.960331 10.501576 9.469635 9.353233 40 H 7.178304 11.740015 8.248130 9.079290 9.043760 41 H 4.991035 9.456310 5.975708 6.635547 6.635961 42 H 4.936518 6.252042 2.347062 3.314602 4.082669 43 H 3.888391 6.759463 3.898374 2.544684 3.487683 6 7 8 9 10 6 N 0.000000 7 N 2.271040 0.000000 8 N 2.198457 1.363830 0.000000 9 N 8.042778 6.975795 6.046679 0.000000 10 N 15.604383 14.415508 13.558982 7.627210 0.000000 11 C 1.365004 1.324010 2.093185 8.056337 15.579192 12 C 1.323962 2.218376 1.352404 6.813524 14.344061 13 C 3.612926 2.449207 1.449432 4.672633 12.126598 14 C 4.389435 3.429671 2.506137 3.796675 11.414079 15 C 4.561842 3.363890 2.991330 4.690037 12.130002 16 C 4.559273 3.911099 3.607121 5.629427 12.995053 17 C 5.285934 4.542717 4.603327 6.674694 13.791319 18 C 5.986012 4.767822 5.096794 6.924096 13.774941 19 C 5.954309 4.300220 4.656525 6.202415 12.992235 20 C 5.277477 3.567820 3.633528 5.089032 12.183308 21 C 5.813526 4.649410 3.793879 2.386351 9.960291 22 C 6.771567 5.875963 4.861048 1.345557 8.930308 23 C 8.486183 8.008339 6.825212 2.312191 7.791442 24 C 8.899176 8.060972 7.015629 1.344618 6.877575 25 C 10.323008 9.370871 8.380896 2.445983 5.401903 26 C 11.314974 10.536243 9.466824 3.729233 4.841891 27 C 12.636240 11.760930 10.736567 4.874188 3.516085 28 C 13.053041 11.951137 11.042752 5.079250 2.596646 29 C 12.209900 10.942751 10.133021 4.231353 3.518326 30 C 10.839866 9.619661 8.780529 2.843529 4.842760 31 C 14.458886 13.304743 12.427116 6.480445 1.163780 32 H 2.156238 2.102615 3.135891 9.013549 16.504611 33 H 2.152541 3.245287 2.138273 6.592902 14.026237 34 H 4.372046 4.263077 3.727353 5.829729 13.219339 35 H 6.820460 5.663049 6.104767 7.853056 14.455887 36 H 6.326250 4.811065 4.210898 2.560390 9.753791 37 H 9.199849 8.902950 7.668831 3.347635 7.725249 38 H 11.157023 10.593212 9.439582 4.087042 5.639685 39 H 13.427854 12.662158 11.590414 5.836326 3.498246 40 H 12.711000 11.289346 10.585288 4.868419 3.501321 41 H 10.255538 8.880404 8.146468 2.482565 5.659264 42 H 4.218624 2.508075 2.056777 4.781734 12.002242 43 H 3.991026 3.242044 2.081415 4.534427 11.811179 11 12 13 14 15 11 C 0.000000 12 C 2.097352 0.000000 13 C 3.486249 2.533894 0.000000 14 C 4.368802 3.300551 1.559175 0.000000 15 C 4.253873 3.831667 2.579271 1.572885 0.000000 16 C 4.426406 4.041536 3.615907 2.579710 1.401522 17 C 4.943313 5.053274 4.761820 3.852990 2.405042 18 C 5.342515 5.808806 5.145295 4.385664 2.812815 19 C 5.165521 5.636751 4.464357 3.873244 2.429306 20 C 4.618723 4.717267 3.186336 2.597858 1.398664 21 C 5.724452 4.674133 2.501992 1.484946 2.454838 22 C 6.872565 5.536132 3.566141 2.581371 3.654625 23 C 8.859664 7.188551 5.635169 4.761874 5.902168 24 C 9.065648 7.620551 5.681962 4.817335 5.814639 25 C 10.430899 9.047183 7.002764 6.188815 7.092167 26 C 11.536894 10.013620 8.126173 7.328412 8.305149 27 C 12.805512 11.338558 9.363665 8.590356 9.503876 28 C 13.078479 11.785708 9.625256 8.875650 9.659010 29 C 12.119914 10.983133 8.702901 7.966330 8.643410 30 C 10.775318 9.612059 7.359638 6.590314 7.310497 31 C 14.454184 13.195570 11.000031 10.272763 11.015355 32 H 1.081413 3.140655 4.474177 5.328052 5.010845 33 H 3.156724 1.079714 2.864305 3.405975 4.218543 34 H 4.563575 3.811618 3.851428 2.806167 2.181084 35 H 6.131921 6.767205 6.218801 5.470260 3.897631 36 H 6.011369 5.288135 2.910285 2.196499 2.686220 37 H 9.681581 7.903142 6.546851 5.709544 6.866505 38 H 11.505629 9.845956 8.171185 7.376229 8.442966 39 H 13.668033 12.118673 10.243220 9.477304 10.434430 40 H 12.512803 11.525309 9.154078 8.457660 9.012694 41 H 10.079315 9.077801 6.727828 5.979888 6.576352 42 H 3.757533 3.344248 1.087170 2.182845 2.840080 43 H 4.117692 2.779005 1.092321 2.161169 3.509870 16 17 18 19 20 16 C 0.000000 17 C 1.390186 0.000000 18 C 2.440466 1.399200 0.000000 19 C 2.797586 2.391376 1.385067 0.000000 20 C 2.399592 2.730561 2.382676 1.369640 0.000000 21 C 3.576864 4.713139 5.020251 4.300941 3.022196 22 C 4.540837 5.715625 6.140958 5.528517 4.325214 23 C 6.508734 7.707390 8.309422 7.854593 6.713445 24 C 6.610829 7.702055 8.074840 7.454215 6.352951 25 C 7.919713 8.922625 9.175709 8.493463 7.468612 26 C 9.043869 10.082748 10.429037 9.816021 8.783248 27 C 10.272792 11.249487 11.505349 10.847981 9.870693 28 C 10.514647 11.390900 11.476769 10.725619 9.828558 29 C 9.570872 10.383482 10.355303 9.533457 8.677540 30 C 8.242517 9.111866 9.151576 8.348435 7.424751 31 C 11.877201 12.705914 12.730703 11.959727 11.114570 32 H 5.087089 5.351071 5.606559 5.500283 5.184928 33 H 4.362482 5.516222 6.418577 6.296800 5.293031 34 H 1.082559 2.132723 3.405267 3.878763 3.400602 35 H 3.405923 2.144674 1.089080 2.178977 3.387598 36 H 3.964233 4.880779 4.878850 3.926236 2.709433 37 H 7.370881 8.576278 9.255830 8.869847 7.743036 38 H 9.085825 10.192151 10.675701 10.151529 9.077549 39 H 11.152207 12.152943 12.469216 11.854418 10.866300 40 H 9.985417 10.701222 10.533497 9.647673 8.881755 41 H 7.579438 8.380887 8.307465 7.431469 6.546275 42 H 4.074911 5.032388 5.118729 4.192736 2.940494 43 H 4.482656 5.720831 6.186468 5.511022 4.196106 21 22 23 24 25 21 C 0.000000 22 C 1.383854 0.000000 23 C 3.810664 2.441813 0.000000 24 C 3.543649 2.237414 1.405690 0.000000 25 C 4.823913 3.621773 2.560652 1.475885 0.000000 26 C 6.047112 4.751614 3.027772 2.515498 1.405307 27 C 7.247885 6.011629 4.415773 3.788087 2.428558 28 C 7.444113 6.358719 5.234134 4.280957 2.805258 29 C 6.494463 5.570488 4.984749 3.769474 2.428636 30 C 5.125417 4.183188 3.807448 2.488285 1.405961 31 C 8.826778 7.775679 6.641544 5.713804 4.238124 32 H 6.658196 7.859024 9.903702 10.065935 11.412221 33 H 4.676769 5.290735 6.628972 7.234125 8.681126 34 H 3.899968 4.641139 6.315255 6.645293 8.018636 35 H 6.055820 7.137514 9.256908 8.989807 10.030757 36 H 1.084012 2.088853 4.474897 3.881175 4.940363 37 H 4.857239 3.504361 1.080701 2.238420 2.945238 38 H 6.231235 4.867186 2.720369 2.752458 2.169676 39 H 8.182618 6.899801 5.067659 4.662870 3.411185 40 H 6.973260 6.210182 5.929838 4.636719 3.411771 41 H 4.495941 3.794631 4.083835 2.679366 2.152532 42 H 2.707208 3.894410 6.111103 5.916746 7.111520 43 H 2.761428 3.462692 5.198555 5.366830 6.681705 26 27 28 29 30 26 C 0.000000 27 C 1.388785 0.000000 28 C 2.417217 1.405065 0.000000 29 C 2.796879 2.433380 1.405719 0.000000 30 C 2.422196 2.796588 2.416959 1.387974 0.000000 31 C 3.726690 2.457564 1.432866 2.459357 3.727143 32 H 12.548992 13.801751 14.027365 13.025968 11.695275 33 H 9.534113 10.887135 11.450059 10.757434 9.387269 34 H 9.028608 10.312661 10.694477 9.863491 8.515142 35 H 11.280289 12.311787 12.230818 11.092826 9.942764 36 H 6.273091 7.347541 7.337882 6.240125 4.937756 37 H 2.890341 4.226963 5.280485 5.317257 4.326307 38 H 1.084014 2.131173 3.391394 3.880765 3.412673 39 H 2.149499 1.084024 2.161038 3.415387 3.880603 40 H 3.881056 3.415204 2.161393 1.084187 2.149379 41 H 3.401211 3.879780 3.401362 2.146778 1.083233 42 H 8.321155 9.472497 9.582383 8.557112 7.268106 43 H 7.698172 8.949074 9.306644 8.490561 7.163419 31 32 33 34 35 31 C 0.000000 32 H 15.389431 0.000000 33 H 12.870601 4.171372 0.000000 34 H 12.083957 5.295173 3.910959 0.000000 35 H 13.442122 6.251017 7.400723 4.271269 0.000000 36 H 8.658032 6.852301 5.459384 4.524341 5.861369 37 H 6.615291 10.740573 7.238629 7.070250 10.188955 38 H 4.586823 12.546469 9.263450 8.942102 11.554728 39 H 2.679385 14.682874 11.601666 11.124216 13.277009 40 H 2.681494 13.369641 11.386369 10.378109 11.213725 41 H 4.603273 10.954368 8.964393 7.965503 9.084911 42 H 10.907592 4.601075 3.844246 4.544903 6.154254 43 H 10.683211 5.144605 2.778766 4.540935 7.267855 36 37 38 39 40 36 H 0.000000 37 H 5.552805 0.000000 38 H 6.629298 2.217155 0.000000 39 H 8.348449 4.667298 2.452575 0.000000 40 H 6.561507 6.342180 4.964909 4.310450 0.000000 41 H 4.129194 4.812351 4.307351 4.963802 2.478298 42 H 2.691743 7.085232 8.496670 10.405672 8.891757 43 H 3.311735 6.029948 7.665113 9.772011 9.019381 41 42 43 41 H 0.000000 42 H 6.529229 0.000000 43 H 6.651905 1.781650 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098505 0.0578054 0.0546352 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5326874019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.001740 -0.000944 0.000508 Rot= 1.000000 0.000016 -0.000005 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2162 1866. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3014 858. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780961 A.U. after 8 cycles NFock= 8 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 -0.000009245 0.000000084 0.000001825 2 9 -0.000001024 0.000000468 -0.000000545 3 9 0.000000400 -0.000003287 0.000002260 4 8 0.000003950 -0.000006017 -0.000001581 5 1 -0.000004206 0.000001007 0.000001692 6 7 0.000017990 -0.000001125 0.000001031 7 7 0.000004658 -0.000000582 -0.000001372 8 7 0.000006469 -0.000001660 -0.000001688 9 7 -0.000001304 -0.000002304 -0.000000163 10 7 -0.000000101 -0.000000807 -0.000002284 11 6 -0.000015771 0.000003699 -0.000001281 12 6 -0.000016954 0.000000603 -0.000002285 13 6 0.000000173 -0.000001507 0.000005134 14 6 -0.000013760 0.000013560 -0.000005313 15 6 0.000009956 -0.000010150 0.000006735 16 6 0.000000544 0.000002648 -0.000001217 17 6 -0.000001052 0.000006815 0.000000548 18 6 -0.000001017 -0.000005863 -0.000000452 19 6 -0.000000512 0.000003278 0.000001597 20 6 0.000000762 0.000001227 -0.000002125 21 6 0.000004142 -0.000005093 -0.000001437 22 6 0.000008247 0.000003355 0.000000497 23 6 0.000008449 -0.000003409 -0.000005562 24 6 -0.000005626 0.000004722 0.000005615 25 6 0.000000570 0.000001408 -0.000001711 26 6 0.000001072 -0.000000459 -0.000001768 27 6 -0.000000248 0.000003324 0.000001266 28 6 0.000000118 -0.000002978 -0.000003239 29 6 0.000000533 -0.000000536 0.000001719 30 6 0.000001849 -0.000002634 -0.000001234 31 6 0.000003922 0.000000565 0.000006189 32 1 0.000000233 -0.000000808 -0.000001163 33 1 -0.000001917 -0.000000218 0.000000109 34 1 -0.000001833 0.000000258 -0.000000313 35 1 -0.000000697 0.000001355 -0.000000342 36 1 -0.000002381 0.000002147 -0.000000245 37 1 -0.000000119 -0.000001126 0.000000316 38 1 0.000000276 -0.000001023 -0.000000219 39 1 0.000000433 -0.000000858 0.000000591 40 1 0.000001016 -0.000000022 0.000000670 41 1 0.000000805 0.000000319 -0.000000036 42 1 -0.000000453 0.000001544 -0.000001149 43 1 0.000001652 0.000000078 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017990 RMS 0.000004323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011619 RMS 0.000002091 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= -5.98D-09 DEPred=-8.89D-09 R= 6.73D-01 Trust test= 6.73D-01 RLast= 4.25D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00237 0.00472 0.00902 0.01095 Eigenvalues --- 0.01212 0.01469 0.01494 0.01621 0.01733 Eigenvalues --- 0.01749 0.01762 0.01948 0.02015 0.02018 Eigenvalues --- 0.02027 0.02083 0.02088 0.02102 0.02127 Eigenvalues --- 0.02129 0.02149 0.02159 0.02165 0.02213 Eigenvalues --- 0.02245 0.02312 0.02344 0.02417 0.02448 Eigenvalues --- 0.02466 0.03455 0.04349 0.04416 0.04925 Eigenvalues --- 0.05506 0.06422 0.06703 0.07347 0.07937 Eigenvalues --- 0.08053 0.08195 0.09530 0.12506 0.13056 Eigenvalues --- 0.15633 0.15801 0.15912 0.15983 0.15999 Eigenvalues --- 0.16003 0.16007 0.16008 0.16042 0.16100 Eigenvalues --- 0.16475 0.17806 0.20423 0.21275 0.22035 Eigenvalues --- 0.22851 0.22986 0.23217 0.23687 0.23827 Eigenvalues --- 0.23886 0.24066 0.24323 0.24860 0.24950 Eigenvalues --- 0.25034 0.25074 0.25345 0.25783 0.25904 Eigenvalues --- 0.26619 0.28363 0.31277 0.32835 0.33456 Eigenvalues --- 0.34427 0.34672 0.35012 0.35105 0.35296 Eigenvalues --- 0.35376 0.35397 0.35517 0.35566 0.35715 Eigenvalues --- 0.35909 0.35941 0.36324 0.37212 0.38801 Eigenvalues --- 0.39106 0.39932 0.40855 0.41258 0.41909 Eigenvalues --- 0.42580 0.43727 0.44471 0.44773 0.45250 Eigenvalues --- 0.45328 0.45871 0.46101 0.46395 0.47996 Eigenvalues --- 0.48308 0.50004 0.50648 0.50670 0.51254 Eigenvalues --- 0.52472 0.53482 0.54293 0.54884 0.55442 Eigenvalues --- 0.58850 0.64333 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.57931944D-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: 1.05629 -0.05629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012189 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 3.38261 0.00000 0.00000 0.00000 0.00001 3.38262 R2 3.20799 -0.00000 0.00000 -0.00001 -0.00001 3.20798 R3 2.56190 0.00000 -0.00000 0.00000 0.00000 2.56191 R4 2.61152 -0.00000 0.00000 0.00001 0.00002 2.61154 R5 1.83142 0.00000 -0.00000 0.00000 -0.00000 1.83142 R6 2.68263 0.00001 -0.00000 0.00001 0.00001 2.68264 R7 2.57948 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50202 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73903 0.00000 -0.00000 0.00000 0.00000 2.73903 R13 2.54273 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54096 0.00000 0.00000 -0.00000 -0.00000 2.54096 R15 2.19923 -0.00000 0.00000 -0.00000 -0.00000 2.19923 R16 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R17 2.04036 0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.94641 0.00000 -0.00000 0.00000 0.00000 2.94642 R19 2.05445 0.00000 -0.00000 0.00000 0.00000 2.05445 R20 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R21 2.97232 -0.00001 0.00000 -0.00003 -0.00003 2.97229 R22 2.80614 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 -0.00000 -0.00000 -0.00000 2.64849 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62707 0.00000 -0.00000 0.00000 0.00000 2.62707 R26 2.04574 0.00000 -0.00000 -0.00000 -0.00000 2.04574 R27 2.64410 -0.00000 0.00000 -0.00001 -0.00000 2.64410 R28 2.61740 0.00000 -0.00000 0.00001 0.00001 2.61741 R29 2.05806 0.00000 -0.00000 0.00000 0.00000 2.05806 R30 2.58824 0.00000 -0.00000 0.00000 -0.00000 2.58824 R31 2.61511 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R32 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R33 2.65637 0.00000 -0.00000 0.00001 0.00001 2.65638 R34 2.04223 0.00000 -0.00000 0.00000 0.00000 2.04223 R35 2.78902 -0.00000 0.00000 -0.00000 -0.00000 2.78902 R36 2.65565 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70772 0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 -0.00000 0.00000 0.00000 1.55048 A2 1.90737 -0.00000 0.00000 -0.00001 -0.00001 1.90736 A3 1.78910 -0.00000 0.00000 0.00000 0.00000 1.78910 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 0.00000 -0.00000 0.00000 -0.00000 1.91136 A6 2.11229 -0.00000 -0.00000 -0.00000 -0.00000 2.11229 A7 2.25923 -0.00000 0.00000 0.00000 0.00000 2.25923 A8 1.96432 0.00000 0.00000 0.00000 0.00001 1.96432 A9 2.01135 0.00000 -0.00000 -0.00000 -0.00000 2.01134 A10 2.15030 -0.00000 0.00000 -0.00000 -0.00000 2.15029 A11 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21402 0.00000 0.00000 0.00001 0.00001 2.21403 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87618 -0.00000 -0.00000 -0.00001 -0.00001 1.87617 A17 1.90487 0.00000 0.00000 0.00001 0.00001 1.90488 A18 1.91746 -0.00000 0.00000 -0.00001 -0.00001 1.91745 A19 1.88307 0.00000 -0.00000 0.00001 0.00001 1.88307 A20 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A21 1.83127 0.00000 -0.00000 -0.00000 -0.00001 1.83126 A22 1.95153 0.00000 -0.00000 0.00001 0.00001 1.95154 A23 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A24 1.93511 -0.00000 0.00000 -0.00001 -0.00001 1.93511 A25 1.92910 -0.00000 0.00000 -0.00002 -0.00002 1.92908 A26 1.86335 0.00000 -0.00000 0.00003 0.00002 1.86337 A27 2.09760 0.00001 -0.00000 0.00002 0.00002 2.09762 A28 2.12584 -0.00001 0.00000 -0.00001 -0.00001 2.12583 A29 2.05861 -0.00000 0.00000 -0.00001 -0.00001 2.05860 A30 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A31 2.13433 0.00000 -0.00000 -0.00000 -0.00001 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00001 2.07115 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13050 0.00000 -0.00000 0.00000 0.00000 2.13050 A36 2.06618 0.00000 0.00000 0.00001 0.00001 2.06618 A37 2.06879 -0.00000 -0.00000 -0.00000 -0.00001 2.06879 A38 2.14688 0.00000 0.00000 -0.00000 0.00000 2.14688 A39 2.09007 -0.00000 0.00000 -0.00002 -0.00002 2.09006 A40 2.05067 -0.00001 -0.00000 -0.00002 -0.00002 2.05065 A41 2.09040 0.00000 -0.00000 0.00000 0.00000 2.09040 A42 2.14137 0.00000 -0.00000 0.00002 0.00002 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03608 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 A45 2.00905 -0.00000 0.00000 0.00000 0.00000 2.00905 A46 1.96105 -0.00000 -0.00000 -0.00000 -0.00001 1.96105 A47 2.19321 -0.00000 0.00000 -0.00000 0.00000 2.19321 A48 2.12791 0.00000 0.00000 0.00001 0.00001 2.12792 A49 1.95204 0.00000 0.00000 0.00000 0.00000 1.95204 A50 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 1.99684 -0.00000 -0.00000 -0.00000 -0.00000 1.99684 A53 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A54 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 A55 2.12261 -0.00000 0.00000 -0.00000 0.00000 2.12262 A56 2.08373 0.00000 -0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 0.00000 -0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 0.00000 -0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 0.00000 2.09585 A67 2.09087 0.00000 -0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A71 2.07940 0.00000 -0.00000 0.00000 0.00000 2.07941 A72 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09643 A73 3.14137 0.00000 -0.00000 0.00001 0.00001 3.14138 A74 3.14149 -0.00000 0.00000 -0.00003 -0.00003 3.14146 D1 -0.00621 -0.00000 0.00000 -0.00005 -0.00005 -0.00626 D2 3.08763 -0.00000 0.00000 -0.00003 -0.00003 3.08760 D3 0.00080 0.00000 0.00000 0.00005 0.00005 0.00085 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-0.00002 -0.00001 -3.12966 D41 1.99667 0.00000 0.00000 -0.00004 -0.00003 1.99664 D42 -1.09262 0.00000 0.00000 -0.00002 -0.00002 -1.09264 D43 -2.18421 -0.00000 0.00001 -0.00005 -0.00005 -2.18426 D44 1.00968 -0.00000 0.00001 -0.00004 -0.00004 1.00965 D45 0.12327 -0.00000 0.00000 0.00007 0.00008 0.12335 D46 -3.01634 -0.00000 0.00001 0.00005 0.00005 -3.01629 D47 -1.91207 -0.00000 0.00000 0.00009 0.00009 -1.91198 D48 1.23149 -0.00000 0.00000 0.00007 0.00007 1.23157 D49 2.26496 0.00000 0.00000 0.00010 0.00010 2.26506 D50 -0.87466 0.00000 0.00000 0.00008 0.00008 -0.87458 D51 -3.11088 -0.00000 0.00000 0.00001 0.00001 -3.11087 D52 -0.02499 0.00000 0.00000 0.00002 0.00003 -0.02496 D53 -0.01960 -0.00000 0.00000 -0.00001 -0.00000 -0.01961 D54 3.06629 0.00000 0.00000 0.00001 0.00002 3.06631 D55 0.05222 -0.00000 -0.00000 -0.00001 -0.00001 0.05222 D56 -3.13100 0.00000 -0.00000 -0.00001 -0.00002 -3.13101 D57 -3.03819 -0.00000 -0.00000 0.00000 0.00000 -3.03819 D58 0.06177 0.00000 -0.00000 -0.00000 -0.00001 0.06177 D59 -3.13914 -0.00000 0.00000 -0.00000 0.00000 -3.13914 D60 -0.04982 -0.00000 -0.00000 0.00001 0.00001 -0.04981 D61 0.05612 -0.00000 0.00000 -0.00002 -0.00002 0.05610 D62 -3.13775 -0.00000 -0.00000 -0.00000 -0.00001 -3.13776 D63 -3.11611 0.00000 -0.00000 0.00000 0.00000 -3.11611 D64 0.07935 0.00000 -0.00000 -0.00001 -0.00001 0.07934 D65 0.07847 -0.00000 0.00000 -0.00001 -0.00001 0.07846 D66 -3.00925 -0.00000 0.00000 -0.00003 -0.00003 -3.00928 D67 -0.03634 0.00000 -0.00000 0.00000 -0.00000 -0.03634 D68 3.04881 0.00000 -0.00000 0.00002 0.00001 3.04883 D69 3.06565 0.00000 0.00000 -0.00000 -0.00000 3.06565 D70 -0.03341 -0.00000 0.00000 0.00001 0.00001 -0.03340 D71 0.06696 -0.00000 0.00001 -0.00008 -0.00007 0.06690 D72 -3.12666 -0.00000 0.00001 -0.00005 -0.00004 -3.12670 D73 -3.07658 -0.00000 0.00001 -0.00005 -0.00004 -3.07662 D74 0.01299 -0.00000 0.00001 -0.00003 -0.00002 0.01297 D75 0.00483 -0.00000 -0.00000 -0.00004 -0.00004 0.00478 D76 3.13738 -0.00000 0.00000 -0.00002 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0.00001 -0.00338 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D105 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-4.045864D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178140 5.330296 7.730183 2 9 0 -0.353337 7.443864 1.380955 3 9 0 2.909805 10.176664 4.807692 4 8 0 2.681069 5.921976 5.015118 5 1 0 1.732135 5.729057 4.975759 6 7 0 5.249952 6.054580 1.654063 7 7 0 4.961073 8.133660 2.521006 8 7 0 4.759990 7.181819 3.476830 9 7 0 1.859755 7.716607 8.755516 10 7 0 -0.060884 9.160836 15.994276 11 6 0 5.250699 7.404879 1.454238 12 6 0 4.933959 5.954590 2.935870 13 6 0 4.386435 7.547787 4.828638 14 6 0 2.870371 7.325210 5.116801 15 6 0 1.982248 8.111194 4.083658 16 6 0 1.172985 7.414124 3.176217 17 6 0 0.426491 8.133114 2.249708 18 6 0 0.412163 9.532129 2.232249 19 6 0 1.241794 10.210089 3.110033 20 6 0 2.015905 9.506587 3.994199 21 6 0 2.515607 7.838503 6.464297 22 6 0 2.177475 7.115154 7.594553 23 6 0 1.755334 5.489074 9.366591 24 6 0 1.630112 6.836778 9.746050 25 6 0 1.269155 7.314887 11.094885 26 6 0 1.078360 6.424741 12.165457 27 6 0 0.736366 6.894778 13.426739 28 6 0 0.579335 8.274822 13.638926 29 6 0 0.769635 9.174134 12.575409 30 6 0 1.111069 8.693883 11.318725 31 6 0 0.226121 8.763872 14.938610 32 1 0 5.476426 7.862274 0.500670 33 1 0 4.820777 5.044611 3.505878 34 1 0 1.146614 6.332582 3.137421 35 1 0 -0.286375 10.036944 1.566439 36 1 0 2.516596 8.915154 6.590410 37 1 0 1.610807 4.610617 9.979241 38 1 0 1.198586 5.356469 12.026076 39 1 0 0.591700 6.201186 14.247171 40 1 0 0.648839 10.238990 12.739576 41 1 0 1.258307 9.382219 10.495372 42 1 0 4.638194 8.596614 4.964725 43 1 0 4.955212 6.938653 5.534764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154596 0.000000 3 F 5.706450 5.464322 0.000000 4 O 2.823934 4.973017 4.265878 0.000000 5 H 2.818649 4.495817 4.603950 0.969145 0.000000 6 N 6.846886 5.779407 5.693262 4.232426 4.849192 7 N 6.537515 5.478913 3.689240 4.038634 4.715291 8 N 5.308964 5.532402 3.763439 2.876708 3.677663 9 N 2.616708 7.704305 4.768627 4.229165 4.272377 10 N 9.379845 14.716748 11.618803 11.770745 11.679030 11 C 7.289171 5.604651 4.940468 4.634854 5.252598 12 C 5.565045 5.708870 5.042502 3.065918 3.803116 13 C 4.267646 5.861976 3.015272 2.363538 3.220983 14 C 3.359856 4.935881 2.868431 1.419592 1.965496 15 C 4.590089 3.633853 2.377131 2.479646 2.555969 16 C 5.107963 2.356588 3.648271 2.807558 2.527934 17 C 6.399975 1.355703 4.109285 4.197588 3.862066 18 C 7.141524 2.381500 3.645072 5.091709 4.871605 19 C 6.784904 3.631275 2.380215 4.908032 4.878629 20 C 5.605828 4.086218 1.381966 3.786048 3.913274 21 C 2.829745 5.850380 2.892530 2.408438 2.698024 22 C 1.790004 6.717281 4.204253 2.886307 2.996277 23 C 1.697588 8.487525 6.640020 4.469866 4.397446 24 C 2.575566 8.618436 6.097527 4.931845 4.898278 25 C 4.010744 9.849342 7.100021 6.395097 6.338210 26 C 4.698827 10.926749 8.459777 7.344984 7.252803 27 C 6.080876 12.107430 9.475367 8.688128 8.588918 28 C 6.792618 12.321454 9.329459 9.182769 9.102765 29 C 6.343121 11.382912 8.119288 8.449149 8.399383 30 C 5.032891 10.122564 6.915753 7.062848 7.029162 31 C 8.219564 13.634082 10.575143 10.610317 10.523145 32 H 8.339992 5.910678 5.522171 5.653231 6.212628 33 H 4.990982 6.086310 5.628899 2.761508 3.488370 34 H 4.812701 2.563195 4.547044 2.459450 2.021526 35 H 8.137451 2.600568 4.554207 6.134499 5.852840 36 H 3.776883 6.126960 2.219033 3.386401 3.657005 37 H 2.428593 9.263675 7.707996 5.244773 5.128397 38 H 4.406235 10.958297 8.846899 7.188260 7.080287 39 H 6.763606 12.960588 10.501514 9.469647 9.353212 40 H 7.178304 11.740330 8.248069 9.079307 9.043775 41 H 4.991036 9.456596 5.975642 6.635564 6.635979 42 H 4.936442 6.252009 2.347029 3.314599 4.082668 43 H 3.888291 6.759443 3.898338 2.544679 3.487668 6 7 8 9 10 6 N 0.000000 7 N 2.271038 0.000000 8 N 2.198456 1.363832 0.000000 9 N 8.042786 6.975760 6.046642 0.000000 10 N 15.604343 14.415414 13.558901 7.627208 0.000000 11 C 1.365005 1.324009 2.093187 8.056323 15.579121 12 C 1.323963 2.218377 1.352403 6.813495 14.344004 13 C 3.612928 2.449208 1.449434 4.672578 12.126502 14 C 4.389471 3.429691 2.506137 3.796680 11.414081 15 C 4.561851 3.363895 2.991292 4.690092 12.130085 16 C 4.559273 3.911093 3.607068 5.629541 12.995233 17 C 5.285913 4.542691 4.603260 6.674823 13.791552 18 C 5.985971 4.767775 5.096719 6.924208 13.775160 19 C 5.954279 4.300180 4.656465 6.202484 12.992368 20 C 5.277466 3.567806 3.633486 5.089062 12.183368 21 C 5.813550 4.649405 3.793869 2.386354 9.960290 22 C 6.771584 5.875939 4.861015 1.345558 8.930308 23 C 8.486179 8.008285 6.825146 2.312190 7.791451 24 C 8.899176 8.060922 7.015576 1.344617 6.877575 25 C 10.322995 9.370808 8.380835 2.445983 5.401904 26 C 11.314972 10.536190 9.466773 3.729235 4.841895 27 C 12.636229 11.760867 10.736509 4.874190 3.516088 28 C 13.053011 11.951055 11.042678 5.079250 2.596647 29 C 12.209859 10.942658 10.132936 4.231351 3.518322 30 C 10.839832 9.619576 8.780448 2.843525 4.842758 31 C 14.458849 13.304654 12.427037 6.480445 1.163780 32 H 2.156239 2.102616 3.135893 9.013546 16.504541 33 H 2.152545 3.245286 2.138270 6.592868 14.026190 34 H 4.372073 4.263092 3.727317 5.829845 13.219523 35 H 6.820397 5.662985 6.104681 7.853195 14.456171 36 H 6.326266 4.811055 4.210896 2.560398 9.753792 37 H 9.199837 8.902887 7.668754 3.347634 7.725263 38 H 11.157041 10.593180 9.439550 4.087048 5.639688 39 H 13.427850 12.662102 11.590363 5.836329 3.498253 40 H 12.710945 11.289241 10.585193 4.868415 3.501313 41 H 10.255493 8.880309 8.146378 2.482559 5.659260 42 H 4.218609 2.508055 2.056771 4.781656 12.002112 43 H 3.991027 3.242039 2.081426 4.534347 11.811042 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533896 0.000000 14 C 4.368831 3.300524 1.559176 0.000000 15 C 4.253881 3.831574 2.579252 1.572870 0.000000 16 C 4.426404 4.041402 3.615885 2.579708 1.401521 17 C 4.943287 5.053123 4.761790 3.852984 2.405043 18 C 5.342464 5.808658 5.145259 4.385650 2.812817 19 C 5.165480 5.636638 4.464328 3.873231 2.429317 20 C 4.618709 4.717180 3.186314 2.597837 1.398662 21 C 5.724461 4.674115 2.501978 1.484948 2.454847 22 C 6.872563 5.536104 3.566085 2.581372 3.654668 23 C 8.859640 7.188500 5.635070 4.761871 5.902235 24 C 9.065624 7.620513 5.681883 4.817339 5.814707 25 C 10.430861 9.047139 7.002680 6.188819 7.092243 26 C 11.536867 10.013589 8.126100 7.328417 8.305216 27 C 12.805475 11.338522 9.363587 8.590361 9.503949 28 C 13.078421 11.785655 9.625164 8.875654 9.659094 29 C 12.119845 10.983068 8.702799 7.966332 8.643501 30 C 10.775257 9.611996 7.359537 6.590316 7.310586 31 C 14.454118 13.195514 10.999937 10.272767 11.015442 32 H 1.081413 3.140657 4.474180 5.328098 5.010893 33 H 3.156728 1.079714 2.864304 3.405919 4.218414 34 H 4.563600 3.811494 3.851413 2.806171 2.181080 35 H 6.131847 6.767041 6.218762 5.470249 3.897634 36 H 6.011366 5.288123 2.910297 2.196498 2.686203 37 H 9.681550 7.903081 6.546739 5.709539 6.866579 38 H 11.505623 9.845944 8.171130 7.376237 8.443023 39 H 13.668002 12.118645 10.243150 9.477311 10.434498 40 H 12.512720 11.525233 9.153969 8.457660 9.012791 41 H 10.079245 9.077727 6.727719 5.979888 6.576448 42 H 3.757514 3.344252 1.087170 2.182841 2.840064 43 H 4.117691 2.779044 1.092322 2.161176 3.509855 16 17 18 19 20 16 C 0.000000 17 C 1.390187 0.000000 18 C 2.440465 1.399197 0.000000 19 C 2.797595 2.391382 1.385072 0.000000 20 C 2.399585 2.730552 2.382669 1.369640 0.000000 21 C 3.576898 4.713169 5.020267 4.300943 3.022183 22 C 4.540934 5.715729 6.141043 5.528566 4.325229 23 C 6.508892 7.707580 8.309587 7.854695 6.713487 24 C 6.610976 7.702229 8.074994 7.454310 6.352992 25 C 7.919874 8.922821 9.175888 8.493574 7.468663 26 C 9.044018 10.082933 10.429204 9.816123 8.783292 27 C 10.272953 11.249690 11.505535 10.848095 9.870743 28 C 10.514823 11.391126 11.476980 10.725750 9.828619 29 C 9.571057 10.383717 10.355526 9.533597 8.677608 30 C 8.242697 9.112089 9.151785 8.348568 7.424816 31 C 11.877385 12.706150 12.730925 11.959865 11.114634 32 H 5.087140 5.351106 5.606562 5.500284 5.184951 33 H 4.362300 5.516028 6.418398 6.296665 5.292919 34 H 1.082558 2.132727 3.405268 3.878772 3.400594 35 H 3.405921 2.144668 1.089080 2.178982 3.387593 36 H 3.964227 4.880761 4.878819 3.926195 2.709391 37 H 7.371057 8.576496 9.256021 8.869965 7.743085 38 H 9.085956 10.192314 10.675844 10.151616 9.077584 39 H 11.152360 12.153138 12.469393 11.854525 10.866346 40 H 9.985611 10.701471 10.533736 9.647825 8.881830 41 H 7.579624 8.381119 8.307685 7.431613 6.546348 42 H 4.074888 5.032354 5.118687 4.192698 2.940471 43 H 4.482640 5.720808 6.186439 5.510997 4.196088 21 22 23 24 25 21 C 0.000000 22 C 1.383852 0.000000 23 C 3.810662 2.441814 0.000000 24 C 3.543651 2.237418 1.405694 0.000000 25 C 4.823915 3.621776 2.560657 1.475884 0.000000 26 C 6.047117 4.751619 3.027775 2.515499 1.405307 27 C 7.247890 6.011634 4.415779 3.788088 2.428559 28 C 7.444114 6.358721 5.234140 4.280957 2.805258 29 C 6.494461 5.570488 4.984756 3.769473 2.428636 30 C 5.125414 4.183188 3.807454 2.488283 1.405961 31 C 8.826780 7.775681 6.641551 5.713804 4.238125 32 H 6.658217 7.859036 9.903694 10.065924 11.412193 33 H 4.676738 5.290695 6.628909 7.234083 8.681082 34 H 3.900005 4.641241 6.315426 6.645446 8.018801 35 H 6.055845 7.137617 9.257109 8.989996 10.030979 36 H 1.084013 2.088853 4.474899 3.881181 4.940370 37 H 4.857236 3.504362 1.080701 2.238424 2.945244 38 H 6.231246 4.867195 2.720370 2.752462 2.169677 39 H 8.182625 6.899807 5.067663 4.662871 3.411185 40 H 6.973255 6.210180 5.929845 4.636717 3.411771 41 H 4.495935 3.794628 4.083841 2.679364 2.152532 42 H 2.707180 3.894337 6.110983 5.916642 7.111407 43 H 2.761418 3.462615 5.198403 5.366712 6.681580 26 27 28 29 30 26 C 0.000000 27 C 1.388786 0.000000 28 C 2.417217 1.405064 0.000000 29 C 2.796879 2.433379 1.405719 0.000000 30 C 2.422196 2.796588 2.416959 1.387975 0.000000 31 C 3.726691 2.457563 1.432867 2.459358 3.727144 32 H 12.548973 13.801720 14.027312 13.025904 11.695222 33 H 9.534083 10.887102 11.450011 10.757374 9.387209 34 H 9.028764 10.312828 10.694658 9.863678 8.515323 35 H 11.280500 12.312023 12.231087 11.093107 9.943024 36 H 6.273103 7.347552 7.337887 6.240125 4.937755 37 H 2.890343 4.226970 5.280495 5.317268 4.326317 38 H 1.084014 2.131172 3.391392 3.880764 3.412673 39 H 2.149500 1.084023 2.161037 3.415387 3.880603 40 H 3.881056 3.415202 2.161392 1.084187 2.149379 41 H 3.401211 3.879780 3.401362 2.146778 1.083233 42 H 8.321057 9.472391 9.582258 8.556974 7.267970 43 H 7.698062 8.948958 9.306508 8.490413 7.163272 31 32 33 34 35 31 C 0.000000 32 H 15.389369 0.000000 33 H 12.870552 4.171376 0.000000 34 H 12.084144 5.295252 3.910768 0.000000 35 H 13.442408 6.250994 7.400528 4.271269 0.000000 36 H 8.658037 6.852305 5.459367 4.524341 5.861344 37 H 6.615302 10.740558 7.238556 7.070441 10.189189 38 H 4.586822 12.546472 9.263438 8.942241 11.554910 39 H 2.679383 14.682848 11.601643 11.124376 13.277237 40 H 2.681495 13.369562 11.386299 10.378303 11.214029 41 H 4.603273 10.954306 8.964321 7.965688 9.085183 42 H 10.907463 4.601051 3.844255 4.544888 6.154208 43 H 10.683072 5.144594 2.778821 4.540925 7.267823 36 37 38 39 40 36 H 0.000000 37 H 5.552807 0.000000 38 H 6.629317 2.217150 0.000000 39 H 8.348463 4.667302 2.452574 0.000000 40 H 6.561501 6.342193 4.964908 4.310449 0.000000 41 H 4.129185 4.812362 4.307352 4.963802 2.478298 42 H 2.691746 7.085098 8.496595 10.405575 8.891607 43 H 3.311765 6.029774 7.665029 9.771905 9.019223 41 42 43 41 H 0.000000 42 H 6.529079 0.000000 43 H 6.651747 1.781651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098554 0.0578047 0.0546349 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5323762278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000041 -0.000025 0.000005 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2495 1716. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2691 595. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780961 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 -0.000004049 0.000000085 0.000001170 2 9 -0.000000885 0.000000755 -0.000000021 3 9 -0.000002130 -0.000002010 -0.000000281 4 8 0.000002760 -0.000004175 -0.000001096 5 1 -0.000004937 0.000000312 0.000000286 6 7 -0.000002488 -0.000001899 -0.000004235 7 7 0.000006289 0.000000330 0.000000207 8 7 -0.000004240 -0.000001701 -0.000003846 9 7 -0.000000273 -0.000000829 0.000000134 10 7 0.000000952 -0.000001176 -0.000001893 11 6 -0.000003946 0.000001839 0.000002392 12 6 0.000003999 0.000001601 0.000002134 13 6 -0.000001611 -0.000000020 0.000002854 14 6 -0.000010272 0.000010894 -0.000002420 15 6 0.000006185 -0.000008323 0.000003266 16 6 0.000000352 0.000001395 0.000000425 17 6 -0.000000150 0.000005577 0.000000668 18 6 -0.000000618 -0.000003475 -0.000000454 19 6 -0.000001668 0.000000808 0.000001106 20 6 0.000004293 0.000003641 -0.000000019 21 6 0.000002541 -0.000004185 -0.000001029 22 6 0.000004388 0.000001522 0.000000851 23 6 0.000003627 -0.000002203 -0.000004202 24 6 -0.000002657 0.000002651 0.000004330 25 6 0.000001017 0.000001070 -0.000001709 26 6 0.000000604 0.000000048 -0.000000698 27 6 0.000000363 0.000002200 -0.000000088 28 6 0.000000804 -0.000002428 -0.000002387 29 6 0.000000711 -0.000000907 0.000001394 30 6 0.000001288 -0.000001817 -0.000000680 31 6 0.000001921 0.000001314 0.000005034 32 1 -0.000000629 -0.000000722 -0.000001117 33 1 -0.000001254 -0.000000493 -0.000000270 34 1 -0.000001591 -0.000000249 -0.000000276 35 1 -0.000000524 0.000001649 0.000000059 36 1 -0.000001644 0.000001064 0.000000515 37 1 -0.000000353 -0.000000941 0.000000215 38 1 0.000000226 -0.000001246 -0.000000382 39 1 0.000000485 -0.000000933 0.000000635 40 1 0.000001038 0.000000217 0.000000685 41 1 0.000000771 0.000000233 0.000000060 42 1 -0.000000163 0.000001023 -0.000001131 43 1 0.000001467 -0.000000495 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010894 RMS 0.000002614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007728 RMS 0.000001227 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= -4.45D-09 DEPred=-4.05D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00237 0.00419 0.00880 0.01071 Eigenvalues --- 0.01180 0.01470 0.01487 0.01623 0.01733 Eigenvalues --- 0.01751 0.01764 0.01947 0.02015 0.02018 Eigenvalues --- 0.02040 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02129 0.02152 0.02159 0.02165 0.02215 Eigenvalues --- 0.02246 0.02298 0.02341 0.02420 0.02449 Eigenvalues --- 0.02466 0.03620 0.04340 0.04693 0.05492 Eigenvalues --- 0.05933 0.06408 0.06817 0.07265 0.07576 Eigenvalues --- 0.07935 0.08188 0.09530 0.12290 0.12941 Eigenvalues --- 0.15617 0.15763 0.15923 0.15984 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16055 0.16101 Eigenvalues --- 0.16381 0.17932 0.20140 0.20645 0.22034 Eigenvalues --- 0.22790 0.22979 0.23221 0.23686 0.23843 Eigenvalues --- 0.23887 0.24075 0.24345 0.24858 0.24954 Eigenvalues --- 0.25022 0.25077 0.25252 0.25783 0.26038 Eigenvalues --- 0.26598 0.27945 0.31358 0.32915 0.33455 Eigenvalues --- 0.34419 0.34673 0.35010 0.35119 0.35283 Eigenvalues --- 0.35377 0.35397 0.35516 0.35567 0.35744 Eigenvalues --- 0.35910 0.35963 0.36441 0.36976 0.38787 Eigenvalues --- 0.39002 0.39832 0.40777 0.41246 0.41912 Eigenvalues --- 0.42444 0.43940 0.44430 0.44793 0.45276 Eigenvalues --- 0.45651 0.45876 0.46099 0.46488 0.48098 Eigenvalues --- 0.48412 0.50205 0.50377 0.50749 0.50930 Eigenvalues --- 0.52426 0.53413 0.54420 0.54904 0.56395 Eigenvalues --- 0.58749 0.64263 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.40197414D-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= 6.36619150D-04 Quartic linear search produced a step of 0.11174. Iteration 1 RMS(Cart)= 0.00018018 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 0.00001 0.00001 3.38263 R2 3.20798 -0.00000 -0.00000 -0.00001 -0.00001 3.20797 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61154 -0.00000 0.00000 0.00001 0.00001 2.61155 R5 1.83142 0.00000 -0.00000 0.00000 0.00000 1.83142 R6 2.68264 0.00000 0.00000 0.00002 0.00002 2.68266 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 -0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 -0.00000 0.00000 0.00000 2.55567 R12 2.73903 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54096 -0.00000 -0.00000 -0.00000 -0.00000 2.54095 R15 2.19923 -0.00000 -0.00000 -0.00000 -0.00000 2.19922 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94642 0.00000 0.00000 0.00001 0.00001 2.94642 R19 2.05445 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97229 -0.00001 -0.00000 -0.00004 -0.00004 2.97225 R22 2.80615 -0.00000 0.00000 0.00000 0.00001 2.80615 R23 2.64849 0.00000 -0.00000 -0.00000 -0.00000 2.64849 R24 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R25 2.62707 0.00000 0.00000 0.00000 0.00000 2.62707 R26 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R27 2.64410 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R28 2.61741 0.00000 0.00000 0.00000 0.00001 2.61741 R29 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 R30 2.58824 0.00000 -0.00000 -0.00000 -0.00000 2.58824 R31 2.61510 -0.00000 -0.00000 -0.00001 -0.00001 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65638 0.00000 0.00000 0.00001 0.00001 2.65638 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78902 -0.00000 -0.00000 -0.00000 -0.00000 2.78901 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65688 -0.00000 -0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R40 2.65519 -0.00000 -0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90736 -0.00000 -0.00000 -0.00001 -0.00001 1.90735 A3 1.78910 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 -0.00000 -0.00000 -0.00000 1.91136 A6 2.11229 -0.00000 -0.00000 -0.00000 -0.00001 2.11228 A7 2.25923 0.00000 0.00000 0.00001 0.00001 2.25924 A8 1.96432 0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01134 0.00000 -0.00000 0.00000 0.00000 2.01135 A10 2.15029 -0.00000 -0.00000 -0.00000 -0.00000 2.15029 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.21403 -0.00000 0.00000 0.00000 0.00001 2.21404 A14 2.14139 -0.00000 -0.00000 -0.00001 -0.00001 2.14139 A15 1.96809 0.00000 -0.00000 0.00000 0.00000 1.96809 A16 1.87617 -0.00000 -0.00000 -0.00001 -0.00001 1.87616 A17 1.90488 -0.00000 0.00000 0.00001 0.00001 1.90489 A18 1.91745 -0.00000 -0.00000 -0.00000 -0.00000 1.91745 A19 1.88307 0.00000 0.00000 0.00001 0.00001 1.88308 A20 1.91398 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 -0.00000 -0.00000 -0.00000 1.83126 A22 1.95154 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95500 -0.00000 0.00000 -0.00001 -0.00001 1.95499 A24 1.93511 -0.00000 -0.00000 -0.00001 -0.00001 1.93510 A25 1.92908 -0.00000 -0.00000 -0.00002 -0.00003 1.92905 A26 1.86337 0.00000 0.00000 0.00004 0.00004 1.86342 A27 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A28 2.12583 -0.00000 -0.00000 -0.00000 -0.00000 2.12582 A29 2.05860 -0.00000 -0.00000 -0.00001 -0.00001 2.05859 A30 2.07640 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 0.00000 -0.00000 -0.00001 -0.00001 2.13431 A32 2.07115 -0.00000 0.00000 0.00001 0.00001 2.07116 A33 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A35 2.13050 0.00000 0.00000 0.00000 0.00000 2.13050 A36 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A37 2.06879 0.00000 -0.00000 -0.00000 -0.00000 2.06878 A38 2.14688 -0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 0.00000 -0.00000 -0.00001 -0.00001 2.09005 A40 2.05065 -0.00000 -0.00000 -0.00001 -0.00001 2.05064 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00001 0.00001 2.14140 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03607 0.00000 -0.00000 -0.00000 -0.00000 2.03607 A45 2.00905 -0.00000 0.00000 0.00000 0.00000 2.00905 A46 1.96105 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00001 0.00001 2.12793 A49 1.95204 0.00000 0.00000 0.00000 0.00000 1.95204 A50 2.09873 -0.00000 -0.00000 0.00000 0.00000 2.09873 A51 2.23240 -0.00000 -0.00000 -0.00000 -0.00000 2.23239 A52 1.99684 -0.00000 -0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 A55 2.12262 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 -0.00000 0.00000 -0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 0.00000 -0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 -0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09322 A65 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 -0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A69 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09643 A73 3.14138 0.00000 0.00000 0.00000 0.00001 3.14138 A74 3.14146 -0.00000 -0.00000 -0.00002 -0.00002 3.14144 D1 -0.00626 -0.00000 -0.00001 -0.00003 -0.00004 -0.00630 D2 3.08760 -0.00000 -0.00000 -0.00001 -0.00001 3.08759 D3 0.00085 0.00000 0.00001 0.00002 0.00003 0.00088 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D5 -2.91108 -0.00000 -0.00001 -0.00009 -0.00010 -2.91119 D6 -0.81222 -0.00000 -0.00001 -0.00011 -0.00012 -0.81233 D7 1.27863 0.00000 -0.00001 -0.00006 -0.00007 1.27856 D8 0.00232 0.00000 0.00001 -0.00001 0.00001 0.00233 D9 3.13669 -0.00000 0.00000 -0.00001 -0.00001 3.13668 D10 -0.00423 0.00000 -0.00002 0.00003 0.00001 -0.00422 D11 3.13697 -0.00000 -0.00000 -0.00001 -0.00001 3.13695 D12 -0.00314 0.00000 -0.00001 0.00004 0.00003 -0.00311 D13 -3.12063 0.00000 -0.00000 0.00001 0.00000 -3.12062 D14 0.00049 -0.00000 -0.00000 -0.00002 -0.00002 0.00046 D15 -3.13401 -0.00000 0.00001 -0.00002 -0.00001 -3.13402 D16 0.00489 -0.00000 0.00002 -0.00005 -0.00003 0.00486 D17 -3.13633 -0.00000 0.00000 -0.00001 -0.00001 -3.13633 D18 3.11973 -0.00000 0.00001 -0.00001 0.00000 3.11974 D19 -0.02148 0.00000 -0.00000 0.00003 0.00003 -0.02145 D20 1.79164 0.00000 0.00000 0.00011 0.00012 1.79176 D21 -0.32437 0.00000 0.00001 0.00012 0.00013 -0.32424 D22 -2.39909 0.00000 0.00001 0.00013 0.00013 -2.39896 D23 -1.32053 0.00000 0.00001 0.00007 0.00008 -1.32045 D24 2.84665 -0.00000 0.00001 0.00008 0.00009 2.84674 D25 0.77192 0.00000 0.00001 0.00009 0.00010 0.77202 D26 0.01017 0.00000 0.00000 0.00003 0.00003 0.01020 D27 -3.08574 0.00000 0.00000 0.00001 0.00001 -3.08573 D28 -0.00973 0.00000 0.00000 -0.00001 -0.00001 -0.00974 D29 3.14037 -0.00000 -0.00000 -0.00002 -0.00002 3.14035 D30 1.12813 0.00000 0.00000 -0.00001 -0.00000 1.12813 D31 -0.98161 0.00000 0.00000 0.00001 0.00001 -0.98160 D32 -3.04441 -0.00000 0.00000 -0.00003 -0.00002 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00002 -0.00002 -3.06270 D34 1.11076 0.00000 0.00000 -0.00001 -0.00001 1.11075 D35 -0.95204 -0.00000 0.00000 -0.00004 -0.00004 -0.95208 D36 -0.97685 0.00000 0.00000 -0.00002 -0.00002 -0.97687 D37 -3.08659 0.00000 0.00000 -0.00001 -0.00001 -3.08659 D38 1.13379 -0.00000 0.00000 -0.00004 -0.00004 1.13375 D39 -0.04038 -0.00000 -0.00000 -0.00000 -0.00000 -0.04039 D40 -3.12966 -0.00000 -0.00000 -0.00001 -0.00001 -3.12968 D41 1.99664 0.00000 -0.00000 -0.00001 -0.00002 1.99662 D42 -1.09264 0.00000 -0.00000 -0.00002 -0.00002 -1.09267 D43 -2.18426 -0.00000 -0.00001 -0.00002 -0.00002 -2.18428 D44 1.00965 -0.00000 -0.00000 -0.00003 -0.00003 1.00961 D45 0.12335 0.00000 0.00001 0.00014 0.00015 0.12349 D46 -3.01629 0.00000 0.00001 0.00010 0.00010 -3.01619 D47 -1.91198 0.00000 0.00001 0.00016 0.00017 -1.91181 D48 1.23157 0.00000 0.00001 0.00012 0.00013 1.23170 D49 2.26506 0.00000 0.00001 0.00016 0.00017 2.26523 D50 -0.87458 0.00000 0.00001 0.00012 0.00012 -0.87445 D51 -3.11087 -0.00000 0.00000 -0.00001 -0.00001 -3.11088 D52 -0.02496 -0.00000 0.00000 0.00002 0.00002 -0.02493 D53 -0.01961 -0.00000 -0.00000 0.00000 0.00000 -0.01960 D54 3.06631 0.00000 0.00000 0.00003 0.00003 3.06634 D55 0.05222 -0.00000 -0.00000 -0.00004 -0.00004 0.05217 D56 -3.13101 0.00000 -0.00000 0.00001 0.00001 -3.13100 D57 -3.03819 -0.00000 0.00000 -0.00005 -0.00005 -3.03824 D58 0.06177 0.00000 -0.00000 0.00001 0.00001 0.06177 D59 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D60 -0.04981 -0.00000 0.00000 -0.00000 0.00000 -0.04981 D61 0.05610 -0.00000 -0.00000 -0.00002 -0.00003 0.05607 D62 -3.13776 -0.00000 -0.00000 -0.00003 -0.00003 -3.13779 D63 -3.11611 -0.00000 0.00000 -0.00001 -0.00001 -3.11612 D64 0.07934 0.00000 -0.00000 -0.00002 -0.00002 0.07932 D65 0.07846 -0.00000 -0.00000 -0.00001 -0.00001 0.07845 D66 -3.00928 0.00000 -0.00000 -0.00002 -0.00002 -3.00930 D67 -0.03634 0.00000 -0.00000 0.00002 0.00002 -0.03633 D68 3.04883 0.00000 0.00000 0.00002 0.00003 3.04885 D69 3.06565 0.00000 -0.00000 0.00004 0.00004 3.06569 D70 -0.03340 -0.00000 0.00000 -0.00002 -0.00001 -0.03341 D71 0.06690 -0.00000 -0.00001 -0.00009 -0.00010 0.06680 D72 -3.12670 -0.00000 -0.00000 -0.00006 -0.00007 -3.12676 D73 -3.07662 -0.00000 -0.00001 -0.00005 -0.00005 -3.07668 D74 0.01297 -0.00000 -0.00000 -0.00003 -0.00003 0.01294 D75 0.00478 -0.00000 -0.00000 -0.00001 -0.00002 0.00477 D76 3.13736 -0.00000 -0.00000 -0.00001 -0.00001 3.13736 D77 -3.13036 -0.00000 -0.00000 0.00001 0.00001 -3.13035 D78 0.00222 0.00000 0.00000 0.00002 0.00002 0.00224 D79 -3.09372 0.00000 -0.00001 0.00005 0.00004 -3.09368 D80 0.04805 0.00000 -0.00001 0.00005 0.00004 0.04808 D81 0.05737 -0.00000 -0.00002 0.00004 0.00003 0.05739 D82 -3.08405 -0.00000 -0.00002 0.00004 0.00003 -3.08402 D83 -3.13937 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00638 -0.00000 -0.00000 0.00000 0.00000 0.00638 D85 0.00204 -0.00000 -0.00000 0.00000 0.00000 0.00205 D86 -3.13539 -0.00000 -0.00000 0.00001 0.00000 -3.13539 D87 3.13955 -0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D93 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13680 D94 -0.00338 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13937 0.00000 0.00000 -0.00000 -0.00000 3.13937 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000697 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-1.606645D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178083 5.330313 7.730177 2 9 0 -0.353168 7.443913 1.380636 3 9 0 2.909654 10.176667 4.807718 4 8 0 2.680870 5.921995 5.015085 5 1 0 1.731932 5.729093 4.975747 6 7 0 5.249991 6.054544 1.654214 7 7 0 4.961252 8.133638 2.521174 8 7 0 4.759941 7.181796 3.476951 9 7 0 1.859621 7.716618 8.755508 10 7 0 -0.060688 9.160782 15.994367 11 6 0 5.250902 7.404849 1.454419 12 6 0 4.933853 5.954561 2.935985 13 6 0 4.386282 7.547783 4.828727 14 6 0 2.870186 7.325236 5.116773 15 6 0 1.982179 8.111209 4.083553 16 6 0 1.172991 7.414153 3.176036 17 6 0 0.426590 8.133155 2.249459 18 6 0 0.412281 9.532167 2.231997 19 6 0 1.241834 10.210121 3.109866 20 6 0 2.015856 9.506602 3.994093 21 6 0 2.515368 7.838529 6.464258 22 6 0 2.177332 7.115176 7.594536 23 6 0 1.755384 5.489082 9.366606 24 6 0 1.630089 6.836785 9.746062 25 6 0 1.269185 7.314881 11.094913 26 6 0 1.078554 6.424732 12.165512 27 6 0 0.736608 6.894756 13.426813 28 6 0 0.579461 8.274788 13.638990 29 6 0 0.769596 9.174103 12.575445 30 6 0 1.110985 8.693865 11.318743 31 6 0 0.226298 8.763825 14.938694 32 1 0 5.476784 7.862238 0.500886 33 1 0 4.820503 5.044585 3.505965 34 1 0 1.146595 6.332612 3.137262 35 1 0 -0.286179 10.036989 1.566110 36 1 0 2.516266 8.915183 6.590347 37 1 0 1.610939 4.610623 9.979273 38 1 0 1.198874 5.356470 12.026139 39 1 0 0.592069 6.201163 14.247266 40 1 0 0.648711 10.238949 12.739605 41 1 0 1.258097 9.382202 10.495369 42 1 0 4.638042 8.596611 4.964808 43 1 0 4.954997 6.938660 5.534912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154803 0.000000 3 F 5.706409 5.464325 0.000000 4 O 2.823935 4.973011 4.265862 0.000000 5 H 2.818680 4.495896 4.603931 0.969146 0.000000 6 N 6.846784 5.779323 5.693300 4.232423 4.849252 7 N 6.537459 5.479015 3.689351 4.038699 4.715429 8 N 5.308852 5.532371 3.763477 2.876715 3.677714 9 N 2.616710 7.704514 4.768590 4.229171 4.272370 10 N 9.379842 14.717144 11.618781 11.770749 11.679039 11 C 7.289105 5.604692 4.940550 4.634896 5.252720 12 C 5.564910 5.708754 5.042514 3.065884 3.803126 13 C 4.267520 5.861954 3.015278 2.363545 3.220997 14 C 3.359851 4.935871 2.868403 1.419600 1.965498 15 C 4.590166 3.633854 2.377129 2.479632 2.555995 16 C 5.108111 2.356589 3.648269 2.807549 2.528004 17 C 6.400150 1.355703 4.109287 4.197581 3.862134 18 C 7.141682 2.381499 3.645078 5.091701 4.871655 19 C 6.785010 3.631277 2.380220 4.908025 4.878660 20 C 5.605893 4.086211 1.381973 3.786037 3.913290 21 C 2.829745 5.850422 2.892486 2.408442 2.697991 22 C 1.790010 6.717444 4.204210 2.886313 2.996275 23 C 1.697582 8.487820 6.639974 4.469864 4.397476 24 C 2.575568 8.618716 6.097486 4.931848 4.898291 25 C 4.010743 9.849663 7.099985 6.395100 6.338221 26 C 4.698821 10.927127 8.459732 7.344983 7.252829 27 C 6.080872 12.107831 9.475329 8.688129 8.588943 28 C 6.792614 12.321826 9.329432 9.182772 9.102776 29 C 6.343121 11.383229 8.119271 8.449155 8.399380 30 C 5.032891 10.122850 6.915732 7.062854 7.029156 31 C 8.219561 13.634474 10.575121 10.610322 10.523157 32 H 8.339947 5.910778 5.522277 5.653288 6.212778 33 H 4.990790 6.086105 5.628870 2.761398 3.488278 34 H 4.812841 2.563204 4.547039 2.459436 2.021604 35 H 8.137635 2.600563 4.554216 6.134491 5.852894 36 H 3.776887 6.126939 2.218977 3.386403 3.656950 37 H 2.428588 9.264007 7.707950 5.244771 5.128439 38 H 4.406226 10.958695 8.846845 7.188255 7.080326 39 H 6.763600 12.961022 10.501471 9.469646 9.353245 40 H 7.178305 11.740621 8.248065 9.079316 9.043764 41 H 4.991039 9.456822 5.975632 6.635573 6.635958 42 H 4.936331 6.251974 2.347037 3.314607 4.082677 43 H 3.888087 6.759431 3.898325 2.544697 3.487674 6 7 8 9 10 6 N 0.000000 7 N 2.271040 0.000000 8 N 2.198458 1.363832 0.000000 9 N 8.042728 6.975739 6.046574 0.000000 10 N 15.604231 14.415334 13.558782 7.627207 0.000000 11 C 1.365007 1.324007 2.093186 8.056294 15.579036 12 C 1.323963 2.218377 1.352404 6.813413 14.343871 13 C 3.612933 2.449207 1.449436 4.672486 12.126370 14 C 4.389470 3.429753 2.506146 3.796684 11.414084 15 C 4.561814 3.363986 2.991276 4.690190 12.130227 16 C 4.559211 3.911191 3.607041 5.629694 12.995472 17 C 5.285842 4.542794 4.603232 6.675010 13.791880 18 C 5.985911 4.767876 5.096695 6.924392 13.775502 19 C 5.954248 4.300280 4.656456 6.202620 12.992615 20 C 5.277439 3.567895 3.633478 5.089158 12.183522 21 C 5.813543 4.649446 3.793864 2.386356 9.960292 22 C 6.771529 5.875923 4.860948 1.345559 8.930308 23 C 8.486049 8.008196 6.825004 2.312190 7.791451 24 C 8.899078 8.060861 7.015466 1.344615 6.877573 25 C 10.322891 9.370738 8.380719 2.445982 5.401904 26 C 11.314827 10.536079 9.466617 3.729231 4.841898 27 C 12.636086 11.760757 10.736357 4.874188 3.516090 28 C 13.052900 11.950977 11.042558 5.079248 2.596647 29 C 12.209786 10.942619 10.132854 4.231352 3.518320 30 C 10.839765 9.619544 8.780372 2.843526 4.842757 31 C 14.458738 13.304575 12.426918 6.480446 1.163780 32 H 2.156238 2.102616 3.135894 9.013537 16.504478 33 H 2.152547 3.245285 2.138266 6.592744 14.026022 34 H 4.372025 4.263199 3.727301 5.829972 13.219729 35 H 6.820323 5.663075 6.104651 7.853409 14.456597 36 H 6.326288 4.811127 4.210932 2.560403 9.753799 37 H 9.199686 8.902779 7.668594 3.347633 7.725260 38 H 11.156867 10.593041 9.439366 4.087042 5.639692 39 H 13.427684 12.661969 11.590189 5.836326 3.498257 40 H 12.710898 11.289229 10.585139 4.868418 3.501309 41 H 10.255464 8.880318 8.146342 2.482563 5.659258 42 H 4.218604 2.508018 2.056764 4.781570 12.001980 43 H 3.991052 3.242010 2.081434 4.534183 11.810806 11 12 13 14 15 11 C 0.000000 12 C 2.097354 0.000000 13 C 3.486251 2.533903 0.000000 14 C 4.368865 3.300501 1.559181 0.000000 15 C 4.253920 3.831503 2.579232 1.572849 0.000000 16 C 4.426444 4.041301 3.615865 2.579697 1.401520 17 C 4.943329 5.053020 4.761768 3.852971 2.405045 18 C 5.342505 5.808570 5.145237 4.385633 2.812821 19 C 5.165528 5.636580 4.464312 3.873212 2.429323 20 C 4.618747 4.717128 3.186299 2.597817 1.398664 21 C 5.724483 4.674090 2.501962 1.484951 2.454873 22 C 6.872538 5.536021 3.565994 2.581372 3.654746 23 C 8.859544 7.188340 5.634911 4.761861 5.902342 24 C 9.065557 7.620389 5.681752 4.817337 5.814820 25 C 10.430786 9.047009 7.002545 6.188818 7.092367 26 C 11.536751 10.013419 8.125929 7.328408 8.305348 27 C 12.805360 11.338355 9.363421 8.590356 9.504089 28 C 13.078338 11.785521 9.625028 8.875655 9.659232 29 C 12.119801 10.982972 8.702699 7.966340 8.643630 30 C 10.775219 9.611906 7.359442 6.590323 7.310707 31 C 14.454035 13.195380 10.999803 10.272770 11.015585 32 H 1.081413 3.140655 4.474180 5.328146 5.010963 33 H 3.156728 1.079714 2.864306 3.405849 4.218278 34 H 4.563659 3.811398 3.851398 2.806160 2.181072 35 H 6.131875 6.766942 6.218738 5.470234 3.897640 36 H 6.011414 5.288135 2.910335 2.196500 2.686195 37 H 9.681434 7.902900 6.546569 5.709530 6.866691 38 H 11.505479 9.845744 8.170934 7.376222 8.443153 39 H 13.667864 12.118456 10.242965 9.477302 10.434642 40 H 12.512702 11.525164 9.153896 8.457674 9.012917 41 H 10.079245 9.077675 6.727664 5.979902 6.576557 42 H 3.757489 3.344257 1.087171 2.182843 2.840041 43 H 4.117683 2.779086 1.092322 2.161185 3.509838 16 17 18 19 20 16 C 0.000000 17 C 1.390188 0.000000 18 C 2.440466 1.399195 0.000000 19 C 2.797598 2.391383 1.385075 0.000000 20 C 2.399579 2.730544 2.382664 1.369637 0.000000 21 C 3.576936 4.713208 5.020300 4.300963 3.022200 22 C 4.541060 5.715875 6.141179 5.528663 4.325296 23 C 6.509089 7.707827 8.309820 7.854855 6.713584 24 C 6.611167 7.702470 8.075228 7.454478 6.353101 25 C 7.920084 8.923094 9.176161 8.493771 7.468789 26 C 9.044255 10.083247 10.429515 9.816341 8.783424 27 C 10.273199 11.250021 11.505869 10.848331 9.870887 28 C 10.515055 11.391438 11.477301 10.725983 9.828766 29 C 9.571261 10.383988 10.355810 9.533810 8.677749 30 C 8.242886 9.112338 9.152042 8.348761 7.424946 31 C 11.877624 12.706476 12.731264 11.960111 11.114788 32 H 5.087223 5.351201 5.606657 5.500376 5.185022 33 H 4.362115 5.515844 6.418240 6.296549 5.292817 34 H 1.082558 2.132735 3.405272 3.878776 3.400587 35 H 3.405922 2.144665 1.089081 2.178986 3.387592 36 H 3.964215 4.880740 4.878795 3.926168 2.709377 37 H 7.371270 8.576768 9.256277 8.870139 7.743188 38 H 9.086201 10.192638 10.676160 10.151832 9.077710 39 H 11.152621 12.153492 12.469747 11.854772 10.866493 40 H 9.985800 10.701723 10.534005 9.648031 8.881971 41 H 7.579781 8.381321 8.307900 7.431781 6.546469 42 H 4.074860 5.032319 5.118650 4.192667 2.940447 43 H 4.482629 5.720795 6.186421 5.510979 4.196070 21 22 23 24 25 21 C 0.000000 22 C 1.383849 0.000000 23 C 3.810656 2.441814 0.000000 24 C 3.543649 2.237418 1.405698 0.000000 25 C 4.823915 3.621775 2.560659 1.475882 0.000000 26 C 6.047111 4.751615 3.027773 2.515495 1.405306 27 C 7.247887 6.011632 4.415779 3.788086 2.428559 28 C 7.444115 6.358720 5.234139 4.280953 2.805257 29 C 6.494466 5.570490 4.984756 3.769471 2.428635 30 C 5.125419 4.183189 3.807456 2.488281 1.405960 31 C 8.826782 7.775682 6.641551 5.713802 4.238124 32 H 6.658254 7.859030 9.903620 10.065878 11.412139 33 H 4.676672 5.290568 6.628699 7.233915 8.680912 34 H 3.900029 4.641349 6.315608 6.645615 8.018984 35 H 6.055885 7.137773 9.257385 8.990273 10.031307 36 H 1.084013 2.088851 4.474899 3.881184 4.940374 37 H 4.857232 3.504362 1.080701 2.238426 2.945243 38 H 6.231236 4.867189 2.720368 2.752459 2.169677 39 H 8.182620 6.899804 5.067662 4.662868 3.411185 40 H 6.973264 6.210184 5.929847 4.636715 3.411770 41 H 4.495944 3.794632 4.083843 2.679363 2.152532 42 H 2.707172 3.894254 6.110833 5.916515 7.111274 43 H 2.761384 3.462461 5.198143 5.366487 6.681345 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417217 1.405063 0.000000 29 C 2.796880 2.433379 1.405719 0.000000 30 C 2.422196 2.796589 2.416959 1.387975 0.000000 31 C 3.726692 2.457563 1.432868 2.459359 3.727145 32 H 12.548878 13.801626 14.027251 13.025881 11.695206 33 H 9.533873 10.886898 11.449841 10.757241 9.387080 34 H 9.028977 10.313048 10.694858 9.863848 8.515481 35 H 11.280879 12.312433 12.231481 11.093453 9.943334 36 H 6.273103 7.347555 7.337894 6.240135 4.937765 37 H 2.890340 4.226967 5.280490 5.317265 4.326314 38 H 1.084014 2.131174 3.391392 3.880765 3.412674 39 H 2.149500 1.084023 2.161036 3.415387 3.880604 40 H 3.881057 3.415202 2.161393 1.084186 2.149380 41 H 3.401212 3.879781 3.401363 2.146778 1.083233 42 H 8.320886 9.472224 9.582123 8.556878 7.267880 43 H 7.697778 8.948678 9.306269 8.490224 7.163092 31 32 33 34 35 31 C 0.000000 32 H 15.389307 0.000000 33 H 12.870383 4.171376 0.000000 34 H 12.084351 5.295353 3.910569 0.000000 35 H 13.442826 6.251078 7.400360 4.271273 0.000000 36 H 8.658045 6.852365 5.459346 4.524321 5.861323 37 H 6.615298 10.740465 7.238325 7.070642 10.189496 38 H 4.586823 12.546348 9.263198 8.942468 11.555296 39 H 2.679383 14.682731 11.601417 11.124611 13.277673 40 H 2.681495 13.369566 11.386193 10.378457 11.214358 41 H 4.603275 10.954328 8.964230 7.965813 9.085439 42 H 10.907330 4.601021 3.844269 4.544867 6.154168 43 H 10.682834 5.144577 2.778891 4.540919 7.267803 36 37 38 39 40 36 H 0.000000 37 H 5.552808 0.000000 38 H 6.629313 2.217148 0.000000 39 H 8.348464 4.667299 2.452575 0.000000 40 H 6.561516 6.342190 4.964909 4.310448 0.000000 41 H 4.129199 4.812360 4.307352 4.963803 2.478299 42 H 2.691802 7.084935 8.496398 10.405388 8.891542 43 H 3.311797 6.029497 7.664713 9.771600 9.019070 41 42 43 41 H 0.000000 42 H 6.529034 0.000000 43 H 6.651624 1.781651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098580 0.0578041 0.0546342 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5291763658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000095 0.000060 -0.000047 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1799 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2184 1851. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 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 -0.000000956 0.000001016 0.000000018 2 9 -0.000001044 0.000000763 -0.000000090 3 9 -0.000002583 -0.000001772 -0.000003441 4 8 0.000003091 -0.000001316 0.000000625 5 1 -0.000004295 0.000000265 -0.000000212 6 7 -0.000002304 -0.000000401 -0.000003348 7 7 0.000001717 0.000000272 -0.000000156 8 7 -0.000001090 -0.000001280 -0.000002714 9 7 0.000000529 0.000000065 0.000000672 10 7 0.000001702 -0.000001218 -0.000001416 11 6 -0.000001098 0.000000383 0.000001382 12 6 0.000000888 0.000001160 0.000002409 13 6 -0.000000674 0.000000160 0.000001626 14 6 -0.000006652 0.000004650 -0.000001134 15 6 0.000002536 -0.000003561 0.000000145 16 6 0.000000569 0.000000209 0.000000665 17 6 -0.000000227 0.000005023 0.000001634 18 6 -0.000000035 -0.000002573 -0.000000858 19 6 -0.000002144 0.000000292 -0.000001136 20 6 0.000004621 0.000003639 0.000005823 21 6 0.000001903 -0.000002188 -0.000000992 22 6 0.000001068 -0.000000926 0.000000016 23 6 0.000000794 -0.000001542 -0.000002293 24 6 -0.000000853 0.000001272 0.000002918 25 6 0.000000916 0.000000747 -0.000001596 26 6 0.000000175 0.000000399 0.000000593 27 6 0.000000723 0.000001140 -0.000001037 28 6 0.000001260 -0.000001674 -0.000001549 29 6 0.000000896 -0.000001322 0.000001159 30 6 0.000000915 -0.000001000 -0.000000151 31 6 0.000000568 0.000001295 0.000003720 32 1 -0.000000579 -0.000000388 -0.000000956 33 1 -0.000000950 -0.000000781 -0.000000685 34 1 -0.000001316 -0.000000002 -0.000001307 35 1 -0.000000225 0.000001772 0.000000358 36 1 -0.000000667 0.000000215 0.000000969 37 1 -0.000000393 -0.000000731 0.000000162 38 1 0.000000183 -0.000001182 -0.000000383 39 1 0.000000520 -0.000000879 0.000000646 40 1 0.000001099 0.000000284 0.000000657 41 1 0.000000803 0.000000102 0.000000149 42 1 -0.000000459 0.000000518 -0.000000618 43 1 0.000001066 -0.000000905 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004850 RMS 0.000000848 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= -2.23D-09 DEPred=-1.61D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.29D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00239 0.00362 0.00818 0.01029 Eigenvalues --- 0.01201 0.01477 0.01484 0.01626 0.01733 Eigenvalues --- 0.01751 0.01763 0.01946 0.02015 0.02018 Eigenvalues --- 0.02041 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02130 0.02153 0.02159 0.02165 0.02229 Eigenvalues --- 0.02257 0.02269 0.02339 0.02419 0.02449 Eigenvalues --- 0.02477 0.03652 0.04376 0.04745 0.05497 Eigenvalues --- 0.05837 0.06372 0.06566 0.07347 0.07544 Eigenvalues --- 0.08004 0.08196 0.09488 0.12525 0.13225 Eigenvalues --- 0.15708 0.15786 0.15965 0.15990 0.15999 Eigenvalues --- 0.16002 0.16005 0.16013 0.16096 0.16248 Eigenvalues --- 0.16284 0.17668 0.19363 0.21241 0.22037 Eigenvalues --- 0.22709 0.22981 0.23247 0.23667 0.23849 Eigenvalues --- 0.23899 0.24069 0.24469 0.24821 0.24986 Eigenvalues --- 0.25025 0.25098 0.25222 0.25783 0.25928 Eigenvalues --- 0.26645 0.27725 0.31282 0.32859 0.33470 Eigenvalues --- 0.34405 0.34705 0.35008 0.35119 0.35292 Eigenvalues --- 0.35379 0.35396 0.35522 0.35569 0.35736 Eigenvalues --- 0.35903 0.35958 0.36464 0.37012 0.38713 Eigenvalues --- 0.38906 0.39897 0.40718 0.41237 0.41922 Eigenvalues --- 0.42491 0.44093 0.44389 0.44774 0.45240 Eigenvalues --- 0.45729 0.45998 0.46090 0.46372 0.47973 Eigenvalues --- 0.48651 0.50146 0.50315 0.50779 0.50946 Eigenvalues --- 0.52450 0.53391 0.54486 0.54909 0.56544 Eigenvalues --- 0.58715 0.64240 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.49672865D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.24541688D-04 Quartic linear search produced a step of 0.40438. Iteration 1 RMS(Cart)= 0.00016400 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38263 -0.00000 0.00000 -0.00000 0.00000 3.38263 R2 3.20797 -0.00000 -0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61155 -0.00000 0.00001 -0.00001 -0.00000 2.61155 R5 1.83142 0.00000 0.00000 0.00000 0.00000 1.83142 R6 2.68266 0.00000 0.00001 0.00001 0.00001 2.68267 R7 2.57949 -0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 -0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00001 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 -0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 -0.00000 -0.00000 -0.00000 2.19922 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94642 0.00000 0.00000 0.00001 0.00001 2.94643 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97225 -0.00000 -0.00002 -0.00001 -0.00003 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 0.00000 2.80615 R23 2.64849 0.00000 -0.00000 0.00000 -0.00000 2.64849 R24 2.64309 0.00000 0.00000 0.00000 0.00001 2.64310 R25 2.62707 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64409 -0.00000 -0.00000 -0.00001 -0.00001 2.64409 R28 2.61741 -0.00000 0.00000 -0.00000 0.00000 2.61741 R29 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58824 0.00000 -0.00000 0.00000 0.00000 2.58824 R31 2.61509 -0.00000 -0.00000 0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65638 0.00000 0.00000 0.00000 0.00001 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 -0.00000 -0.00000 -0.00000 -0.00000 2.78901 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65688 -0.00000 -0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 -0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 -0.00000 0.00000 0.00000 1.55048 A2 1.90735 -0.00000 -0.00000 -0.00001 -0.00001 1.90734 A3 1.78909 -0.00000 -0.00000 0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 -0.00000 0.00000 0.00000 1.78520 A5 1.91136 0.00000 -0.00000 -0.00000 -0.00000 1.91136 A6 2.11228 -0.00000 -0.00000 -0.00000 -0.00000 2.11228 A7 2.25924 -0.00000 0.00000 0.00000 0.00000 2.25924 A8 1.96433 0.00000 0.00000 0.00000 0.00001 1.96433 A9 2.01135 0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15029 -0.00000 -0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21404 -0.00000 0.00000 -0.00000 0.00000 2.21404 A14 2.14139 0.00000 -0.00000 0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96810 A16 1.87616 -0.00000 -0.00001 -0.00001 -0.00001 1.87614 A17 1.90489 -0.00000 0.00000 0.00000 0.00001 1.90489 A18 1.91745 -0.00000 -0.00000 -0.00000 -0.00001 1.91744 A19 1.88308 0.00000 0.00000 0.00001 0.00001 1.88309 A20 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 -0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 -0.00000 -0.00000 0.00000 -0.00000 1.95153 A23 1.95499 -0.00000 -0.00000 -0.00001 -0.00001 1.95498 A24 1.93510 -0.00000 -0.00000 -0.00000 -0.00001 1.93509 A25 1.92905 -0.00000 -0.00001 -0.00001 -0.00002 1.92903 A26 1.86342 0.00000 0.00002 0.00002 0.00004 1.86346 A27 2.09763 0.00000 0.00000 0.00000 0.00001 2.09764 A28 2.12582 0.00000 -0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 -0.00000 -0.00000 -0.00001 2.05858 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13431 0.00000 -0.00000 0.00000 0.00000 2.13431 A32 2.07116 -0.00000 0.00000 -0.00001 -0.00000 2.07116 A33 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A35 2.13050 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A37 2.06878 0.00000 -0.00000 0.00000 0.00000 2.06879 A38 2.14688 -0.00000 0.00000 -0.00000 0.00000 2.14688 A39 2.09005 0.00000 -0.00000 0.00001 0.00000 2.09005 A40 2.05064 0.00000 -0.00000 0.00000 -0.00000 2.05064 A41 2.09040 -0.00000 0.00000 -0.00000 0.00000 2.09040 A42 2.14140 -0.00000 0.00000 -0.00000 0.00000 2.14140 A43 2.23806 -0.00000 -0.00000 0.00000 0.00000 2.23806 A44 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03608 A45 2.00905 -0.00000 0.00000 -0.00001 -0.00001 2.00905 A46 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 -0.00000 0.00000 0.00000 2.19321 A48 2.12793 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95204 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 -0.00000 -0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 -0.00000 -0.00000 -0.00001 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18839 0.00000 -0.00000 0.00001 0.00001 2.18840 A55 2.12261 -0.00000 -0.00000 0.00000 0.00000 2.12262 A56 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A59 2.10739 -0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 0.00000 2.09350 A64 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 -0.00000 0.00000 0.00000 2.10735 A71 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09643 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 -0.00000 0.00000 -0.00000 0.00000 3.14138 A74 3.14144 -0.00000 -0.00001 -0.00000 -0.00001 3.14143 D1 -0.00630 -0.00000 -0.00001 0.00001 -0.00001 -0.00631 D2 3.08759 0.00000 -0.00000 0.00001 0.00001 3.08760 D3 0.00088 0.00000 0.00001 -0.00000 0.00001 0.00089 D4 3.13655 -0.00000 0.00000 0.00002 0.00002 3.13657 D5 -2.91119 -0.00000 -0.00004 -0.00000 -0.00004 -2.91123 D6 -0.81233 -0.00000 -0.00005 -0.00001 -0.00005 -0.81239 D7 1.27856 0.00000 -0.00003 0.00002 -0.00001 1.27855 D8 0.00233 -0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D10 -0.00422 0.00000 0.00001 0.00000 0.00001 -0.00421 D11 3.13695 -0.00000 -0.00001 -0.00000 -0.00001 3.13694 D12 -0.00311 0.00000 0.00001 0.00000 0.00002 -0.00309 D13 -3.12062 0.00000 0.00000 0.00001 0.00001 -3.12062 D14 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 D15 -3.13402 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D16 0.00486 -0.00000 -0.00001 -0.00000 -0.00002 0.00485 D17 -3.13633 -0.00000 -0.00000 0.00000 -0.00000 -3.13633 D18 3.11974 -0.00000 0.00000 -0.00001 -0.00001 3.11973 D19 -0.02145 0.00000 0.00001 -0.00000 0.00001 -0.02145 D20 1.79176 0.00000 0.00005 0.00003 0.00007 1.79183 D21 -0.32424 0.00000 0.00005 0.00003 0.00009 -0.32415 D22 -2.39896 0.00000 0.00005 0.00004 0.00009 -2.39887 D23 -1.32045 0.00000 0.00003 0.00003 0.00006 -1.32038 D24 2.84674 0.00000 0.00004 0.00004 0.00008 2.84682 D25 0.77202 0.00000 0.00004 0.00004 0.00008 0.77210 D26 0.01020 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-0.00000 -0.00001 -0.00004 -0.00005 1.00956 D45 0.12349 0.00000 0.00006 0.00001 0.00007 0.12356 D46 -3.01619 -0.00000 0.00004 0.00000 0.00004 -3.01614 D47 -1.91181 0.00000 0.00007 0.00002 0.00009 -1.91172 D48 1.23170 0.00000 0.00005 0.00001 0.00007 1.23176 D49 2.26523 0.00000 0.00007 0.00002 0.00009 2.26531 D50 -0.87445 0.00000 0.00005 0.00001 0.00006 -0.87439 D51 -3.11088 -0.00000 -0.00000 -0.00000 -0.00001 -3.11088 D52 -0.02493 -0.00000 0.00001 -0.00000 0.00001 -0.02493 D53 -0.01960 -0.00000 0.00000 -0.00000 -0.00000 -0.01961 D54 3.06634 -0.00000 0.00001 -0.00000 0.00001 3.06635 D55 0.05217 0.00000 -0.00002 0.00003 0.00002 0.05219 D56 -3.13100 -0.00000 0.00001 -0.00000 0.00000 -3.13100 D57 -3.03824 0.00000 -0.00002 0.00003 0.00001 -3.03823 D58 0.06177 -0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04981 0.00000 0.00000 0.00001 0.00001 -0.04980 D61 0.05607 0.00000 -0.00001 0.00000 -0.00001 0.05606 D62 -3.13779 0.00000 -0.00001 0.00001 -0.00000 -3.13779 D63 -3.11612 -0.00000 -0.00000 -0.00001 -0.00001 -3.11613 D64 0.07932 0.00000 -0.00001 0.00000 -0.00001 0.07931 D65 0.07845 -0.00000 -0.00000 -0.00001 -0.00002 0.07844 D66 -3.00930 -0.00000 -0.00001 -0.00000 -0.00001 -3.00931 D67 -0.03633 0.00000 0.00001 0.00001 0.00001 -0.03632 D68 3.04885 0.00000 0.00001 -0.00000 0.00001 3.04886 D69 3.06569 -0.00000 0.00002 -0.00003 -0.00002 3.06567 D70 -0.03341 -0.00000 -0.00001 0.00000 -0.00000 -0.03341 D71 0.06680 -0.00000 -0.00004 -0.00002 -0.00006 0.06674 D72 -3.12676 -0.00000 -0.00003 -0.00002 -0.00004 -3.12681 D73 -3.07668 -0.00000 -0.00002 -0.00002 -0.00004 -3.07672 D74 0.01294 -0.00000 -0.00001 -0.00001 -0.00002 0.01292 D75 0.00477 -0.00000 -0.00001 -0.00001 -0.00001 0.00475 D76 3.13736 -0.00000 -0.00000 0.00001 0.00000 3.13736 D77 -3.13035 0.00000 0.00000 -0.00003 -0.00002 -3.13037 D78 0.00224 0.00000 0.00001 -0.00001 -0.00001 0.00224 D79 -3.09368 -0.00000 0.00002 -0.00024 -0.00022 -3.09391 D80 0.04808 -0.00000 0.00001 -0.00024 -0.00022 0.04786 D81 0.05739 -0.00000 0.00001 -0.00025 -0.00024 0.05715 D82 -3.08402 -0.00000 0.00001 -0.00025 -0.00024 -3.08426 D83 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D84 0.00638 -0.00000 0.00000 -0.00002 -0.00002 0.00636 D85 0.00205 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D86 -3.13539 -0.00000 0.00000 -0.00003 -0.00002 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00187 0.00000 -0.00000 0.00001 0.00001 -0.00186 D90 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13680 0.00000 -0.00000 0.00002 0.00002 3.13682 D94 -0.00338 0.00000 -0.00000 0.00002 0.00002 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13937 -0.00000 -0.00000 0.00001 0.00001 3.13938 D98 -0.00176 0.00000 0.00000 0.00001 0.00001 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00001 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000870 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-7.518764D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178087 5.330309 7.730200 2 9 0 -0.353010 7.443772 1.380412 3 9 0 2.909466 10.176659 4.807713 4 8 0 2.680799 5.921983 5.015103 5 1 0 1.731860 5.729070 4.975767 6 7 0 5.249999 6.054685 1.654239 7 7 0 4.961337 8.133748 2.521300 8 7 0 4.759911 7.181864 3.477012 9 7 0 1.859561 7.716608 8.755522 10 7 0 -0.060547 9.160803 15.994426 11 6 0 5.250996 7.405003 1.454519 12 6 0 4.933791 5.954650 2.935990 13 6 0 4.386193 7.547804 4.828788 14 6 0 2.870083 7.325236 5.116771 15 6 0 1.982126 8.111160 4.083492 16 6 0 1.173030 7.414076 3.175914 17 6 0 0.426661 8.133048 2.249287 18 6 0 0.412298 9.532057 2.231818 19 6 0 1.241756 10.210042 3.109752 20 6 0 2.015746 9.506557 3.994034 21 6 0 2.515231 7.838528 6.464248 22 6 0 2.177268 7.115172 7.594545 23 6 0 1.755433 5.489074 9.366640 24 6 0 1.630086 6.836776 9.746091 25 6 0 1.269206 7.314876 11.094946 26 6 0 1.078375 6.424716 12.165499 27 6 0 0.736461 6.894746 13.426807 28 6 0 0.579546 8.274794 13.639037 29 6 0 0.769878 9.174121 12.575537 30 6 0 1.111232 8.693877 11.318827 31 6 0 0.226419 8.763839 14.938749 32 1 0 5.476956 7.862427 0.501020 33 1 0 4.820353 5.044650 3.505914 34 1 0 1.146673 6.332533 3.137139 35 1 0 -0.286130 10.036851 1.565876 36 1 0 2.516059 8.915184 6.590325 37 1 0 1.611058 4.610610 9.979319 38 1 0 1.198496 5.356436 12.026084 39 1 0 0.591765 6.201142 14.247224 40 1 0 0.649171 10.238981 12.739739 41 1 0 1.258494 9.382225 10.495489 42 1 0 4.637931 8.596634 4.964899 43 1 0 4.954894 6.938674 5.534981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154928 0.000000 3 F 5.706396 5.464322 0.000000 4 O 2.823924 4.973009 4.265861 0.000000 5 H 2.818693 4.495939 4.603916 0.969148 0.000000 6 N 6.846800 5.779122 5.693256 4.232471 4.849318 7 N 6.537461 5.479048 3.689356 4.038789 4.715550 8 N 5.308830 5.532295 3.763470 2.876757 3.677767 9 N 2.616709 7.704684 4.768579 4.229165 4.272371 10 N 9.379850 14.717443 11.618756 11.770745 11.679056 11 C 7.289122 5.604630 4.940522 4.634978 5.252834 12 C 5.564904 5.708552 5.042480 3.065902 3.803149 13 C 4.267459 5.861925 3.015302 2.363552 3.221006 14 C 3.359852 4.935865 2.868394 1.419607 1.965498 15 C 4.590208 3.633856 2.377129 2.479625 2.556001 16 C 5.108203 2.356589 3.648265 2.807547 2.528044 17 C 6.400254 1.355704 4.109283 4.197581 3.862169 18 C 7.141772 2.381495 3.645078 5.091700 4.871674 19 C 6.785061 3.631274 2.380219 4.908020 4.878661 20 C 5.605920 4.086210 1.381971 3.786034 3.913286 21 C 2.829746 5.850473 2.892471 2.408439 2.697973 22 C 1.790011 6.717569 4.204194 2.886306 2.996275 23 C 1.697580 8.488004 6.639959 4.469853 4.397489 24 C 2.575571 8.618915 6.097475 4.931844 4.898301 25 C 4.010746 9.849892 7.099968 6.395094 6.338231 26 C 4.698826 10.927280 8.459727 7.344975 7.252807 27 C 6.080878 12.108015 9.475320 8.688123 8.588928 28 C 6.792620 12.322101 9.329411 9.182768 9.102790 29 C 6.343125 11.383577 8.119237 8.449153 8.399422 30 C 5.032893 10.123185 6.915699 7.062852 7.029201 31 C 8.219569 13.634766 10.575098 10.610319 10.523174 32 H 8.339976 5.910761 5.522253 5.653385 6.212916 33 H 4.990768 6.085822 5.628827 2.761351 3.488222 34 H 4.812949 2.563200 4.547039 2.459439 2.021673 35 H 8.137739 2.600563 4.554216 6.134491 5.852916 36 H 3.776886 6.126974 2.218962 3.386402 3.656924 37 H 2.428584 9.264209 7.707935 5.244757 5.128457 38 H 4.406234 10.958763 8.846855 7.188249 7.080275 39 H 6.763606 12.961157 10.501469 9.469638 9.353212 40 H 7.178310 11.741034 8.248021 9.079316 9.043825 41 H 4.991041 9.457229 5.975586 6.635575 6.636034 42 H 4.936254 6.251970 2.347079 3.314611 4.082682 43 H 3.887993 6.759395 3.898364 2.544690 3.487666 6 7 8 9 10 6 N 0.000000 7 N 2.271040 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042716 6.975711 6.046540 0.000000 10 N 15.604193 14.415245 13.558711 7.627204 0.000000 11 C 1.365008 1.324006 2.093188 8.056275 15.578967 12 C 1.323964 2.218376 1.352403 6.813394 14.343834 13 C 3.612939 2.449209 1.449439 4.672430 12.126283 14 C 4.389468 3.429797 2.506155 3.796687 11.414082 15 C 4.561727 3.364024 2.991237 4.690262 12.130318 16 C 4.559070 3.911229 3.606979 5.629820 12.995653 17 C 5.285666 4.542827 4.603164 6.675157 13.792117 18 C 5.985739 4.767895 5.096631 6.924532 13.775732 19 C 5.954118 4.300297 4.656410 6.202710 12.992756 20 C 5.277353 3.567921 3.633449 5.089212 12.183593 21 C 5.813539 4.649455 3.793860 2.386358 9.960288 22 C 6.771525 5.875914 4.860923 1.345559 8.930309 23 C 8.486050 8.008171 6.824964 2.312188 7.791465 24 C 8.899073 8.060830 7.015428 1.344615 6.877574 25 C 10.322875 9.370688 8.380669 2.445979 5.401906 26 C 11.314856 10.536070 9.466614 3.729233 4.841900 27 C 12.636103 11.760731 10.736340 4.874189 3.516092 28 C 13.052870 11.950903 11.042495 5.079245 2.596649 29 C 12.209715 10.942505 10.132749 4.231344 3.518321 30 C 10.839696 9.619436 8.780268 2.843517 4.842758 31 C 14.458703 13.304493 12.426850 6.480444 1.163779 32 H 2.156236 2.102619 3.135897 9.013523 16.504403 33 H 2.152549 3.245284 2.138264 6.592726 14.026006 34 H 4.371897 4.263249 3.727246 5.830102 13.219921 35 H 6.820131 5.663086 6.104582 7.853568 14.456881 36 H 6.326281 4.811133 4.210937 2.560401 9.753785 37 H 9.199685 8.902748 7.668547 3.347634 7.725285 38 H 11.156944 10.593081 9.439412 4.087052 5.639692 39 H 13.427728 12.661968 11.590199 5.836329 3.498259 40 H 12.710794 11.289078 10.585001 4.868409 3.501307 41 H 10.255357 8.880171 8.146197 2.482549 5.659258 42 H 4.218602 2.507994 2.056759 4.781486 12.001852 43 H 3.991076 3.241993 2.081441 4.534110 11.810694 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486254 2.533908 0.000000 14 C 4.368890 3.300485 1.559186 0.000000 15 C 4.253900 3.831400 2.579220 1.572835 0.000000 16 C 4.426408 4.041139 3.615838 2.579691 1.401520 17 C 4.943269 5.052841 4.761746 3.852965 2.405048 18 C 5.342429 5.808407 5.145226 4.385627 2.812828 19 C 5.165467 5.636460 4.464312 3.873201 2.429326 20 C 4.618713 4.717042 3.186306 2.597805 1.398667 21 C 5.724486 4.674081 2.501949 1.484952 2.454899 22 C 6.872535 5.536007 3.565941 2.581373 3.654801 23 C 8.859537 7.188323 5.634835 4.761861 5.902404 24 C 9.065541 7.620373 5.681686 4.817342 5.814896 25 C 10.430753 9.046986 7.002471 6.188819 7.092447 26 C 11.536760 10.013443 8.125904 7.328419 8.305402 27 C 12.805353 11.338369 9.363384 8.590364 9.504151 28 C 13.078282 11.785489 9.624945 8.875654 9.659320 29 C 12.119705 10.982898 8.702573 7.966331 8.643742 30 C 10.775130 9.611831 7.359312 6.590314 7.310820 31 C 14.453971 13.195345 10.999717 10.272770 11.015676 32 H 1.081413 3.140656 4.474184 5.328181 5.010969 33 H 3.156729 1.079714 2.864310 3.405802 4.218129 34 H 4.563647 3.811236 3.851369 2.806162 2.181072 35 H 6.131785 6.766768 6.218726 5.470228 3.897648 36 H 6.011409 5.288134 2.910351 2.196504 2.686216 37 H 9.681425 7.902878 6.546484 5.709527 6.866754 38 H 11.505537 9.845817 8.170959 7.376244 8.443184 39 H 13.667883 12.118497 10.242955 9.477315 10.434689 40 H 12.512571 11.525058 9.153738 8.457659 9.013047 41 H 10.079118 9.077561 6.727489 5.979885 6.576698 42 H 3.757473 3.344261 1.087172 2.182843 2.840047 43 H 4.117683 2.779120 1.092323 2.161196 3.509829 16 17 18 19 20 16 C 0.000000 17 C 1.390189 0.000000 18 C 2.440466 1.399191 0.000000 19 C 2.797593 2.391377 1.385075 0.000000 20 C 2.399577 2.730542 2.382667 1.369638 0.000000 21 C 3.576982 4.713254 5.020342 4.300984 3.022212 22 C 4.541160 5.715985 6.141278 5.528723 4.325331 23 C 6.509217 7.707980 8.309958 7.854938 6.713630 24 C 6.611308 7.702637 8.075385 7.454577 6.353158 25 C 7.920237 8.923283 9.176340 8.493884 7.468851 26 C 9.044359 10.083373 10.429633 9.816412 8.783465 27 C 10.273320 11.250170 11.506010 10.848416 9.870934 28 C 10.515227 11.391658 11.477514 10.726116 9.828835 29 C 9.571479 10.384271 10.356086 9.533986 8.677840 30 C 8.243103 9.112614 9.152311 8.348935 7.425038 31 C 11.877804 12.706709 12.731489 11.960250 11.114860 32 H 5.087224 5.351182 5.606611 5.500336 5.185005 33 H 4.361886 5.515600 6.418029 6.296395 5.292703 34 H 1.082559 2.132734 3.405270 3.878772 3.400587 35 H 3.405925 2.144665 1.089081 2.178987 3.387595 36 H 3.964247 4.880772 4.878825 3.926181 2.709384 37 H 7.371404 8.576932 9.256426 8.870229 7.743236 38 H 9.086255 10.192697 10.676215 10.151864 9.077733 39 H 11.152712 12.153601 12.469851 11.854833 10.866527 40 H 9.986053 10.702058 10.534337 9.648246 8.882079 41 H 7.580045 8.381661 8.308234 7.432003 6.546587 42 H 4.074856 5.032321 5.118664 4.192692 2.940475 43 H 4.482600 5.720770 6.186413 5.510987 4.196085 21 22 23 24 25 21 C 0.000000 22 C 1.383848 0.000000 23 C 3.810657 2.441815 0.000000 24 C 3.543653 2.237423 1.405702 0.000000 25 C 4.823914 3.621776 2.560666 1.475880 0.000000 26 C 6.047122 4.751622 3.027779 2.515495 1.405306 27 C 7.247894 6.011638 4.415787 3.788086 2.428560 28 C 7.444112 6.358720 5.234150 4.280953 2.805259 29 C 6.494453 5.570485 4.984768 3.769470 2.428636 30 C 5.125405 4.183183 3.807466 2.488279 1.405960 31 C 8.826779 7.775683 6.641564 5.713804 4.238128 32 H 6.658263 7.859035 9.903623 10.065868 11.412109 33 H 4.676653 5.290546 6.628677 7.233902 8.680897 34 H 3.900080 4.641456 6.315749 6.645765 8.019146 35 H 6.055931 7.137884 9.257547 8.990455 10.031520 36 H 1.084014 2.088847 4.474898 3.881183 4.940368 37 H 4.857232 3.504364 1.080702 2.238431 2.945257 38 H 6.231259 4.867205 2.720371 2.752462 2.169678 39 H 8.182632 6.899812 5.067669 4.662869 3.411186 40 H 6.973245 6.210176 5.929860 4.636715 3.411771 41 H 4.495920 3.794621 4.083855 2.679363 2.152532 42 H 2.707144 3.894179 6.110732 5.916420 7.111166 43 H 2.761382 3.462393 5.198029 5.366393 6.681245 26 27 28 29 30 26 C 0.000000 27 C 1.388788 0.000000 28 C 2.417217 1.405061 0.000000 29 C 2.796879 2.433377 1.405719 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457564 1.432870 2.459359 3.727147 32 H 12.548888 13.801618 14.027193 13.025785 11.695119 33 H 9.533908 10.886926 11.449824 10.757182 9.387016 34 H 9.029089 10.313177 10.695040 9.864074 8.515704 35 H 11.281020 12.312603 12.231740 11.093787 9.943654 36 H 6.273112 7.347559 7.337883 6.240109 4.937737 37 H 2.890348 4.226981 5.280511 5.317289 4.326335 38 H 1.084014 2.131173 3.391391 3.880764 3.412673 39 H 2.149501 1.084024 2.161036 3.415386 3.880604 40 H 3.881056 3.415200 2.161392 1.084187 2.149381 41 H 3.401211 3.879780 3.401363 2.146778 1.083233 42 H 8.320836 9.472158 9.582001 8.556702 7.267701 43 H 7.697748 8.948632 9.306160 8.490054 7.162915 31 32 33 34 35 31 C 0.000000 32 H 15.389240 0.000000 33 H 12.870367 4.171377 0.000000 34 H 12.084540 5.295380 3.910315 0.000000 35 H 13.443103 6.251016 7.400135 4.271273 0.000000 36 H 8.658033 6.852360 5.459341 4.524356 5.861356 37 H 6.615322 10.740466 7.238297 7.070791 10.189673 38 H 4.586823 12.546406 9.263280 8.942527 11.555361 39 H 2.679385 14.682748 11.601473 11.124710 13.277800 40 H 2.681494 13.369433 11.386104 10.378717 11.214761 41 H 4.603275 10.954205 8.964126 7.966080 9.085834 42 H 10.907204 4.601004 3.844282 4.544859 6.154183 43 H 10.682723 5.144573 2.778947 4.540881 7.267794 36 37 38 39 40 36 H 0.000000 37 H 5.552806 0.000000 38 H 6.629339 2.217141 0.000000 39 H 8.348475 4.667308 2.452573 0.000000 40 H 6.561478 6.342216 4.964908 4.310447 0.000000 41 H 4.129152 4.812384 4.307354 4.963802 2.478299 42 H 2.691807 7.084825 8.496407 10.405355 8.891325 43 H 3.311836 6.029366 7.664752 9.771593 9.018859 41 42 43 41 H 0.000000 42 H 6.528796 0.000000 43 H 6.651387 1.781653 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098640 0.0578033 0.0546340 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5278171407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000197 -0.000113 0.000056 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2029 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2918 2747. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 0.000000247 0.000000761 -0.000000518 2 9 -0.000000946 0.000000705 -0.000000186 3 9 -0.000002306 -0.000000974 -0.000002321 4 8 0.000000992 0.000000471 -0.000000048 5 1 -0.000002149 0.000000112 -0.000000652 6 7 -0.000002400 0.000000019 -0.000001927 7 7 -0.000000898 0.000000992 0.000000293 8 7 0.000000244 -0.000000822 -0.000002026 9 7 0.000000067 0.000000958 0.000001036 10 7 0.000001787 -0.000000775 -0.000000241 11 6 0.000000495 -0.000001210 0.000001165 12 6 -0.000000554 0.000000461 0.000001295 13 6 -0.000000057 0.000000861 -0.000000037 14 6 -0.000002224 -0.000000558 0.000000640 15 6 -0.000000699 0.000000563 -0.000001416 16 6 0.000000059 -0.000000590 0.000000910 17 6 0.000000088 0.000002956 0.000001769 18 6 -0.000000654 -0.000000413 0.000000081 19 6 -0.000001496 0.000000260 -0.000001058 20 6 0.000004606 0.000001799 0.000004005 21 6 0.000000792 -0.000000213 0.000000070 22 6 0.000000185 -0.000002156 -0.000000107 23 6 -0.000000666 -0.000000770 -0.000000527 24 6 0.000000588 0.000000420 -0.000000055 25 6 0.000000837 0.000000112 -0.000000735 26 6 0.000000109 0.000000106 0.000000850 27 6 0.000000889 -0.000000209 -0.000000895 28 6 0.000001278 -0.000000504 -0.000000269 29 6 0.000000943 -0.000000910 0.000000645 30 6 0.000000624 -0.000000154 0.000000232 31 6 0.000000393 0.000000306 0.000001343 32 1 -0.000000686 -0.000000040 -0.000000422 33 1 -0.000000752 -0.000000793 -0.000000798 34 1 -0.000000819 0.000000311 -0.000000812 35 1 0.000000237 0.000001501 0.000000429 36 1 -0.000000111 -0.000000149 0.000000716 37 1 -0.000000306 -0.000000352 -0.000000019 38 1 0.000000215 -0.000000789 -0.000000367 39 1 0.000000585 -0.000000608 0.000000264 40 1 0.000001144 0.000000006 0.000000480 41 1 0.000000750 -0.000000097 0.000000254 42 1 -0.000000404 0.000000069 -0.000000468 43 1 -0.000000027 -0.000000661 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003619 RMS 0.000000511 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.31D-10 DEPred=-7.52D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.77D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00065 0.00245 0.00347 0.00748 0.00997 Eigenvalues --- 0.01197 0.01478 0.01481 0.01624 0.01733 Eigenvalues --- 0.01751 0.01763 0.01948 0.02015 0.02018 Eigenvalues --- 0.02045 0.02083 0.02088 0.02115 0.02127 Eigenvalues --- 0.02130 0.02146 0.02159 0.02165 0.02228 Eigenvalues --- 0.02246 0.02292 0.02337 0.02418 0.02450 Eigenvalues --- 0.02483 0.03648 0.04415 0.04801 0.05504 Eigenvalues --- 0.05766 0.06379 0.06478 0.07375 0.07576 Eigenvalues --- 0.08150 0.08200 0.09490 0.12534 0.13145 Eigenvalues --- 0.15477 0.15765 0.15931 0.15972 0.15990 Eigenvalues --- 0.15999 0.16005 0.16010 0.16026 0.16130 Eigenvalues --- 0.16295 0.17211 0.19306 0.21328 0.22040 Eigenvalues --- 0.22728 0.22989 0.23292 0.23673 0.23878 Eigenvalues --- 0.23900 0.24056 0.24343 0.24766 0.25011 Eigenvalues --- 0.25036 0.25099 0.25276 0.25663 0.25802 Eigenvalues --- 0.26736 0.28250 0.31226 0.32838 0.33521 Eigenvalues --- 0.34420 0.34686 0.35013 0.35109 0.35293 Eigenvalues --- 0.35379 0.35397 0.35524 0.35564 0.35710 Eigenvalues --- 0.35897 0.35957 0.36371 0.37103 0.38744 Eigenvalues --- 0.38889 0.39942 0.40659 0.41220 0.41919 Eigenvalues --- 0.42485 0.43502 0.44311 0.44587 0.45052 Eigenvalues --- 0.45391 0.45918 0.46051 0.46108 0.47942 Eigenvalues --- 0.48459 0.50001 0.50328 0.50751 0.50917 Eigenvalues --- 0.52497 0.53580 0.54014 0.54915 0.55411 Eigenvalues --- 0.58779 0.64398 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.06275110D-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: 0.85783 0.14217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015963 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38263 -0.00000 -0.00000 -0.00000 -0.00000 3.38263 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 0.00000 -0.00000 0.00000 0.00000 2.56191 R4 2.61155 -0.00000 0.00000 -0.00001 -0.00001 2.61154 R5 1.83142 0.00000 -0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 -0.00000 0.00001 0.00001 2.68267 R7 2.57949 -0.00000 -0.00000 0.00000 -0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 0.00000 0.00000 2.57727 R10 2.50201 0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 -0.00000 0.00000 0.00000 2.73905 R13 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 -0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94643 0.00000 -0.00000 0.00001 0.00001 2.94644 R19 2.05446 0.00000 -0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00002 -0.00001 2.97222 R22 2.80615 -0.00000 -0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 -0.00000 0.00000 0.00000 2.64310 R25 2.62708 0.00000 -0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R27 2.64409 -0.00000 0.00000 -0.00001 -0.00001 2.64408 R28 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 0.00000 -0.00000 0.00000 0.00000 2.05807 R30 2.58824 0.00000 -0.00000 0.00000 0.00000 2.58824 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 -0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 -0.00000 0.00000 0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65688 0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 -0.00000 -0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R46 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04702 A1 1.55048 -0.00000 -0.00000 0.00000 -0.00000 1.55048 A2 1.90734 -0.00000 0.00000 -0.00001 -0.00001 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 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-2.39887 0.00000 -0.00001 0.00009 0.00008 -2.39879 D23 -1.32038 0.00000 -0.00001 0.00009 0.00008 -1.32031 D24 2.84682 0.00000 -0.00001 0.00009 0.00008 2.84690 D25 0.77210 0.00000 -0.00001 0.00009 0.00008 0.77218 D26 0.01021 -0.00000 -0.00000 0.00001 0.00001 0.01022 D27 -3.08575 -0.00000 0.00000 0.00000 0.00000 -3.08574 D28 -0.00973 -0.00000 -0.00000 -0.00001 -0.00001 -0.00974 D29 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14033 D30 1.12819 -0.00000 -0.00001 -0.00006 -0.00007 1.12812 D31 -0.98154 0.00000 -0.00001 -0.00005 -0.00006 -0.98159 D32 -3.04441 -0.00000 -0.00000 -0.00008 -0.00009 -3.04449 D33 -3.06266 -0.00000 -0.00001 -0.00007 -0.00007 -3.06274 D34 1.11080 0.00000 -0.00001 -0.00005 -0.00006 1.11074 D35 -0.95207 -0.00000 -0.00000 -0.00009 -0.00009 -0.95216 D36 -0.97682 0.00000 -0.00001 -0.00006 -0.00007 -0.97689 D37 -3.08655 0.00000 -0.00001 -0.00005 -0.00006 -3.08660 D38 1.13377 -0.00000 -0.00000 -0.00008 -0.00008 1.13368 D39 -0.04042 0.00000 0.00001 -0.00002 -0.00002 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-3.03823 D58 0.06177 0.00000 0.00000 0.00000 0.00000 0.06177 D59 -3.13913 -0.00000 -0.00000 -0.00000 -0.00000 -3.13914 D60 -0.04980 0.00000 -0.00000 0.00001 0.00001 -0.04979 D61 0.05606 -0.00000 0.00000 -0.00001 -0.00001 0.05606 D62 -3.13779 0.00000 0.00000 0.00001 0.00001 -3.13778 D63 -3.11613 0.00000 0.00000 -0.00000 0.00000 -3.11612 D64 0.07931 -0.00000 0.00000 -0.00001 -0.00001 0.07930 D65 0.07844 -0.00000 0.00000 -0.00001 -0.00001 0.07843 D66 -3.00931 -0.00000 0.00000 -0.00002 -0.00002 -3.00933 D67 -0.03632 0.00000 -0.00000 0.00001 0.00001 -0.03631 D68 3.04886 0.00000 -0.00000 0.00002 0.00002 3.04888 D69 3.06567 -0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03342 D71 0.06674 -0.00000 0.00001 -0.00006 -0.00006 0.06668 D72 -3.12681 -0.00000 0.00001 -0.00005 -0.00005 -3.12686 D73 -3.07672 0.00000 0.00001 -0.00003 -0.00003 -3.07674 D74 0.01292 0.00000 0.00000 -0.00002 -0.00002 0.01290 D75 0.00475 0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 -0.00000 0.00000 0.00000 3.13736 D77 -3.13037 0.00000 0.00000 0.00001 0.00002 -3.13035 D78 0.00224 -0.00000 0.00000 0.00001 0.00002 0.00225 D79 -3.09391 -0.00000 0.00003 0.00009 0.00012 -3.09379 D80 0.04786 0.00000 0.00003 0.00009 0.00012 0.04798 D81 0.05715 0.00000 0.00003 0.00009 0.00012 0.05728 D82 -3.08426 0.00000 0.00003 0.00009 0.00012 -3.08414 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 -0.00000 0.00000 0.00001 0.00001 -3.13540 D87 3.13956 -0.00000 -0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 0.00000 -0.00000 -0.00001 -0.00001 3.13681 D94 -0.00336 0.00000 -0.00000 -0.00000 -0.00001 -0.00337 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000770 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-3.376023D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178025 5.330344 7.730167 2 9 0 -0.352878 7.443838 1.380183 3 9 0 2.909348 10.176726 4.807717 4 8 0 2.680672 5.922044 5.015073 5 1 0 1.731729 5.729145 4.975710 6 7 0 5.250027 6.054528 1.654417 7 7 0 4.961453 8.133650 2.521367 8 7 0 4.759887 7.181822 3.477105 9 7 0 1.859487 7.716630 8.755518 10 7 0 -0.060396 9.160713 15.994505 11 6 0 5.251139 7.404837 1.454641 12 6 0 4.933721 5.954571 2.936152 13 6 0 4.386093 7.547850 4.828837 14 6 0 2.869964 7.325299 5.116751 15 6 0 1.982076 8.111221 4.083421 16 6 0 1.173045 7.414141 3.175785 17 6 0 0.426728 8.133116 2.249116 18 6 0 0.412361 9.532121 2.231648 19 6 0 1.241756 10.210103 3.109644 20 6 0 2.015696 9.506621 3.993975 21 6 0 2.515086 7.838578 6.464226 22 6 0 2.177173 7.115208 7.594528 23 6 0 1.755425 5.489088 9.366622 24 6 0 1.630067 6.836787 9.746088 25 6 0 1.269226 7.314868 11.094958 26 6 0 1.078593 6.424702 12.165543 27 6 0 0.736713 6.894711 13.426868 28 6 0 0.579634 8.274742 13.639084 29 6 0 0.769768 9.174074 12.575554 30 6 0 1.111091 8.693853 11.318826 31 6 0 0.226541 8.763767 14.938814 32 1 0 5.477202 7.862201 0.501138 33 1 0 4.820174 5.044603 3.506106 34 1 0 1.146695 6.332597 3.136998 35 1 0 -0.286013 10.036921 1.565652 36 1 0 2.515874 8.915235 6.590311 37 1 0 1.611075 4.610619 9.979299 38 1 0 1.198853 5.356436 12.026138 39 1 0 0.592173 6.201103 14.247310 40 1 0 0.648935 10.238922 12.739746 41 1 0 1.258202 9.382205 10.495465 42 1 0 4.637821 8.596690 4.964891 43 1 0 4.954757 6.938766 5.535101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155042 0.000000 3 F 5.706397 5.464319 0.000000 4 O 2.823916 4.972998 4.265865 0.000000 5 H 2.818733 4.495952 4.603910 0.969150 0.000000 6 N 6.846632 5.779095 5.693382 4.232392 4.849256 7 N 6.537400 5.479075 3.689538 4.038778 4.715566 8 N 5.308721 5.532279 3.763572 2.876720 3.677748 9 N 2.616710 7.704839 4.768587 4.229163 4.272396 10 N 9.379847 14.717731 11.618773 11.770742 11.679093 11 C 7.289017 5.604647 4.940695 4.634937 5.252820 12 C 5.564720 5.708510 5.042562 3.065812 3.803074 13 C 4.267389 5.861901 3.015330 2.363554 3.221010 14 C 3.359846 4.935859 2.868396 1.419610 1.965497 15 C 4.590254 3.633856 2.377130 2.479619 2.556001 16 C 5.108287 2.356589 3.648264 2.807538 2.528057 17 C 6.400351 1.355705 4.109280 4.197573 3.862179 18 C 7.141864 2.381493 3.645078 5.091694 4.871678 19 C 6.785122 3.631269 2.380216 4.908013 4.878654 20 C 5.605959 4.086212 1.381966 3.786031 3.913281 21 C 2.829745 5.850516 2.892473 2.408437 2.697969 22 C 1.790011 6.717681 4.204199 2.886302 2.996297 23 C 1.697579 8.488180 6.639963 4.469845 4.397533 24 C 2.575571 8.619104 6.097481 4.931839 4.898338 25 C 4.010744 9.850113 7.099975 6.395088 6.338267 26 C 4.698822 10.927568 8.459726 7.344968 7.252867 27 C 6.080873 12.108318 9.475322 8.688116 8.588985 28 C 6.792616 12.322364 9.329425 9.182762 9.102826 29 C 6.343124 11.383777 8.119262 8.449150 8.399436 30 C 5.032893 10.123358 6.915721 7.062848 7.029211 31 C 8.219567 13.635044 10.575115 10.610316 10.523211 32 H 8.339888 5.910802 5.522456 5.653353 6.212914 33 H 4.990521 6.085750 5.628866 2.761223 3.488098 34 H 4.813041 2.563196 4.547040 2.459432 2.021703 35 H 8.137849 2.600566 4.554213 6.134487 5.852924 36 H 3.776884 6.127004 2.218969 3.386402 3.656909 37 H 2.428586 9.264396 7.707939 5.244751 5.128504 38 H 4.406226 10.959082 8.846841 7.188236 7.080353 39 H 6.763601 12.961500 10.501467 9.469631 9.353283 40 H 7.178310 11.741201 8.248056 9.079316 9.043826 41 H 4.991044 9.457336 5.975619 6.635573 6.636020 42 H 4.936230 6.251902 2.347091 3.314616 4.082683 43 H 3.887876 6.759396 3.898355 2.544723 3.487694 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363834 0.000000 9 N 8.042635 6.975725 6.046485 0.000000 10 N 15.604073 14.415244 13.558629 7.627205 0.000000 11 C 1.365008 1.324006 2.093186 8.056260 15.578932 12 C 1.323965 2.218378 1.352403 6.813281 14.343679 13 C 3.612940 2.449208 1.449440 4.672371 12.126200 14 C 4.389455 3.429837 2.506160 3.796686 11.414082 15 C 4.561749 3.364105 2.991260 4.690333 12.130418 16 C 4.559045 3.911265 3.606966 5.629931 12.995825 17 C 5.285680 4.542890 4.603171 6.675292 13.792352 18 C 5.985806 4.768008 5.096672 6.924671 13.775982 19 C 5.954220 4.300450 4.656475 6.202813 12.992939 20 C 5.277441 3.568068 3.633515 5.089279 12.183699 21 C 5.813519 4.649507 3.793857 2.386357 9.960289 22 C 6.771439 5.875917 4.860866 1.345560 8.930309 23 C 8.485874 8.008111 6.824847 2.312189 7.791461 24 C 8.898943 8.060806 7.015339 1.344614 6.877572 25 C 10.322744 9.370668 8.380579 2.445977 5.401906 26 C 11.314665 10.535997 9.466473 3.729228 4.841901 27 C 12.635921 11.760669 10.736207 4.874185 3.516093 28 C 13.052745 11.950894 11.042409 5.079245 2.596650 29 C 12.209648 10.942549 10.132714 4.231348 3.518320 30 C 10.839632 9.619481 8.780236 2.843521 4.842758 31 C 14.458582 13.304489 12.426768 6.480445 1.163779 32 H 2.156234 2.102619 3.135895 9.013537 16.504410 33 H 2.152550 3.245286 2.138266 6.592551 14.025778 34 H 4.371808 4.263235 3.727200 5.830214 13.220091 35 H 6.820196 5.663191 6.104617 7.853731 14.457193 36 H 6.326317 4.811240 4.210981 2.560394 9.753783 37 H 9.199483 8.902670 7.668417 3.347634 7.725275 38 H 11.156699 10.592958 9.439225 4.087042 5.639696 39 H 13.427510 12.661875 11.590037 5.836325 3.498260 40 H 12.710772 11.289165 10.585004 4.868415 3.501305 41 H 10.255351 8.880270 8.146217 2.482558 5.659258 42 H 4.218604 2.507978 2.056759 4.781475 12.001822 43 H 3.991086 3.241972 2.081441 4.533967 11.810501 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486253 2.533908 0.000000 14 C 4.368910 3.300455 1.559189 0.000000 15 C 4.253967 3.831393 2.579211 1.572829 0.000000 16 C 4.426429 4.041096 3.615818 2.579685 1.401519 17 C 4.943330 5.052827 4.761729 3.852960 2.405049 18 C 5.342551 5.808433 5.145219 4.385624 2.812833 19 C 5.165627 5.636511 4.464311 3.873195 2.429325 20 C 4.618853 4.717088 3.186309 2.597801 1.398668 21 C 5.724514 4.674034 2.501937 1.484952 2.454927 22 C 6.872508 5.535893 3.565887 2.581370 3.654856 23 C 8.859432 7.188128 5.634749 4.761855 5.902471 24 C 9.065481 7.620215 5.681606 4.817338 5.814972 25 C 10.430697 9.046826 7.002386 6.188815 7.092531 26 C 11.536647 10.013226 8.125778 7.328407 8.305500 27 C 12.805252 11.338160 9.363263 8.590355 9.504253 28 C 13.078239 11.785331 9.624861 8.875653 9.659414 29 C 12.119719 10.982795 8.702530 7.966337 8.643823 30 C 10.775143 9.611733 7.359275 6.590319 7.310894 31 C 14.453934 13.195190 10.999635 10.272770 11.015774 32 H 1.081414 3.140655 4.474183 5.328212 5.011055 33 H 3.156729 1.079714 2.864313 3.405741 4.218085 34 H 4.563604 3.811143 3.851345 2.806160 2.181074 35 H 6.131903 6.766792 6.218716 5.470227 3.897654 36 H 6.011496 5.288137 2.910369 2.196509 2.686238 37 H 9.681297 7.902665 6.546396 5.709523 6.866821 38 H 11.505369 9.845550 8.170798 7.376222 8.443284 39 H 13.667747 12.118256 10.242811 9.477302 10.434799 40 H 12.512630 11.524996 9.153726 8.457672 9.013120 41 H 10.079187 9.077518 6.727498 5.979899 6.576754 42 H 3.757463 3.344269 1.087173 2.182846 2.840009 43 H 4.117671 2.779140 1.092323 2.161201 3.509823 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797588 2.391370 1.385075 0.000000 20 C 2.399577 2.730543 2.382673 1.369639 0.000000 21 C 3.577020 4.713295 5.020385 4.301014 3.022234 22 C 4.541247 5.716084 6.141377 5.528794 4.325380 23 C 6.509336 7.708126 8.310102 7.855037 6.713691 24 C 6.611437 7.702797 8.075546 7.454692 6.353230 25 C 7.920380 8.923467 9.176530 8.494021 7.468934 26 C 9.044538 10.083607 10.429870 9.816577 8.783559 27 C 10.273504 11.250417 11.506263 10.848594 9.871035 28 C 10.515389 11.391875 11.477743 10.726282 9.828934 29 C 9.571607 10.384440 10.356270 9.534127 8.677928 30 C 8.243217 9.112762 9.152471 8.349058 7.425117 31 C 11.877972 12.706937 12.731731 11.960427 11.114964 32 H 5.087265 5.351272 5.606774 5.500541 5.185176 33 H 4.361808 5.515551 6.418013 6.296400 5.292705 34 H 1.082559 2.132734 3.405269 3.878767 3.400588 35 H 3.405929 2.144666 1.089081 2.178986 3.387600 36 H 3.964273 4.880800 4.878858 3.926207 2.709405 37 H 7.371527 8.577085 9.256576 8.870331 7.743298 38 H 9.086450 10.192953 10.676467 10.152034 9.077826 39 H 11.152916 12.153876 12.470130 11.855026 10.866635 40 H 9.986162 10.702201 10.534498 9.648375 8.882163 41 H 7.580121 8.381756 8.308344 7.432095 6.546652 42 H 4.074801 5.032260 5.118610 4.192649 2.940441 43 H 4.482600 5.720770 6.186409 5.510977 4.196073 21 22 23 24 25 21 C 0.000000 22 C 1.383847 0.000000 23 C 3.810655 2.441814 0.000000 24 C 3.543651 2.237422 1.405703 0.000000 25 C 4.823911 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751616 3.027777 2.515491 1.405307 27 C 7.247887 6.011633 4.415784 3.788083 2.428560 28 C 7.444112 6.358719 5.234146 4.280951 2.805258 29 C 6.494460 5.570488 4.984765 3.769469 2.428635 30 C 5.125411 4.183187 3.807464 2.488279 1.405960 31 C 8.826781 7.775684 6.641562 5.713803 4.238128 32 H 6.658312 7.859031 9.903539 10.065835 11.412084 33 H 4.676559 5.290374 6.628416 7.233678 8.680670 34 H 3.900119 4.641545 6.315875 6.645896 8.019290 35 H 6.055980 7.137999 9.257720 8.990648 10.031751 36 H 1.084014 2.088843 4.474893 3.881177 4.940360 37 H 4.857231 3.504364 1.080703 2.238431 2.945254 38 H 6.231241 4.867192 2.720367 2.752455 2.169678 39 H 8.182623 6.899806 5.067666 4.662865 3.411186 40 H 6.973257 6.210183 5.929858 4.636715 3.411771 41 H 4.495934 3.794630 4.083855 2.679366 2.152533 42 H 2.707165 3.894171 6.110698 5.916392 7.111134 43 H 2.761328 3.462275 5.197869 5.366226 6.681064 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433376 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726695 2.457566 1.432871 2.459359 3.727148 32 H 12.548805 13.801549 14.027188 13.025838 11.695168 33 H 9.533622 10.886647 11.449595 10.757007 9.386849 34 H 9.029272 10.313364 10.695200 9.864198 8.515816 35 H 11.281310 12.312915 12.232023 11.094013 9.943849 36 H 6.273097 7.347546 7.337879 6.240114 4.937741 37 H 2.890346 4.226975 5.280502 5.317279 4.326328 38 H 1.084015 2.131175 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880605 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146779 1.083234 42 H 8.320758 9.472086 9.581970 8.556716 7.267720 43 H 7.697511 8.948398 9.305970 8.489918 7.162792 31 32 33 34 35 31 C 0.000000 32 H 15.389242 0.000000 33 H 12.870139 4.171376 0.000000 34 H 12.084707 5.295351 3.910195 0.000000 35 H 13.443404 6.251179 7.400118 4.271275 0.000000 36 H 8.658031 6.852472 5.459296 4.524382 5.861394 37 H 6.615314 10.740356 7.238017 7.070922 10.189855 38 H 4.586827 12.546265 9.262946 8.942730 11.555671 39 H 2.679387 14.682643 11.601162 11.124919 13.278146 40 H 2.681492 13.369536 11.385970 10.378820 11.214959 41 H 4.603276 10.954311 8.964016 7.966152 9.085968 42 H 10.907174 4.600992 3.844298 4.544807 6.154123 43 H 10.682532 5.144557 2.778990 4.540890 7.267789 36 37 38 39 40 36 H 0.000000 37 H 5.552803 0.000000 38 H 6.629314 2.217143 0.000000 39 H 8.348459 4.667304 2.452576 0.000000 40 H 6.561491 6.342206 4.964909 4.310447 0.000000 41 H 4.129168 4.812378 4.307354 4.963804 2.478300 42 H 2.691862 7.084789 8.496291 10.405259 8.891373 43 H 3.311804 6.029210 7.664473 9.771330 9.018761 41 42 43 41 H 0.000000 42 H 6.528867 0.000000 43 H 6.651325 1.781656 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098634 0.0578031 0.0546334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5243134257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000147 0.000089 -0.000059 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3427 2716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3110 3032. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 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 0.000000604 0.000000412 -0.000000618 2 9 -0.000001010 0.000000738 -0.000000003 3 9 -0.000000625 -0.000000110 -0.000000588 4 8 -0.000001289 0.000001152 0.000000992 5 1 -0.000000194 0.000000088 -0.000000372 6 7 -0.000001659 0.000000391 -0.000000790 7 7 -0.000001352 0.000000202 0.000000313 8 7 -0.000000522 0.000000185 -0.000000479 9 7 0.000000171 0.000000645 0.000001125 10 7 0.000001518 -0.000000411 0.000000565 11 6 0.000000446 -0.000001063 -0.000000673 12 6 -0.000000838 -0.000000132 0.000000235 13 6 0.000000681 -0.000000204 -0.000000427 14 6 0.000000134 -0.000002576 -0.000000084 15 6 -0.000001485 0.000002233 -0.000001464 16 6 -0.000000288 -0.000000134 0.000000548 17 6 -0.000000068 0.000001035 0.000000942 18 6 -0.000000514 0.000000840 0.000000245 19 6 -0.000000149 0.000000808 -0.000000155 20 6 0.000001703 -0.000000249 0.000001692 21 6 -0.000000062 0.000000931 0.000000458 22 6 -0.000000589 -0.000001905 -0.000000923 23 6 -0.000001072 -0.000000297 0.000000245 24 6 0.000001085 0.000000081 -0.000001172 25 6 0.000000458 -0.000000387 0.000000154 26 6 0.000000209 -0.000000258 0.000000545 27 6 0.000000792 -0.000000984 -0.000000316 28 6 0.000000994 0.000000096 0.000000506 29 6 0.000001039 -0.000000342 0.000000195 30 6 0.000000606 0.000000174 0.000000428 31 6 0.000000890 -0.000000502 -0.000000080 32 1 -0.000000738 0.000000147 -0.000000279 33 1 -0.000000703 -0.000000124 -0.000000962 34 1 -0.000000587 0.000000633 -0.000000365 35 1 0.000000127 0.000001133 0.000000533 36 1 0.000000354 -0.000000237 0.000000245 37 1 -0.000000244 -0.000000101 -0.000000257 38 1 0.000000123 -0.000000288 -0.000000135 39 1 0.000000594 -0.000000391 -0.000000001 40 1 0.000001217 -0.000000251 0.000000385 41 1 0.000000767 -0.000000212 0.000000339 42 1 -0.000000398 -0.000000389 -0.000000030 43 1 -0.000000126 -0.000000376 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001362 RMS 0.000000299 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.47D-10 DEPred=-3.38D-10 R= 7.31D-01 Trust test= 7.31D-01 RLast= 4.36D-04 DXMaxT set to 1.26D-01 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 --- 0.00068 0.00254 0.00421 0.00700 0.00985 Eigenvalues --- 0.01213 0.01477 0.01488 0.01618 0.01733 Eigenvalues --- 0.01755 0.01763 0.01948 0.02015 0.02018 Eigenvalues --- 0.02047 0.02083 0.02088 0.02104 0.02127 Eigenvalues --- 0.02130 0.02143 0.02159 0.02165 0.02219 Eigenvalues --- 0.02241 0.02300 0.02335 0.02419 0.02451 Eigenvalues --- 0.02493 0.03612 0.04608 0.04744 0.05488 Eigenvalues --- 0.05789 0.06434 0.06636 0.07326 0.07554 Eigenvalues --- 0.07952 0.08186 0.09508 0.12451 0.12960 Eigenvalues --- 0.14822 0.15756 0.15876 0.15972 0.15993 Eigenvalues --- 0.16000 0.16005 0.16008 0.16027 0.16115 Eigenvalues --- 0.16329 0.17024 0.19085 0.20832 0.22036 Eigenvalues --- 0.22769 0.22979 0.23180 0.23684 0.23881 Eigenvalues --- 0.23939 0.24011 0.24281 0.24817 0.25027 Eigenvalues --- 0.25041 0.25116 0.25483 0.25642 0.25793 Eigenvalues --- 0.26646 0.28098 0.31384 0.32775 0.33446 Eigenvalues --- 0.34424 0.34666 0.35014 0.35108 0.35295 Eigenvalues --- 0.35380 0.35398 0.35502 0.35564 0.35701 Eigenvalues --- 0.35892 0.35946 0.36350 0.37291 0.38677 Eigenvalues --- 0.39001 0.39907 0.40718 0.41217 0.41907 Eigenvalues --- 0.42433 0.42718 0.44345 0.44554 0.44969 Eigenvalues --- 0.45342 0.45896 0.46051 0.46114 0.47911 Eigenvalues --- 0.48351 0.49857 0.50358 0.50651 0.50872 Eigenvalues --- 0.52466 0.53327 0.53886 0.54923 0.55692 Eigenvalues --- 0.58795 0.64391 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.55441350D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71072 0.40472 -0.11545 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38263 -0.00000 0.00000 -0.00000 -0.00000 3.38263 R2 3.20796 0.00000 -0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 -0.00000 0.00000 0.00000 2.56191 R4 2.61154 -0.00000 0.00000 -0.00001 -0.00000 2.61153 R5 1.83143 -0.00000 -0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 -0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 -0.00000 0.00000 0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73905 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 0.00000 -0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 -0.00000 0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 -0.00000 0.00000 0.00000 2.06419 R21 2.97222 0.00000 0.00000 0.00000 0.00000 2.97222 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 0.00000 2.64849 R24 2.64310 -0.00000 -0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 -0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58824 0.00000 -0.00000 0.00000 0.00000 2.58824 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 -0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 -0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R40 2.65518 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 -0.00000 -0.00000 0.00000 -0.00000 2.62289 R45 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R46 2.04702 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 -0.00000 0.00000 0.00000 1.91136 A6 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A7 2.25924 0.00000 0.00000 -0.00000 -0.00000 2.25924 A8 1.96433 -0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 -0.00000 0.00000 0.00000 2.01135 A10 2.15028 0.00000 0.00000 -0.00000 0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21404 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 -0.00000 0.00000 0.00000 2.14139 A15 1.96810 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 -0.00000 -0.00000 -0.00000 1.87614 A17 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A18 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91398 A21 1.83125 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 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2.05065 A41 2.09040 -0.00000 -0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03608 0.00000 -0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 -0.00000 0.00000 -0.00000 2.09873 A51 2.23239 -0.00000 0.00000 -0.00000 0.00000 2.23239 A52 1.99683 0.00000 -0.00000 0.00000 0.00000 1.99683 A53 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 0.00000 2.12261 A56 2.08373 -0.00000 -0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 -0.00000 0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 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D22 -2.39879 0.00000 -0.00001 0.00001 -0.00000 -2.39879 D23 -1.32031 -0.00000 -0.00001 0.00001 -0.00000 -1.32031 D24 2.84690 0.00000 -0.00001 0.00002 0.00000 2.84690 D25 0.77218 0.00000 -0.00001 0.00002 0.00000 0.77218 D26 0.01022 -0.00000 -0.00000 -0.00000 -0.00001 0.01021 D27 -3.08574 -0.00000 -0.00000 -0.00000 -0.00001 -3.08575 D28 -0.00974 -0.00000 0.00000 -0.00000 0.00000 -0.00974 D29 3.14033 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12812 0.00000 0.00003 0.00003 0.00005 1.12817 D31 -0.98159 0.00000 0.00002 0.00003 0.00005 -0.98154 D32 -3.04449 0.00000 0.00003 0.00003 0.00006 -3.04444 D33 -3.06274 0.00000 0.00003 0.00003 0.00005 -3.06268 D34 1.11074 0.00000 0.00002 0.00003 0.00005 1.11079 D35 -0.95216 0.00000 0.00003 0.00002 0.00005 -0.95211 D36 -0.97689 0.00000 0.00002 0.00003 0.00005 -0.97684 D37 -3.08660 0.00000 0.00002 0.00003 0.00005 -3.08655 D38 1.13368 0.00000 0.00003 0.00003 0.00005 1.13374 D39 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 0.00000 0.00000 -0.00000 0.00000 1.99655 D42 -1.09274 0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 0.00000 1.00953 D45 0.12363 -0.00000 -0.00001 -0.00000 -0.00001 0.12362 D46 -3.01610 0.00000 -0.00001 -0.00000 -0.00001 -3.01611 D47 -1.91163 -0.00000 -0.00002 -0.00000 -0.00002 -1.91164 D48 1.23183 -0.00000 -0.00001 -0.00000 -0.00001 1.23181 D49 2.26540 0.00000 -0.00002 0.00000 -0.00001 2.26539 D50 -0.87433 0.00000 -0.00001 0.00000 -0.00001 -0.87434 D51 -3.11089 0.00000 0.00000 -0.00000 -0.00000 -3.11089 D52 -0.02493 -0.00000 0.00000 -0.00001 -0.00001 -0.02493 D53 -0.01961 -0.00000 0.00000 -0.00000 -0.00000 -0.01962 D54 3.06635 -0.00000 0.00000 -0.00001 -0.00001 3.06634 D55 0.05218 -0.00000 0.00000 -0.00001 -0.00000 0.05218 D56 -3.13099 -0.00000 -0.00000 0.00000 0.00000 -3.13099 D57 -3.03823 0.00000 0.00000 -0.00001 -0.00000 -3.03823 D58 0.06177 -0.00000 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0.00000 3.13736 D77 -3.13035 0.00000 -0.00001 0.00000 -0.00000 -3.13035 D78 0.00225 -0.00000 -0.00001 -0.00000 -0.00001 0.00225 D79 -3.09379 -0.00000 -0.00006 0.00002 -0.00004 -3.09383 D80 0.04798 -0.00000 -0.00006 0.00002 -0.00004 0.04794 D81 0.05728 0.00000 -0.00006 0.00002 -0.00004 0.05724 D82 -3.08414 0.00000 -0.00006 0.00002 -0.00004 -3.08418 D83 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D84 0.00637 -0.00000 -0.00001 0.00000 -0.00000 0.00636 D85 0.00204 -0.00000 -0.00000 -0.00000 -0.00000 0.00204 D86 -3.13540 -0.00000 -0.00001 0.00000 -0.00001 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D93 3.13681 0.00000 0.00001 -0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.247094D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178028 5.330329 7.730185 2 9 0 -0.352874 7.443782 1.380211 3 9 0 2.909367 10.176695 4.807709 4 8 0 2.680692 5.922013 5.015099 5 1 0 1.731750 5.729114 4.975728 6 7 0 5.249978 6.054637 1.654339 7 7 0 4.961436 8.133722 2.521389 8 7 0 4.759884 7.181851 3.477088 9 7 0 1.859508 7.716622 8.755528 10 7 0 -0.060411 9.160751 15.994494 11 6 0 5.251097 7.404955 1.454625 12 6 0 4.933700 5.954624 2.936075 13 6 0 4.386113 7.547820 4.828842 14 6 0 2.869985 7.325267 5.116766 15 6 0 1.982092 8.111185 4.083434 16 6 0 1.173057 7.414097 3.175807 17 6 0 0.426736 8.133066 2.249137 18 6 0 0.412368 9.532071 2.231658 19 6 0 1.241769 10.210059 3.109644 20 6 0 2.015715 9.506584 3.993976 21 6 0 2.515115 7.838555 6.464239 22 6 0 2.177192 7.115191 7.594541 23 6 0 1.755410 5.489082 9.366634 24 6 0 1.630068 6.836784 9.746097 25 6 0 1.269223 7.314873 11.094963 26 6 0 1.078519 6.424709 12.165537 27 6 0 0.736635 6.894726 13.426857 28 6 0 0.579623 8.274764 13.639080 29 6 0 0.769827 9.174094 12.575561 30 6 0 1.111153 8.693864 11.318838 31 6 0 0.226525 8.763798 14.938806 32 1 0 5.477144 7.862362 0.501138 33 1 0 4.820159 5.044630 3.505989 34 1 0 1.146709 6.332553 3.137022 35 1 0 -0.286006 10.036867 1.565661 36 1 0 2.515913 8.915212 6.590321 37 1 0 1.611046 4.610615 9.979312 38 1 0 1.198722 5.356438 12.026125 39 1 0 0.592039 6.201120 14.247290 40 1 0 0.649045 10.238947 12.739758 41 1 0 1.258318 9.382215 10.495484 42 1 0 4.637848 8.596653 4.964937 43 1 0 4.954785 6.938702 5.535070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155020 0.000000 3 F 5.706399 5.464319 0.000000 4 O 2.823907 4.972999 4.265868 0.000000 5 H 2.818728 4.495941 4.603911 0.969150 0.000000 6 N 6.846708 5.778998 5.693292 4.232438 4.849281 7 N 6.537425 5.479069 3.689442 4.038817 4.715590 8 N 5.308762 5.532250 3.763516 2.876753 3.677766 9 N 2.616711 7.704828 4.768589 4.229157 4.272400 10 N 9.379848 14.717703 11.618773 11.770734 11.679092 11 C 7.289066 5.604599 4.940589 4.634984 5.252848 12 C 5.564796 5.708429 5.042501 3.065852 3.803094 13 C 4.267399 5.861900 3.015329 2.363556 3.221011 14 C 3.359842 4.935860 2.868399 1.419609 1.965497 15 C 4.590245 3.633856 2.377130 2.479620 2.555998 16 C 5.108269 2.356589 3.648264 2.807539 2.528047 17 C 6.400332 1.355705 4.109279 4.197574 3.862169 18 C 7.141847 2.381493 3.645077 5.091695 4.871670 19 C 6.785111 3.631269 2.380215 4.908013 4.878649 20 C 5.605952 4.086213 1.381964 3.786032 3.913279 21 C 2.829743 5.850516 2.892477 2.408434 2.697975 22 C 1.790009 6.717671 4.204203 2.886296 2.996300 23 C 1.697579 8.488149 6.639965 4.469836 4.397526 24 C 2.575571 8.619081 6.097483 4.931831 4.898336 25 C 4.010745 9.850087 7.099976 6.395080 6.338265 26 C 4.698822 10.927518 8.459730 7.344959 7.252856 27 C 6.080873 12.108268 9.475325 8.688106 8.588975 28 C 6.792617 12.322336 9.329425 9.182754 9.102824 29 C 6.343124 11.383773 8.119259 8.449143 8.399444 30 C 5.032894 10.123358 6.915718 7.062842 7.029220 31 C 8.219568 13.635015 10.575114 10.610308 10.523210 32 H 8.339933 5.910760 5.522334 5.653401 6.212945 33 H 4.990623 6.085650 5.628827 2.761256 3.488112 34 H 4.813026 2.563194 4.547042 2.459436 2.021695 35 H 8.137833 2.600568 4.554211 6.134489 5.852917 36 H 3.776882 6.127013 2.218976 3.386402 3.656918 37 H 2.428586 9.264359 7.707941 5.244742 5.128495 38 H 4.406226 10.959012 8.846848 7.188226 7.080333 39 H 6.763601 12.961435 10.501472 9.469621 9.353267 40 H 7.178311 11.741214 8.248050 9.079310 9.043839 41 H 4.991045 9.457361 5.975613 6.635569 6.636038 42 H 4.936211 6.251934 2.347104 3.314615 4.082683 43 H 3.887901 6.759379 3.898383 2.544705 3.487682 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042659 6.975701 6.046494 0.000000 10 N 15.604110 14.415210 13.558641 7.627203 0.000000 11 C 1.365007 1.324006 2.093185 8.056252 15.578920 12 C 1.323965 2.218378 1.352402 6.813319 14.343733 13 C 3.612939 2.449207 1.449440 4.672375 12.126208 14 C 4.389450 3.429832 2.506158 3.796684 11.414079 15 C 4.561685 3.364072 2.991227 4.690327 12.130407 16 C 4.558978 3.911258 3.606942 5.629922 12.995806 17 C 5.285577 4.542866 4.603134 6.675281 13.792327 18 C 5.985676 4.767949 5.096619 6.924662 13.775959 19 C 5.954090 4.300365 4.656413 6.202808 12.992924 20 C 5.277338 3.567987 3.633458 5.089276 12.183691 21 C 5.813517 4.649481 3.793853 2.386356 9.960286 22 C 6.771469 5.875907 4.860881 1.345560 8.930308 23 C 8.485951 8.008127 6.824888 2.312190 7.791462 24 C 8.898992 8.060798 7.015362 1.344614 6.877573 25 C 10.322790 9.370652 8.380598 2.445976 5.401907 26 C 11.314739 10.536002 9.466512 3.729228 4.841901 27 C 12.635988 11.760666 10.736241 4.874184 3.516093 28 C 13.052786 11.950867 11.042424 5.079244 2.596650 29 C 12.209663 10.942501 10.132709 4.231346 3.518320 30 C 10.839647 9.619435 8.780231 2.843518 4.842758 31 C 14.458621 13.304458 12.426781 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013516 16.504376 33 H 2.152549 3.245287 2.138267 6.592621 14.025876 34 H 4.371774 4.263257 3.727195 5.830209 13.220076 35 H 6.820054 5.663129 6.104562 7.853722 14.457168 36 H 6.326289 4.811187 4.210958 2.560391 9.753778 37 H 9.199577 8.902697 7.668465 3.347635 7.725278 38 H 11.156797 10.592985 9.439282 4.087042 5.639696 39 H 13.427594 12.661885 11.590083 5.836324 3.498261 40 H 12.710766 11.289099 10.584984 4.868413 3.501305 41 H 10.255340 8.880203 8.146193 2.482555 5.659258 42 H 4.218603 2.507976 2.056758 4.781443 12.001790 43 H 3.991089 3.241973 2.081442 4.534010 11.810556 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368904 3.300453 1.559190 0.000000 15 C 4.253914 3.831340 2.579211 1.572831 0.000000 16 C 4.426393 4.041035 3.615817 2.579686 1.401519 17 C 4.943264 5.052744 4.761728 3.852960 2.405048 18 C 5.342443 5.808336 5.145218 4.385626 2.812832 19 C 5.165501 5.636417 4.464309 3.873196 2.429324 20 C 4.618749 4.717012 3.186305 2.597802 1.398668 21 C 5.724495 4.674044 2.501936 1.484952 2.454928 22 C 6.872512 5.535933 3.565893 2.581368 3.654852 23 C 8.859475 7.188209 5.634764 4.761852 5.902459 24 C 9.065494 7.620275 5.681616 4.817335 5.814962 25 C 10.430703 9.046884 7.002395 6.188812 7.092520 26 C 11.536677 10.013309 8.125801 7.328405 8.305482 27 C 12.805274 11.338238 9.363284 8.590353 9.504236 28 C 13.078234 11.785387 9.624870 8.875649 9.659403 29 C 12.119689 10.982828 8.702525 7.966332 8.643818 30 C 10.775116 9.611764 7.359268 6.590314 7.310891 31 C 14.453924 13.195245 10.999643 10.272766 11.015763 32 H 1.081414 3.140655 4.474182 5.328205 5.011002 33 H 3.156729 1.079714 2.864314 3.405743 4.218036 34 H 4.563607 3.811104 3.851346 2.806163 2.181076 35 H 6.131786 6.766688 6.218714 5.470229 3.897653 36 H 6.011447 5.288127 2.910364 2.196510 2.686245 37 H 9.681353 7.902757 6.546412 5.709520 6.866808 38 H 11.505424 9.845654 8.170833 7.376222 8.443261 39 H 13.667785 12.118348 10.242840 9.477300 10.434778 40 H 12.512579 11.525011 9.153712 8.457666 9.013121 41 H 10.079136 9.077526 6.727477 5.979893 6.576759 42 H 3.757461 3.344268 1.087172 2.182845 2.840029 43 H 4.117673 2.779142 1.092323 2.161203 3.509824 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797588 2.391370 1.385075 0.000000 20 C 2.399578 2.730544 2.382674 1.369640 0.000000 21 C 3.577020 4.713295 5.020386 4.301016 3.022237 22 C 4.541238 5.716074 6.141370 5.528790 4.325378 23 C 6.509314 7.708099 8.310079 7.855022 6.713683 24 C 6.611420 7.702777 8.075529 7.454681 6.353224 25 C 7.920362 8.923444 9.176510 8.494008 7.468926 26 C 9.044505 10.083565 10.429832 9.816553 8.783546 27 C 10.273473 11.250375 11.506225 10.848570 9.871022 28 C 10.515370 11.391850 11.477721 10.726268 9.828925 29 C 9.571602 10.384435 10.356266 9.534125 8.677925 30 C 8.243215 9.112760 9.152471 8.349058 7.425115 31 C 11.877953 12.706912 12.731708 11.960412 11.114955 32 H 5.087235 5.351206 5.606655 5.500399 5.185063 33 H 4.361737 5.515459 6.417918 6.296318 5.292643 34 H 1.082559 2.132733 3.405269 3.878767 3.400590 35 H 3.405930 2.144667 1.089081 2.178985 3.387601 36 H 3.964280 4.880808 4.878868 3.926217 2.709414 37 H 7.371501 8.577054 9.256549 8.870314 7.743288 38 H 9.086405 10.192896 10.676416 10.152001 9.077809 39 H 11.152876 12.153823 12.470081 11.854995 10.866618 40 H 9.986167 10.702209 10.534508 9.648381 8.882164 41 H 7.580135 8.381774 8.308364 7.432108 6.546657 42 H 4.074825 5.032291 5.118642 4.192677 2.940462 43 H 4.482587 5.720760 6.186408 5.510985 4.196083 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810653 2.441812 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823909 3.621773 2.560666 1.475879 0.000000 26 C 6.047112 4.751616 3.027777 2.515492 1.405307 27 C 7.247886 6.011632 4.415784 3.788083 2.428560 28 C 7.444109 6.358718 5.234147 4.280951 2.805258 29 C 6.494456 5.570487 4.984766 3.769469 2.428635 30 C 5.125407 4.183185 3.807466 2.488279 1.405960 31 C 8.826778 7.775683 6.641563 5.713803 4.238128 32 H 6.658285 7.859027 9.903575 10.065837 11.412076 33 H 4.676590 5.290440 6.628529 7.233772 8.680765 34 H 3.900122 4.641540 6.315856 6.645883 8.019276 35 H 6.055982 7.137992 9.257695 8.990629 10.031729 36 H 1.084014 2.088843 4.474890 3.881173 4.940356 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231242 4.867192 2.720365 2.752455 2.169678 39 H 8.182622 6.899805 5.067665 4.662865 3.411186 40 H 6.973252 6.210181 5.929859 4.636715 3.411771 41 H 4.495928 3.794628 4.083857 2.679366 2.152533 42 H 2.707141 3.894146 6.110678 5.916364 7.111104 43 H 2.761355 3.462310 5.197911 5.366272 6.681114 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433376 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726695 2.457566 1.432871 2.459359 3.727148 32 H 12.548822 13.801556 14.027164 13.025789 11.695123 33 H 9.533743 10.886765 11.449693 10.757082 9.386919 34 H 9.029242 10.313336 10.695186 9.864198 8.515818 35 H 11.281267 12.312872 12.231998 11.094010 9.943851 36 H 6.273096 7.347544 7.337874 6.240107 4.937733 37 H 2.890346 4.226975 5.280504 5.317282 4.326331 38 H 1.084015 2.131175 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320744 9.472069 9.581939 8.556671 7.267673 43 H 7.697578 8.948464 9.306024 8.489956 7.162825 31 32 33 34 35 31 C 0.000000 32 H 15.389212 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084693 5.295363 3.910130 0.000000 35 H 13.443378 6.251046 7.400015 4.271275 0.000000 36 H 8.658026 6.852411 5.459310 4.524392 5.861405 37 H 6.615316 10.740408 7.238142 7.070899 10.189825 38 H 4.586827 12.546310 9.263086 8.942688 11.555611 39 H 2.679387 14.682666 11.601295 11.124882 13.278089 40 H 2.681492 13.369462 11.386028 10.378831 11.214972 41 H 4.603275 10.954242 8.964062 7.966170 9.085992 42 H 10.907143 4.600990 3.844299 4.544829 6.154156 43 H 10.682587 5.144558 2.778994 4.540869 7.267787 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629316 2.217139 0.000000 39 H 8.348459 4.667303 2.452575 0.000000 40 H 6.561482 6.342210 4.964909 4.310447 0.000000 41 H 4.129157 4.812382 4.307354 4.963804 2.478299 42 H 2.691832 7.084771 8.496291 10.405250 8.891317 43 H 3.311834 6.029251 7.664552 9.771405 9.018788 41 42 43 41 H 0.000000 42 H 6.528804 0.000000 43 H 6.651341 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268686310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000074 -0.000046 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3345 3227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2848 1271. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 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 -0.000000138 0.000000273 -0.000000377 2 9 -0.000000941 0.000000847 0.000000202 3 9 0.000000114 -0.000000045 -0.000000131 4 8 -0.000001026 0.000000529 0.000000000 5 1 -0.000000088 0.000000195 -0.000000355 6 7 -0.000001043 0.000000395 -0.000000496 7 7 -0.000000890 -0.000000198 0.000000046 8 7 -0.000000151 -0.000000089 0.000000137 9 7 0.000000196 0.000000118 0.000000588 10 7 0.000001352 -0.000000370 0.000000618 11 6 -0.000000049 -0.000000813 -0.000000922 12 6 -0.000001224 -0.000000182 -0.000000546 13 6 0.000000072 0.000000101 -0.000000762 14 6 0.000000321 -0.000001438 0.000000443 15 6 -0.000000961 0.000001824 -0.000000956 16 6 -0.000000427 0.000000207 0.000000260 17 6 -0.000000244 0.000000658 0.000000383 18 6 -0.000000264 0.000000920 0.000000190 19 6 0.000000137 0.000000833 0.000000231 20 6 0.000000266 -0.000000285 0.000001213 21 6 -0.000000143 0.000000601 0.000000541 22 6 -0.000000048 -0.000000955 -0.000000962 23 6 -0.000000349 -0.000000301 0.000000403 24 6 0.000000419 -0.000000056 -0.000000810 25 6 0.000000337 -0.000000402 0.000000367 26 6 0.000000322 -0.000000355 0.000000319 27 6 0.000000691 -0.000000776 0.000000008 28 6 0.000000845 -0.000000011 0.000000529 29 6 0.000001008 -0.000000249 0.000000178 30 6 0.000000666 0.000000090 0.000000383 31 6 0.000001224 -0.000000624 -0.000000154 32 1 -0.000000734 0.000000094 -0.000000248 33 1 -0.000000793 -0.000000150 -0.000000636 34 1 -0.000000596 0.000000673 -0.000000053 35 1 -0.000000025 0.000001008 0.000000553 36 1 0.000000317 -0.000000233 0.000000025 37 1 -0.000000210 -0.000000099 -0.000000216 38 1 0.000000153 -0.000000206 -0.000000086 39 1 0.000000602 -0.000000354 -0.000000018 40 1 0.000001209 -0.000000316 0.000000390 41 1 0.000000757 -0.000000234 0.000000332 42 1 -0.000000167 -0.000000379 -0.000000212 43 1 -0.000000498 -0.000000246 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000918 RMS 0.000000160 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-10 DEPred=-1.25D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.86D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00062 0.00309 0.00398 0.00687 0.00962 Eigenvalues --- 0.01207 0.01478 0.01488 0.01616 0.01733 Eigenvalues --- 0.01754 0.01766 0.01949 0.02015 0.02018 Eigenvalues --- 0.02055 0.02079 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02159 0.02160 0.02166 0.02236 Eigenvalues --- 0.02263 0.02301 0.02338 0.02421 0.02454 Eigenvalues --- 0.02487 0.03735 0.04503 0.04758 0.05486 Eigenvalues --- 0.05818 0.06391 0.06647 0.07196 0.07531 Eigenvalues --- 0.07812 0.08186 0.09535 0.12264 0.12838 Eigenvalues --- 0.14811 0.15767 0.15875 0.15976 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16036 0.16107 Eigenvalues --- 0.16355 0.17171 0.19216 0.20363 0.22035 Eigenvalues --- 0.22730 0.22943 0.23121 0.23700 0.23863 Eigenvalues --- 0.23945 0.24001 0.24323 0.24862 0.25027 Eigenvalues --- 0.25049 0.25128 0.25319 0.25788 0.25898 Eigenvalues --- 0.26522 0.27897 0.31429 0.32884 0.33437 Eigenvalues --- 0.34430 0.34641 0.35014 0.35145 0.35290 Eigenvalues --- 0.35379 0.35397 0.35499 0.35567 0.35735 Eigenvalues --- 0.35895 0.35948 0.36419 0.37193 0.38786 Eigenvalues --- 0.38982 0.39839 0.40838 0.41230 0.41905 Eigenvalues --- 0.42453 0.43065 0.44465 0.44604 0.45006 Eigenvalues --- 0.45357 0.45892 0.46070 0.46132 0.47885 Eigenvalues --- 0.48239 0.49678 0.50348 0.50601 0.50865 Eigenvalues --- 0.52405 0.53125 0.53902 0.54938 0.56502 Eigenvalues --- 0.58914 0.64518 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.00608315D-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: 0.85495 0.14505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38263 -0.00000 0.00000 -0.00000 -0.00000 3.38263 R2 3.20796 0.00000 -0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 -0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 -0.00000 -0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 -0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 0.00000 -0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R21 2.97222 0.00000 -0.00000 0.00000 0.00000 2.97222 R22 2.80615 0.00000 0.00000 -0.00000 0.00000 2.80615 R23 2.64849 -0.00000 -0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58824 0.00000 -0.00000 0.00000 0.00000 2.58825 R31 2.61509 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.992107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178027 5.330330 7.730183 2 9 0 -0.352878 7.443788 1.380215 3 9 0 2.909365 10.176701 4.807712 4 8 0 2.680697 5.922017 5.015098 5 1 0 1.731755 5.729115 4.975718 6 7 0 5.249979 6.054620 1.654346 7 7 0 4.961435 8.133712 2.521380 8 7 0 4.759885 7.181849 3.477087 9 7 0 1.859510 7.716622 8.755527 10 7 0 -0.060412 9.160747 15.994494 11 6 0 5.251098 7.404936 1.454621 12 6 0 4.933701 5.954618 2.936084 13 6 0 4.386114 7.547828 4.828838 14 6 0 2.869988 7.325270 5.116766 15 6 0 1.982091 8.111191 4.083435 16 6 0 1.173056 7.414102 3.175808 17 6 0 0.426733 8.133072 2.249140 18 6 0 0.412367 9.532077 2.231662 19 6 0 1.241766 10.210064 3.109649 20 6 0 2.015712 9.506589 3.993982 21 6 0 2.515119 7.838558 6.464240 22 6 0 2.177193 7.115191 7.594539 23 6 0 1.755407 5.489082 9.366632 24 6 0 1.630068 6.836784 9.746096 25 6 0 1.269222 7.314872 11.094962 26 6 0 1.078526 6.424708 12.165537 27 6 0 0.736642 6.894724 13.426857 28 6 0 0.579621 8.274762 13.639080 29 6 0 0.769818 9.174091 12.575560 30 6 0 1.111144 8.693863 11.318836 31 6 0 0.226523 8.763795 14.938806 32 1 0 5.477144 7.862336 0.501131 33 1 0 4.820163 5.044627 3.506004 34 1 0 1.146710 6.332559 3.137020 35 1 0 -0.286007 10.036874 1.565664 36 1 0 2.515920 8.915213 6.590325 37 1 0 1.611041 4.610616 9.979310 38 1 0 1.198737 5.356437 12.026127 39 1 0 0.592052 6.201118 14.247292 40 1 0 0.649029 10.238944 12.739756 41 1 0 1.258303 9.382214 10.495482 42 1 0 4.637845 8.596663 4.964925 43 1 0 4.954789 6.938718 5.535071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155017 0.000000 3 F 5.706400 5.464319 0.000000 4 O 2.823908 4.973001 4.265868 0.000000 5 H 2.818735 4.495935 4.603912 0.969150 0.000000 6 N 6.846698 5.779009 5.693307 4.232428 4.849264 7 N 6.537426 5.479067 3.689459 4.038810 4.715579 8 N 5.308760 5.532254 3.763526 2.876748 3.677757 9 N 2.616710 7.704825 4.768587 4.229157 4.272407 10 N 9.379848 14.717698 11.618770 11.770735 11.679101 11 C 7.289062 5.604604 4.940609 4.634976 5.252834 12 C 5.564787 5.708439 5.042511 3.065842 3.803079 13 C 4.267405 5.861900 3.015329 2.363557 3.221011 14 C 3.359843 4.935861 2.868400 1.419608 1.965497 15 C 4.590244 3.633855 2.377130 2.479622 2.555997 16 C 5.108267 2.356589 3.648264 2.807541 2.528042 17 C 6.400329 1.355706 4.109278 4.197575 3.862164 18 C 7.141846 2.381494 3.645076 5.091697 4.871668 19 C 6.785111 3.631269 2.380214 4.908015 4.878648 20 C 5.605951 4.086214 1.381963 3.786032 3.913278 21 C 2.829743 5.850517 2.892477 2.408434 2.697981 22 C 1.790008 6.717668 4.204203 2.886295 2.996306 23 C 1.697580 8.488145 6.639965 4.469838 4.397534 24 C 2.575571 8.619077 6.097481 4.931832 4.898344 25 C 4.010745 9.850083 7.099975 6.395081 6.338274 26 C 4.698822 10.927516 8.459728 7.344960 7.252866 27 C 6.080873 12.108266 9.475323 8.688107 8.588985 28 C 6.792617 12.322331 9.329423 9.182755 9.102833 29 C 6.343124 11.383766 8.119257 8.449144 8.399451 30 C 5.032894 10.123351 6.915717 7.062842 7.029227 31 C 8.219567 13.635010 10.575112 10.610309 10.523218 32 H 8.339929 5.910764 5.522356 5.653393 6.212929 33 H 4.990610 6.085663 5.628834 2.761248 3.488100 34 H 4.813026 2.563193 4.547042 2.459438 2.021690 35 H 8.137832 2.600569 4.554210 6.134490 5.852915 36 H 3.776882 6.127017 2.218976 3.386402 3.656924 37 H 2.428587 9.264355 7.707942 5.244744 5.128503 38 H 4.406226 10.959013 8.846846 7.188227 7.080343 39 H 6.763601 12.961434 10.501470 9.469622 9.353277 40 H 7.178311 11.741204 8.248049 9.079310 9.043845 41 H 4.991045 9.457351 5.975612 6.635569 6.636044 42 H 4.936222 6.251926 2.347099 3.314615 4.082683 43 H 3.887909 6.759382 3.898376 2.544709 3.487687 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042655 6.975707 6.046494 0.000000 10 N 15.604106 14.415219 13.558642 7.627204 0.000000 11 C 1.365007 1.324007 2.093185 8.056255 15.578925 12 C 1.323965 2.218378 1.352402 6.813313 14.343727 13 C 3.612939 2.449207 1.449440 4.672377 12.126211 14 C 4.389449 3.429833 2.506158 3.796684 11.414079 15 C 4.561694 3.364077 2.991233 4.690325 12.130404 16 C 4.558984 3.911257 3.606945 5.629920 12.995804 17 C 5.285588 4.542866 4.603139 6.675279 13.792323 18 C 5.985691 4.767954 5.096624 6.924661 13.775956 19 C 5.954107 4.300376 4.656422 6.202806 12.992920 20 C 5.277355 3.568002 3.633468 5.089272 12.183685 21 C 5.813516 4.649486 3.793853 2.386355 9.960286 22 C 6.771464 5.875911 4.860881 1.345561 8.930308 23 C 8.485943 8.008131 6.824888 2.312190 7.791461 24 C 8.898986 8.060803 7.015362 1.344614 6.877573 25 C 10.322785 9.370658 8.380599 2.445976 5.401906 26 C 11.314730 10.536007 9.466511 3.729228 4.841900 27 C 12.635981 11.760672 10.736240 4.874185 3.516093 28 C 13.052782 11.950876 11.042426 5.079244 2.596649 29 C 12.209662 10.942512 10.132713 4.231346 3.518320 30 C 10.839646 9.619446 8.780235 2.843519 4.842758 31 C 14.458617 13.304467 12.426782 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013521 16.504384 33 H 2.152549 3.245286 2.138267 6.592610 14.025863 34 H 4.371771 4.263249 3.727194 5.830209 13.220077 35 H 6.820070 5.663133 6.104567 7.853722 14.457165 36 H 6.326291 4.811195 4.210960 2.560390 9.753778 37 H 9.199567 8.902699 7.668465 3.347635 7.725276 38 H 11.156785 10.592986 9.439279 4.087042 5.639695 39 H 13.427585 12.661889 11.590081 5.836325 3.498261 40 H 12.710768 11.289112 10.584990 4.868413 3.501305 41 H 10.255342 8.880216 8.146199 2.482557 5.659258 42 H 4.218605 2.507976 2.056759 4.781452 12.001800 43 H 3.991089 3.241972 2.081441 4.534007 11.810554 11 12 13 14 15 11 C 0.000000 12 C 2.097354 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368905 3.300451 1.559190 0.000000 15 C 4.253924 3.831348 2.579211 1.572833 0.000000 16 C 4.426397 4.041041 3.615817 2.579687 1.401519 17 C 4.943272 5.052753 4.761727 3.852961 2.405048 18 C 5.342457 5.808347 5.145215 4.385627 2.812831 19 C 5.165520 5.636429 4.464307 3.873198 2.429323 20 C 4.618769 4.717024 3.186305 2.597804 1.398667 21 C 5.724499 4.674040 2.501936 1.484952 2.454929 22 C 6.872513 5.535926 3.565896 2.581368 3.654850 23 C 8.859473 7.188201 5.634770 4.761853 5.902458 24 C 9.065495 7.620267 5.681619 4.817335 5.814960 25 C 10.430706 9.046877 7.002399 6.188812 7.092518 26 C 11.536677 10.013299 8.125804 7.328405 8.305481 27 C 12.805275 11.338229 9.363286 8.590352 9.504234 28 C 13.078238 11.785381 9.624873 8.875649 9.659401 29 C 12.119697 10.982824 8.702530 7.966333 8.643815 30 C 10.775123 9.611760 7.359273 6.590315 7.310888 31 C 14.453930 13.195239 10.999646 10.272766 11.015760 32 H 1.081414 3.140655 4.474182 5.328207 5.011011 33 H 3.156728 1.079714 2.864315 3.405740 4.218043 34 H 4.563601 3.811104 3.851346 2.806164 2.181076 35 H 6.131799 6.766699 6.218711 5.470230 3.897653 36 H 6.011455 5.288125 2.910362 2.196511 2.686246 37 H 9.681351 7.902749 6.546419 5.709521 6.866807 38 H 11.505420 9.845641 8.170834 7.376222 8.443261 39 H 13.667784 12.118337 10.242842 9.477300 10.434777 40 H 12.512590 11.525010 9.153717 8.457667 9.013117 41 H 10.079147 9.077525 6.727483 5.979894 6.576755 42 H 3.757463 3.344269 1.087172 2.182845 2.840024 43 H 4.117673 2.779142 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391370 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713295 5.020388 4.301018 3.022236 22 C 4.541236 5.716072 6.141369 5.528789 4.325376 23 C 6.509312 7.708096 8.310077 7.855021 6.713680 24 C 6.611417 7.702774 8.075526 7.454679 6.353219 25 C 7.920359 8.923441 9.176508 8.494005 7.468921 26 C 9.044504 10.083564 10.429832 9.816552 8.783542 27 C 10.273471 11.250374 11.506224 10.848568 9.871018 28 C 10.515367 11.391847 11.477718 10.726265 9.828920 29 C 9.571598 10.384429 10.356262 9.534120 8.677919 30 C 8.243210 9.112754 9.152466 8.349053 7.425109 31 C 11.877950 12.706908 12.731705 11.960409 11.114950 32 H 5.087237 5.351213 5.606670 5.500420 5.185084 33 H 4.361746 5.515471 6.417930 6.296329 5.292653 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964283 4.880812 4.878873 3.926221 2.709415 37 H 7.371499 8.577051 9.256547 8.870312 7.743285 38 H 9.086406 10.192897 10.676417 10.152001 9.077805 39 H 11.152876 12.153823 12.470082 11.854994 10.866615 40 H 9.986162 10.702202 10.534501 9.648375 8.882157 41 H 7.580129 8.381767 8.308357 7.432102 6.546651 42 H 4.074819 5.032282 5.118632 4.192668 2.940455 43 H 4.482590 5.720761 6.186406 5.510981 4.196080 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823909 3.621773 2.560666 1.475879 0.000000 26 C 6.047112 4.751616 3.027777 2.515492 1.405307 27 C 7.247886 6.011632 4.415783 3.788083 2.428559 28 C 7.444109 6.358719 5.234147 4.280951 2.805258 29 C 6.494456 5.570488 4.984766 3.769470 2.428635 30 C 5.125407 4.183186 3.807466 2.488280 1.405960 31 C 8.826778 7.775683 6.641562 5.713803 4.238128 32 H 6.658290 7.859030 9.903574 10.065839 11.412080 33 H 4.676583 5.290430 6.628516 7.233759 8.680753 34 H 3.900123 4.641539 6.315856 6.645883 8.019276 35 H 6.055984 7.137991 9.257694 8.990628 10.031727 36 H 1.084014 2.088842 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945255 38 H 6.231241 4.867192 2.720365 2.752456 2.169678 39 H 8.182622 6.899806 5.067665 4.662865 3.411186 40 H 6.973253 6.210182 5.929859 4.636716 3.411771 41 H 4.495929 3.794630 4.083857 2.679366 2.152533 42 H 2.707145 3.894155 6.110690 5.916375 7.111115 43 H 2.761350 3.462311 5.197918 5.366273 6.681114 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726695 2.457566 1.432871 2.459359 3.727147 32 H 12.548824 13.801559 14.027171 13.025799 11.695133 33 H 9.533728 10.886750 11.449680 10.757072 9.386910 34 H 9.029244 10.313338 10.695186 9.864197 8.515816 35 H 11.281268 12.312872 12.231996 11.094006 9.943846 36 H 6.273094 7.347543 7.337873 6.240106 4.937733 37 H 2.890345 4.226974 5.280503 5.317281 4.326331 38 H 1.084015 2.131175 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880605 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320754 9.472079 9.581950 8.556682 7.267685 43 H 7.697577 8.948463 9.306023 8.489956 7.162826 31 32 33 34 35 31 C 0.000000 32 H 15.389220 0.000000 33 H 12.870225 4.171375 0.000000 34 H 12.084692 5.295355 3.910136 0.000000 35 H 13.443375 6.251060 7.400028 4.271275 0.000000 36 H 8.658025 6.852421 5.459304 4.524395 5.861411 37 H 6.615314 10.740405 7.238129 7.070899 10.189823 38 H 4.586827 12.546307 9.263068 8.942691 11.555614 39 H 2.679387 14.682667 11.601278 11.124885 13.278091 40 H 2.681492 13.369476 11.386020 10.378828 11.214966 41 H 4.603275 10.954255 8.964056 7.966166 9.085985 42 H 10.907153 4.600991 3.844301 4.544824 6.154145 43 H 10.682585 5.144558 2.778996 4.540874 7.267785 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629314 2.217139 0.000000 39 H 8.348457 4.667302 2.452575 0.000000 40 H 6.561482 6.342209 4.964909 4.310447 0.000000 41 H 4.129157 4.812381 4.307354 4.963804 2.478299 42 H 2.691833 7.084784 8.496299 10.405259 8.891329 43 H 3.311823 6.029259 7.664551 9.771403 9.018788 41 42 43 41 H 0.000000 42 H 6.528817 0.000000 43 H 6.651342 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098668 0.0578030 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5265616151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000011 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3360 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3480 2667. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 2 cycles NFock= 2 Conv=0.88D-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 -0.000000275 0.000000134 -0.000000520 2 9 -0.000000722 0.000000989 0.000000264 3 9 0.000000155 0.000000033 0.000000208 4 8 -0.000000945 0.000000200 -0.000000056 5 1 -0.000000172 0.000000337 -0.000000201 6 7 -0.000000937 0.000000153 -0.000000085 7 7 -0.000000436 0.000000215 -0.000000212 8 7 -0.000000420 -0.000000317 -0.000000169 9 7 0.000000171 0.000000126 0.000000091 10 7 0.000001317 -0.000000386 0.000000573 11 6 -0.000000578 -0.000000461 -0.000000629 12 6 -0.000000955 -0.000000412 -0.000000877 13 6 -0.000000074 -0.000000166 -0.000000499 14 6 -0.000000015 -0.000000638 0.000000179 15 6 -0.000000687 0.000000991 -0.000000501 16 6 -0.000000517 0.000000456 0.000000090 17 6 -0.000000324 0.000000684 0.000000311 18 6 -0.000000209 0.000001182 0.000000555 19 6 0.000000129 0.000000052 0.000000353 20 6 0.000000169 0.000000304 0.000000184 21 6 -0.000000072 0.000000251 0.000000328 22 6 0.000000127 -0.000000513 -0.000000550 23 6 -0.000000220 -0.000000354 0.000000167 24 6 0.000000297 -0.000000057 -0.000000286 25 6 0.000000364 -0.000000281 0.000000313 26 6 0.000000337 -0.000000441 0.000000225 27 6 0.000000604 -0.000000414 0.000000182 28 6 0.000000862 -0.000000161 0.000000431 29 6 0.000000961 -0.000000302 0.000000351 30 6 0.000000706 0.000000029 0.000000339 31 6 0.000001304 -0.000000620 -0.000000127 32 1 -0.000000718 0.000000069 -0.000000265 33 1 -0.000000862 -0.000000070 -0.000000590 34 1 -0.000000628 0.000000647 0.000000078 35 1 -0.000000040 0.000000923 0.000000544 36 1 0.000000244 -0.000000095 -0.000000001 37 1 -0.000000234 -0.000000272 -0.000000147 38 1 0.000000151 -0.000000261 -0.000000111 39 1 0.000000587 -0.000000360 -0.000000031 40 1 0.000001224 -0.000000353 0.000000392 41 1 0.000000781 -0.000000211 0.000000267 42 1 -0.000000126 -0.000000339 -0.000000218 43 1 -0.000000321 -0.000000295 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001317 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000103 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= -6.37D-12 DEPred=-1.99D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 4.73D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00063 0.00342 0.00386 0.00659 0.00942 Eigenvalues --- 0.01211 0.01479 0.01491 0.01617 0.01734 Eigenvalues --- 0.01755 0.01766 0.01948 0.02015 0.02018 Eigenvalues --- 0.02038 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02158 0.02160 0.02166 0.02232 Eigenvalues --- 0.02250 0.02308 0.02347 0.02422 0.02453 Eigenvalues --- 0.02481 0.03699 0.04548 0.04748 0.05497 Eigenvalues --- 0.05832 0.06381 0.06603 0.07250 0.07527 Eigenvalues --- 0.07778 0.08186 0.09508 0.12144 0.12853 Eigenvalues --- 0.14888 0.15734 0.15840 0.15973 0.15992 Eigenvalues --- 0.16001 0.16006 0.16010 0.16047 0.16097 Eigenvalues --- 0.16324 0.17110 0.19171 0.20099 0.22033 Eigenvalues --- 0.22693 0.22887 0.23078 0.23703 0.23844 Eigenvalues --- 0.23958 0.24004 0.24334 0.24873 0.25024 Eigenvalues --- 0.25036 0.25160 0.25226 0.25781 0.25888 Eigenvalues --- 0.26530 0.27947 0.31344 0.32947 0.33441 Eigenvalues --- 0.34424 0.34663 0.35013 0.35162 0.35293 Eigenvalues --- 0.35380 0.35397 0.35510 0.35568 0.35757 Eigenvalues --- 0.35887 0.35952 0.36435 0.37340 0.38778 Eigenvalues --- 0.38964 0.39831 0.40864 0.41205 0.41900 Eigenvalues --- 0.42446 0.43400 0.44433 0.44628 0.45048 Eigenvalues --- 0.45341 0.45897 0.46072 0.46118 0.47956 Eigenvalues --- 0.48102 0.49500 0.50451 0.50627 0.50921 Eigenvalues --- 0.52383 0.53077 0.53875 0.54947 0.56963 Eigenvalues --- 0.58916 0.64523 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.38920714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.34923397D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38263 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97222 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58824 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A7 2.25924 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.819487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178058 5.330328 7.730192 2 9 0 -0.352878 7.443737 1.380221 3 9 0 2.909335 10.176700 4.807707 4 8 0 2.680717 5.922014 5.015106 5 1 0 1.731778 5.729101 4.975727 6 7 0 5.249973 6.054659 1.654332 7 7 0 4.961436 8.133744 2.521384 8 7 0 4.759885 7.181873 3.477083 9 7 0 1.859515 7.716619 8.755530 10 7 0 -0.060419 9.160758 15.994490 11 6 0 5.251095 7.404976 1.454618 12 6 0 4.933697 5.954646 2.936070 13 6 0 4.386115 7.547844 4.828836 14 6 0 2.869992 7.325269 5.116769 15 6 0 1.982085 8.111177 4.083436 16 6 0 1.173058 7.414075 3.175813 17 6 0 0.426726 8.133033 2.249143 18 6 0 0.412344 9.532038 2.231658 19 6 0 1.241738 10.210036 3.109641 20 6 0 2.015692 9.506575 3.993978 21 6 0 2.515121 7.838556 6.464242 22 6 0 2.177205 7.115188 7.594544 23 6 0 1.755433 5.489079 9.366641 24 6 0 1.630079 6.836781 9.746101 25 6 0 1.269227 7.314872 11.094965 26 6 0 1.078427 6.424703 12.165518 27 6 0 0.736540 6.894722 13.426836 28 6 0 0.579619 8.274767 13.639079 29 6 0 0.769917 9.174101 12.575581 30 6 0 1.111245 8.693870 11.318859 31 6 0 0.226518 8.763803 14.938803 32 1 0 5.477142 7.862383 0.501132 33 1 0 4.820157 5.044651 3.505982 34 1 0 1.146724 6.332531 3.137029 35 1 0 -0.286033 10.036825 1.565657 36 1 0 2.515910 8.915212 6.590325 37 1 0 1.611082 4.610611 9.979321 38 1 0 1.198552 5.356424 12.026090 39 1 0 0.591869 6.201111 14.247252 40 1 0 0.649206 10.238961 12.739793 41 1 0 1.258482 9.382225 10.495522 42 1 0 4.637834 8.596682 4.964925 43 1 0 4.954799 6.938739 5.535066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155017 0.000000 3 F 5.706400 5.464319 0.000000 4 O 2.823907 4.973000 4.265869 0.000000 5 H 2.818735 4.495935 4.603912 0.969150 0.000000 6 N 6.846706 5.778981 5.693293 4.232430 4.849262 7 N 6.537432 5.479078 3.689452 4.038821 4.715591 8 N 5.308765 5.532246 3.763520 2.876752 3.677759 9 N 2.616710 7.704825 4.768588 4.229155 4.272406 10 N 9.379850 14.717695 11.618765 11.770733 11.679100 11 C 7.289070 5.604602 4.940597 4.634985 5.252843 12 C 5.564793 5.708409 5.042500 3.065840 3.803072 13 C 4.267406 5.861898 3.015329 2.363557 3.221011 14 C 3.359842 4.935861 2.868401 1.419608 1.965497 15 C 4.590245 3.633855 2.377130 2.479623 2.555997 16 C 5.108267 2.356589 3.648264 2.807540 2.528042 17 C 6.400329 1.355706 4.109278 4.197575 3.862164 18 C 7.141847 2.381494 3.645076 5.091697 4.871668 19 C 6.785111 3.631268 2.380214 4.908014 4.878647 20 C 5.605952 4.086215 1.381962 3.786032 3.913278 21 C 2.829743 5.850519 2.892479 2.408434 2.697982 22 C 1.790007 6.717669 4.204204 2.886294 2.996306 23 C 1.697580 8.488143 6.639967 4.469837 4.397533 24 C 2.575572 8.619075 6.097482 4.931831 4.898343 25 C 4.010746 9.850080 7.099974 6.395080 6.338273 26 C 4.698825 10.927474 8.459734 7.344959 7.252849 27 C 6.080876 12.108228 9.475326 8.688106 8.588971 28 C 6.792619 12.322328 9.329419 9.182755 9.102833 29 C 6.343126 11.383801 8.119248 8.449143 8.399464 30 C 5.032896 10.123390 6.915708 7.062842 7.029242 31 C 8.219570 13.635007 10.575107 10.610307 10.523218 32 H 8.339938 5.910769 5.522343 5.653405 6.212941 33 H 4.990616 6.085620 5.628823 2.761235 3.488081 34 H 4.813025 2.563193 4.547042 2.459437 2.021689 35 H 8.137834 2.600569 4.554210 6.134491 5.852915 36 H 3.776881 6.127020 2.218978 3.386402 3.656924 37 H 2.428587 9.264354 7.707944 5.244743 5.128503 38 H 4.406229 10.958939 8.846858 7.188227 7.080314 39 H 6.763604 12.961372 10.501475 9.469621 9.353255 40 H 7.178312 11.741266 8.248034 9.079310 9.043867 41 H 4.991046 9.457428 5.975596 6.635570 6.636073 42 H 4.936220 6.251927 2.347101 3.314615 4.082683 43 H 3.887912 6.759379 3.898380 2.544708 3.487686 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042656 6.975707 6.046495 0.000000 10 N 15.604109 14.415213 13.558643 7.627203 0.000000 11 C 1.365007 1.324007 2.093185 8.056255 15.578922 12 C 1.323965 2.218378 1.352402 6.813315 14.343733 13 C 3.612939 2.449206 1.449440 4.672378 12.126210 14 C 4.389445 3.429839 2.506158 3.796683 11.414076 15 C 4.561678 3.364082 2.991227 4.690326 12.130401 16 C 4.558964 3.911267 3.606940 5.629920 12.995801 17 C 5.285561 4.542874 4.603130 6.675280 13.792320 18 C 5.985660 4.767955 5.096613 6.924663 13.775953 19 C 5.954077 4.300371 4.656409 6.202809 12.992918 20 C 5.277333 3.567997 3.633457 5.089274 12.183682 21 C 5.813513 4.649487 3.793853 2.386354 9.960283 22 C 6.771465 5.875913 4.860882 1.345561 8.930308 23 C 8.485953 8.008137 6.824894 2.312190 7.791465 24 C 8.898992 8.060806 7.015366 1.344614 6.877573 25 C 10.322792 9.370660 8.380604 2.445976 5.401906 26 C 11.314758 10.536029 9.466538 3.729231 4.841900 27 C 12.636005 11.760689 10.736263 4.874186 3.516093 28 C 13.052787 11.950873 11.042428 5.079244 2.596649 29 C 12.209648 10.942489 10.132694 4.231344 3.518319 30 C 10.839630 9.619422 8.780214 2.843516 4.842758 31 C 14.458621 13.304462 12.426783 6.480443 1.163779 32 H 2.156234 2.102619 3.135894 9.013521 16.504378 33 H 2.152548 3.245287 2.138267 6.592614 14.025875 34 H 4.371756 4.263263 3.727191 5.830208 13.220074 35 H 6.820035 5.663131 6.104554 7.853726 14.457164 36 H 6.326286 4.811193 4.210958 2.560389 9.753772 37 H 9.199578 8.902705 7.668471 3.347636 7.725283 38 H 11.156832 10.593028 9.439327 4.087048 5.639694 39 H 13.427622 12.661919 11.590117 5.836327 3.498261 40 H 12.710739 11.289073 10.584955 4.868409 3.501305 41 H 10.255308 8.880172 8.146156 2.482551 5.659257 42 H 4.218604 2.507972 2.056758 4.781449 12.001794 43 H 3.991092 3.241969 2.081442 4.534012 11.810560 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486251 2.533908 0.000000 14 C 4.368908 3.300444 1.559190 0.000000 15 C 4.253919 3.831329 2.579210 1.572834 0.000000 16 C 4.426397 4.041017 3.615815 2.579687 1.401519 17 C 4.943266 5.052725 4.761725 3.852962 2.405047 18 C 5.342443 5.808318 5.145213 4.385628 2.812831 19 C 5.165502 5.636403 4.464304 3.873197 2.429322 20 C 4.618755 4.717003 3.186303 2.597804 1.398667 21 C 5.724498 4.674037 2.501936 1.484951 2.454931 22 C 6.872515 5.535927 3.565896 2.581367 3.654852 23 C 8.859482 7.188210 5.634774 4.761853 5.902459 24 C 9.065500 7.620274 5.681623 4.817335 5.814960 25 C 10.430709 9.046885 7.002403 6.188811 7.092518 26 C 11.536701 10.013329 8.125832 7.328409 8.305470 27 C 12.805294 11.338256 9.363309 8.590355 9.504224 28 C 13.078238 11.785388 9.624874 8.875648 9.659399 29 C 12.119677 10.982811 8.702509 7.966328 8.643824 30 C 10.775103 9.611745 7.359249 6.590310 7.310899 31 C 14.453927 13.195245 10.999646 10.272764 11.015758 32 H 1.081414 3.140655 4.474181 5.328210 5.011010 33 H 3.156728 1.079714 2.864316 3.405730 4.218019 34 H 4.563606 3.811082 3.851344 2.806163 2.181076 35 H 6.131782 6.766668 6.218709 5.470231 3.897652 36 H 6.011451 5.288121 2.910362 2.196511 2.686249 37 H 9.681359 7.902758 6.546421 5.709521 6.866808 38 H 11.505464 9.845692 8.170884 7.376231 8.443242 39 H 13.667815 12.118377 10.242878 9.477305 10.434760 40 H 12.512555 11.524982 9.153679 8.457658 9.013132 41 H 10.079108 9.077490 6.727434 5.979885 6.576778 42 H 3.757460 3.344270 1.087172 2.182845 2.840024 43 H 4.117672 2.779148 1.092323 2.161203 3.509824 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797587 2.391369 1.385074 0.000000 20 C 2.399580 2.730546 2.382676 1.369640 0.000000 21 C 3.577022 4.713298 5.020391 4.301020 3.022238 22 C 4.541237 5.716074 6.141372 5.528792 4.325378 23 C 6.509310 7.708095 8.310077 7.855022 6.713681 24 C 6.611416 7.702772 8.075527 7.454680 6.353221 25 C 7.920357 8.923439 9.176508 8.494006 7.468922 26 C 9.044479 10.083531 10.429802 9.816533 8.783534 27 C 10.273449 11.250343 11.506196 10.848550 9.871009 28 C 10.515365 11.391844 11.477716 10.726264 9.828918 29 C 9.571617 10.384456 10.356289 9.534139 8.677927 30 C 8.243234 9.112786 9.152498 8.349075 7.425120 31 C 11.877947 12.706904 12.731702 11.960407 11.114947 32 H 5.087243 5.351214 5.606660 5.500404 5.185072 33 H 4.361710 5.515432 6.417893 6.296298 5.292630 34 H 1.082559 2.132732 3.405268 3.878766 3.400591 35 H 3.405931 2.144668 1.089081 2.178984 3.387602 36 H 3.964285 4.880815 4.878877 3.926225 2.709418 37 H 7.371499 8.577051 9.256549 8.870314 7.743287 38 H 9.086363 10.192839 10.676365 10.151969 9.077792 39 H 11.152840 12.153774 12.470037 11.854965 10.866601 40 H 9.986196 10.702251 10.534550 9.648407 8.882171 41 H 7.580175 8.381830 8.308420 7.432146 6.546672 42 H 4.074820 5.032283 5.118633 4.192667 2.940454 43 H 4.482587 5.720758 6.186405 5.510980 4.196080 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441813 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823908 3.621774 2.560668 1.475880 0.000000 26 C 6.047116 4.751619 3.027778 2.515493 1.405307 27 C 7.247888 6.011634 4.415785 3.788084 2.428560 28 C 7.444107 6.358719 5.234150 4.280952 2.805258 29 C 6.494450 5.570486 4.984770 3.769470 2.428635 30 C 5.125401 4.183184 3.807469 2.488280 1.405960 31 C 8.826775 7.775683 6.641565 5.713804 4.238128 32 H 6.658289 7.859032 9.903582 10.065843 11.412082 33 H 4.676579 5.290430 6.628527 7.233768 8.680764 34 H 3.900124 4.641539 6.315853 6.645881 8.019274 35 H 6.055988 7.137996 9.257695 8.990630 10.031728 36 H 1.084014 2.088842 4.474890 3.881171 4.940353 37 H 4.857231 3.504363 1.080703 2.238433 2.945259 38 H 6.231251 4.867198 2.720365 2.752458 2.169679 39 H 8.182626 6.899808 5.067666 4.662867 3.411186 40 H 6.973243 6.210179 5.929863 4.636716 3.411771 41 H 4.495918 3.794626 4.083861 2.679366 2.152533 42 H 2.707142 3.894151 6.110690 5.916374 7.111114 43 H 2.761353 3.462313 5.197925 5.366281 6.681123 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433376 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459358 3.727147 32 H 12.548845 13.801576 14.027168 13.025778 11.695112 33 H 9.533763 10.886782 11.449692 10.757064 9.386899 34 H 9.029218 10.313314 10.695183 9.864217 8.515840 35 H 11.281233 12.312840 12.231996 11.094041 9.943886 36 H 6.273099 7.347545 7.337869 6.240096 4.937723 37 H 2.890347 4.226978 5.280510 5.317289 4.326338 38 H 1.084015 2.131174 3.391391 3.880764 3.412674 39 H 2.149500 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161391 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320782 9.472101 9.581946 8.556651 7.267651 43 H 7.697622 8.948502 9.306030 8.489932 7.162797 31 32 33 34 35 31 C 0.000000 32 H 15.389215 0.000000 33 H 12.870236 4.171375 0.000000 34 H 12.084690 5.295367 3.910099 0.000000 35 H 13.443374 6.251047 7.399989 4.271275 0.000000 36 H 8.658020 6.852417 5.459301 4.524397 5.861415 37 H 6.615321 10.740414 7.238139 7.070898 10.189827 38 H 4.586826 12.546347 9.263124 8.942644 11.555553 39 H 2.679387 14.682696 11.601323 11.124846 13.278037 40 H 2.681492 13.369440 11.385998 10.378863 11.215028 41 H 4.603275 10.954216 8.964025 7.966213 9.086062 42 H 10.907148 4.600987 3.844304 4.544824 6.154145 43 H 10.682592 5.144556 2.779006 4.540870 7.267783 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629325 2.217134 0.000000 39 H 8.348462 4.667304 2.452574 0.000000 40 H 6.561467 6.342218 4.964908 4.310447 0.000000 41 H 4.129139 4.812389 4.307355 4.963803 2.478299 42 H 2.691830 7.084783 8.496352 10.405297 8.891277 43 H 3.311827 6.029264 7.664627 9.771461 9.018741 41 42 43 41 H 0.000000 42 H 6.528752 0.000000 43 H 6.651279 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098674 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268912870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000087 -0.000050 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2333. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2925 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2333. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 946 578. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.70D-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 -0.000000449 -0.000000152 0.000000046 2 9 -0.000000706 0.000001014 0.000000320 3 9 0.000000653 0.000000282 0.000000496 4 8 -0.000000845 0.000000300 -0.000000120 5 1 -0.000000312 0.000000217 -0.000000188 6 7 -0.000000687 -0.000000060 -0.000000584 7 7 -0.000000371 -0.000000417 -0.000000228 8 7 -0.000000484 0.000000065 -0.000000026 9 7 0.000000140 -0.000000304 0.000000591 10 7 0.000001280 -0.000000362 0.000000645 11 6 -0.000000701 0.000000005 -0.000000608 12 6 -0.000000981 -0.000000239 -0.000000599 13 6 -0.000000331 -0.000000311 -0.000000392 14 6 0.000000166 -0.000000161 -0.000000025 15 6 -0.000000265 0.000000678 0.000000048 16 6 -0.000000364 0.000000678 0.000000211 17 6 -0.000000621 0.000000358 -0.000000089 18 6 -0.000000168 0.000000869 0.000000326 19 6 0.000000379 0.000001092 0.000000617 20 6 -0.000000617 -0.000000435 -0.000000092 21 6 -0.000000069 0.000000057 -0.000000037 22 6 -0.000000017 -0.000000170 -0.000000350 23 6 -0.000000130 0.000000087 0.000000049 24 6 0.000000195 -0.000000243 -0.000000439 25 6 0.000000391 -0.000000382 0.000000222 26 6 0.000000479 -0.000000286 -0.000000323 27 6 0.000000633 -0.000000553 0.000000227 28 6 0.000000832 -0.000000240 0.000000468 29 6 0.000000962 -0.000000101 0.000000174 30 6 0.000000770 -0.000000414 0.000000151 31 6 0.000001283 -0.000000546 0.000000056 32 1 -0.000000707 -0.000000007 -0.000000346 33 1 -0.000000888 -0.000000129 -0.000000511 34 1 -0.000000673 0.000000581 0.000000085 35 1 -0.000000219 0.000000959 0.000000478 36 1 0.000000291 -0.000000093 0.000000005 37 1 -0.000000169 0.000000042 -0.000000400 38 1 0.000000176 -0.000000166 -0.000000042 39 1 0.000000598 -0.000000367 0.000000033 40 1 0.000001180 -0.000000296 0.000000432 41 1 0.000000741 -0.000000197 0.000000310 42 1 -0.000000028 -0.000000391 -0.000000229 43 1 -0.000000347 -0.000000263 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000112 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= -2.09D-11 DEPred=-1.82D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.94D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00335 0.00396 0.00658 0.00930 Eigenvalues --- 0.01207 0.01478 0.01487 0.01620 0.01734 Eigenvalues --- 0.01755 0.01768 0.01947 0.02009 0.02015 Eigenvalues --- 0.02019 0.02076 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02159 0.02161 0.02166 0.02235 Eigenvalues --- 0.02265 0.02314 0.02355 0.02422 0.02453 Eigenvalues --- 0.02476 0.03733 0.04534 0.04771 0.05502 Eigenvalues --- 0.05799 0.06309 0.06506 0.07273 0.07537 Eigenvalues --- 0.07782 0.08186 0.09473 0.12239 0.12881 Eigenvalues --- 0.14952 0.15738 0.15794 0.15976 0.15992 Eigenvalues --- 0.16002 0.16006 0.16013 0.16031 0.16093 Eigenvalues --- 0.16265 0.17231 0.19214 0.19821 0.22033 Eigenvalues --- 0.22638 0.22882 0.23068 0.23701 0.23840 Eigenvalues --- 0.23974 0.24013 0.24340 0.24875 0.24985 Eigenvalues --- 0.25036 0.25149 0.25185 0.25765 0.25838 Eigenvalues --- 0.26563 0.28004 0.31176 0.32926 0.33447 Eigenvalues --- 0.34417 0.34685 0.35014 0.35152 0.35292 Eigenvalues --- 0.35380 0.35398 0.35509 0.35567 0.35744 Eigenvalues --- 0.35910 0.35954 0.36426 0.37269 0.38738 Eigenvalues --- 0.38923 0.39822 0.40804 0.41281 0.41912 Eigenvalues --- 0.42497 0.43604 0.44461 0.44677 0.45197 Eigenvalues --- 0.45315 0.45886 0.46060 0.46116 0.47952 Eigenvalues --- 0.48020 0.49423 0.50405 0.50624 0.50889 Eigenvalues --- 0.52338 0.53012 0.53813 0.54962 0.56946 Eigenvalues --- 0.58773 0.64619 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.43735745D-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: 0.36466 0.63534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.38262 0.00000 0.00000 -0.00000 0.00000 3.38262 R2 3.20796 -0.00000 -0.00000 0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 -0.00000 0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 0.00000 -0.00000 2.57727 R10 2.50201 0.00000 -0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 -0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 -0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 -0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 -0.00000 0.00000 0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 -0.00000 0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 -0.00000 0.00000 2.05807 R30 2.58824 0.00000 0.00000 -0.00000 -0.00000 2.58824 R31 2.61509 0.00000 0.00000 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A4 1.78520 0.00000 0.00000 -0.00000 0.00000 1.78520 A5 1.91136 -0.00000 -0.00000 0.00000 -0.00000 1.91136 A6 2.11228 0.00000 0.00000 -0.00000 0.00000 2.11228 A7 2.25925 0.00000 -0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 -0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 -0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 0.00000 1.87614 A17 1.90489 0.00000 -0.00000 0.00000 -0.00000 1.90489 A18 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A19 1.88309 -0.00000 -0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 -0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.550260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178038 5.330329 7.730187 2 9 0 -0.352881 7.443768 1.380221 3 9 0 2.909355 10.176700 4.807711 4 8 0 2.680707 5.922015 5.015102 5 1 0 1.731767 5.729109 4.975720 6 7 0 5.249974 6.054636 1.654338 7 7 0 4.961438 8.133725 2.521381 8 7 0 4.759885 7.181858 3.477084 9 7 0 1.859513 7.716621 8.755528 10 7 0 -0.060416 9.160751 15.994492 11 6 0 5.251098 7.404952 1.454619 12 6 0 4.933696 5.954629 2.936076 13 6 0 4.386116 7.547834 4.828836 14 6 0 2.869991 7.325269 5.116768 15 6 0 1.982089 8.111185 4.083437 16 6 0 1.173056 7.414091 3.175813 17 6 0 0.426730 8.133057 2.249144 18 6 0 0.412359 9.532062 2.231661 19 6 0 1.241758 10.210053 3.109646 20 6 0 2.015706 9.506583 3.993981 21 6 0 2.515122 7.838557 6.464241 22 6 0 2.177198 7.115189 7.594541 23 6 0 1.755416 5.489081 9.366636 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269223 7.314872 11.094964 26 6 0 1.078489 6.424706 12.165530 27 6 0 0.736604 6.894724 13.426850 28 6 0 0.579620 8.274764 13.639079 29 6 0 0.769854 9.174095 12.575567 30 6 0 1.111181 8.693866 11.318844 31 6 0 0.226520 8.763798 14.938804 32 1 0 5.477146 7.862356 0.501131 33 1 0 4.820154 5.044636 3.505992 34 1 0 1.146714 6.332548 3.137027 35 1 0 -0.286015 10.036855 1.565662 36 1 0 2.515920 8.915212 6.590326 37 1 0 1.611054 4.610614 9.979314 38 1 0 1.198668 5.356433 12.026114 39 1 0 0.591984 6.201115 14.247278 40 1 0 0.649093 10.238951 12.739769 41 1 0 1.258369 9.382218 10.495496 42 1 0 4.637841 8.596671 4.964923 43 1 0 4.954795 6.938728 5.535068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155014 0.000000 3 F 5.706400 5.464319 0.000000 4 O 2.823908 4.973001 4.265868 0.000000 5 H 2.818735 4.495934 4.603912 0.969150 0.000000 6 N 6.846703 5.778997 5.693300 4.232429 4.849260 7 N 6.537430 5.479075 3.689457 4.038816 4.715584 8 N 5.308764 5.532251 3.763523 2.876749 3.677757 9 N 2.616710 7.704822 4.768587 4.229156 4.272408 10 N 9.379848 14.717692 11.618768 11.770734 11.679102 11 C 7.289068 5.604607 4.940604 4.634981 5.252837 12 C 5.564791 5.708424 5.042505 3.065839 3.803072 13 C 4.267408 5.861899 3.015328 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419608 1.965497 15 C 4.590244 3.633855 2.377130 2.479623 2.555997 16 C 5.108265 2.356589 3.648264 2.807541 2.528041 17 C 6.400328 1.355706 4.109279 4.197576 3.862163 18 C 7.141846 2.381494 3.645076 5.091697 4.871668 19 C 6.785111 3.631269 2.380214 4.908014 4.878648 20 C 5.605951 4.086215 1.381963 3.786033 3.913278 21 C 2.829743 5.850518 2.892478 2.408434 2.697983 22 C 1.790008 6.717666 4.204203 2.886294 2.996307 23 C 1.697580 8.488141 6.639966 4.469837 4.397535 24 C 2.575571 8.619073 6.097481 4.931831 4.898345 25 C 4.010746 9.850079 7.099975 6.395080 6.338275 26 C 4.698824 10.927497 8.459730 7.344959 7.252861 27 C 6.080875 12.108248 9.475324 8.688107 8.588981 28 C 6.792618 12.322326 9.329421 9.182755 9.102835 29 C 6.343125 11.383775 8.119254 8.449143 8.399457 30 C 5.032895 10.123362 6.915713 7.062842 7.029234 31 C 8.219568 13.635005 10.575110 10.610308 10.523220 32 H 8.339935 5.910772 5.522351 5.653399 6.212934 33 H 4.990613 6.085640 5.628827 2.761239 3.488086 34 H 4.813022 2.563194 4.547042 2.459438 2.021686 35 H 8.137832 2.600569 4.554210 6.134491 5.852915 36 H 3.776882 6.127018 2.218977 3.386401 3.656925 37 H 2.428587 9.264351 7.707943 5.244744 5.128504 38 H 4.406227 10.958983 8.846851 7.188227 7.080334 39 H 6.763602 12.961408 10.501472 9.469622 9.353271 40 H 7.178311 11.741223 8.248043 9.079310 9.043855 41 H 4.991046 9.457376 5.975606 6.635569 6.636056 42 H 4.936224 6.251925 2.347098 3.314615 4.082683 43 H 3.887914 6.759381 3.898376 2.544709 3.487687 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042656 6.975708 6.046495 0.000000 10 N 15.604109 14.415218 13.558644 7.627204 0.000000 11 C 1.365007 1.324007 2.093185 8.056256 15.578926 12 C 1.323965 2.218378 1.352403 6.813314 14.343731 13 C 3.612939 2.449206 1.449440 4.672379 12.126212 14 C 4.389447 3.429837 2.506158 3.796683 11.414077 15 C 4.561687 3.364081 2.991231 4.690325 12.130402 16 C 4.558976 3.911265 3.606943 5.629918 12.995800 17 C 5.285575 4.542872 4.603135 6.675277 13.792319 18 C 5.985675 4.767956 5.096618 6.924661 13.775954 19 C 5.954091 4.300374 4.656414 6.202807 12.992919 20 C 5.277344 3.568001 3.633462 5.089273 12.183683 21 C 5.813515 4.649487 3.793853 2.386355 9.960285 22 C 6.771465 5.875914 4.860882 1.345561 8.930308 23 C 8.485949 8.008136 6.824893 2.312190 7.791462 24 C 8.898990 8.060806 7.015365 1.344614 6.877573 25 C 10.322789 9.370661 8.380603 2.445976 5.401906 26 C 11.314742 10.536017 9.466523 3.729230 4.841900 27 C 12.635992 11.760680 10.736251 4.874185 3.516093 28 C 13.052785 11.950876 11.042428 5.079244 2.596649 29 C 12.209658 10.942505 10.132707 4.231346 3.518319 30 C 10.839641 9.619439 8.780229 2.843519 4.842758 31 C 14.458620 13.304467 12.426784 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013522 16.504383 33 H 2.152548 3.245287 2.138267 6.592612 14.025869 34 H 4.371766 4.263259 3.727193 5.830205 13.220072 35 H 6.820051 5.663132 6.104560 7.853723 14.457164 36 H 6.326288 4.811195 4.210959 2.560389 9.753776 37 H 9.199574 8.902705 7.668470 3.347635 7.725278 38 H 11.156805 10.593004 9.439299 4.087044 5.639695 39 H 13.427600 12.661902 11.590096 5.836326 3.498261 40 H 12.710758 11.289098 10.584978 4.868412 3.501305 41 H 10.255330 8.880201 8.146184 2.482555 5.659257 42 H 4.218604 2.507973 2.056758 4.781452 12.001800 43 H 3.991091 3.241970 2.081442 4.534011 11.810558 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368907 3.300447 1.559190 0.000000 15 C 4.253924 3.831338 2.579211 1.572834 0.000000 16 C 4.426400 4.041029 3.615816 2.579687 1.401519 17 C 4.943271 5.052738 4.761726 3.852962 2.405047 18 C 5.342451 5.808331 5.145213 4.385628 2.812830 19 C 5.165512 5.636414 4.464304 3.873198 2.429322 20 C 4.618763 4.717013 3.186303 2.597804 1.398667 21 C 5.724499 4.674038 2.501937 1.484952 2.454930 22 C 6.872516 5.535927 3.565897 2.581367 3.654850 23 C 8.859479 7.188206 5.634774 4.761853 5.902458 24 C 9.065499 7.620271 5.681623 4.817335 5.814959 25 C 10.430709 9.046882 7.002403 6.188812 7.092517 26 C 11.536688 10.013312 8.125817 7.328407 8.305477 27 C 12.805284 11.338241 9.363297 8.590354 9.504230 28 C 13.078240 11.785385 9.624876 8.875649 9.659399 29 C 12.119691 10.982820 8.702524 7.966331 8.643817 30 C 10.775118 9.611756 7.359266 6.590313 7.310891 31 C 14.453930 13.195243 10.999648 10.272765 11.015758 32 H 1.081413 3.140655 4.474182 5.328210 5.011013 33 H 3.156728 1.079714 2.864316 3.405733 4.218030 34 H 4.563607 3.811093 3.851345 2.806163 2.181076 35 H 6.131791 6.766682 6.218709 5.470231 3.897652 36 H 6.011453 5.288122 2.910361 2.196511 2.686248 37 H 9.681357 7.902755 6.546423 5.709521 6.866807 38 H 11.505439 9.845662 8.170855 7.376225 8.443254 39 H 13.667797 12.118354 10.242858 9.477302 10.434770 40 H 12.512578 11.525000 9.153704 8.457664 9.013121 41 H 10.079134 9.077513 6.727467 5.979890 6.576763 42 H 3.757461 3.344269 1.087172 2.182845 2.840023 43 H 4.117672 2.779147 1.092323 2.161202 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797588 2.391370 1.385074 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541234 5.716071 6.141369 5.528790 4.325376 23 C 6.509309 7.708094 8.310076 7.855021 6.713680 24 C 6.611414 7.702771 8.075525 7.454679 6.353219 25 C 7.920356 8.923438 9.176507 8.494006 7.468921 26 C 9.044493 10.083550 10.429820 9.816545 8.783539 27 C 10.273461 11.250360 11.506213 10.848562 9.871014 28 C 10.515364 11.391843 11.477716 10.726264 9.828919 29 C 9.571602 10.384436 10.356271 9.534127 8.677921 30 C 8.243216 9.112763 9.152477 8.349061 7.425113 31 C 11.877946 12.706904 12.731703 11.960408 11.114948 32 H 5.087244 5.351217 5.606667 5.500413 5.185080 33 H 4.361727 5.515450 6.417909 6.296312 5.292640 34 H 1.082559 2.132732 3.405269 3.878766 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880814 4.878876 3.926224 2.709417 37 H 7.371497 8.577049 9.256546 8.870313 7.743286 38 H 9.086388 10.192874 10.676398 10.151990 9.077800 39 H 11.152860 12.153803 12.470065 11.854984 10.866609 40 H 9.986172 10.702217 10.534518 9.648387 8.882162 41 H 7.580143 8.381787 8.308379 7.432118 6.546658 42 H 4.074818 5.032281 5.118630 4.192664 2.940452 43 H 4.482589 5.720760 6.186405 5.510979 4.196079 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441813 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560667 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494454 5.570487 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775683 6.641563 5.713803 4.238128 32 H 6.658291 7.859032 9.903580 10.065843 11.412083 33 H 4.676580 5.290430 6.628522 7.233764 8.680759 34 H 3.900122 4.641536 6.315851 6.645878 8.019272 35 H 6.055986 7.137993 9.257694 8.990628 10.031727 36 H 1.084014 2.088843 4.474890 3.881172 4.940354 37 H 4.857231 3.504363 1.080703 2.238432 2.945256 38 H 6.231245 4.867194 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973249 6.210181 5.929860 4.636716 3.411771 41 H 4.495925 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894155 6.110693 5.916377 7.111118 43 H 2.761351 3.462314 5.197925 5.366279 6.681120 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459358 3.727147 32 H 12.548834 13.801567 14.027171 13.025793 11.695126 33 H 9.533743 10.886764 11.449687 10.757071 9.386907 34 H 9.029231 10.313325 10.695181 9.864201 8.515822 35 H 11.281255 12.312860 12.231995 11.094018 9.943860 36 H 6.273096 7.347544 7.337872 6.240103 4.937730 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149500 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320767 9.472090 9.581951 8.556673 7.267675 43 H 7.697597 8.948480 9.306028 8.489949 7.162818 31 32 33 34 35 31 C 0.000000 32 H 15.389219 0.000000 33 H 12.870231 4.171375 0.000000 34 H 12.084687 5.295366 3.910116 0.000000 35 H 13.443374 6.251055 7.400006 4.271275 0.000000 36 H 8.658023 6.852420 5.459301 4.524395 5.861414 37 H 6.615316 10.740412 7.238135 7.070895 10.189824 38 H 4.586826 12.546324 9.263091 8.942671 11.555592 39 H 2.679387 14.682679 11.601297 11.124867 13.278071 40 H 2.681492 13.369463 11.386013 10.378837 11.214987 41 H 4.603275 10.954241 8.964045 7.966180 9.086012 42 H 10.907153 4.600988 3.844303 4.544823 6.154142 43 H 10.682590 5.144556 2.779003 4.540873 7.267783 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629318 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561477 6.342212 4.964908 4.310447 0.000000 41 H 4.129151 4.812384 4.307354 4.963803 2.478299 42 H 2.691831 7.084787 8.496321 10.405276 8.891312 43 H 3.311823 6.029266 7.664583 9.771428 9.018773 41 42 43 41 H 0.000000 42 H 6.528795 0.000000 43 H 6.651321 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267022720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000055 0.000031 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2520. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2734 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2925 232. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000405 -0.000000036 -0.000000062 2 9 -0.000000683 0.000001012 0.000000288 3 9 0.000000452 0.000000222 0.000000378 4 8 -0.000000718 0.000000170 -0.000000131 5 1 -0.000000424 0.000000286 -0.000000171 6 7 -0.000000812 -0.000000022 -0.000000566 7 7 -0.000000358 -0.000000227 -0.000000144 8 7 -0.000000512 -0.000000061 -0.000000237 9 7 0.000000180 -0.000000174 0.000000288 10 7 0.000001341 -0.000000426 0.000000476 11 6 -0.000000695 -0.000000141 -0.000000510 12 6 -0.000000887 -0.000000157 -0.000000528 13 6 -0.000000228 -0.000000291 -0.000000397 14 6 -0.000000105 -0.000000189 -0.000000074 15 6 -0.000000281 0.000000324 0.000000011 16 6 -0.000000444 0.000000608 0.000000105 17 6 -0.000000467 0.000000701 0.000000174 18 6 -0.000000232 0.000000711 0.000000363 19 6 0.000000077 0.000000937 0.000000335 20 6 -0.000000127 -0.000000038 0.000000105 21 6 -0.000000040 0.000000011 0.000000060 22 6 0.000000009 -0.000000232 -0.000000191 23 6 -0.000000107 -0.000000059 -0.000000127 24 6 0.000000222 -0.000000212 -0.000000243 25 6 0.000000409 -0.000000304 0.000000144 26 6 0.000000414 -0.000000312 -0.000000105 27 6 0.000000610 -0.000000425 0.000000146 28 6 0.000000889 -0.000000326 0.000000336 29 6 0.000000981 -0.000000208 0.000000271 30 6 0.000000753 -0.000000277 0.000000195 31 6 0.000001198 -0.000000448 0.000000265 32 1 -0.000000700 -0.000000004 -0.000000350 33 1 -0.000000895 -0.000000167 -0.000000532 34 1 -0.000000678 0.000000593 0.000000047 35 1 -0.000000136 0.000000968 0.000000524 36 1 0.000000243 -0.000000014 0.000000051 37 1 -0.000000199 -0.000000083 -0.000000313 38 1 0.000000150 -0.000000239 -0.000000078 39 1 0.000000580 -0.000000384 0.000000034 40 1 0.000001201 -0.000000280 0.000000437 41 1 0.000000770 -0.000000182 0.000000291 42 1 -0.000000056 -0.000000301 -0.000000211 43 1 -0.000000289 -0.000000322 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001341 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000053 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= 2.41D-11 DEPred=-2.55D-11 R=-9.45D-01 Trust test=-9.45D-01 RLast= 1.23D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00344 0.00403 0.00637 0.00918 Eigenvalues --- 0.01215 0.01480 0.01482 0.01622 0.01734 Eigenvalues --- 0.01756 0.01766 0.01946 0.02005 0.02015 Eigenvalues --- 0.02019 0.02083 0.02085 0.02088 0.02127 Eigenvalues --- 0.02130 0.02155 0.02159 0.02166 0.02230 Eigenvalues --- 0.02249 0.02315 0.02357 0.02422 0.02450 Eigenvalues --- 0.02481 0.03730 0.04577 0.04792 0.05515 Eigenvalues --- 0.05773 0.06386 0.06519 0.07310 0.07548 Eigenvalues --- 0.07787 0.08186 0.09455 0.12277 0.12931 Eigenvalues --- 0.14992 0.15661 0.15779 0.15969 0.15990 Eigenvalues --- 0.16001 0.16006 0.16011 0.16019 0.16095 Eigenvalues --- 0.16239 0.17195 0.19141 0.19895 0.22034 Eigenvalues --- 0.22618 0.22846 0.23056 0.23695 0.23820 Eigenvalues --- 0.23971 0.24012 0.24320 0.24843 0.24953 Eigenvalues --- 0.25039 0.25124 0.25205 0.25701 0.25801 Eigenvalues --- 0.26607 0.28074 0.31100 0.32918 0.33518 Eigenvalues --- 0.34411 0.34675 0.35015 0.35137 0.35293 Eigenvalues --- 0.35381 0.35398 0.35513 0.35567 0.35734 Eigenvalues --- 0.35912 0.35961 0.36385 0.37111 0.38738 Eigenvalues --- 0.38944 0.39832 0.40765 0.41268 0.41913 Eigenvalues --- 0.42466 0.43343 0.44434 0.44613 0.45134 Eigenvalues --- 0.45252 0.45868 0.46075 0.46107 0.47933 Eigenvalues --- 0.48024 0.49401 0.50465 0.50620 0.50914 Eigenvalues --- 0.52330 0.52988 0.53768 0.54963 0.56498 Eigenvalues --- 0.58684 0.64757 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.09648103D-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: 0.75630 0.24370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 -0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 -0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 -0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 -0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 -0.00000 0.00000 0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 -0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 -0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 -0.00000 0.00000 0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 0.00000 0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 -0.00000 0.00000 0.00000 2.61741 R29 2.05807 -0.00000 -0.00000 0.00000 0.00000 2.05807 R30 2.58824 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 -0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R33 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 -0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 0.00000 -0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 0.00000 2.70773 R44 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 -0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 -0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 0.00000 -0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11228 -0.00000 -0.00000 0.00000 -0.00000 2.11228 A7 2.25925 0.00000 -0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 -0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 -0.00000 0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 -0.00000 -0.00000 -0.00000 1.87614 A17 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A18 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 -0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 -0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 -0.00000 -0.00000 -0.00000 1.93508 A25 1.92901 0.00000 -0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 -0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 0.00000 2.13432 A32 2.07115 0.00000 -0.00000 0.00000 0.00000 2.07115 A33 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 A34 2.08800 0.00000 -0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 -0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.672361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178042 5.330329 7.730187 2 9 0 -0.352883 7.443759 1.380227 3 9 0 2.909350 10.176700 4.807712 4 8 0 2.680714 5.922015 5.015103 5 1 0 1.731774 5.729106 4.975720 6 7 0 5.249975 6.054639 1.654336 7 7 0 4.961437 8.133728 2.521378 8 7 0 4.759886 7.181862 3.477082 9 7 0 1.859515 7.716621 8.755529 10 7 0 -0.060419 9.160752 15.994490 11 6 0 5.251097 7.404955 1.454616 12 6 0 4.933698 5.954633 2.936074 13 6 0 4.386118 7.547839 4.828834 14 6 0 2.869995 7.325270 5.116768 15 6 0 1.982089 8.111183 4.083439 16 6 0 1.173056 7.414087 3.175816 17 6 0 0.426727 8.133050 2.249148 18 6 0 0.412353 9.532055 2.231665 19 6 0 1.241750 10.210050 3.109648 20 6 0 2.015701 9.506581 3.993983 21 6 0 2.515126 7.838556 6.464242 22 6 0 2.177202 7.115189 7.594542 23 6 0 1.755417 5.489081 9.366636 24 6 0 1.630073 6.836783 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078471 6.424705 12.165526 27 6 0 0.736585 6.894723 13.426845 28 6 0 0.579618 8.274765 13.639078 29 6 0 0.769870 9.174097 12.575570 30 6 0 1.111198 8.693867 11.318848 31 6 0 0.226518 8.763799 14.938803 32 1 0 5.477143 7.862359 0.501128 33 1 0 4.820158 5.044641 3.505991 34 1 0 1.146717 6.332543 3.137031 35 1 0 -0.286024 10.036846 1.565666 36 1 0 2.515923 8.915212 6.590326 37 1 0 1.611057 4.610614 9.979314 38 1 0 1.198635 5.356431 12.026106 39 1 0 0.591950 6.201114 14.247269 40 1 0 0.649124 10.238953 12.739775 41 1 0 1.258399 9.382220 10.495503 42 1 0 4.637840 8.596676 4.964919 43 1 0 4.954800 6.938735 5.535066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155010 0.000000 3 F 5.706399 5.464319 0.000000 4 O 2.823908 4.973002 4.265868 0.000000 5 H 2.818735 4.495932 4.603912 0.969150 0.000000 6 N 6.846705 5.778997 5.693302 4.232428 4.849257 7 N 6.537433 5.479077 3.689460 4.038816 4.715583 8 N 5.308767 5.532251 3.763524 2.876749 3.677755 9 N 2.616710 7.704819 4.768585 4.229156 4.272410 10 N 9.379848 14.717687 11.618765 11.770734 11.679103 11 C 7.289070 5.604608 4.940607 4.634981 5.252835 12 C 5.564793 5.708423 5.042506 3.065838 3.803069 13 C 4.267412 5.861899 3.015328 2.363557 3.221010 14 C 3.359843 4.935861 2.868400 1.419608 1.965497 15 C 4.590242 3.633855 2.377130 2.479623 2.555996 16 C 5.108262 2.356589 3.648264 2.807541 2.528039 17 C 6.400324 1.355706 4.109279 4.197576 3.862161 18 C 7.141842 2.381494 3.645076 5.091697 4.871666 19 C 6.785109 3.631270 2.380214 4.908015 4.878648 20 C 5.605949 4.086215 1.381963 3.786033 3.913278 21 C 2.829744 5.850517 2.892477 2.408434 2.697984 22 C 1.790007 6.717664 4.204202 2.886294 2.996308 23 C 1.697580 8.488135 6.639965 4.469837 4.397535 24 C 2.575571 8.619068 6.097479 4.931831 4.898346 25 C 4.010745 9.850073 7.099972 6.395080 6.338276 26 C 4.698823 10.927484 8.459729 7.344959 7.252860 27 C 6.080874 12.108236 9.475323 8.688106 8.588980 28 C 6.792618 12.322320 9.329419 9.182755 9.102836 29 C 6.343125 11.383776 8.119250 8.449143 8.399461 30 C 5.032895 10.123364 6.915710 7.062842 7.029239 31 C 8.219568 13.634999 10.575107 10.610307 10.523221 32 H 8.339937 5.910774 5.522355 5.653400 6.212933 33 H 4.990615 6.085639 5.628827 2.761237 3.488081 34 H 4.813019 2.563194 4.547042 2.459438 2.021684 35 H 8.137828 2.600569 4.554210 6.134491 5.852914 36 H 3.776882 6.127019 2.218975 3.386401 3.656927 37 H 2.428587 9.264344 7.707941 5.244743 5.128504 38 H 4.406227 10.958964 8.846851 7.188227 7.080330 39 H 6.763602 12.961391 10.501470 9.469621 9.353268 40 H 7.178311 11.741229 8.248038 9.079310 9.043860 41 H 4.991045 9.457385 5.975601 6.635569 6.636063 42 H 4.936228 6.251924 2.347097 3.314615 4.082682 43 H 3.887920 6.759382 3.898375 2.544710 3.487688 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042657 6.975710 6.046497 0.000000 10 N 15.604110 14.415220 13.558646 7.627203 0.000000 11 C 1.365007 1.324007 2.093186 8.056258 15.578927 12 C 1.323965 2.218378 1.352403 6.813315 14.343732 13 C 3.612939 2.449206 1.449440 4.672381 12.126214 14 C 4.389447 3.429838 2.506158 3.796683 11.414077 15 C 4.561687 3.364083 2.991231 4.690323 12.130399 16 C 4.558976 3.911266 3.606943 5.629916 12.995796 17 C 5.285576 4.542874 4.603135 6.675275 13.792314 18 C 5.985676 4.767958 5.096618 6.924657 13.775948 19 C 5.954094 4.300377 4.656416 6.202805 12.992915 20 C 5.277346 3.568004 3.633464 5.089270 12.183680 21 C 5.813515 4.649488 3.793854 2.386355 9.960284 22 C 6.771466 5.875915 4.860883 1.345561 8.930308 23 C 8.485951 8.008138 6.824895 2.312190 7.791462 24 C 8.898991 8.060808 7.015367 1.344613 6.877573 25 C 10.322791 9.370663 8.380605 2.445976 5.401906 26 C 11.314747 10.536022 9.466529 3.729230 4.841900 27 C 12.635996 11.760685 10.736256 4.874185 3.516093 28 C 13.052787 11.950878 11.042430 5.079244 2.596649 29 C 12.209656 10.942503 10.132706 4.231345 3.518320 30 C 10.839639 9.619437 8.780227 2.843518 4.842758 31 C 14.458621 13.304469 12.426786 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013524 16.504385 33 H 2.152548 3.245286 2.138267 6.592612 14.025870 34 H 4.371766 4.263260 3.727193 5.830203 13.220069 35 H 6.820052 5.663134 6.104560 7.853719 14.457158 36 H 6.326288 4.811195 4.210958 2.560389 9.753775 37 H 9.199576 8.902707 7.668473 3.347635 7.725279 38 H 11.156812 10.593013 9.439308 4.087045 5.639695 39 H 13.427606 12.661909 11.590104 5.836326 3.498261 40 H 12.710754 11.289095 10.584973 4.868411 3.501306 41 H 10.255325 8.880196 8.146178 2.482554 5.659257 42 H 4.218604 2.507973 2.056758 4.781455 12.001803 43 H 3.991092 3.241969 2.081442 4.534013 11.810561 11 12 13 14 15 11 C 0.000000 12 C 2.097354 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368908 3.300446 1.559190 0.000000 15 C 4.253925 3.831338 2.579211 1.572834 0.000000 16 C 4.426401 4.041028 3.615816 2.579687 1.401519 17 C 4.943273 5.052737 4.761726 3.852962 2.405047 18 C 5.342453 5.808331 5.145213 4.385628 2.812830 19 C 5.165515 5.636415 4.464305 3.873199 2.429323 20 C 4.618766 4.717013 3.186303 2.597804 1.398667 21 C 5.724500 4.674038 2.501937 1.484952 2.454930 22 C 6.872517 5.535927 3.565899 2.581368 3.654849 23 C 8.859482 7.188208 5.634778 4.761853 5.902455 24 C 9.065501 7.620272 5.681625 4.817335 5.814956 25 C 10.430711 9.046883 7.002405 6.188812 7.092515 26 C 11.536693 10.013317 8.125823 7.328407 8.305472 27 C 12.805289 11.338245 9.363303 8.590354 9.504225 28 C 13.078242 11.785386 9.624878 8.875649 9.659396 29 C 12.119690 10.982818 8.702522 7.966330 8.643816 30 C 10.775116 9.611754 7.359264 6.590312 7.310890 31 C 14.453932 13.195244 10.999650 10.272765 11.015756 32 H 1.081413 3.140655 4.474182 5.328210 5.011015 33 H 3.156728 1.079714 2.864316 3.405732 4.218029 34 H 4.563608 3.811092 3.851345 2.806163 2.181076 35 H 6.131793 6.766681 6.218708 5.470231 3.897652 36 H 6.011454 5.288121 2.910360 2.196510 2.686248 37 H 9.681359 7.902757 6.546427 5.709521 6.866804 38 H 11.505447 9.845670 8.170866 7.376227 8.443248 39 H 13.667804 12.118361 10.242866 9.477302 10.434764 40 H 12.512574 11.524996 9.153699 8.457662 9.013122 41 H 10.079129 9.077507 6.727460 5.979889 6.576764 42 H 3.757460 3.344269 1.087172 2.182845 2.840022 43 H 4.117672 2.779148 1.092323 2.161202 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391370 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022236 22 C 4.541232 5.716069 6.141367 5.528789 4.325375 23 C 6.509305 7.708089 8.310071 7.855017 6.713677 24 C 6.611410 7.702766 8.075521 7.454675 6.353216 25 C 7.920352 8.923433 9.176501 8.494001 7.468918 26 C 9.044485 10.083539 10.429809 9.816537 8.783534 27 C 10.273453 11.250350 11.506203 10.848554 9.871009 28 C 10.515360 11.391838 11.477711 10.726260 9.828915 29 C 9.571603 10.384437 10.356270 9.534125 8.677919 30 C 8.243217 9.112764 9.152477 8.349060 7.425111 31 C 11.877943 12.706899 12.731697 11.960403 11.114944 32 H 5.087246 5.351220 5.606670 5.500417 5.185083 33 H 4.361725 5.515448 6.417908 6.296312 5.292639 34 H 1.082559 2.132732 3.405269 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880814 4.878876 3.926225 2.709417 37 H 7.371492 8.577043 9.256541 8.870309 7.743282 38 H 9.086377 10.192859 10.676383 10.151980 9.077794 39 H 11.152850 12.153790 12.470051 11.854974 10.866603 40 H 9.986175 10.702222 10.534521 9.648387 8.882161 41 H 7.580148 8.381795 8.308385 7.432121 6.546658 42 H 4.074817 5.032279 5.118628 4.192663 2.940452 43 H 4.482590 5.720760 6.186404 5.510979 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713803 4.238128 32 H 6.658292 7.859033 9.903582 10.065845 11.412085 33 H 4.676579 5.290429 6.628524 7.233765 8.680760 34 H 3.900122 4.641534 6.315847 6.645875 8.019268 35 H 6.055986 7.137990 9.257688 8.990622 10.031721 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495923 3.794628 4.083859 2.679366 2.152533 42 H 2.707145 3.894158 6.110698 5.916381 7.111121 43 H 2.761351 3.462316 5.197930 5.366283 6.681124 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459358 3.727147 32 H 12.548838 13.801572 14.027173 13.025791 11.695125 33 H 9.533748 10.886768 11.449688 10.757068 9.386904 34 H 9.029223 10.313318 10.695178 9.864201 8.515823 35 H 11.281242 12.312848 12.231989 11.094018 9.943861 36 H 6.273097 7.347544 7.337871 6.240101 4.937728 37 H 2.890345 4.226975 5.280506 5.317284 4.326334 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320776 9.472098 9.581954 8.556671 7.267673 43 H 7.697607 8.948489 9.306031 8.489946 7.162814 31 32 33 34 35 31 C 0.000000 32 H 15.389221 0.000000 33 H 12.870232 4.171375 0.000000 34 H 12.084684 5.295367 3.910114 0.000000 35 H 13.443368 6.251058 7.400004 4.271275 0.000000 36 H 8.658023 6.852421 5.459300 4.524395 5.861414 37 H 6.615317 10.740414 7.238137 7.070891 10.189818 38 H 4.586826 12.546332 9.263099 8.942659 11.555575 39 H 2.679387 14.682686 11.601303 11.124857 13.278055 40 H 2.681492 13.369460 11.386008 10.378841 11.214992 41 H 4.603275 10.954237 8.964039 7.966186 9.086020 42 H 10.907156 4.600987 3.844304 4.544822 6.154140 43 H 10.682592 5.144556 2.779005 4.540874 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561475 6.342212 4.964908 4.310447 0.000000 41 H 4.129148 4.812384 4.307354 4.963803 2.478299 42 H 2.691830 7.084792 8.496334 10.405286 8.891306 43 H 3.311821 6.029271 7.664599 9.771440 9.018765 41 42 43 41 H 0.000000 42 H 6.528787 0.000000 43 H 6.651311 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098670 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267349351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000013 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1961 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3224 1000. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000358 -0.000000092 -0.000000181 2 9 -0.000000626 0.000001063 0.000000321 3 9 0.000000281 0.000000095 0.000000222 4 8 -0.000000595 0.000000105 -0.000000169 5 1 -0.000000536 0.000000282 -0.000000155 6 7 -0.000000895 -0.000000055 -0.000000408 7 7 -0.000000342 -0.000000066 -0.000000308 8 7 -0.000000507 -0.000000186 -0.000000320 9 7 0.000000208 -0.000000148 0.000000138 10 7 0.000001354 -0.000000438 0.000000446 11 6 -0.000000700 -0.000000044 -0.000000411 12 6 -0.000000805 -0.000000286 -0.000000570 13 6 -0.000000302 -0.000000266 -0.000000283 14 6 -0.000000144 -0.000000050 -0.000000011 15 6 -0.000000242 0.000000451 0.000000056 16 6 -0.000000480 0.000000578 0.000000099 17 6 -0.000000550 0.000000625 0.000000128 18 6 -0.000000172 0.000000829 0.000000419 19 6 0.000000153 0.000000617 0.000000447 20 6 -0.000000019 0.000000212 0.000000092 21 6 -0.000000016 -0.000000016 -0.000000033 22 6 0.000000003 -0.000000082 -0.000000158 23 6 -0.000000128 -0.000000075 -0.000000109 24 6 0.000000207 -0.000000218 -0.000000093 25 6 0.000000423 -0.000000265 0.000000126 26 6 0.000000408 -0.000000273 -0.000000075 27 6 0.000000631 -0.000000424 0.000000123 28 6 0.000000911 -0.000000325 0.000000276 29 6 0.000000973 -0.000000229 0.000000252 30 6 0.000000730 -0.000000277 0.000000229 31 6 0.000001165 -0.000000414 0.000000345 32 1 -0.000000695 -0.000000010 -0.000000349 33 1 -0.000000896 -0.000000151 -0.000000553 34 1 -0.000000683 0.000000554 0.000000014 35 1 -0.000000162 0.000000991 0.000000503 36 1 0.000000237 -0.000000045 0.000000076 37 1 -0.000000217 -0.000000170 -0.000000253 38 1 0.000000163 -0.000000287 -0.000000080 39 1 0.000000587 -0.000000396 0.000000057 40 1 0.000001187 -0.000000281 0.000000442 41 1 0.000000758 -0.000000173 0.000000285 42 1 -0.000000055 -0.000000293 -0.000000206 43 1 -0.000000255 -0.000000367 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 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= 2.32D-11 DEPred=-3.67D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00342 0.00408 0.00643 0.00904 Eigenvalues --- 0.01213 0.01476 0.01481 0.01623 0.01734 Eigenvalues --- 0.01755 0.01767 0.01945 0.01998 0.02015 Eigenvalues --- 0.02018 0.02081 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02155 0.02159 0.02166 0.02234 Eigenvalues --- 0.02257 0.02318 0.02363 0.02423 0.02448 Eigenvalues --- 0.02482 0.03743 0.04591 0.04793 0.05511 Eigenvalues --- 0.05758 0.06343 0.06465 0.07306 0.07581 Eigenvalues --- 0.07772 0.08186 0.09440 0.12254 0.12922 Eigenvalues --- 0.15052 0.15563 0.15780 0.15967 0.15990 Eigenvalues --- 0.16001 0.16005 0.16007 0.16016 0.16100 Eigenvalues --- 0.16223 0.17242 0.19113 0.19731 0.22034 Eigenvalues --- 0.22579 0.22839 0.23050 0.23685 0.23801 Eigenvalues --- 0.23969 0.24029 0.24340 0.24801 0.24928 Eigenvalues --- 0.25042 0.25111 0.25222 0.25704 0.25806 Eigenvalues --- 0.26614 0.28094 0.31043 0.32931 0.33494 Eigenvalues --- 0.34405 0.34667 0.35014 0.35123 0.35291 Eigenvalues --- 0.35382 0.35398 0.35512 0.35566 0.35721 Eigenvalues --- 0.35913 0.35962 0.36365 0.36916 0.38717 Eigenvalues --- 0.38938 0.39868 0.40699 0.41286 0.41919 Eigenvalues --- 0.42495 0.43301 0.44379 0.44630 0.45067 Eigenvalues --- 0.45312 0.45866 0.46070 0.46108 0.47896 Eigenvalues --- 0.48043 0.49407 0.50424 0.50617 0.50900 Eigenvalues --- 0.52295 0.52970 0.53728 0.54979 0.56145 Eigenvalues --- 0.58639 0.64727 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.30922181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.52613358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A18 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92901 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 0.00000 0.00000 0.00000 0.00000 2.07116 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.264943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178026 5.330329 7.730185 2 9 0 -0.352878 7.443779 1.380218 3 9 0 2.909362 10.176699 4.807713 4 8 0 2.680701 5.922015 5.015102 5 1 0 1.731761 5.729112 4.975716 6 7 0 5.249970 6.054630 1.654339 7 7 0 4.961445 8.133719 2.521384 8 7 0 4.759884 7.181853 3.477085 9 7 0 1.859511 7.716622 8.755528 10 7 0 -0.060411 9.160748 15.994495 11 6 0 5.251103 7.404946 1.454622 12 6 0 4.933688 5.954623 2.936075 13 6 0 4.386115 7.547829 4.828837 14 6 0 2.869990 7.325268 5.116768 15 6 0 1.982091 8.111188 4.083436 16 6 0 1.173056 7.414097 3.175811 17 6 0 0.426734 8.133065 2.249141 18 6 0 0.412369 9.532070 2.231659 19 6 0 1.241768 10.210059 3.109644 20 6 0 2.015712 9.506586 3.993981 21 6 0 2.515121 7.838556 6.464241 22 6 0 2.177194 7.115190 7.594541 23 6 0 1.755405 5.489082 9.366634 24 6 0 1.630068 6.836784 9.746097 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078519 6.424708 12.165537 27 6 0 0.736635 6.894725 13.426857 28 6 0 0.579622 8.274763 13.639081 29 6 0 0.769825 9.174093 12.575562 30 6 0 1.111151 8.693864 11.318838 31 6 0 0.226524 8.763796 14.938807 32 1 0 5.477156 7.862350 0.501135 33 1 0 4.820139 5.044630 3.505990 34 1 0 1.146711 6.332553 3.137026 35 1 0 -0.286002 10.036865 1.565657 36 1 0 2.515923 8.915212 6.590326 37 1 0 1.611038 4.610616 9.979311 38 1 0 1.198724 5.356437 12.026126 39 1 0 0.592040 6.201118 14.247291 40 1 0 0.649041 10.238946 12.739759 41 1 0 1.258315 9.382215 10.495485 42 1 0 4.637842 8.596666 4.964923 43 1 0 4.954792 6.938722 5.535070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155014 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495932 4.603912 0.969150 0.000000 6 N 6.846704 5.778995 5.693300 4.232429 4.849258 7 N 6.537432 5.479079 3.689460 4.038818 4.715585 8 N 5.308765 5.532250 3.763523 2.876749 3.677755 9 N 2.616710 7.704824 4.768586 4.229155 4.272412 10 N 9.379847 14.717698 11.618769 11.770733 11.679106 11 C 7.289069 5.604609 4.940606 4.634983 5.252837 12 C 5.564791 5.708420 5.042504 3.065838 3.803068 13 C 4.267409 5.861899 3.015328 2.363557 3.221010 14 C 3.359843 4.935861 2.868400 1.419608 1.965497 15 C 4.590244 3.633855 2.377130 2.479624 2.555996 16 C 5.108265 2.356589 3.648264 2.807542 2.528039 17 C 6.400327 1.355706 4.109279 4.197576 3.862162 18 C 7.141845 2.381494 3.645076 5.091698 4.871667 19 C 6.785111 3.631270 2.380214 4.908016 4.878648 20 C 5.605950 4.086215 1.381963 3.786033 3.913278 21 C 2.829743 5.850518 2.892477 2.408433 2.697985 22 C 1.790007 6.717666 4.204202 2.886293 2.996309 23 C 1.697580 8.488141 6.639965 4.469836 4.397538 24 C 2.575571 8.619075 6.097480 4.931830 4.898348 25 C 4.010745 9.850082 7.099974 6.395079 6.338278 26 C 4.698822 10.927512 8.459728 7.344958 7.252869 27 C 6.080873 12.108263 9.475323 8.688106 8.588988 28 C 6.792617 12.322330 9.329422 9.182754 9.102838 29 C 6.343124 11.383768 8.119256 8.449143 8.399457 30 C 5.032894 10.123353 6.915715 7.062841 7.029233 31 C 8.219567 13.635010 10.575111 10.610307 10.523223 32 H 8.339937 5.910777 5.522354 5.653402 6.212935 33 H 4.990612 6.085633 5.628826 2.761235 3.488078 34 H 4.813021 2.563194 4.547042 2.459439 2.021684 35 H 8.137832 2.600569 4.554211 6.134492 5.852914 36 H 3.776882 6.127019 2.218975 3.386401 3.656927 37 H 2.428587 9.264350 7.707941 5.244742 5.128506 38 H 4.406226 10.959006 8.846846 7.188226 7.080346 39 H 6.763601 12.961429 10.501469 9.469620 9.353281 40 H 7.178311 11.741208 8.248047 9.079309 9.043852 41 H 4.991045 9.457356 5.975610 6.635568 6.636051 42 H 4.936225 6.251924 2.347097 3.314615 4.082682 43 H 3.887916 6.759382 3.898375 2.544710 3.487688 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042656 6.975709 6.046495 0.000000 10 N 15.604108 14.415219 13.558644 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056257 15.578926 12 C 1.323965 2.218378 1.352403 6.813313 14.343730 13 C 3.612939 2.449206 1.449440 4.672379 12.126212 14 C 4.389447 3.429839 2.506158 3.796683 11.414078 15 C 4.561686 3.364085 2.991231 4.690326 12.130405 16 C 4.558975 3.911268 3.606943 5.629919 12.995803 17 C 5.285573 4.542876 4.603134 6.675279 13.792324 18 C 5.985672 4.767958 5.096616 6.924662 13.775960 19 C 5.954090 4.300376 4.656414 6.202809 12.992925 20 C 5.277343 3.568004 3.633462 5.089273 12.183687 21 C 5.813515 4.649489 3.793853 2.386355 9.960286 22 C 6.771465 5.875915 4.860882 1.345561 8.930309 23 C 8.485948 8.008136 6.824892 2.312190 7.791461 24 C 8.898989 8.060806 7.015364 1.344613 6.877573 25 C 10.322788 9.370661 8.380602 2.445976 5.401906 26 C 11.314736 10.536010 9.466515 3.729229 4.841900 27 C 12.635986 11.760675 10.736244 4.874185 3.516093 28 C 13.052785 11.950877 11.042428 5.079244 2.596649 29 C 12.209663 10.942511 10.132713 4.231346 3.518320 30 C 10.839646 9.619446 8.780235 2.843520 4.842758 31 C 14.458619 13.304468 12.426784 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013523 16.504384 33 H 2.152548 3.245287 2.138267 6.592610 14.025867 34 H 4.371766 4.263263 3.727193 5.830206 13.220074 35 H 6.820048 5.663134 6.104558 7.853725 14.457172 36 H 6.326288 4.811195 4.210958 2.560390 9.753778 37 H 9.199574 8.902705 7.668470 3.347634 7.725275 38 H 11.156793 10.592992 9.439285 4.087043 5.639695 39 H 13.427591 12.661893 11.590086 5.836325 3.498261 40 H 12.710766 11.289109 10.584988 4.868413 3.501306 41 H 10.255340 8.880214 8.146197 2.482556 5.659257 42 H 4.218604 2.507972 2.056758 4.781453 12.001801 43 H 3.991092 3.241969 2.081442 4.534010 11.810557 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368909 3.300445 1.559190 0.000000 15 C 4.253926 3.831336 2.579211 1.572834 0.000000 16 C 4.426403 4.041026 3.615816 2.579687 1.401519 17 C 4.943274 5.052734 4.761726 3.852962 2.405047 18 C 5.342452 5.808327 5.145212 4.385628 2.812830 19 C 5.165513 5.636412 4.464304 3.873199 2.429323 20 C 4.618765 4.717011 3.186302 2.597804 1.398666 21 C 5.724501 4.674038 2.501937 1.484952 2.454930 22 C 6.872516 5.535926 3.565898 2.581367 3.654850 23 C 8.859480 7.188205 5.634774 4.761853 5.902458 24 C 9.065499 7.620269 5.681622 4.817334 5.814959 25 C 10.430709 9.046880 7.002402 6.188812 7.092518 26 C 11.536682 10.013304 8.125808 7.328405 8.305481 27 C 12.805279 11.338234 9.363290 8.590352 9.504234 28 C 13.078240 11.785384 9.624875 8.875649 9.659401 29 C 12.119697 10.982825 8.702530 7.966332 8.643816 30 C 10.775124 9.611761 7.359273 6.590315 7.310889 31 C 14.453931 13.195242 10.999648 10.272766 11.015760 32 H 1.081413 3.140656 4.474181 5.328212 5.011016 33 H 3.156728 1.079714 2.864316 3.405730 4.218025 34 H 4.563611 3.811090 3.851345 2.806163 2.181076 35 H 6.131791 6.766677 6.218707 5.470231 3.897652 36 H 6.011454 5.288121 2.910361 2.196511 2.686248 37 H 9.681358 7.902755 6.546424 5.709521 6.866806 38 H 11.505428 9.845648 8.170840 7.376222 8.443260 39 H 13.667789 12.118344 10.242847 9.477300 10.434776 40 H 12.512588 11.525009 9.153716 8.457666 9.013118 41 H 10.079145 9.077523 6.727481 5.979893 6.576757 42 H 3.757460 3.344270 1.087172 2.182844 2.840022 43 H 4.117672 2.779149 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577021 4.713297 5.020390 4.301020 3.022237 22 C 4.541234 5.716072 6.141370 5.528791 4.325376 23 C 6.509309 7.708094 8.310077 7.855022 6.713680 24 C 6.611415 7.702772 8.075527 7.454681 6.353220 25 C 7.920358 8.923441 9.176510 8.494008 7.468923 26 C 9.044501 10.083562 10.429832 9.816553 8.783543 27 C 10.273469 11.250372 11.506225 10.848570 9.871019 28 C 10.515366 11.391847 11.477721 10.726269 9.828921 29 C 9.571598 10.384431 10.356267 9.534126 8.677921 30 C 8.243211 9.112756 9.152471 8.349058 7.425112 31 C 11.877949 12.706908 12.731708 11.960413 11.114951 32 H 5.087248 5.351222 5.606670 5.500415 5.185082 33 H 4.361720 5.515443 6.417903 6.296307 5.292636 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371496 8.577048 9.256546 8.870313 7.743285 38 H 9.086401 10.192892 10.676416 10.152002 9.077805 39 H 11.152872 12.153820 12.470082 11.854996 10.866615 40 H 9.986163 10.702206 10.534508 9.648381 8.882160 41 H 7.580131 8.381771 8.308364 7.432109 6.546654 42 H 4.074817 5.032279 5.118627 4.192662 2.940451 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047112 4.751616 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280952 2.805258 29 C 6.494456 5.570488 4.984766 3.769470 2.428635 30 C 5.125407 4.183187 3.807465 2.488280 1.405960 31 C 8.826777 7.775684 6.641561 5.713803 4.238128 32 H 6.658292 7.859033 9.903580 10.065843 11.412083 33 H 4.676578 5.290428 6.628520 7.233761 8.680756 34 H 3.900123 4.641536 6.315851 6.645879 8.019273 35 H 6.055987 7.137994 9.257695 8.990630 10.031732 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231242 4.867192 2.720365 2.752456 2.169678 39 H 8.182622 6.899806 5.067665 4.662866 3.411186 40 H 6.973252 6.210183 5.929858 4.636716 3.411771 41 H 4.495928 3.794630 4.083857 2.679366 2.152533 42 H 2.707144 3.894156 6.110694 5.916377 7.111117 43 H 2.761351 3.462314 5.197925 5.366278 6.681118 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548828 13.801563 14.027172 13.025798 11.695133 33 H 9.533734 10.886756 11.449685 10.757074 9.386911 34 H 9.029239 10.313333 10.695183 9.864196 8.515815 35 H 11.281270 12.312875 12.232002 11.094014 9.943854 36 H 6.273095 7.347543 7.337873 6.240106 4.937733 37 H 2.890344 4.226974 5.280502 5.317281 4.326330 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320758 9.472082 9.581951 8.556682 7.267685 43 H 7.697584 8.948469 9.306026 8.489957 7.162827 31 32 33 34 35 31 C 0.000000 32 H 15.389220 0.000000 33 H 12.870229 4.171375 0.000000 34 H 12.084689 5.295371 3.910109 0.000000 35 H 13.443382 6.251057 7.399999 4.271275 0.000000 36 H 8.658025 6.852421 5.459299 4.524395 5.861415 37 H 6.615314 10.740413 7.238134 7.070894 10.189824 38 H 4.586826 12.546314 9.263076 8.942685 11.555614 39 H 2.679387 14.682672 11.601285 11.124879 13.278093 40 H 2.681492 13.369473 11.386020 10.378828 11.214976 41 H 4.603275 10.954252 8.964055 7.966167 9.085995 42 H 10.907154 4.600986 3.844304 4.544822 6.154139 43 H 10.682588 5.144555 2.779007 4.540874 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629315 2.217138 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561481 6.342208 4.964909 4.310447 0.000000 41 H 4.129157 4.812380 4.307354 4.963803 2.478299 42 H 2.691830 7.084788 8.496305 10.405264 8.891326 43 H 3.311822 6.029267 7.664560 9.771411 9.018787 41 42 43 41 H 0.000000 42 H 6.528814 0.000000 43 H 6.651340 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266703061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000038 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 929 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2166 395. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000349 -0.000000082 -0.000000218 2 9 -0.000000660 0.000001044 0.000000305 3 9 0.000000305 0.000000095 0.000000206 4 8 -0.000000582 0.000000098 -0.000000217 5 1 -0.000000562 0.000000272 -0.000000145 6 7 -0.000000886 -0.000000079 -0.000000527 7 7 -0.000000380 -0.000000148 -0.000000236 8 7 -0.000000497 -0.000000154 -0.000000292 9 7 0.000000242 -0.000000089 0.000000043 10 7 0.000001364 -0.000000449 0.000000418 11 6 -0.000000678 -0.000000102 -0.000000395 12 6 -0.000000800 -0.000000124 -0.000000552 13 6 -0.000000286 -0.000000232 -0.000000308 14 6 -0.000000168 -0.000000018 -0.000000096 15 6 -0.000000279 0.000000320 0.000000030 16 6 -0.000000443 0.000000595 0.000000124 17 6 -0.000000433 0.000000784 0.000000224 18 6 -0.000000142 0.000000811 0.000000423 19 6 0.000000027 0.000000522 0.000000310 20 6 -0.000000021 0.000000250 0.000000195 21 6 -0.000000013 0.000000003 -0.000000037 22 6 -0.000000029 -0.000000110 -0.000000038 23 6 -0.000000111 -0.000000149 -0.000000148 24 6 0.000000186 -0.000000201 -0.000000015 25 6 0.000000419 -0.000000239 0.000000101 26 6 0.000000393 -0.000000297 -0.000000001 27 6 0.000000609 -0.000000339 0.000000117 28 6 0.000000912 -0.000000347 0.000000277 29 6 0.000000977 -0.000000279 0.000000329 30 6 0.000000731 -0.000000226 0.000000229 31 6 0.000001173 -0.000000423 0.000000304 32 1 -0.000000697 -0.000000020 -0.000000360 33 1 -0.000000897 -0.000000179 -0.000000545 34 1 -0.000000687 0.000000569 0.000000008 35 1 -0.000000142 0.000000978 0.000000541 36 1 0.000000228 -0.000000020 0.000000089 37 1 -0.000000220 -0.000000202 -0.000000227 38 1 0.000000152 -0.000000312 -0.000000099 39 1 0.000000582 -0.000000402 0.000000041 40 1 0.000001200 -0.000000276 0.000000435 41 1 0.000000774 -0.000000169 0.000000276 42 1 -0.000000040 -0.000000287 -0.000000202 43 1 -0.000000271 -0.000000385 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 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= -3.68D-11 DEPred=-3.26D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00344 0.00412 0.00622 0.00895 Eigenvalues --- 0.01217 0.01473 0.01480 0.01623 0.01734 Eigenvalues --- 0.01756 0.01767 0.01945 0.02001 0.02015 Eigenvalues --- 0.02019 0.02083 0.02085 0.02088 0.02127 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02231 Eigenvalues --- 0.02252 0.02318 0.02366 0.02423 0.02448 Eigenvalues --- 0.02486 0.03751 0.04612 0.04803 0.05512 Eigenvalues --- 0.05752 0.06388 0.06471 0.07313 0.07597 Eigenvalues --- 0.07784 0.08186 0.09439 0.12280 0.12937 Eigenvalues --- 0.15089 0.15506 0.15783 0.15964 0.15988 Eigenvalues --- 0.15998 0.16004 0.16007 0.16017 0.16102 Eigenvalues --- 0.16223 0.17229 0.19073 0.19809 0.22036 Eigenvalues --- 0.22578 0.22828 0.23049 0.23659 0.23784 Eigenvalues --- 0.23976 0.24028 0.24337 0.24763 0.24920 Eigenvalues --- 0.25044 0.25109 0.25236 0.25689 0.25809 Eigenvalues --- 0.26623 0.28105 0.31058 0.32942 0.33519 Eigenvalues --- 0.34402 0.34665 0.35015 0.35121 0.35292 Eigenvalues --- 0.35382 0.35398 0.35510 0.35564 0.35712 Eigenvalues --- 0.35910 0.35964 0.36331 0.36820 0.38728 Eigenvalues --- 0.38940 0.39903 0.40663 0.41282 0.41919 Eigenvalues --- 0.42463 0.43132 0.44320 0.44626 0.45022 Eigenvalues --- 0.45306 0.45867 0.46071 0.46106 0.47917 Eigenvalues --- 0.48090 0.49452 0.50419 0.50618 0.50936 Eigenvalues --- 0.52291 0.52960 0.53676 0.54980 0.55798 Eigenvalues --- 0.58650 0.64737 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.48221350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.54710934D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 -0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 -0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 -0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90489 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 -0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 -0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07116 0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 -0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 -0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 0.00000 0.00000 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0.00000 -0.00006 -0.00006 0.05718 D82 -3.08418 -0.00000 0.00000 -0.00006 -0.00006 -3.08423 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 0.00000 -0.00001 -0.00001 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 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=-5.021696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178046 5.330328 7.730189 2 9 0 -0.352884 7.443750 1.380230 3 9 0 2.909346 10.176700 4.807711 4 8 0 2.680718 5.922014 5.015105 5 1 0 1.731779 5.729104 4.975721 6 7 0 5.249971 6.054646 1.654332 7 7 0 4.961441 8.133734 2.521379 8 7 0 4.759886 7.181867 3.477080 9 7 0 1.859517 7.716620 8.755530 10 7 0 -0.060421 9.160754 15.994490 11 6 0 5.251099 7.404963 1.454615 12 6 0 4.933693 5.954637 2.936069 13 6 0 4.386119 7.547842 4.828833 14 6 0 2.869997 7.325269 5.116769 15 6 0 1.982089 8.111181 4.083439 16 6 0 1.173056 7.414082 3.175818 17 6 0 0.426725 8.133043 2.249150 18 6 0 0.412349 9.532048 2.231665 19 6 0 1.241746 10.210045 3.109648 20 6 0 2.015698 9.506579 3.993983 21 6 0 2.515128 7.838556 6.464243 22 6 0 2.177205 7.115189 7.594543 23 6 0 1.755420 5.489080 9.366637 24 6 0 1.630075 6.836782 9.746098 25 6 0 1.269224 7.314872 11.094963 26 6 0 1.078455 6.424705 12.165523 27 6 0 0.736569 6.894723 13.426841 28 6 0 0.579618 8.274766 13.639078 29 6 0 0.769885 9.174099 12.575573 30 6 0 1.111213 8.693868 11.318851 31 6 0 0.226517 8.763801 14.938802 32 1 0 5.477147 7.862368 0.501128 33 1 0 4.820150 5.044644 3.505984 34 1 0 1.146720 6.332538 3.137034 35 1 0 -0.286028 10.036837 1.565666 36 1 0 2.515924 8.915212 6.590327 37 1 0 1.611061 4.610614 9.979316 38 1 0 1.198606 5.356429 12.026101 39 1 0 0.591922 6.201113 14.247263 40 1 0 0.649150 10.238956 12.739780 41 1 0 1.258427 9.382222 10.495509 42 1 0 4.637839 8.596680 4.964917 43 1 0 4.954804 6.938740 5.535064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155008 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973001 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846707 5.778990 5.693299 4.232428 4.849255 7 N 6.537436 5.479083 3.689460 4.038821 4.715587 8 N 5.308769 5.532250 3.763523 2.876750 3.677754 9 N 2.616710 7.704818 4.768585 4.229155 4.272411 10 N 9.379849 14.717684 11.618764 11.770733 11.679104 11 C 7.289073 5.604611 4.940606 4.634984 5.252837 12 C 5.564795 5.708414 5.042503 3.065836 3.803064 13 C 4.267414 5.861898 3.015328 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419608 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108261 2.356589 3.648264 2.807541 2.528038 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141841 2.381494 3.645076 5.091697 4.871665 19 C 6.785108 3.631270 2.380214 4.908015 4.878647 20 C 5.605949 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408434 2.697985 22 C 1.790007 6.717663 4.204202 2.886293 2.996309 23 C 1.697580 8.488132 6.639965 4.469837 4.397536 24 C 2.575571 8.619066 6.097479 4.931830 4.898347 25 C 4.010745 9.850071 7.099972 6.395080 6.338277 26 C 4.698824 10.927476 8.459730 7.344958 7.252858 27 C 6.080875 12.108228 9.475323 8.688106 8.588979 28 C 6.792618 12.322318 9.329418 9.182754 9.102837 29 C 6.343125 11.383780 8.119248 8.449143 8.399464 30 C 5.032895 10.123368 6.915708 7.062842 7.029242 31 C 8.219568 13.634997 10.575106 10.610307 10.523222 32 H 8.339941 5.910780 5.522354 5.653404 6.212936 33 H 4.990615 6.085624 5.628824 2.761230 3.488072 34 H 4.813017 2.563194 4.547042 2.459438 2.021682 35 H 8.137827 2.600569 4.554210 6.134491 5.852913 36 H 3.776882 6.127020 2.218976 3.386401 3.656928 37 H 2.428586 9.264341 7.707941 5.244742 5.128504 38 H 4.406228 10.958951 8.846852 7.188227 7.080326 39 H 6.763602 12.961380 10.501471 9.469620 9.353265 40 H 7.178311 11.741237 8.248035 9.079309 9.043864 41 H 4.991045 9.457395 5.975599 6.635569 6.636068 42 H 4.936230 6.251923 2.347097 3.314615 4.082682 43 H 3.887923 6.759381 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975712 6.046498 0.000000 10 N 15.604112 14.415220 13.558647 7.627203 0.000000 11 C 1.365007 1.324007 2.093185 8.056259 15.578928 12 C 1.323965 2.218378 1.352403 6.813315 14.343734 13 C 3.612939 2.449206 1.449440 4.672382 12.126215 14 C 4.389446 3.429841 2.506158 3.796683 11.414077 15 C 4.561683 3.364087 2.991230 4.690323 12.130399 16 C 4.558971 3.911272 3.606942 5.629915 12.995795 17 C 5.285569 4.542880 4.603133 6.675274 13.792312 18 C 5.985669 4.767961 5.096616 6.924657 13.775946 19 C 5.954087 4.300379 4.656413 6.202805 12.992913 20 C 5.277341 3.568006 3.633461 5.089270 12.183679 21 C 5.813514 4.649490 3.793854 2.386354 9.960284 22 C 6.771466 5.875917 4.860884 1.345561 8.930308 23 C 8.485954 8.008141 6.824898 2.312190 7.791463 24 C 8.898993 8.060810 7.015369 1.344613 6.877573 25 C 10.322793 9.370665 8.380606 2.445976 5.401906 26 C 11.314752 10.536027 9.466534 3.729230 4.841900 27 C 12.636001 11.760689 10.736261 4.874185 3.516093 28 C 13.052788 11.950879 11.042431 5.079244 2.596649 29 C 12.209655 10.942501 10.132704 4.231345 3.518320 30 C 10.839638 9.619435 8.780224 2.843517 4.842758 31 C 14.458623 13.304469 12.426787 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504385 33 H 2.152548 3.245287 2.138267 6.592612 14.025873 34 H 4.371762 4.263266 3.727193 5.830202 13.220067 35 H 6.820044 5.663137 6.104557 7.853719 14.457156 36 H 6.326287 4.811196 4.210957 2.560389 9.753774 37 H 9.199579 8.902710 7.668475 3.347635 7.725280 38 H 11.156821 10.593021 9.439317 4.087046 5.639694 39 H 13.427614 12.661915 11.590110 5.836326 3.498260 40 H 12.710750 11.289089 10.584969 4.868411 3.501306 41 H 10.255321 8.880191 8.146173 2.482553 5.659257 42 H 4.218604 2.507971 2.056758 4.781456 12.001804 43 H 3.991094 3.241968 2.081442 4.534015 11.810563 11 12 13 14 15 11 C 0.000000 12 C 2.097354 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368909 3.300443 1.559190 0.000000 15 C 4.253926 3.831332 2.579210 1.572835 0.000000 16 C 4.426404 4.041020 3.615816 2.579687 1.401519 17 C 4.943275 5.052729 4.761725 3.852962 2.405047 18 C 5.342453 5.808322 5.145212 4.385628 2.812830 19 C 5.165513 5.636408 4.464304 3.873199 2.429323 20 C 4.618765 4.717008 3.186302 2.597804 1.398666 21 C 5.724501 4.674037 2.501937 1.484952 2.454930 22 C 6.872518 5.535927 3.565900 2.581367 3.654849 23 C 8.859485 7.188210 5.634780 4.761853 5.902454 24 C 9.065503 7.620274 5.681627 4.817335 5.814956 25 C 10.430712 9.046885 7.002407 6.188812 7.092514 26 C 11.536698 10.013323 8.125829 7.328408 8.305470 27 C 12.805293 11.338250 9.363308 8.590354 9.504223 28 C 13.078243 11.785388 9.624879 8.875648 9.659395 29 C 12.119688 10.982817 8.702520 7.966329 8.643817 30 C 10.775114 9.611752 7.359261 6.590311 7.310892 31 C 14.453933 13.195246 10.999651 10.272765 11.015755 32 H 1.081413 3.140655 4.474181 5.328213 5.011017 33 H 3.156728 1.079714 2.864316 3.405727 4.218020 34 H 4.563612 3.811085 3.851345 2.806163 2.181076 35 H 6.131792 6.766672 6.218707 5.470231 3.897652 36 H 6.011453 5.288120 2.910360 2.196511 2.686249 37 H 9.681363 7.902759 6.546429 5.709521 6.866803 38 H 11.505455 9.845679 8.170875 7.376228 8.443244 39 H 13.667810 12.118368 10.242873 9.477303 10.434761 40 H 12.512570 11.524992 9.153695 8.457661 9.013123 41 H 10.079124 9.077502 6.727453 5.979888 6.576768 42 H 3.757459 3.344270 1.087172 2.182844 2.840021 43 H 4.117672 2.779151 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391370 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541232 5.716068 6.141367 5.528789 4.325375 23 C 6.509303 7.708087 8.310069 7.855017 6.713677 24 C 6.611409 7.702765 8.075519 7.454675 6.353216 25 C 7.920351 8.923432 9.176500 8.494001 7.468918 26 C 9.044480 10.083533 10.429803 9.816534 8.783532 27 C 10.273448 11.250344 11.506197 10.848551 9.871008 28 C 10.515359 11.391836 11.477709 10.726259 9.828915 29 C 9.571605 10.384440 10.356273 9.534128 8.677920 30 C 8.243220 9.112768 9.152481 8.349063 7.425112 31 C 11.877941 12.706897 12.731695 11.960402 11.114944 32 H 5.087251 5.351224 5.606672 5.500417 5.185083 33 H 4.361712 5.515434 6.417896 6.296302 5.292631 34 H 1.082559 2.132732 3.405269 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880816 4.878877 3.926226 2.709418 37 H 7.371490 8.577041 9.256539 8.870308 7.743282 38 H 9.086369 10.192849 10.676374 10.151975 9.077792 39 H 11.152844 12.153780 12.470043 11.854969 10.866601 40 H 9.986179 10.702228 10.534528 9.648392 8.882163 41 H 7.580155 8.381803 8.308394 7.432127 6.546661 42 H 4.074816 5.032279 5.118627 4.192662 2.940450 43 H 4.482589 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560667 1.475879 0.000000 26 C 6.047114 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494452 5.570487 4.984768 3.769470 2.428635 30 C 5.125403 4.183185 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713803 4.238128 32 H 6.658293 7.859035 9.903585 10.065847 11.412087 33 H 4.676576 5.290428 6.628526 7.233766 8.680762 34 H 3.900122 4.641533 6.315845 6.645873 8.019266 35 H 6.055986 7.137990 9.257686 8.990621 10.031720 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231248 4.867196 2.720365 2.752458 2.169678 39 H 8.182625 6.899808 5.067665 4.662866 3.411186 40 H 6.973246 6.210180 5.929861 4.636716 3.411771 41 H 4.495921 3.794627 4.083859 2.679366 2.152533 42 H 2.707144 3.894158 6.110700 5.916382 7.111123 43 H 2.761352 3.462318 5.197934 5.366286 6.681127 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548843 13.801576 14.027174 13.025789 11.695123 33 H 9.533754 10.886774 11.449690 10.757067 9.386903 34 H 9.029218 10.313313 10.695176 9.864203 8.515825 35 H 11.281236 12.312841 12.231987 11.094022 9.943866 36 H 6.273097 7.347544 7.337871 6.240100 4.937727 37 H 2.890345 4.226976 5.280507 5.317286 4.326334 38 H 1.084015 2.131174 3.391391 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320782 9.472103 9.581955 8.556668 7.267669 43 H 7.697616 8.948497 9.306034 8.489944 7.162811 31 32 33 34 35 31 C 0.000000 32 H 15.389221 0.000000 33 H 12.870234 4.171375 0.000000 34 H 12.084683 5.295373 3.910100 0.000000 35 H 13.443366 6.251060 7.399992 4.271275 0.000000 36 H 8.658022 6.852421 5.459297 4.524396 5.861416 37 H 6.615318 10.740418 7.238139 7.070888 10.189816 38 H 4.586826 12.546340 9.263109 8.942651 11.555564 39 H 2.679387 14.682692 11.601311 11.124850 13.278045 40 H 2.681492 13.369455 11.386005 10.378845 11.215001 41 H 4.603275 10.954232 8.964034 7.966192 9.086031 42 H 10.907157 4.600985 3.844305 4.544822 6.154139 43 H 10.682595 5.144555 2.779010 4.540874 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629321 2.217135 0.000000 39 H 8.348460 4.667302 2.452574 0.000000 40 H 6.561472 6.342214 4.964908 4.310447 0.000000 41 H 4.129146 4.812385 4.307354 4.963803 2.478299 42 H 2.691829 7.084794 8.496344 10.405294 8.891299 43 H 3.311821 6.029275 7.664613 9.771451 9.018759 41 42 43 41 H 0.000000 42 H 6.528778 0.000000 43 H 6.651302 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267835284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2182 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3285 381. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000350 -0.000000092 -0.000000195 2 9 -0.000000641 0.000001052 0.000000307 3 9 0.000000369 0.000000125 0.000000256 4 8 -0.000000572 0.000000099 -0.000000189 5 1 -0.000000549 0.000000284 -0.000000134 6 7 -0.000000880 -0.000000071 -0.000000464 7 7 -0.000000360 -0.000000156 -0.000000301 8 7 -0.000000516 -0.000000178 -0.000000301 9 7 0.000000251 -0.000000160 0.000000024 10 7 0.000001362 -0.000000450 0.000000413 11 6 -0.000000696 -0.000000000 -0.000000440 12 6 -0.000000787 -0.000000196 -0.000000518 13 6 -0.000000297 -0.000000279 -0.000000259 14 6 -0.000000154 0.000000013 -0.000000086 15 6 -0.000000219 0.000000304 0.000000125 16 6 -0.000000500 0.000000603 0.000000058 17 6 -0.000000484 0.000000714 0.000000190 18 6 -0.000000134 0.000000804 0.000000406 19 6 0.000000099 0.000000576 0.000000387 20 6 -0.000000142 0.000000252 0.000000076 21 6 -0.000000024 -0.000000065 -0.000000053 22 6 -0.000000038 -0.000000002 -0.000000053 23 6 -0.000000117 -0.000000126 -0.000000142 24 6 0.000000151 -0.000000198 -0.000000009 25 6 0.000000435 -0.000000243 0.000000112 26 6 0.000000398 -0.000000306 -0.000000050 27 6 0.000000633 -0.000000374 0.000000129 28 6 0.000000918 -0.000000362 0.000000243 29 6 0.000000959 -0.000000241 0.000000280 30 6 0.000000741 -0.000000254 0.000000210 31 6 0.000001151 -0.000000390 0.000000395 32 1 -0.000000692 -0.000000018 -0.000000364 33 1 -0.000000902 -0.000000167 -0.000000540 34 1 -0.000000686 0.000000572 0.000000014 35 1 -0.000000168 0.000000979 0.000000526 36 1 0.000000246 -0.000000030 0.000000071 37 1 -0.000000214 -0.000000186 -0.000000230 38 1 0.000000173 -0.000000298 -0.000000099 39 1 0.000000587 -0.000000403 0.000000054 40 1 0.000001189 -0.000000276 0.000000440 41 1 0.000000760 -0.000000174 0.000000278 42 1 -0.000000031 -0.000000296 -0.000000196 43 1 -0.000000271 -0.000000385 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000022 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= 1.77D-11 DEPred=-5.02D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00342 0.00416 0.00621 0.00885 Eigenvalues --- 0.01218 0.01471 0.01480 0.01624 0.01734 Eigenvalues --- 0.01756 0.01767 0.01946 0.02001 0.02015 Eigenvalues --- 0.02019 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02234 Eigenvalues --- 0.02256 0.02320 0.02370 0.02424 0.02447 Eigenvalues --- 0.02489 0.03756 0.04621 0.04810 0.05509 Eigenvalues --- 0.05751 0.06369 0.06450 0.07306 0.07614 Eigenvalues --- 0.07790 0.08186 0.09436 0.12291 0.12938 Eigenvalues --- 0.15132 0.15435 0.15782 0.15961 0.15986 Eigenvalues --- 0.15997 0.16004 0.16007 0.16018 0.16105 Eigenvalues --- 0.16218 0.17260 0.19083 0.19763 0.22037 Eigenvalues --- 0.22571 0.22829 0.23049 0.23635 0.23777 Eigenvalues --- 0.23977 0.24032 0.24347 0.24737 0.24917 Eigenvalues --- 0.25046 0.25106 0.25248 0.25705 0.25817 Eigenvalues --- 0.26622 0.28092 0.31064 0.32952 0.33530 Eigenvalues --- 0.34400 0.34664 0.35016 0.35116 0.35291 Eigenvalues --- 0.35382 0.35399 0.35507 0.35564 0.35707 Eigenvalues --- 0.35911 0.35967 0.36299 0.36743 0.38717 Eigenvalues --- 0.38945 0.39913 0.40614 0.41293 0.41921 Eigenvalues --- 0.42469 0.43069 0.44261 0.44643 0.44999 Eigenvalues --- 0.45321 0.45870 0.46073 0.46106 0.47936 Eigenvalues --- 0.48118 0.49501 0.50436 0.50604 0.50938 Eigenvalues --- 0.52277 0.52958 0.53654 0.54988 0.55548 Eigenvalues --- 0.58637 0.64702 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.97377503D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.44499288D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 -0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 -0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.91121 0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 0.00000 0.00000 -0.00000 -0.00000 1.79192 D21 -0.32405 0.00000 0.00000 -0.00000 -0.00000 -0.32405 D22 -2.39877 0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 0.00000 -0.00000 -0.00000 -1.32029 D24 2.84693 0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 0.00000 0.00000 -0.00000 -0.00000 0.77220 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 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0.00000 0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06669 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09388 0.00000 0.00000 0.00005 0.00005 -3.09384 D80 0.04789 0.00000 0.00000 0.00004 0.00004 0.04793 D81 0.05718 0.00000 0.00000 0.00005 0.00005 0.05723 D82 -3.08423 0.00000 0.00000 0.00005 0.00005 -3.08419 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00001 0.00001 -3.13541 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.229044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178029 5.330329 7.730186 2 9 0 -0.352881 7.443772 1.380223 3 9 0 2.909360 10.176699 4.807713 4 8 0 2.680707 5.922014 5.015103 5 1 0 1.731766 5.729109 4.975717 6 7 0 5.249969 6.054634 1.654335 7 7 0 4.961446 8.133723 2.521382 8 7 0 4.759885 7.181856 3.477083 9 7 0 1.859513 7.716621 8.755529 10 7 0 -0.060415 9.160750 15.994493 11 6 0 5.251103 7.404951 1.454619 12 6 0 4.933688 5.954626 2.936071 13 6 0 4.386117 7.547831 4.828835 14 6 0 2.869993 7.325268 5.116768 15 6 0 1.982091 8.111186 4.083438 16 6 0 1.173056 7.414093 3.175814 17 6 0 0.426731 8.133060 2.249145 18 6 0 0.412363 9.532065 2.231663 19 6 0 1.241763 10.210056 3.109647 20 6 0 2.015709 9.506584 3.993983 21 6 0 2.515125 7.838556 6.464242 22 6 0 2.177197 7.115189 7.594541 23 6 0 1.755407 5.489081 9.366635 24 6 0 1.630069 6.836783 9.746097 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078505 6.424708 12.165534 27 6 0 0.736621 6.894725 13.426854 28 6 0 0.579620 8.274764 13.639080 29 6 0 0.769837 9.174094 12.575564 30 6 0 1.111163 8.693865 11.318841 31 6 0 0.226521 8.763798 14.938805 32 1 0 5.477155 7.862356 0.501132 33 1 0 4.820139 5.044633 3.505985 34 1 0 1.146713 6.332550 3.137029 35 1 0 -0.286010 10.036859 1.565663 36 1 0 2.515926 8.915211 6.590327 37 1 0 1.611041 4.610615 9.979312 38 1 0 1.198699 5.356436 12.026121 39 1 0 0.592015 6.201118 14.247285 40 1 0 0.649063 10.238949 12.739762 41 1 0 1.258338 9.382216 10.495489 42 1 0 4.637843 8.596668 4.964921 43 1 0 4.954797 6.938726 5.535067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155010 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495931 4.603912 0.969150 0.000000 6 N 6.846707 5.778994 5.693299 4.232430 4.849257 7 N 6.537435 5.479083 3.689460 4.038820 4.715586 8 N 5.308768 5.532250 3.763523 2.876750 3.677755 9 N 2.616710 7.704821 4.768585 4.229155 4.272412 10 N 9.379848 14.717691 11.618768 11.770733 11.679106 11 C 7.289072 5.604612 4.940606 4.634985 5.252838 12 C 5.564794 5.708417 5.042503 3.065838 3.803066 13 C 4.267412 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108262 2.356589 3.648264 2.807542 2.528038 17 C 6.400324 1.355706 4.109279 4.197576 3.862161 18 C 7.141843 2.381494 3.645076 5.091698 4.871666 19 C 6.785109 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086214 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790007 6.717664 4.204202 2.886293 2.996309 23 C 1.697580 8.488136 6.639965 4.469836 4.397537 24 C 2.575571 8.619070 6.097479 4.931830 4.898348 25 C 4.010745 9.850076 7.099973 6.395080 6.338278 26 C 4.698823 10.927501 8.459728 7.344958 7.252867 27 C 6.080873 12.108252 9.475322 8.688106 8.588987 28 C 6.792617 12.322324 9.329420 9.182754 9.102838 29 C 6.343125 11.383767 8.119254 8.449143 8.399459 30 C 5.032894 10.123353 6.915713 7.062841 7.029235 31 C 8.219567 13.635003 10.575109 10.610307 10.523223 32 H 8.339940 5.910781 5.522354 5.653404 6.212937 33 H 4.990615 6.085628 5.628824 2.761232 3.488074 34 H 4.813019 2.563194 4.547042 2.459439 2.021682 35 H 8.137829 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264345 7.707941 5.244743 5.128506 38 H 4.406226 10.958992 8.846847 7.188226 7.080342 39 H 6.763601 12.961415 10.501469 9.469621 9.353278 40 H 7.178311 11.741211 8.248044 9.079309 9.043855 41 H 4.991045 9.457360 5.975607 6.635568 6.636055 42 H 4.936228 6.251924 2.347097 3.314615 4.082682 43 H 3.887921 6.759382 3.898375 2.544710 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975711 6.046497 0.000000 10 N 15.604111 14.415221 13.558646 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578928 12 C 1.323965 2.218378 1.352403 6.813315 14.343733 13 C 3.612939 2.449206 1.449440 4.672381 12.126214 14 C 4.389447 3.429840 2.506158 3.796683 11.414078 15 C 4.561685 3.364087 2.991231 4.690324 12.130402 16 C 4.558974 3.911272 3.606943 5.629916 12.995799 17 C 5.285572 4.542879 4.603134 6.675276 13.792318 18 C 5.985671 4.767961 5.096616 6.924659 13.775953 19 C 5.954089 4.300379 4.656413 6.202806 12.992920 20 C 5.277342 3.568005 3.633462 5.089271 12.183684 21 C 5.813515 4.649490 3.793854 2.386355 9.960286 22 C 6.771466 5.875916 4.860883 1.345561 8.930309 23 C 8.485952 8.008139 6.824895 2.312190 7.791461 24 C 8.898992 8.060808 7.015366 1.344613 6.877573 25 C 10.322791 9.370663 8.380604 2.445976 5.401906 26 C 11.314741 10.536015 9.466521 3.729229 4.841900 27 C 12.635991 11.760679 10.736249 4.874185 3.516093 28 C 13.052787 11.950878 11.042430 5.079244 2.596649 29 C 12.209662 10.942510 10.132712 4.231346 3.518320 30 C 10.839646 9.619444 8.780234 2.843519 4.842758 31 C 14.458622 13.304469 12.426786 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504385 33 H 2.152549 3.245286 2.138267 6.592612 14.025871 34 H 4.371765 4.263266 3.727194 5.830204 13.220070 35 H 6.820047 5.663137 6.104558 7.853721 14.457164 36 H 6.326287 4.811195 4.210957 2.560390 9.753777 37 H 9.199578 8.902709 7.668474 3.347635 7.725276 38 H 11.156801 10.593000 9.439293 4.087043 5.639695 39 H 13.427598 12.661899 11.590093 5.836325 3.498260 40 H 12.710764 11.289106 10.584985 4.868413 3.501306 41 H 10.255337 8.880210 8.146193 2.482556 5.659258 42 H 4.218603 2.507971 2.056758 4.781454 12.001803 43 H 3.991093 3.241968 2.081442 4.534013 11.810561 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368910 3.300445 1.559190 0.000000 15 C 4.253927 3.831334 2.579211 1.572835 0.000000 16 C 4.426405 4.041023 3.615816 2.579687 1.401519 17 C 4.943276 5.052732 4.761726 3.852962 2.405047 18 C 5.342454 5.808325 5.145212 4.385628 2.812830 19 C 5.165514 5.636410 4.464304 3.873199 2.429323 20 C 4.618766 4.717009 3.186302 2.597804 1.398666 21 C 5.724501 4.674037 2.501937 1.484952 2.454930 22 C 6.872518 5.535927 3.565899 2.581367 3.654849 23 C 8.859483 7.188209 5.634777 4.761853 5.902456 24 C 9.065501 7.620272 5.681625 4.817335 5.814957 25 C 10.430711 9.046883 7.002405 6.188812 7.092516 26 C 11.536687 10.013311 8.125814 7.328406 8.305477 27 C 12.805284 11.338239 9.363295 8.590353 9.504230 28 C 13.078242 11.785387 9.624878 8.875649 9.659398 29 C 12.119696 10.982825 8.702530 7.966332 8.643815 30 C 10.775123 9.611761 7.359272 6.590314 7.310888 31 C 14.453932 13.195245 10.999650 10.272766 11.015758 32 H 1.081413 3.140656 4.474181 5.328213 5.011018 33 H 3.156728 1.079714 2.864316 3.405728 4.218022 34 H 4.563613 3.811088 3.851345 2.806163 2.181076 35 H 6.131793 6.766675 6.218707 5.470231 3.897652 36 H 6.011453 5.288120 2.910360 2.196510 2.686248 37 H 9.681362 7.902758 6.546427 5.709521 6.866804 38 H 11.505435 9.845657 8.170849 7.376224 8.443255 39 H 13.667795 12.118351 10.242854 9.477301 10.434772 40 H 12.512585 11.525007 9.153713 8.457665 9.013118 41 H 10.079142 9.077520 6.727477 5.979892 6.576758 42 H 3.757459 3.344270 1.087172 2.182844 2.840022 43 H 4.117672 2.779150 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541232 5.716069 6.141367 5.528789 4.325375 23 C 6.509306 7.708090 8.310072 7.855019 6.713678 24 C 6.611412 7.702768 8.075523 7.454677 6.353217 25 C 7.920354 8.923436 9.176505 8.494004 7.468920 26 C 9.044495 10.083553 10.429823 9.816547 8.783539 27 C 10.273462 11.250363 11.506216 10.848564 9.871015 28 C 10.515363 11.391842 11.477715 10.726264 9.828918 29 C 9.571597 10.384430 10.356264 9.534123 8.677919 30 C 8.243211 9.112756 9.152470 8.349057 7.425110 31 C 11.877945 12.706903 12.731702 11.960408 11.114948 32 H 5.087252 5.351225 5.606673 5.500417 5.185084 33 H 4.361716 5.515438 6.417899 6.296304 5.292633 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371493 8.577044 9.256542 8.870310 7.743283 38 H 9.086393 10.192881 10.676404 10.151994 9.077801 39 H 11.152864 12.153809 12.470070 11.854988 10.866610 40 H 9.986164 10.702208 10.534508 9.648380 8.882159 41 H 7.580134 8.381775 8.308367 7.432110 6.546653 42 H 4.074817 5.032279 5.118627 4.192662 2.940451 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788084 2.428559 28 C 7.444109 6.358720 5.234147 4.280952 2.805258 29 C 6.494455 5.570488 4.984766 3.769470 2.428635 30 C 5.125406 4.183187 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658293 7.859035 9.903584 10.065845 11.412085 33 H 4.676577 5.290428 6.628524 7.233764 8.680760 34 H 3.900122 4.641534 6.315848 6.645876 8.019269 35 H 6.055986 7.137991 9.257690 8.990625 10.031725 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231243 4.867193 2.720365 2.752457 2.169678 39 H 8.182623 6.899806 5.067665 4.662866 3.411186 40 H 6.973251 6.210183 5.929859 4.636716 3.411771 41 H 4.495927 3.794630 4.083857 2.679366 2.152533 42 H 2.707144 3.894157 6.110697 5.916379 7.111120 43 H 2.761351 3.462317 5.197930 5.366282 6.681123 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548833 13.801567 14.027173 13.025797 11.695132 33 H 9.533741 10.886762 11.449688 10.757074 9.386911 34 H 9.029233 10.313327 10.695179 9.864195 8.515815 35 H 11.281259 12.312864 12.231994 11.094011 9.943852 36 H 6.273095 7.347544 7.337873 6.240105 4.937732 37 H 2.890344 4.226974 5.280503 5.317282 4.326331 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320765 9.472088 9.581953 8.556680 7.267683 43 H 7.697594 8.948478 9.306030 8.489957 7.162826 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870232 4.171375 0.000000 34 H 12.084686 5.295374 3.910105 0.000000 35 H 13.443374 6.251061 7.399995 4.271275 0.000000 36 H 8.658025 6.852420 5.459298 4.524395 5.861415 37 H 6.615315 10.740417 7.238138 7.070891 10.189819 38 H 4.586826 12.546321 9.263086 8.942676 11.555600 39 H 2.679387 14.682678 11.601294 11.124871 13.278079 40 H 2.681492 13.369470 11.386019 10.378829 11.214977 41 H 4.603275 10.954249 8.964052 7.966170 9.085998 42 H 10.907156 4.600985 3.844304 4.544822 6.154139 43 H 10.682592 5.144555 2.779009 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629316 2.217137 0.000000 39 H 8.348458 4.667301 2.452575 0.000000 40 H 6.561480 6.342209 4.964909 4.310447 0.000000 41 H 4.129155 4.812381 4.307354 4.963803 2.478299 42 H 2.691829 7.084791 8.496315 10.405271 8.891322 43 H 3.311821 6.029272 7.664574 9.771422 9.018783 41 42 43 41 H 0.000000 42 H 6.528808 0.000000 43 H 6.651335 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266677219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000041 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3252. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3252. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2539 1389. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000343 -0.000000089 -0.000000214 2 9 -0.000000665 0.000001030 0.000000284 3 9 0.000000230 0.000000047 0.000000156 4 8 -0.000000544 0.000000086 -0.000000234 5 1 -0.000000596 0.000000267 -0.000000138 6 7 -0.000000913 -0.000000104 -0.000000511 7 7 -0.000000395 -0.000000077 -0.000000258 8 7 -0.000000484 -0.000000182 -0.000000369 9 7 0.000000224 -0.000000122 0.000000070 10 7 0.000001367 -0.000000453 0.000000406 11 6 -0.000000676 -0.000000089 -0.000000342 12 6 -0.000000784 -0.000000156 -0.000000507 13 6 -0.000000274 -0.000000215 -0.000000265 14 6 -0.000000219 0.000000006 -0.000000091 15 6 -0.000000226 0.000000340 0.000000080 16 6 -0.000000462 0.000000544 0.000000109 17 6 -0.000000462 0.000000752 0.000000234 18 6 -0.000000176 0.000000801 0.000000397 19 6 0.000000082 0.000000575 0.000000383 20 6 0.000000072 0.000000313 0.000000204 21 6 -0.000000009 0.000000006 -0.000000023 22 6 -0.000000022 -0.000000093 -0.000000029 23 6 -0.000000120 -0.000000133 -0.000000163 24 6 0.000000214 -0.000000185 -0.000000013 25 6 0.000000425 -0.000000236 0.000000066 26 6 0.000000392 -0.000000287 -0.000000005 27 6 0.000000618 -0.000000382 0.000000088 28 6 0.000000924 -0.000000348 0.000000235 29 6 0.000000985 -0.000000269 0.000000300 30 6 0.000000726 -0.000000242 0.000000231 31 6 0.000001151 -0.000000392 0.000000377 32 1 -0.000000696 -0.000000021 -0.000000357 33 1 -0.000000893 -0.000000181 -0.000000561 34 1 -0.000000686 0.000000550 -0.000000005 35 1 -0.000000155 0.000001001 0.000000516 36 1 0.000000221 -0.000000037 0.000000093 37 1 -0.000000221 -0.000000182 -0.000000240 38 1 0.000000153 -0.000000306 -0.000000098 39 1 0.000000582 -0.000000408 0.000000054 40 1 0.000001196 -0.000000269 0.000000440 41 1 0.000000771 -0.000000171 0.000000284 42 1 -0.000000043 -0.000000287 -0.000000201 43 1 -0.000000274 -0.000000400 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000012 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= -1.18D-11 DEPred=-3.23D-12 R= 3.66D+00 Trust test= 3.66D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00344 0.00419 0.00605 0.00880 Eigenvalues --- 0.01221 0.01470 0.01480 0.01624 0.01734 Eigenvalues --- 0.01757 0.01768 0.01946 0.02003 0.02015 Eigenvalues --- 0.02019 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02232 Eigenvalues --- 0.02252 0.02320 0.02372 0.02425 0.02447 Eigenvalues --- 0.02492 0.03752 0.04629 0.04818 0.05507 Eigenvalues --- 0.05753 0.06388 0.06450 0.07306 0.07620 Eigenvalues --- 0.07795 0.08187 0.09440 0.12299 0.12940 Eigenvalues --- 0.15146 0.15397 0.15783 0.15957 0.15985 Eigenvalues --- 0.15996 0.16004 0.16007 0.16019 0.16106 Eigenvalues --- 0.16218 0.17245 0.19073 0.19794 0.22038 Eigenvalues --- 0.22577 0.22825 0.23049 0.23604 0.23772 Eigenvalues --- 0.23982 0.24032 0.24346 0.24713 0.24915 Eigenvalues --- 0.25048 0.25109 0.25260 0.25696 0.25819 Eigenvalues --- 0.26624 0.28085 0.31087 0.32948 0.33533 Eigenvalues --- 0.34402 0.34661 0.35016 0.35110 0.35291 Eigenvalues --- 0.35382 0.35399 0.35502 0.35563 0.35700 Eigenvalues --- 0.35910 0.35969 0.36273 0.36705 0.38731 Eigenvalues --- 0.38949 0.39910 0.40572 0.41298 0.41921 Eigenvalues --- 0.42468 0.42970 0.44225 0.44642 0.44982 Eigenvalues --- 0.45316 0.45872 0.46077 0.46107 0.47923 Eigenvalues --- 0.48146 0.49538 0.50437 0.50604 0.50953 Eigenvalues --- 0.52279 0.52955 0.53616 0.54978 0.55326 Eigenvalues --- 0.58646 0.64679 1.25738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.41491955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.50719537D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 -0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 -0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 -0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 -0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 -0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 -0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D9 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D10 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D12 -0.00309 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 0.00000 0.00000 -3.12061 D14 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D15 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D16 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D18 3.11972 -0.00000 0.00000 -0.00000 -0.00000 3.11972 D19 -0.02145 0.00000 0.00000 -0.00000 -0.00000 -0.02145 D20 1.79192 0.00000 0.00000 0.00000 0.00000 1.79193 D21 -0.32405 0.00000 0.00000 0.00000 0.00000 -0.32405 D22 -2.39877 0.00000 0.00000 0.00000 0.00000 -2.39877 D23 -1.32029 0.00000 0.00000 0.00000 0.00000 -1.32028 D24 2.84693 0.00000 0.00000 0.00000 0.00000 2.84693 D25 0.77220 0.00000 0.00000 0.00000 0.00000 0.77221 D26 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12816 -0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 0.00000 -0.00000 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D82 -3.08419 -0.00000 0.00000 -0.00005 -0.00005 -3.08423 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13541 -0.00000 0.00000 -0.00001 -0.00001 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.086693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178045 5.330328 7.730189 2 9 0 -0.352885 7.443749 1.380232 3 9 0 2.909347 10.176699 4.807711 4 8 0 2.680720 5.922014 5.015106 5 1 0 1.731780 5.729103 4.975721 6 7 0 5.249969 6.054648 1.654329 7 7 0 4.961443 8.133735 2.521379 8 7 0 4.759886 7.181867 3.477079 9 7 0 1.859518 7.716620 8.755530 10 7 0 -0.060422 9.160755 15.994489 11 6 0 5.251100 7.404965 1.454615 12 6 0 4.933691 5.954638 2.936067 13 6 0 4.386120 7.547841 4.828832 14 6 0 2.869998 7.325268 5.116769 15 6 0 1.982089 8.111180 4.083440 16 6 0 1.173056 7.414081 3.175819 17 6 0 0.426725 8.133042 2.249151 18 6 0 0.412348 9.532047 2.231667 19 6 0 1.241746 10.210044 3.109649 20 6 0 2.015699 9.506578 3.993983 21 6 0 2.515129 7.838556 6.464243 22 6 0 2.177206 7.115188 7.594543 23 6 0 1.755420 5.489080 9.366637 24 6 0 1.630075 6.836782 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078455 6.424705 12.165523 27 6 0 0.736568 6.894723 13.426841 28 6 0 0.579617 8.274767 13.639078 29 6 0 0.769885 9.174099 12.575573 30 6 0 1.111213 8.693868 11.318851 31 6 0 0.226516 8.763801 14.938802 32 1 0 5.477149 7.862371 0.501128 33 1 0 4.820146 5.044644 3.505980 34 1 0 1.146719 6.332538 3.137035 35 1 0 -0.286029 10.036836 1.565668 36 1 0 2.515926 8.915211 6.590327 37 1 0 1.611060 4.610614 9.979316 38 1 0 1.198606 5.356429 12.026101 39 1 0 0.591921 6.201114 14.247263 40 1 0 0.649149 10.238956 12.739780 41 1 0 1.258426 9.382222 10.495509 42 1 0 4.637839 8.596679 4.964917 43 1 0 4.954805 6.938739 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778989 5.693297 4.232429 4.849255 7 N 6.537438 5.479086 3.689460 4.038822 4.715588 8 N 5.308771 5.532249 3.763522 2.876750 3.677754 9 N 2.616710 7.704817 4.768585 4.229155 4.272411 10 N 9.379849 14.717682 11.618764 11.770733 11.679105 11 C 7.289075 5.604613 4.940604 4.634986 5.252838 12 C 5.564796 5.708412 5.042501 3.065836 3.803063 13 C 4.267415 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108260 2.356589 3.648264 2.807542 2.528037 17 C 6.400321 1.355706 4.109279 4.197576 3.862159 18 C 7.141840 2.381494 3.645076 5.091697 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488130 6.639965 4.469836 4.397536 24 C 2.575571 8.619064 6.097479 4.931830 4.898347 25 C 4.010745 9.850069 7.099972 6.395080 6.338277 26 C 4.698823 10.927474 8.459729 7.344958 7.252858 27 C 6.080874 12.108226 9.475323 8.688106 8.588979 28 C 6.792618 12.322316 9.329418 9.182754 9.102837 29 C 6.343125 11.383777 8.119248 8.449143 8.399464 30 C 5.032895 10.123366 6.915708 7.062842 7.029242 31 C 8.219568 13.634994 10.575106 10.610307 10.523222 32 H 8.339943 5.910784 5.522352 5.653406 6.212938 33 H 4.990616 6.085619 5.628822 2.761228 3.488068 34 H 4.813016 2.563194 4.547042 2.459438 2.021681 35 H 8.137826 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428586 9.264339 7.707941 5.244742 5.128504 38 H 4.406227 10.958949 8.846852 7.188226 7.080326 39 H 6.763602 12.961377 10.501471 9.469620 9.353266 40 H 7.178311 11.741235 8.248035 9.079309 9.043864 41 H 4.991045 9.457393 5.975599 6.635569 6.636068 42 H 4.936230 6.251923 2.347096 3.314615 4.082682 43 H 3.887925 6.759382 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604113 14.415221 13.558648 7.627203 0.000000 11 C 1.365007 1.324007 2.093185 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343736 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414077 15 C 4.561682 3.364089 2.991229 4.690322 12.130398 16 C 4.558970 3.911274 3.606942 5.629914 12.995793 17 C 5.285568 4.542882 4.603133 6.675273 13.792310 18 C 5.985666 4.767963 5.096615 6.924656 13.775945 19 C 5.954085 4.300380 4.656412 6.202804 12.992912 20 C 5.277339 3.568006 3.633460 5.089270 12.183679 21 C 5.813514 4.649490 3.793854 2.386355 9.960284 22 C 6.771467 5.875918 4.860885 1.345561 8.930309 23 C 8.485955 8.008142 6.824899 2.312190 7.791463 24 C 8.898994 8.060811 7.015370 1.344613 6.877573 25 C 10.322794 9.370665 8.380607 2.445976 5.401907 26 C 11.314754 10.536028 9.466535 3.729230 4.841900 27 C 12.636002 11.760690 10.736262 4.874185 3.516093 28 C 13.052790 11.950879 11.042432 5.079244 2.596649 29 C 12.209656 10.942501 10.132704 4.231345 3.518320 30 C 10.839639 9.619435 8.780225 2.843517 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504385 33 H 2.152549 3.245287 2.138267 6.592613 14.025875 34 H 4.371762 4.263269 3.727193 5.830201 13.220065 35 H 6.820042 5.663139 6.104556 7.853718 14.457154 36 H 6.326286 4.811195 4.210957 2.560389 9.753775 37 H 9.199581 8.902711 7.668477 3.347635 7.725280 38 H 11.156823 10.593022 9.439318 4.087046 5.639694 39 H 13.427615 12.661916 11.590111 5.836326 3.498261 40 H 12.710751 11.289090 10.584970 4.868411 3.501306 41 H 10.255321 8.880191 8.146173 2.482553 5.659258 42 H 4.218603 2.507970 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534017 11.810565 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368910 3.300443 1.559190 0.000000 15 C 4.253927 3.831330 2.579210 1.572835 0.000000 16 C 4.426405 4.041018 3.615816 2.579687 1.401519 17 C 4.943276 5.052726 4.761725 3.852962 2.405047 18 C 5.342453 5.808319 5.145212 4.385628 2.812830 19 C 5.165513 5.636406 4.464304 3.873199 2.429323 20 C 4.618764 4.717005 3.186302 2.597804 1.398666 21 C 5.724501 4.674036 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565901 2.581367 3.654848 23 C 8.859486 7.188212 5.634781 4.761853 5.902454 24 C 9.065504 7.620275 5.681628 4.817335 5.814955 25 C 10.430713 9.046886 7.002408 6.188812 7.092513 26 C 11.536699 10.013324 8.125830 7.328408 8.305469 27 C 12.805294 11.338252 9.363309 8.590354 9.504222 28 C 13.078244 11.785390 9.624880 8.875648 9.659395 29 C 12.119688 10.982818 8.702521 7.966329 8.643816 30 C 10.775115 9.611753 7.359262 6.590311 7.310891 31 C 14.453933 13.195247 10.999652 10.272765 11.015754 32 H 1.081413 3.140655 4.474181 5.328214 5.011019 33 H 3.156728 1.079714 2.864317 3.405725 4.218017 34 H 4.563614 3.811083 3.851345 2.806163 2.181076 35 H 6.131792 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196511 2.686249 37 H 9.681364 7.902761 6.546430 5.709521 6.866802 38 H 11.505456 9.845681 8.170875 7.376228 8.443244 39 H 13.667811 12.118370 10.242874 9.477303 10.434761 40 H 12.512570 11.524993 9.153695 8.457661 9.013123 41 H 10.079125 9.077503 6.727454 5.979888 6.576767 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541231 5.716067 6.141366 5.528788 4.325374 23 C 6.509302 7.708085 8.310068 7.855015 6.713676 24 C 6.611408 7.702763 8.075518 7.454674 6.353215 25 C 7.920350 8.923430 9.176498 8.494000 7.468917 26 C 9.044478 10.083531 10.429802 9.816533 8.783532 27 C 10.273447 11.250342 11.506195 10.848549 9.871007 28 C 10.515357 11.391835 11.477707 10.726257 9.828914 29 C 9.571603 10.384438 10.356271 9.534126 8.677919 30 C 8.243218 9.112766 9.152479 8.349062 7.425112 31 C 11.877940 12.706895 12.731693 11.960401 11.114943 32 H 5.087253 5.351227 5.606673 5.500417 5.185083 33 H 4.361708 5.515430 6.417892 6.296298 5.292628 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880816 4.878877 3.926226 2.709418 37 H 7.371488 8.577039 9.256537 8.870306 7.743281 38 H 9.086368 10.192847 10.676372 10.151973 9.077791 39 H 11.152842 12.153779 12.470041 11.854968 10.866600 40 H 9.986178 10.702226 10.534526 9.648390 8.882162 41 H 7.580153 8.381801 8.308392 7.432126 6.546660 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494452 5.570487 4.984768 3.769470 2.428635 30 C 5.125403 4.183185 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713804 4.238128 32 H 6.658293 7.859036 9.903587 10.065848 11.412087 33 H 4.676576 5.290428 6.628527 7.233767 8.680763 34 H 3.900122 4.641532 6.315844 6.645872 8.019265 35 H 6.055986 7.137989 9.257684 8.990620 10.031718 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231248 4.867196 2.720365 2.752458 2.169678 39 H 8.182625 6.899808 5.067665 4.662866 3.411186 40 H 6.973246 6.210181 5.929860 4.636716 3.411771 41 H 4.495921 3.794627 4.083859 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916383 7.111123 43 H 2.761352 3.462319 5.197936 5.366288 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548844 13.801576 14.027174 13.025789 11.695123 33 H 9.533755 10.886776 11.449692 10.757069 9.386904 34 H 9.029216 10.313311 10.695175 9.864202 8.515824 35 H 11.281234 12.312839 12.231985 11.094020 9.943864 36 H 6.273097 7.347545 7.337871 6.240100 4.937727 37 H 2.890345 4.226976 5.280506 5.317285 4.326334 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320782 9.472103 9.581956 8.556669 7.267670 43 H 7.697618 8.948499 9.306036 8.489946 7.162813 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870236 4.171375 0.000000 34 H 12.084681 5.295377 3.910096 0.000000 35 H 13.443364 6.251061 7.399987 4.271275 0.000000 36 H 8.658023 6.852420 5.459296 4.524396 5.861416 37 H 6.615318 10.740419 7.238141 7.070887 10.189814 38 H 4.586826 12.546341 9.263111 8.942649 11.555562 39 H 2.679387 14.682693 11.601313 11.124848 13.278043 40 H 2.681492 13.369455 11.386006 10.378843 11.214998 41 H 4.603275 10.954233 8.964036 7.966190 9.086029 42 H 10.907158 4.600984 3.844305 4.544822 6.154139 43 H 10.682597 5.144554 2.779012 4.540874 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629321 2.217135 0.000000 39 H 8.348460 4.667302 2.452574 0.000000 40 H 6.561472 6.342214 4.964908 4.310447 0.000000 41 H 4.129146 4.812385 4.307354 4.963803 2.478299 42 H 2.691828 7.084794 8.496345 10.405294 8.891300 43 H 3.311821 6.029277 7.664614 9.771452 9.018761 41 42 43 41 H 0.000000 42 H 6.528779 0.000000 43 H 6.651304 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267998055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000042 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2182 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2925 232. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000346 -0.000000098 -0.000000212 2 9 -0.000000653 0.000001049 0.000000302 3 9 0.000000302 0.000000069 0.000000185 4 8 -0.000000562 0.000000080 -0.000000205 5 1 -0.000000562 0.000000282 -0.000000129 6 7 -0.000000889 -0.000000084 -0.000000468 7 7 -0.000000375 -0.000000144 -0.000000316 8 7 -0.000000506 -0.000000198 -0.000000280 9 7 0.000000261 -0.000000153 0.000000010 10 7 0.000001359 -0.000000446 0.000000426 11 6 -0.000000686 -0.000000014 -0.000000431 12 6 -0.000000779 -0.000000172 -0.000000526 13 6 -0.000000283 -0.000000256 -0.000000240 14 6 -0.000000183 0.000000021 -0.000000080 15 6 -0.000000223 0.000000349 0.000000111 16 6 -0.000000499 0.000000583 0.000000062 17 6 -0.000000470 0.000000710 0.000000199 18 6 -0.000000136 0.000000813 0.000000399 19 6 0.000000119 0.000000544 0.000000412 20 6 -0.000000081 0.000000313 0.000000143 21 6 -0.000000022 -0.000000055 -0.000000036 22 6 -0.000000029 0.000000008 -0.000000057 23 6 -0.000000118 -0.000000143 -0.000000145 24 6 0.000000142 -0.000000184 0.000000005 25 6 0.000000440 -0.000000236 0.000000102 26 6 0.000000395 -0.000000300 -0.000000016 27 6 0.000000633 -0.000000337 0.000000128 28 6 0.000000916 -0.000000348 0.000000248 29 6 0.000000950 -0.000000275 0.000000314 30 6 0.000000729 -0.000000237 0.000000233 31 6 0.000001172 -0.000000417 0.000000319 32 1 -0.000000692 -0.000000020 -0.000000366 33 1 -0.000000898 -0.000000166 -0.000000546 34 1 -0.000000685 0.000000567 0.000000006 35 1 -0.000000172 0.000000988 0.000000519 36 1 0.000000239 -0.000000038 0.000000071 37 1 -0.000000216 -0.000000199 -0.000000219 38 1 0.000000176 -0.000000309 -0.000000102 39 1 0.000000591 -0.000000403 0.000000048 40 1 0.000001188 -0.000000283 0.000000434 41 1 0.000000758 -0.000000173 0.000000274 42 1 -0.000000026 -0.000000292 -0.000000194 43 1 -0.000000281 -0.000000394 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001359 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000019 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= 2.50D-11 DEPred=-3.09D-12 R=-8.10D+00 Trust test=-8.10D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00337 0.00422 0.00608 0.00872 Eigenvalues --- 0.01221 0.01470 0.01480 0.01624 0.01734 Eigenvalues --- 0.01756 0.01769 0.01946 0.02004 0.02015 Eigenvalues --- 0.02019 0.02080 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02235 Eigenvalues --- 0.02258 0.02321 0.02374 0.02425 0.02446 Eigenvalues --- 0.02494 0.03759 0.04630 0.04822 0.05503 Eigenvalues --- 0.05755 0.06363 0.06444 0.07289 0.07622 Eigenvalues --- 0.07796 0.08186 0.09441 0.12295 0.12937 Eigenvalues --- 0.15176 0.15346 0.15785 0.15956 0.15984 Eigenvalues --- 0.15996 0.16004 0.16007 0.16020 0.16108 Eigenvalues --- 0.16217 0.17270 0.19088 0.19753 0.22039 Eigenvalues --- 0.22577 0.22828 0.23049 0.23578 0.23770 Eigenvalues --- 0.23984 0.24036 0.24356 0.24702 0.24916 Eigenvalues --- 0.25051 0.25106 0.25272 0.25714 0.25829 Eigenvalues --- 0.26619 0.28059 0.31096 0.32956 0.33532 Eigenvalues --- 0.34401 0.34656 0.35016 0.35106 0.35289 Eigenvalues --- 0.35382 0.35399 0.35497 0.35563 0.35697 Eigenvalues --- 0.35909 0.35970 0.36245 0.36658 0.38723 Eigenvalues --- 0.38955 0.39899 0.40544 0.41298 0.41922 Eigenvalues --- 0.42471 0.42959 0.44186 0.44648 0.44970 Eigenvalues --- 0.45326 0.45873 0.46079 0.46107 0.47920 Eigenvalues --- 0.48155 0.49556 0.50447 0.50609 0.50950 Eigenvalues --- 0.52274 0.52955 0.53605 0.54946 0.55206 Eigenvalues --- 0.58641 0.64660 1.25711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.81583944D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.56784513D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00001 -0.00001 3.13656 D5 -2.91121 0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 0.00000 0.00000 -0.00000 -0.00000 1.79193 D21 -0.32405 0.00000 0.00000 -0.00000 -0.00000 -0.32405 D22 -2.39877 0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12817 0.00000 0.00000 -0.00000 -0.00000 1.12816 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 -0.00000 1.00953 D45 0.12361 0.00000 0.00000 0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 0.00000 0.00000 1.23180 D49 2.26538 0.00000 0.00000 0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D58 0.06177 -0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 0.00000 0.00000 -0.04978 D61 0.05606 0.00000 0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 0.00001 0.00001 -3.13035 D78 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D79 -3.09388 0.00000 0.00000 0.00007 0.00007 -3.09381 D80 0.04789 0.00000 0.00000 0.00007 0.00007 0.04796 D81 0.05718 0.00000 0.00000 0.00007 0.00007 0.05726 D82 -3.08423 0.00000 0.00000 0.00007 0.00007 -3.08416 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00001 0.00001 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00001 -0.00001 3.13681 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.461161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178020 5.330329 7.730184 2 9 0 -0.352877 7.443784 1.380217 3 9 0 2.909366 10.176698 4.807714 4 8 0 2.680699 5.922015 5.015102 5 1 0 1.731758 5.729113 4.975714 6 7 0 5.249967 6.054627 1.654338 7 7 0 4.961452 8.133716 2.521386 8 7 0 4.759884 7.181850 3.477085 9 7 0 1.859511 7.716622 8.755528 10 7 0 -0.060410 9.160747 15.994496 11 6 0 5.251107 7.404944 1.454622 12 6 0 4.933682 5.954619 2.936074 13 6 0 4.386115 7.547827 4.828837 14 6 0 2.869990 7.325268 5.116768 15 6 0 1.982092 8.111189 4.083436 16 6 0 1.173056 7.414099 3.175811 17 6 0 0.426736 8.133069 2.249141 18 6 0 0.412372 9.532074 2.231659 19 6 0 1.241773 10.210062 3.109645 20 6 0 2.015715 9.506587 3.993982 21 6 0 2.515121 7.838556 6.464242 22 6 0 2.177192 7.115190 7.594540 23 6 0 1.755400 5.489082 9.366633 24 6 0 1.630066 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094964 26 6 0 1.078534 6.424710 12.165541 27 6 0 0.736651 6.894726 13.426861 28 6 0 0.579622 8.274763 13.639081 29 6 0 0.769809 9.174091 12.575559 30 6 0 1.111135 8.693863 11.318835 31 6 0 0.226525 8.763795 14.938807 32 1 0 5.477164 7.862348 0.501137 33 1 0 4.820127 5.044627 3.505987 34 1 0 1.146709 6.332556 3.137025 35 1 0 -0.285998 10.036871 1.565658 36 1 0 2.515926 8.915212 6.590327 37 1 0 1.611030 4.610616 9.979310 38 1 0 1.198752 5.356439 12.026132 39 1 0 0.592069 6.201120 14.247298 40 1 0 0.649014 10.238944 12.739753 41 1 0 1.258287 9.382213 10.495479 42 1 0 4.637843 8.596663 4.964923 43 1 0 4.954792 6.938719 5.535070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155013 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823906 4.973002 4.265868 0.000000 5 H 2.818738 4.495931 4.603912 0.969150 0.000000 6 N 6.846705 5.778993 5.693300 4.232429 4.849257 7 N 6.537434 5.479084 3.689462 4.038821 4.715588 8 N 5.308766 5.532250 3.763523 2.876750 3.677754 9 N 2.616710 7.704824 4.768586 4.229155 4.272413 10 N 9.379847 14.717698 11.618770 11.770733 11.679107 11 C 7.289071 5.604613 4.940607 4.634985 5.252839 12 C 5.564791 5.708415 5.042504 3.065837 3.803065 13 C 4.267410 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419608 1.965497 15 C 4.590243 3.633855 2.377130 2.479624 2.555995 16 C 5.108264 2.356589 3.648264 2.807542 2.528039 17 C 6.400326 1.355706 4.109279 4.197577 3.862161 18 C 7.141845 2.381494 3.645076 5.091698 4.871666 19 C 6.785111 3.631270 2.380214 4.908016 4.878648 20 C 5.605950 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790008 6.717666 4.204202 2.886293 2.996310 23 C 1.697580 8.488141 6.639964 4.469836 4.397539 24 C 2.575571 8.619075 6.097480 4.931830 4.898349 25 C 4.010745 9.850082 7.099974 6.395079 6.338280 26 C 4.698822 10.927518 8.459727 7.344958 7.252873 27 C 6.080873 12.108269 9.475322 8.688106 8.588992 28 C 6.792616 12.322331 9.329422 9.182754 9.102839 29 C 6.343124 11.383763 8.119257 8.449143 8.399456 30 C 5.032894 10.123347 6.915716 7.062841 7.029232 31 C 8.219567 13.635010 10.575111 10.610307 10.523225 32 H 8.339939 5.910783 5.522356 5.653405 6.212938 33 H 4.990611 6.085625 5.628824 2.761230 3.488072 34 H 4.813020 2.563194 4.547042 2.459439 2.021683 35 H 8.137831 2.600569 4.554211 6.134492 5.852914 36 H 3.776882 6.127020 2.218975 3.386401 3.656928 37 H 2.428587 9.264350 7.707941 5.244743 5.128507 38 H 4.406225 10.959018 8.846844 7.188226 7.080351 39 H 6.763600 12.961439 10.501468 9.469621 9.353285 40 H 7.178310 11.741199 8.248049 9.079309 9.043849 41 H 4.991045 9.457344 5.975612 6.635568 6.636047 42 H 4.936227 6.251923 2.347096 3.314615 4.082682 43 H 3.887918 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042657 6.975711 6.046496 0.000000 10 N 15.604109 14.415221 13.558645 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056258 15.578928 12 C 1.323965 2.218378 1.352403 6.813313 14.343731 13 C 3.612939 2.449206 1.449440 4.672379 12.126213 14 C 4.389447 3.429841 2.506158 3.796683 11.414079 15 C 4.561685 3.364089 2.991231 4.690325 12.130405 16 C 4.558974 3.911273 3.606943 5.629919 12.995804 17 C 5.285572 4.542881 4.603133 6.675279 13.792325 18 C 5.985671 4.767963 5.096616 6.924662 13.775961 19 C 5.954089 4.300380 4.656413 6.202809 12.992926 20 C 5.277343 3.568007 3.633462 5.089273 12.183688 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771465 5.875917 4.860882 1.345561 8.930309 23 C 8.485949 8.008138 6.824893 2.312190 7.791460 24 C 8.898989 8.060807 7.015364 1.344613 6.877573 25 C 10.322789 9.370662 8.380602 2.445977 5.401906 26 C 11.314734 10.536008 9.466512 3.729229 4.841900 27 C 12.635984 11.760673 10.736242 4.874185 3.516093 28 C 13.052785 11.950878 11.042428 5.079245 2.596649 29 C 12.209666 10.942515 10.132717 4.231347 3.518320 30 C 10.839650 9.619450 8.780239 2.843520 4.842758 31 C 14.458620 13.304469 12.426785 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504386 33 H 2.152549 3.245286 2.138267 6.592609 14.025867 34 H 4.371765 4.263267 3.727193 5.830206 13.220074 35 H 6.820046 5.663139 6.104557 7.853725 14.457173 36 H 6.326287 4.811197 4.210958 2.560390 9.753779 37 H 9.199576 8.902707 7.668471 3.347634 7.725274 38 H 11.156788 10.592987 9.439279 4.087042 5.639695 39 H 13.427588 12.661890 11.590082 5.836325 3.498260 40 H 12.710771 11.289116 10.584994 4.868414 3.501306 41 H 10.255346 8.880222 8.146204 2.482558 5.659258 42 H 4.218603 2.507970 2.056757 4.781453 12.001802 43 H 3.991094 3.241967 2.081443 4.534011 11.810557 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368911 3.300444 1.559190 0.000000 15 C 4.253928 3.831333 2.579210 1.572835 0.000000 16 C 4.426406 4.041022 3.615816 2.579688 1.401519 17 C 4.943277 5.052730 4.761725 3.852962 2.405047 18 C 5.342455 5.808323 5.145212 4.385628 2.812830 19 C 5.165516 5.636409 4.464303 3.873199 2.429323 20 C 4.618767 4.717009 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872518 5.535926 3.565898 2.581367 3.654850 23 C 8.859481 7.188205 5.634775 4.761853 5.902457 24 C 9.065500 7.620269 5.681622 4.817334 5.814959 25 C 10.430710 9.046881 7.002402 6.188812 7.092518 26 C 11.536680 10.013302 8.125805 7.328405 8.305482 27 C 12.805278 11.338231 9.363287 8.590352 9.504235 28 C 13.078241 11.785384 9.624876 8.875649 9.659401 29 C 12.119700 10.982828 8.702534 7.966333 8.643815 30 C 10.775128 9.611764 7.359278 6.590316 7.310887 31 C 14.453932 13.195242 10.999649 10.272766 11.015761 32 H 1.081413 3.140656 4.474182 5.328214 5.011020 33 H 3.156728 1.079714 2.864316 3.405727 4.218020 34 H 4.563614 3.811086 3.851345 2.806163 2.181076 35 H 6.131794 6.766673 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681360 7.902755 6.546425 5.709521 6.866806 38 H 11.505423 9.845643 8.170833 7.376221 8.443262 39 H 13.667786 12.118340 10.242842 9.477299 10.434779 40 H 12.512593 11.525014 9.153722 8.457668 9.013116 41 H 10.079152 9.077529 6.727489 5.979895 6.576753 42 H 3.757459 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779151 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577021 4.713297 5.020390 4.301020 3.022237 22 C 4.541234 5.716071 6.141369 5.528791 4.325376 23 C 6.509309 7.708094 8.310076 7.855022 6.713680 24 C 6.611415 7.702772 8.075527 7.454680 6.353219 25 C 7.920358 8.923441 9.176510 8.494009 7.468923 26 C 9.044505 10.083567 10.429837 9.816557 8.783544 27 C 10.273472 11.250377 11.506230 10.848574 9.871020 28 C 10.515367 11.391848 11.477722 10.726269 9.828922 29 C 9.571596 10.384428 10.356263 9.534123 8.677920 30 C 8.243208 9.112752 9.152466 8.349055 7.425110 31 C 11.877950 12.706909 12.731709 11.960414 11.114952 32 H 5.087254 5.351228 5.606675 5.500420 5.185086 33 H 4.361713 5.515435 6.417896 6.296302 5.292632 34 H 1.082559 2.132732 3.405269 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371495 8.577048 9.256545 8.870312 7.743284 38 H 9.086408 10.192902 10.676424 10.152007 9.077808 39 H 11.152878 12.153828 12.470089 11.855000 10.866617 40 H 9.986158 10.702199 10.534501 9.648377 8.882158 41 H 7.580124 8.381762 8.308354 7.432102 6.546650 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560665 1.475879 0.000000 26 C 6.047111 4.751616 3.027776 2.515492 1.405307 27 C 7.247886 6.011633 4.415782 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280951 2.805258 29 C 6.494457 5.570489 4.984765 3.769470 2.428635 30 C 5.125408 4.183187 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859035 9.903582 10.065845 11.412085 33 H 4.676576 5.290426 6.628519 7.233760 8.680756 34 H 3.900123 4.641535 6.315851 6.645879 8.019273 35 H 6.055987 7.137993 9.257694 8.990630 10.031732 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945253 38 H 6.231240 4.867191 2.720365 2.752456 2.169678 39 H 8.182621 6.899806 5.067664 4.662866 3.411186 40 H 6.973253 6.210184 5.929858 4.636716 3.411771 41 H 4.495930 3.794631 4.083856 2.679366 2.152533 42 H 2.707144 3.894157 6.110695 5.916377 7.111118 43 H 2.761351 3.462315 5.197926 5.366278 6.681118 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548827 13.801562 14.027173 13.025802 11.695137 33 H 9.533731 10.886753 11.449684 10.757076 9.386914 34 H 9.029243 10.313336 10.695183 9.864192 8.515812 35 H 11.281275 12.312881 12.232002 11.094009 9.943848 36 H 6.273094 7.347543 7.337874 6.240108 4.937735 37 H 2.890344 4.226973 5.280501 5.317280 4.326329 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880605 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320755 9.472080 9.581952 8.556687 7.267690 43 H 7.697579 8.948465 9.306026 8.489962 7.162833 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870229 4.171375 0.000000 34 H 12.084690 5.295376 3.910101 0.000000 35 H 13.443383 6.251063 7.399992 4.271275 0.000000 36 H 8.658026 6.852422 5.459297 4.524395 5.861415 37 H 6.615313 10.740415 7.238134 7.070894 10.189823 38 H 4.586827 12.546310 9.263070 8.942692 11.555624 39 H 2.679387 14.682669 11.601281 11.124885 13.278101 40 H 2.681492 13.369479 11.386024 10.378822 11.214967 41 H 4.603275 10.954259 8.964060 7.966160 9.085984 42 H 10.907155 4.600985 3.844305 4.544822 6.154138 43 H 10.682588 5.144555 2.779010 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629313 2.217139 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561484 6.342207 4.964909 4.310447 0.000000 41 H 4.129160 4.812379 4.307354 4.963804 2.478299 42 H 2.691829 7.084790 8.496298 10.405258 8.891335 43 H 3.311821 6.029269 7.664551 9.771403 9.018795 41 42 43 41 H 0.000000 42 H 6.528824 0.000000 43 H 6.651351 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5265925560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000064 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3015 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2925 232. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.97D-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 -0.000000338 -0.000000087 -0.000000208 2 9 -0.000000672 0.000001021 0.000000275 3 9 0.000000262 0.000000082 0.000000196 4 8 -0.000000550 0.000000101 -0.000000234 5 1 -0.000000591 0.000000261 -0.000000134 6 7 -0.000000919 -0.000000076 -0.000000525 7 7 -0.000000415 -0.000000075 -0.000000254 8 7 -0.000000475 -0.000000153 -0.000000373 9 7 0.000000221 -0.000000112 0.000000059 10 7 0.000001371 -0.000000457 0.000000396 11 6 -0.000000668 -0.000000129 -0.000000330 12 6 -0.000000780 -0.000000154 -0.000000505 13 6 -0.000000265 -0.000000221 -0.000000281 14 6 -0.000000231 0.000000026 -0.000000136 15 6 -0.000000241 0.000000262 0.000000072 16 6 -0.000000441 0.000000550 0.000000136 17 6 -0.000000433 0.000000818 0.000000263 18 6 -0.000000188 0.000000793 0.000000409 19 6 0.000000017 0.000000598 0.000000306 20 6 0.000000072 0.000000262 0.000000193 21 6 -0.000000009 0.000000017 -0.000000018 22 6 -0.000000028 -0.000000111 -0.000000007 23 6 -0.000000125 -0.000000149 -0.000000173 24 6 0.000000234 -0.000000184 -0.000000025 25 6 0.000000421 -0.000000236 0.000000064 26 6 0.000000388 -0.000000298 0.000000005 27 6 0.000000612 -0.000000404 0.000000084 28 6 0.000000921 -0.000000350 0.000000256 29 6 0.000000994 -0.000000257 0.000000293 30 6 0.000000733 -0.000000230 0.000000215 31 6 0.000001145 -0.000000383 0.000000397 32 1 -0.000000699 -0.000000019 -0.000000347 33 1 -0.000000890 -0.000000197 -0.000000556 34 1 -0.000000684 0.000000561 -0.000000003 35 1 -0.000000131 0.000000990 0.000000534 36 1 0.000000217 -0.000000033 0.000000097 37 1 -0.000000220 -0.000000178 -0.000000242 38 1 0.000000145 -0.000000303 -0.000000098 39 1 0.000000579 -0.000000409 0.000000051 40 1 0.000001200 -0.000000262 0.000000440 41 1 0.000000775 -0.000000173 0.000000288 42 1 -0.000000039 -0.000000292 -0.000000194 43 1 -0.000000278 -0.000000409 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000437 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 0.000000019 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= -2.55D-11 DEPred=-7.46D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00342 0.00424 0.00587 0.00871 Eigenvalues --- 0.01226 0.01469 0.01481 0.01624 0.01734 Eigenvalues --- 0.01757 0.01770 0.01947 0.02006 0.02015 Eigenvalues --- 0.02019 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02148 0.02159 0.02166 0.02232 Eigenvalues --- 0.02250 0.02320 0.02375 0.02425 0.02446 Eigenvalues --- 0.02497 0.03749 0.04639 0.04830 0.05501 Eigenvalues --- 0.05757 0.06393 0.06447 0.07291 0.07617 Eigenvalues --- 0.07803 0.08186 0.09446 0.12315 0.12940 Eigenvalues --- 0.15134 0.15354 0.15785 0.15953 0.15984 Eigenvalues --- 0.15996 0.16004 0.16007 0.16021 0.16108 Eigenvalues --- 0.16218 0.17244 0.19081 0.19801 0.22039 Eigenvalues --- 0.22588 0.22818 0.23050 0.23547 0.23768 Eigenvalues --- 0.23987 0.24035 0.24348 0.24684 0.24914 Eigenvalues --- 0.25053 0.25110 0.25283 0.25700 0.25825 Eigenvalues --- 0.26615 0.28049 0.31108 0.32949 0.33537 Eigenvalues --- 0.34405 0.34651 0.35018 0.35100 0.35289 Eigenvalues --- 0.35383 0.35399 0.35492 0.35563 0.35694 Eigenvalues --- 0.35911 0.35970 0.36232 0.36642 0.38745 Eigenvalues --- 0.38965 0.39889 0.40506 0.41303 0.41922 Eigenvalues --- 0.42474 0.42831 0.44174 0.44642 0.44963 Eigenvalues --- 0.45314 0.45873 0.46080 0.46107 0.47902 Eigenvalues --- 0.48168 0.49583 0.50450 0.50608 0.50961 Eigenvalues --- 0.52280 0.52952 0.53562 0.54861 0.55145 Eigenvalues --- 0.58654 0.64663 1.25678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.80129578D-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: 0.44382 0.55618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 -0.00000 0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 -0.00000 0.00000 2.56191 R4 2.61153 0.00000 -0.00000 0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 -0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 -0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 0.00000 2.50201 R11 2.55567 0.00000 -0.00000 0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 -0.00000 0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 -0.00000 0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 -0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 -0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 -0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 -0.00000 0.00000 -0.00000 2.64849 R24 2.64310 0.00000 -0.00000 0.00000 -0.00000 2.64310 R25 2.62708 0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 R27 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R28 2.61741 -0.00000 -0.00000 0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 -0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 -0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 -0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 -0.00000 0.00000 2.65688 R38 2.62443 0.00000 -0.00000 0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R42 2.65642 0.00000 -0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 -0.00000 0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 -0.00000 0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 -0.00000 0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 -0.00000 0.00000 1.91136 A6 2.11227 -0.00000 -0.00000 0.00000 -0.00000 2.11227 A7 2.25925 0.00000 -0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 -0.00000 0.00000 2.01135 A10 2.15028 -0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 -0.00000 0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A15 1.96809 -0.00000 -0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 -0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 -0.00000 0.00000 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-3.13913 -0.00000 -0.00000 -0.00000 -0.00000 -3.13913 D60 -0.04978 -0.00000 -0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 -0.00000 0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 -0.00000 -0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 0.00000 0.00000 -0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 -0.00000 -0.00000 -0.00000 -0.03341 D71 0.06669 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 -0.00000 0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 -0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 0.00000 3.13736 D77 -3.13035 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0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.178297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178035 5.330328 7.730187 2 9 0 -0.352883 7.443765 1.380228 3 9 0 2.909357 10.176698 4.807712 4 8 0 2.680712 5.922014 5.015104 5 1 0 1.731772 5.729107 4.975718 6 7 0 5.249968 6.054639 1.654332 7 7 0 4.961447 8.133727 2.521381 8 7 0 4.759885 7.181859 3.477081 9 7 0 1.859515 7.716621 8.755529 10 7 0 -0.060418 9.160752 15.994492 11 6 0 5.251102 7.404956 1.454617 12 6 0 4.933687 5.954630 2.936068 13 6 0 4.386119 7.547834 4.828834 14 6 0 2.869996 7.325268 5.116769 15 6 0 1.982091 8.111184 4.083439 16 6 0 1.173056 7.414089 3.175817 17 6 0 0.426729 8.133054 2.249148 18 6 0 0.412358 9.532059 2.231665 19 6 0 1.241758 10.210052 3.109648 20 6 0 2.015707 9.506582 3.993983 21 6 0 2.515127 7.838555 6.464243 22 6 0 2.177201 7.115189 7.594542 23 6 0 1.755411 5.489081 9.366636 24 6 0 1.630071 6.836783 9.746097 25 6 0 1.269222 7.314872 11.094963 26 6 0 1.078490 6.424707 12.165530 27 6 0 0.736604 6.894725 13.426850 28 6 0 0.579618 8.274765 13.639079 29 6 0 0.769851 9.174096 12.575566 30 6 0 1.111178 8.693866 11.318844 31 6 0 0.226519 8.763799 14.938804 32 1 0 5.477154 7.862361 0.501131 33 1 0 4.820138 5.044637 3.505982 34 1 0 1.146714 6.332546 3.137032 35 1 0 -0.286017 10.036852 1.565666 36 1 0 2.515928 8.915211 6.590327 37 1 0 1.611046 4.610615 9.979313 38 1 0 1.198670 5.356434 12.026115 39 1 0 0.591985 6.201117 14.247278 40 1 0 0.649089 10.238951 12.739767 41 1 0 1.258365 9.382218 10.495495 42 1 0 4.637842 8.596672 4.964919 43 1 0 4.954801 6.938730 5.535065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155008 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846708 5.778992 5.693298 4.232429 4.849256 7 N 6.537437 5.479086 3.689460 4.038822 4.715588 8 N 5.308769 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704818 4.768585 4.229155 4.272412 10 N 9.379848 14.717686 11.618767 11.770733 11.679105 11 C 7.289074 5.604613 4.940605 4.634986 5.252838 12 C 5.564795 5.708414 5.042502 3.065836 3.803064 13 C 4.267413 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108261 2.356589 3.648264 2.807542 2.528037 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141841 2.381494 3.645076 5.091698 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697985 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488133 6.639965 4.469836 4.397537 24 C 2.575571 8.619067 6.097479 4.931830 4.898348 25 C 4.010745 9.850072 7.099973 6.395080 6.338278 26 C 4.698823 10.927491 8.459728 7.344958 7.252864 27 C 6.080874 12.108242 9.475323 8.688106 8.588984 28 C 6.792617 12.322319 9.329420 9.182754 9.102838 29 C 6.343125 11.383768 8.119252 8.449143 8.399460 30 C 5.032894 10.123355 6.915712 7.062841 7.029237 31 C 8.219568 13.634998 10.575109 10.610307 10.523223 32 H 8.339942 5.910784 5.522353 5.653406 6.212938 33 H 4.990615 6.085622 5.628823 2.761229 3.488070 34 H 4.813017 2.563194 4.547042 2.459439 2.021682 35 H 8.137827 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264342 7.707941 5.244742 5.128505 38 H 4.406226 10.958977 8.846849 7.188226 7.080337 39 H 6.763601 12.961402 10.501470 9.469621 9.353274 40 H 7.178311 11.741216 8.248041 9.079309 9.043857 41 H 4.991045 9.457369 5.975604 6.635568 6.636059 42 H 4.936229 6.251923 2.347096 3.314615 4.082682 43 H 3.887923 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975712 6.046498 0.000000 10 N 15.604112 14.415221 13.558647 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578929 12 C 1.323965 2.218378 1.352403 6.813315 14.343735 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429841 2.506158 3.796683 11.414078 15 C 4.561684 3.364089 2.991230 4.690323 12.130400 16 C 4.558972 3.911274 3.606943 5.629915 12.995796 17 C 5.285570 4.542882 4.603133 6.675274 13.792314 18 C 5.985669 4.767963 5.096616 6.924657 13.775949 19 C 5.954087 4.300380 4.656413 6.202805 12.992916 20 C 5.277340 3.568006 3.633461 5.089271 12.183681 21 C 5.813515 4.649490 3.793854 2.386355 9.960285 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485954 8.008141 6.824897 2.312190 7.791462 24 C 8.898993 8.060810 7.015368 1.344613 6.877573 25 C 10.322793 9.370664 8.380606 2.445976 5.401906 26 C 11.314746 10.536020 9.466526 3.729229 4.841900 27 C 12.635995 11.760683 10.736254 4.874185 3.516093 28 C 13.052789 11.950879 11.042431 5.079244 2.596649 29 C 12.209661 10.942508 10.132711 4.231346 3.518320 30 C 10.839644 9.619442 8.780232 2.843519 4.842758 31 C 14.458623 13.304470 12.426787 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592612 14.025873 34 H 4.371764 4.263269 3.727193 5.830202 13.220067 35 H 6.820044 5.663139 6.104557 7.853719 14.457159 36 H 6.326286 4.811195 4.210957 2.560390 9.753777 37 H 9.199580 8.902710 7.668475 3.347635 7.725277 38 H 11.156809 10.593007 9.439302 4.087044 5.639695 39 H 13.427604 12.661905 11.590099 5.836325 3.498260 40 H 12.710761 11.289101 10.584981 4.868412 3.501306 41 H 10.255333 8.880205 8.146187 2.482555 5.659258 42 H 4.218603 2.507970 2.056757 4.781455 12.001805 43 H 3.991094 3.241967 2.081443 4.534015 11.810563 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368910 3.300443 1.559190 0.000000 15 C 4.253927 3.831332 2.579210 1.572835 0.000000 16 C 4.426406 4.041020 3.615816 2.579688 1.401519 17 C 4.943277 5.052729 4.761725 3.852962 2.405047 18 C 5.342454 5.808321 5.145212 4.385628 2.812830 19 C 5.165514 5.636407 4.464304 3.873199 2.429323 20 C 4.618766 4.717007 3.186302 2.597804 1.398666 21 C 5.724501 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565900 2.581367 3.654848 23 C 8.859485 7.188210 5.634779 4.761853 5.902455 24 C 9.065503 7.620274 5.681626 4.817335 5.814956 25 C 10.430712 9.046885 7.002406 6.188812 7.092515 26 C 11.536692 10.013316 8.125820 7.328406 8.305474 27 C 12.805288 11.338244 9.363300 8.590353 9.504227 28 C 13.078243 11.785388 9.624879 8.875649 9.659397 29 C 12.119694 10.982824 8.702527 7.966331 8.643815 30 C 10.775121 9.611759 7.359270 6.590313 7.310888 31 C 14.453933 13.195246 10.999652 10.272766 11.015756 32 H 1.081413 3.140656 4.474181 5.328214 5.011019 33 H 3.156728 1.079714 2.864316 3.405726 4.218018 34 H 4.563615 3.811085 3.851345 2.806163 2.181076 35 H 6.131793 6.766672 6.218707 5.470231 3.897652 36 H 6.011453 5.288120 2.910360 2.196510 2.686248 37 H 9.681363 7.902760 6.546428 5.709521 6.866803 38 H 11.505443 9.845666 8.170858 7.376225 8.443251 39 H 13.667801 12.118358 10.242861 9.477302 10.434768 40 H 12.512581 11.525003 9.153708 8.457664 9.013119 41 H 10.079137 9.077515 6.727471 5.979891 6.576760 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779151 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541231 5.716068 6.141366 5.528788 4.325375 23 C 6.509303 7.708087 8.310070 7.855017 6.713677 24 C 6.611409 7.702765 8.075520 7.454675 6.353216 25 C 7.920352 8.923433 9.176501 8.494002 7.468919 26 C 9.044488 10.083545 10.429815 9.816542 8.783536 27 C 10.273456 11.250355 11.506208 10.848558 9.871012 28 C 10.515360 11.391838 11.477711 10.726261 9.828916 29 C 9.571598 10.384431 10.356265 9.534123 8.677919 30 C 8.243212 9.112758 9.152471 8.349057 7.425110 31 C 11.877942 12.706899 12.731698 11.960404 11.114946 32 H 5.087254 5.351228 5.606674 5.500418 5.185084 33 H 4.361711 5.515433 6.417894 6.296300 5.292630 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371490 8.577041 9.256539 8.870308 7.743282 38 H 9.086384 10.192869 10.676393 10.151987 9.077798 39 H 11.152856 12.153798 12.470060 11.854981 10.866607 40 H 9.986167 10.702212 10.534512 9.648382 8.882159 41 H 7.580139 8.381782 8.308373 7.432114 6.546655 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011633 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234147 4.280952 2.805258 29 C 6.494454 5.570488 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859036 9.903586 10.065847 11.412087 33 H 4.676576 5.290428 6.628525 7.233766 8.680761 34 H 3.900122 4.641533 6.315845 6.645873 8.019267 35 H 6.055986 7.137990 9.257687 8.990622 10.031722 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231244 4.867194 2.720365 2.752457 2.169678 39 H 8.182623 6.899807 5.067665 4.662866 3.411186 40 H 6.973249 6.210182 5.929859 4.636716 3.411771 41 H 4.495925 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894158 6.110699 5.916381 7.111122 43 H 2.761352 3.462318 5.197933 5.366285 6.681126 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548837 13.801571 14.027174 13.025795 11.695130 33 H 9.533746 10.886767 11.449690 10.757073 9.386910 34 H 9.029226 10.313321 10.695177 9.864196 8.515817 35 H 11.281249 12.312855 12.231990 11.094012 9.943854 36 H 6.273096 7.347544 7.337872 6.240104 4.937731 37 H 2.890345 4.226975 5.280504 5.317283 4.326332 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320771 9.472094 9.581955 8.556678 7.267680 43 H 7.697602 8.948485 9.306033 8.489954 7.162823 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870234 4.171375 0.000000 34 H 12.084683 5.295377 3.910099 0.000000 35 H 13.443369 6.251062 7.399990 4.271275 0.000000 36 H 8.658024 6.852420 5.459297 4.524395 5.861415 37 H 6.615316 10.740418 7.238140 7.070888 10.189816 38 H 4.586826 12.546328 9.263094 8.942666 11.555587 39 H 2.679387 14.682683 11.601301 11.124863 13.278066 40 H 2.681492 13.369466 11.386016 10.378832 11.214981 41 H 4.603275 10.954244 8.964047 7.966175 9.086006 42 H 10.907158 4.600985 3.844305 4.544822 6.154139 43 H 10.682595 5.144555 2.779011 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629318 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561478 6.342211 4.964908 4.310447 0.000000 41 H 4.129152 4.812382 4.307354 4.963803 2.478299 42 H 2.691829 7.084793 8.496325 10.405279 8.891316 43 H 3.311821 6.029275 7.664588 9.771433 9.018778 41 42 43 41 H 0.000000 42 H 6.528800 0.000000 43 H 6.651326 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267217714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000036 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2925 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1968 1851. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000339 -0.000000088 -0.000000238 2 9 -0.000000664 0.000001035 0.000000288 3 9 0.000000236 0.000000039 0.000000145 4 8 -0.000000549 0.000000077 -0.000000224 5 1 -0.000000581 0.000000276 -0.000000131 6 7 -0.000000908 -0.000000114 -0.000000497 7 7 -0.000000394 -0.000000107 -0.000000278 8 7 -0.000000483 -0.000000195 -0.000000353 9 7 0.000000246 -0.000000130 0.000000030 10 7 0.000001362 -0.000000448 0.000000422 11 6 -0.000000678 -0.000000038 -0.000000371 12 6 -0.000000784 -0.000000153 -0.000000484 13 6 -0.000000261 -0.000000228 -0.000000252 14 6 -0.000000237 0.000000019 -0.000000084 15 6 -0.000000231 0.000000346 0.000000074 16 6 -0.000000484 0.000000559 0.000000082 17 6 -0.000000449 0.000000751 0.000000245 18 6 -0.000000162 0.000000795 0.000000392 19 6 0.000000095 0.000000537 0.000000396 20 6 0.000000040 0.000000341 0.000000207 21 6 -0.000000010 -0.000000023 -0.000000017 22 6 -0.000000015 -0.000000045 -0.000000051 23 6 -0.000000122 -0.000000159 -0.000000152 24 6 0.000000182 -0.000000161 0.000000005 25 6 0.000000434 -0.000000233 0.000000078 26 6 0.000000390 -0.000000298 0.000000019 27 6 0.000000627 -0.000000334 0.000000106 28 6 0.000000919 -0.000000341 0.000000245 29 6 0.000000961 -0.000000294 0.000000331 30 6 0.000000719 -0.000000219 0.000000243 31 6 0.000001173 -0.000000418 0.000000308 32 1 -0.000000692 -0.000000020 -0.000000366 33 1 -0.000000893 -0.000000176 -0.000000560 34 1 -0.000000684 0.000000560 -0.000000003 35 1 -0.000000160 0.000000999 0.000000516 36 1 0.000000224 -0.000000043 0.000000086 37 1 -0.000000221 -0.000000202 -0.000000219 38 1 0.000000168 -0.000000314 -0.000000105 39 1 0.000000591 -0.000000408 0.000000047 40 1 0.000001191 -0.000000280 0.000000431 41 1 0.000000763 -0.000000173 0.000000275 42 1 -0.000000035 -0.000000290 -0.000000196 43 1 -0.000000283 -0.000000401 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 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= 4.55D-13 DEPred=-8.18D-12 R=-5.56D-02 Trust test=-5.56D-02 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00335 0.00426 0.00599 0.00863 Eigenvalues --- 0.01225 0.01469 0.01481 0.01624 0.01734 Eigenvalues --- 0.01757 0.01770 0.01947 0.02007 0.02015 Eigenvalues --- 0.02019 0.02078 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02149 0.02159 0.02166 0.02235 Eigenvalues --- 0.02258 0.02321 0.02377 0.02426 0.02446 Eigenvalues --- 0.02498 0.03757 0.04634 0.04831 0.05497 Eigenvalues --- 0.05759 0.06351 0.06446 0.07267 0.07615 Eigenvalues --- 0.07795 0.08187 0.09447 0.12289 0.12929 Eigenvalues --- 0.15168 0.15304 0.15789 0.15951 0.15983 Eigenvalues --- 0.15995 0.16004 0.16007 0.16022 0.16107 Eigenvalues --- 0.16216 0.17268 0.19102 0.19733 0.22040 Eigenvalues --- 0.22589 0.22828 0.23051 0.23525 0.23767 Eigenvalues --- 0.23989 0.24040 0.24369 0.24679 0.24916 Eigenvalues --- 0.25055 0.25108 0.25295 0.25717 0.25834 Eigenvalues --- 0.26606 0.28019 0.31115 0.32963 0.33523 Eigenvalues --- 0.34405 0.34645 0.35018 0.35101 0.35287 Eigenvalues --- 0.35383 0.35400 0.35488 0.35563 0.35696 Eigenvalues --- 0.35909 0.35971 0.36214 0.36618 0.38742 Eigenvalues --- 0.38970 0.39874 0.40504 0.41298 0.41923 Eigenvalues --- 0.42470 0.42864 0.44146 0.44651 0.44957 Eigenvalues --- 0.45321 0.45878 0.46082 0.46108 0.47922 Eigenvalues --- 0.48160 0.49571 0.50453 0.50609 0.50949 Eigenvalues --- 0.52278 0.52955 0.53565 0.54782 0.55142 Eigenvalues --- 0.58649 0.64649 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.45020761D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.63755953D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 -0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 -0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 -0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.91121 0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 -0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 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-0.00000 -0.00000 1.00953 D45 0.12361 0.00000 0.00000 0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 0.00000 0.00000 1.23180 D49 2.26538 0.00000 0.00000 0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 -0.00000 0.00000 -0.00000 -0.00000 0.05218 D56 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03824 0.00000 0.00000 -0.00000 -0.00000 -3.03824 D58 0.06177 -0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 -0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 0.00000 0.00000 0.00000 0.00000 -0.04978 D61 0.05606 0.00000 0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 -0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13035 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09385 0.00000 0.00000 0.00004 0.00004 -3.09381 D80 0.04792 0.00000 0.00000 0.00004 0.00004 0.04796 D81 0.05722 0.00000 0.00000 0.00004 0.00004 0.05726 D82 -3.08420 0.00000 0.00000 0.00004 0.00004 -3.08416 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.238962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178021 5.330329 7.730184 2 9 0 -0.352878 7.443783 1.380218 3 9 0 2.909367 10.176698 4.807714 4 8 0 2.680699 5.922015 5.015102 5 1 0 1.731759 5.729113 4.975714 6 7 0 5.249965 6.054628 1.654337 7 7 0 4.961452 8.133717 2.521386 8 7 0 4.759883 7.181850 3.477085 9 7 0 1.859511 7.716622 8.755529 10 7 0 -0.060411 9.160748 15.994496 11 6 0 5.251107 7.404945 1.454622 12 6 0 4.933680 5.954620 2.936072 13 6 0 4.386115 7.547827 4.828837 14 6 0 2.869990 7.325268 5.116768 15 6 0 1.982092 8.111189 4.083437 16 6 0 1.173057 7.414099 3.175811 17 6 0 0.426735 8.133068 2.249141 18 6 0 0.412372 9.532073 2.231659 19 6 0 1.241773 10.210061 3.109645 20 6 0 2.015715 9.506586 3.993982 21 6 0 2.515122 7.838556 6.464242 22 6 0 2.177193 7.115190 7.594541 23 6 0 1.755401 5.489082 9.366634 24 6 0 1.630066 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094964 26 6 0 1.078533 6.424710 12.165541 27 6 0 0.736650 6.894726 13.426861 28 6 0 0.579622 8.274763 13.639081 29 6 0 0.769810 9.174092 12.575559 30 6 0 1.111136 8.693863 11.318835 31 6 0 0.226524 8.763796 14.938807 32 1 0 5.477164 7.862349 0.501137 33 1 0 4.820125 5.044627 3.505985 34 1 0 1.146709 6.332556 3.137026 35 1 0 -0.285998 10.036870 1.565658 36 1 0 2.515926 8.915212 6.590327 37 1 0 1.611031 4.610616 9.979311 38 1 0 1.198750 5.356439 12.026132 39 1 0 0.592066 6.201120 14.247297 40 1 0 0.649016 10.238944 12.739753 41 1 0 1.258289 9.382213 10.495479 42 1 0 4.637844 8.596663 4.964923 43 1 0 4.954793 6.938719 5.535069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155012 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823906 4.973002 4.265868 0.000000 5 H 2.818737 4.495931 4.603912 0.969150 0.000000 6 N 6.846705 5.778991 5.693299 4.232429 4.849256 7 N 6.537435 5.479085 3.689461 4.038822 4.715588 8 N 5.308766 5.532249 3.763523 2.876750 3.677754 9 N 2.616710 7.704824 4.768586 4.229155 4.272413 10 N 9.379847 14.717697 11.618770 11.770733 11.679107 11 C 7.289072 5.604613 4.940606 4.634986 5.252839 12 C 5.564791 5.708414 5.042503 3.065836 3.803064 13 C 4.267410 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590243 3.633855 2.377130 2.479624 2.555995 16 C 5.108264 2.356589 3.648264 2.807542 2.528038 17 C 6.400326 1.355706 4.109279 4.197577 3.862161 18 C 7.141845 2.381494 3.645076 5.091698 4.871666 19 C 6.785110 3.631270 2.380214 4.908016 4.878648 20 C 5.605950 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790007 6.717666 4.204202 2.886293 2.996310 23 C 1.697580 8.488140 6.639964 4.469836 4.397538 24 C 2.575571 8.619074 6.097480 4.931830 4.898349 25 C 4.010745 9.850081 7.099974 6.395079 6.338280 26 C 4.698822 10.927517 8.459727 7.344958 7.252872 27 C 6.080873 12.108267 9.475322 8.688106 8.588991 28 C 6.792616 12.322330 9.329422 9.182754 9.102839 29 C 6.343124 11.383763 8.119257 8.449142 8.399456 30 C 5.032894 10.123347 6.915716 7.062841 7.029232 31 C 8.219567 13.635009 10.575111 10.610307 10.523224 32 H 8.339940 5.910784 5.522355 5.653406 6.212939 33 H 4.990611 6.085622 5.628823 2.761229 3.488070 34 H 4.813020 2.563194 4.547042 2.459439 2.021683 35 H 8.137831 2.600569 4.554211 6.134492 5.852914 36 H 3.776882 6.127020 2.218975 3.386401 3.656928 37 H 2.428587 9.264349 7.707941 5.244742 5.128507 38 H 4.406225 10.959016 8.846845 7.188226 7.080351 39 H 6.763601 12.961437 10.501468 9.469621 9.353285 40 H 7.178310 11.741199 8.248049 9.079309 9.043849 41 H 4.991045 9.457344 5.975612 6.635568 6.636047 42 H 4.936227 6.251923 2.347096 3.314615 4.082682 43 H 3.887918 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042657 6.975711 6.046496 0.000000 10 N 15.604110 14.415221 13.558645 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056258 15.578928 12 C 1.323965 2.218378 1.352403 6.813313 14.343731 13 C 3.612939 2.449206 1.449440 4.672379 12.126213 14 C 4.389446 3.429842 2.506158 3.796683 11.414079 15 C 4.561684 3.364089 2.991230 4.690325 12.130405 16 C 4.558973 3.911274 3.606942 5.629919 12.995803 17 C 5.285570 4.542882 4.603133 6.675279 13.792324 18 C 5.985669 4.767963 5.096615 6.924662 13.775960 19 C 5.954087 4.300380 4.656413 6.202809 12.992926 20 C 5.277341 3.568007 3.633461 5.089273 12.183687 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771466 5.875917 4.860883 1.345561 8.930309 23 C 8.485950 8.008138 6.824893 2.312190 7.791461 24 C 8.898990 8.060807 7.015365 1.344613 6.877573 25 C 10.322789 9.370662 8.380603 2.445976 5.401906 26 C 11.314734 10.536009 9.466513 3.729229 4.841900 27 C 12.635985 11.760674 10.736242 4.874185 3.516093 28 C 13.052786 11.950878 11.042428 5.079245 2.596649 29 C 12.209666 10.942515 10.132717 4.231347 3.518320 30 C 10.839650 9.619450 8.780239 2.843520 4.842758 31 C 14.458620 13.304469 12.426785 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504386 33 H 2.152549 3.245286 2.138267 6.592609 14.025868 34 H 4.371764 4.263269 3.727193 5.830206 13.220073 35 H 6.820044 5.663139 6.104556 7.853725 14.457172 36 H 6.326287 4.811196 4.210958 2.560390 9.753778 37 H 9.199576 8.902708 7.668472 3.347634 7.725274 38 H 11.156789 10.592988 9.439280 4.087042 5.639695 39 H 13.427589 12.661890 11.590083 5.836325 3.498260 40 H 12.710771 11.289115 10.584994 4.868414 3.501306 41 H 10.255345 8.880221 8.146203 2.482557 5.659258 42 H 4.218603 2.507970 2.056757 4.781453 12.001803 43 H 3.991094 3.241967 2.081443 4.534011 11.810558 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831332 2.579210 1.572835 0.000000 16 C 4.426406 4.041020 3.615816 2.579688 1.401519 17 C 4.943277 5.052728 4.761725 3.852962 2.405047 18 C 5.342454 5.808321 5.145211 4.385628 2.812830 19 C 5.165515 5.636408 4.464303 3.873199 2.429323 20 C 4.618767 4.717007 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872518 5.535926 3.565898 2.581367 3.654850 23 C 8.859482 7.188206 5.634775 4.761853 5.902457 24 C 9.065500 7.620270 5.681622 4.817334 5.814959 25 C 10.430710 9.046881 7.002403 6.188812 7.092518 26 C 11.536681 10.013302 8.125805 7.328405 8.305482 27 C 12.805278 11.338232 9.363288 8.590352 9.504235 28 C 13.078242 11.785385 9.624876 8.875649 9.659401 29 C 12.119700 10.982828 8.702534 7.966333 8.643814 30 C 10.775127 9.611764 7.359278 6.590315 7.310887 31 C 14.453932 13.195243 10.999649 10.272766 11.015761 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864316 3.405726 4.218018 34 H 4.563615 3.811085 3.851345 2.806163 2.181076 35 H 6.131793 6.766671 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681360 7.902756 6.546425 5.709521 6.866806 38 H 11.505424 9.845644 8.170834 7.376221 8.443262 39 H 13.667787 12.118341 10.242843 9.477299 10.434778 40 H 12.512593 11.525014 9.153722 8.457667 9.013116 41 H 10.079151 9.077529 6.727489 5.979895 6.576753 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779151 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577021 4.713297 5.020390 4.301020 3.022237 22 C 4.541234 5.716071 6.141369 5.528791 4.325376 23 C 6.509308 7.708094 8.310076 7.855021 6.713679 24 C 6.611414 7.702772 8.075527 7.454680 6.353219 25 C 7.920358 8.923441 9.176510 8.494008 7.468923 26 C 9.044504 10.083566 10.429836 9.816556 8.783544 27 C 10.273471 11.250376 11.506229 10.848573 9.871020 28 C 10.515366 11.391847 11.477721 10.726269 9.828922 29 C 9.571595 10.384427 10.356263 9.534123 8.677920 30 C 8.243207 9.112752 9.152466 8.349055 7.425110 31 C 11.877949 12.706908 12.731708 11.960413 11.114951 32 H 5.087254 5.351228 5.606675 5.500419 5.185085 33 H 4.361711 5.515432 6.417894 6.296300 5.292630 34 H 1.082559 2.132732 3.405269 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371495 8.577047 9.256545 8.870312 7.743284 38 H 9.086407 10.192900 10.676423 10.152006 9.077808 39 H 11.152877 12.153827 12.470088 11.855000 10.866617 40 H 9.986158 10.702199 10.534501 9.648377 8.882158 41 H 7.580124 8.381762 8.308355 7.432103 6.546651 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560665 1.475879 0.000000 26 C 6.047111 4.751616 3.027776 2.515492 1.405307 27 C 7.247886 6.011633 4.415782 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280951 2.805258 29 C 6.494457 5.570489 4.984765 3.769470 2.428635 30 C 5.125408 4.183187 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859035 9.903583 10.065845 11.412085 33 H 4.676576 5.290426 6.628520 7.233761 8.680756 34 H 3.900122 4.641535 6.315850 6.645878 8.019272 35 H 6.055987 7.137993 9.257694 8.990630 10.031731 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231241 4.867192 2.720365 2.752456 2.169678 39 H 8.182621 6.899806 5.067664 4.662866 3.411186 40 H 6.973253 6.210184 5.929858 4.636716 3.411771 41 H 4.495930 3.794631 4.083856 2.679366 2.152533 42 H 2.707144 3.894157 6.110695 5.916378 7.111118 43 H 2.761351 3.462315 5.197927 5.366279 6.681119 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548828 13.801562 14.027173 13.025802 11.695137 33 H 9.533732 10.886754 11.449685 10.757076 9.386914 34 H 9.029242 10.313335 10.695182 9.864192 8.515811 35 H 11.281275 12.312880 12.232002 11.094009 9.943848 36 H 6.273094 7.347543 7.337874 6.240108 4.937735 37 H 2.890344 4.226973 5.280502 5.317280 4.326329 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880605 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320755 9.472080 9.581953 8.556687 7.267690 43 H 7.697580 8.948466 9.306027 8.489962 7.162833 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870229 4.171375 0.000000 34 H 12.084689 5.295377 3.910099 0.000000 35 H 13.443382 6.251063 7.399989 4.271275 0.000000 36 H 8.658026 6.852422 5.459297 4.524395 5.861415 37 H 6.615313 10.740416 7.238135 7.070893 10.189823 38 H 4.586827 12.546311 9.263071 8.942690 11.555623 39 H 2.679387 14.682670 11.601282 11.124883 13.278100 40 H 2.681492 13.369478 11.386025 10.378822 11.214967 41 H 4.603275 10.954259 8.964059 7.966159 9.085984 42 H 10.907156 4.600985 3.844305 4.544822 6.154138 43 H 10.682589 5.144554 2.779011 4.540875 7.267781 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629313 2.217139 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561484 6.342207 4.964909 4.310447 0.000000 41 H 4.129160 4.812379 4.307354 4.963804 2.478299 42 H 2.691829 7.084790 8.496298 10.405259 8.891334 43 H 3.311821 6.029269 7.664552 9.771405 9.018795 41 42 43 41 H 0.000000 42 H 6.528824 0.000000 43 H 6.651351 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266356744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000035 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2925 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1968 1851. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 -0.000000338 -0.000000082 -0.000000223 2 9 -0.000000674 0.000001025 0.000000278 3 9 0.000000256 0.000000065 0.000000173 4 8 -0.000000546 0.000000093 -0.000000228 5 1 -0.000000589 0.000000265 -0.000000132 6 7 -0.000000912 -0.000000086 -0.000000526 7 7 -0.000000410 -0.000000112 -0.000000262 8 7 -0.000000476 -0.000000161 -0.000000354 9 7 0.000000240 -0.000000108 0.000000027 10 7 0.000001364 -0.000000450 0.000000417 11 6 -0.000000670 -0.000000087 -0.000000359 12 6 -0.000000784 -0.000000141 -0.000000486 13 6 -0.000000263 -0.000000227 -0.000000271 14 6 -0.000000238 0.000000042 -0.000000116 15 6 -0.000000241 0.000000290 0.000000071 16 6 -0.000000451 0.000000555 0.000000122 17 6 -0.000000433 0.000000805 0.000000255 18 6 -0.000000170 0.000000804 0.000000407 19 6 0.000000042 0.000000550 0.000000333 20 6 0.000000045 0.000000296 0.000000201 21 6 -0.000000008 -0.000000003 -0.000000023 22 6 -0.000000022 -0.000000084 -0.000000025 23 6 -0.000000122 -0.000000169 -0.000000164 24 6 0.000000198 -0.000000175 -0.000000005 25 6 0.000000430 -0.000000230 0.000000072 26 6 0.000000385 -0.000000306 0.000000027 27 6 0.000000613 -0.000000339 0.000000103 28 6 0.000000914 -0.000000341 0.000000275 29 6 0.000000975 -0.000000292 0.000000336 30 6 0.000000729 -0.000000211 0.000000230 31 6 0.000001173 -0.000000420 0.000000301 32 1 -0.000000696 -0.000000022 -0.000000354 33 1 -0.000000890 -0.000000192 -0.000000556 34 1 -0.000000685 0.000000564 -0.000000004 35 1 -0.000000141 0.000000991 0.000000530 36 1 0.000000220 -0.000000041 0.000000092 37 1 -0.000000220 -0.000000195 -0.000000225 38 1 0.000000155 -0.000000314 -0.000000106 39 1 0.000000585 -0.000000409 0.000000041 40 1 0.000001199 -0.000000272 0.000000431 41 1 0.000000772 -0.000000174 0.000000279 42 1 -0.000000034 -0.000000294 -0.000000194 43 1 -0.000000282 -0.000000407 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 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= -8.64D-12 DEPred=-2.24D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00337 0.00427 0.00582 0.00864 Eigenvalues --- 0.01230 0.01468 0.01482 0.01623 0.01734 Eigenvalues --- 0.01757 0.01771 0.01947 0.02008 0.02016 Eigenvalues --- 0.02019 0.02080 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02147 0.02159 0.02166 0.02233 Eigenvalues --- 0.02253 0.02321 0.02377 0.02426 0.02446 Eigenvalues --- 0.02500 0.03751 0.04640 0.04836 0.05496 Eigenvalues --- 0.05758 0.06386 0.06446 0.07270 0.07606 Eigenvalues --- 0.07803 0.08186 0.09450 0.12306 0.12933 Eigenvalues --- 0.15120 0.15340 0.15787 0.15949 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16022 0.16106 Eigenvalues --- 0.16221 0.17256 0.19097 0.19792 0.22040 Eigenvalues --- 0.22595 0.22819 0.23051 0.23498 0.23767 Eigenvalues --- 0.23991 0.24039 0.24357 0.24671 0.24914 Eigenvalues --- 0.25057 0.25109 0.25305 0.25714 0.25835 Eigenvalues --- 0.26604 0.28015 0.31118 0.32965 0.33530 Eigenvalues --- 0.34409 0.34643 0.35020 0.35099 0.35287 Eigenvalues --- 0.35383 0.35400 0.35486 0.35563 0.35696 Eigenvalues --- 0.35909 0.35971 0.36209 0.36605 0.38750 Eigenvalues --- 0.38981 0.39865 0.40496 0.41294 0.41923 Eigenvalues --- 0.42479 0.42770 0.44138 0.44641 0.44951 Eigenvalues --- 0.45314 0.45878 0.46082 0.46108 0.47912 Eigenvalues --- 0.48165 0.49575 0.50454 0.50617 0.50962 Eigenvalues --- 0.52285 0.52953 0.53541 0.54711 0.55147 Eigenvalues --- 0.58661 0.64655 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.94706538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.65742100D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 -0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 -0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 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0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06669 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13035 0.00000 0.00000 -0.00001 -0.00001 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09381 -0.00000 0.00000 -0.00005 -0.00005 -3.09386 D80 0.04796 -0.00000 0.00000 -0.00004 -0.00004 0.04791 D81 0.05726 -0.00000 0.00000 -0.00005 -0.00005 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0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.130730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178038 5.330328 7.730188 2 9 0 -0.352884 7.443761 1.380229 3 9 0 2.909355 10.176699 4.807712 4 8 0 2.680714 5.922014 5.015105 5 1 0 1.731774 5.729106 4.975719 6 7 0 5.249967 6.054641 1.654330 7 7 0 4.961447 8.133729 2.521381 8 7 0 4.759885 7.181861 3.477080 9 7 0 1.859516 7.716621 8.755529 10 7 0 -0.060420 9.160753 15.994491 11 6 0 5.251102 7.404958 1.454616 12 6 0 4.933686 5.954632 2.936067 13 6 0 4.386119 7.547836 4.828833 14 6 0 2.869996 7.325268 5.116769 15 6 0 1.982091 8.111183 4.083440 16 6 0 1.173056 7.414087 3.175818 17 6 0 0.426728 8.133051 2.249149 18 6 0 0.412356 9.532056 2.231666 19 6 0 1.241756 10.210050 3.109648 20 6 0 2.015705 9.506581 3.993983 21 6 0 2.515128 7.838555 6.464243 22 6 0 2.177202 7.115189 7.594543 23 6 0 1.755413 5.489081 9.366636 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078482 6.424707 12.165529 27 6 0 0.736596 6.894724 13.426848 28 6 0 0.579618 8.274766 13.639079 29 6 0 0.769858 9.174097 12.575568 30 6 0 1.111186 8.693867 11.318845 31 6 0 0.226518 8.763800 14.938803 32 1 0 5.477155 7.862364 0.501130 33 1 0 4.820136 5.044638 3.505980 34 1 0 1.146716 6.332544 3.137033 35 1 0 -0.286019 10.036848 1.565667 36 1 0 2.515928 8.915211 6.590327 37 1 0 1.611049 4.610615 9.979314 38 1 0 1.198656 5.356433 12.026112 39 1 0 0.591970 6.201116 14.247275 40 1 0 0.649103 10.238952 12.739770 41 1 0 1.258379 9.382219 10.495498 42 1 0 4.637842 8.596673 4.964918 43 1 0 4.954802 6.938732 5.535064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155007 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778989 5.693297 4.232429 4.849255 7 N 6.537438 5.479087 3.689460 4.038823 4.715589 8 N 5.308770 5.532249 3.763522 2.876750 3.677754 9 N 2.616710 7.704818 4.768585 4.229155 4.272412 10 N 9.379848 14.717685 11.618766 11.770733 11.679105 11 C 7.289075 5.604614 4.940605 4.634986 5.252839 12 C 5.564795 5.708411 5.042501 3.065835 3.803062 13 C 4.267414 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108260 2.356589 3.648264 2.807542 2.528037 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141841 2.381494 3.645076 5.091697 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488132 6.639965 4.469836 4.397536 24 C 2.575571 8.619066 6.097479 4.931830 4.898347 25 C 4.010745 9.850071 7.099973 6.395080 6.338278 26 C 4.698823 10.927487 8.459729 7.344958 7.252863 27 C 6.080874 12.108238 9.475323 8.688106 8.588983 28 C 6.792617 12.322318 9.329419 9.182754 9.102838 29 C 6.343125 11.383770 8.119251 8.449143 8.399461 30 C 5.032894 10.123357 6.915711 7.062841 7.029238 31 C 8.219568 13.634997 10.575108 10.610307 10.523223 32 H 8.339943 5.910786 5.522353 5.653407 6.212939 33 H 4.990615 6.085617 5.628822 2.761227 3.488067 34 H 4.813016 2.563194 4.547042 2.459438 2.021681 35 H 8.137826 2.600569 4.554210 6.134491 5.852913 36 H 3.776882 6.127020 2.218976 3.386401 3.656928 37 H 2.428587 9.264341 7.707941 5.244742 5.128505 38 H 4.406227 10.958970 8.846850 7.188226 7.080335 39 H 6.763602 12.961396 10.501470 9.469621 9.353272 40 H 7.178311 11.741220 8.248040 9.079309 9.043859 41 H 4.991045 9.457374 5.975603 6.635568 6.636061 42 H 4.936230 6.251923 2.347096 3.314615 4.082682 43 H 3.887924 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975712 6.046498 0.000000 10 N 15.604113 14.415221 13.558648 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813315 14.343735 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690323 12.130399 16 C 4.558971 3.911276 3.606942 5.629915 12.995795 17 C 5.285568 4.542884 4.603133 6.675274 13.792313 18 C 5.985666 4.767964 5.096615 6.924657 13.775948 19 C 5.954085 4.300381 4.656412 6.202805 12.992915 20 C 5.277339 3.568007 3.633460 5.089271 12.183681 21 C 5.813514 4.649491 3.793854 2.386355 9.960285 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485954 8.008142 6.824898 2.312190 7.791462 24 C 8.898993 8.060810 7.015369 1.344613 6.877573 25 C 10.322793 9.370665 8.380607 2.445976 5.401906 26 C 11.314748 10.536022 9.466528 3.729230 4.841900 27 C 12.635997 11.760685 10.736256 4.874185 3.516093 28 C 13.052789 11.950880 11.042432 5.079244 2.596649 29 C 12.209660 10.942507 10.132709 4.231345 3.518320 30 C 10.839643 9.619441 8.780231 2.843518 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245287 2.138267 6.592612 14.025874 34 H 4.371762 4.263270 3.727193 5.830202 13.220066 35 H 6.820042 5.663140 6.104556 7.853719 14.457157 36 H 6.326286 4.811196 4.210957 2.560390 9.753776 37 H 9.199581 8.902711 7.668476 3.347635 7.725278 38 H 11.156812 10.593011 9.439306 4.087045 5.639695 39 H 13.427607 12.661908 11.590102 5.836326 3.498260 40 H 12.710758 11.289099 10.584979 4.868412 3.501306 41 H 10.255330 8.880202 8.146184 2.482554 5.659257 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534016 11.810564 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533908 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426406 4.041018 3.615816 2.579687 1.401519 17 C 4.943277 5.052726 4.761725 3.852962 2.405047 18 C 5.342454 5.808319 5.145212 4.385628 2.812830 19 C 5.165513 5.636405 4.464303 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565900 2.581367 3.654848 23 C 8.859486 7.188211 5.634780 4.761853 5.902454 24 C 9.065503 7.620274 5.681627 4.817335 5.814956 25 C 10.430713 9.046885 7.002407 6.188812 7.092514 26 C 11.536694 10.013318 8.125822 7.328407 8.305473 27 C 12.805289 11.338246 9.363302 8.590354 9.504226 28 C 13.078244 11.785389 9.624879 8.875649 9.659396 29 C 12.119693 10.982822 8.702526 7.966331 8.643815 30 C 10.775120 9.611758 7.359268 6.590313 7.310889 31 C 14.453934 13.195247 10.999652 10.272765 11.015755 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405724 4.218016 34 H 4.563616 3.811082 3.851345 2.806163 2.181076 35 H 6.131793 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196510 2.686248 37 H 9.681364 7.902760 6.546429 5.709521 6.866803 38 H 11.505446 9.845669 8.170862 7.376226 8.443249 39 H 13.667804 12.118361 10.242864 9.477302 10.434766 40 H 12.512578 11.525001 9.153705 8.457663 9.013119 41 H 10.079134 9.077513 6.727467 5.979890 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541231 5.716068 6.141366 5.528789 4.325375 23 C 6.509303 7.708087 8.310069 7.855017 6.713677 24 C 6.611409 7.702765 8.075520 7.454675 6.353216 25 C 7.920351 8.923432 9.176501 8.494001 7.468918 26 C 9.044486 10.083541 10.429812 9.816540 8.783535 27 C 10.273454 11.250352 11.506205 10.848556 9.871011 28 C 10.515359 11.391837 11.477710 10.726260 9.828916 29 C 9.571599 10.384432 10.356266 9.534124 8.677919 30 C 8.243213 9.112759 9.152473 8.349058 7.425110 31 C 11.877941 12.706897 12.731696 11.960403 11.114945 32 H 5.087255 5.351229 5.606675 5.500418 5.185084 33 H 4.361707 5.515428 6.417890 6.296297 5.292628 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926226 2.709418 37 H 7.371490 8.577040 9.256538 8.870308 7.743282 38 H 9.086380 10.192864 10.676388 10.151984 9.077797 39 H 11.152853 12.153793 12.470055 11.854978 10.866605 40 H 9.986169 10.702214 10.534515 9.648384 8.882160 41 H 7.580142 8.381786 8.308377 7.432117 6.546656 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494454 5.570487 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775683 6.641562 5.713803 4.238128 32 H 6.658294 7.859036 9.903586 10.065847 11.412087 33 H 4.676575 5.290428 6.628525 7.233766 8.680762 34 H 3.900122 4.641533 6.315845 6.645873 8.019266 35 H 6.055986 7.137990 9.257686 8.990622 10.031721 36 H 1.084014 2.088843 4.474890 3.881171 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231245 4.867194 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973249 6.210182 5.929860 4.636716 3.411771 41 H 4.495924 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894158 6.110700 5.916382 7.111123 43 H 2.761352 3.462319 5.197934 5.366286 6.681127 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548839 13.801572 14.027175 13.025794 11.695128 33 H 9.533748 10.886769 11.449691 10.757072 9.386908 34 H 9.029224 10.313318 10.695176 9.864197 8.515818 35 H 11.281246 12.312851 12.231988 11.094014 9.943856 36 H 6.273096 7.347544 7.337872 6.240103 4.937730 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320774 9.472096 9.581956 8.556676 7.267678 43 H 7.697606 8.948489 9.306034 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870235 4.171375 0.000000 34 H 12.084682 5.295379 3.910095 0.000000 35 H 13.443367 6.251063 7.399986 4.271275 0.000000 36 H 8.658024 6.852421 5.459296 4.524395 5.861415 37 H 6.615316 10.740419 7.238140 7.070887 10.189815 38 H 4.586826 12.546332 9.263098 8.942662 11.555581 39 H 2.679387 14.682686 11.601304 11.124859 13.278061 40 H 2.681492 13.369464 11.386013 10.378834 11.214985 41 H 4.603275 10.954242 8.964044 7.966178 9.086011 42 H 10.907158 4.600984 3.844305 4.544822 6.154138 43 H 10.682596 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629318 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561476 6.342211 4.964908 4.310447 0.000000 41 H 4.129151 4.812383 4.307354 4.963803 2.478299 42 H 2.691829 7.084794 8.496330 10.405283 8.891313 43 H 3.311821 6.029276 7.664594 9.771438 9.018774 41 42 43 41 H 0.000000 42 H 6.528795 0.000000 43 H 6.651322 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267651967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000042 -0.000024 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2044 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2910 545. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000345 -0.000000087 -0.000000219 2 9 -0.000000664 0.000001036 0.000000290 3 9 0.000000313 0.000000085 0.000000196 4 8 -0.000000551 0.000000081 -0.000000209 5 1 -0.000000576 0.000000277 -0.000000128 6 7 -0.000000892 -0.000000084 -0.000000501 7 7 -0.000000389 -0.000000160 -0.000000288 8 7 -0.000000495 -0.000000173 -0.000000309 9 7 0.000000256 -0.000000133 0.000000016 10 7 0.000001360 -0.000000447 0.000000424 11 6 -0.000000682 -0.000000025 -0.000000418 12 6 -0.000000782 -0.000000153 -0.000000486 13 6 -0.000000270 -0.000000253 -0.000000253 14 6 -0.000000231 0.000000059 -0.000000103 15 6 -0.000000219 0.000000297 0.000000098 16 6 -0.000000482 0.000000585 0.000000079 17 6 -0.000000448 0.000000776 0.000000233 18 6 -0.000000140 0.000000800 0.000000397 19 6 0.000000079 0.000000526 0.000000373 20 6 -0.000000068 0.000000299 0.000000154 21 6 -0.000000010 -0.000000062 -0.000000040 22 6 -0.000000022 -0.000000021 -0.000000050 23 6 -0.000000116 -0.000000161 -0.000000152 24 6 0.000000151 -0.000000177 0.000000007 25 6 0.000000440 -0.000000232 0.000000095 26 6 0.000000387 -0.000000309 0.000000004 27 6 0.000000630 -0.000000321 0.000000120 28 6 0.000000913 -0.000000349 0.000000264 29 6 0.000000952 -0.000000288 0.000000331 30 6 0.000000732 -0.000000225 0.000000228 31 6 0.000001176 -0.000000421 0.000000302 32 1 -0.000000692 -0.000000021 -0.000000367 33 1 -0.000000896 -0.000000177 -0.000000549 34 1 -0.000000686 0.000000569 0.000000002 35 1 -0.000000159 0.000000986 0.000000527 36 1 0.000000232 -0.000000033 0.000000080 37 1 -0.000000218 -0.000000198 -0.000000217 38 1 0.000000174 -0.000000312 -0.000000108 39 1 0.000000590 -0.000000407 0.000000045 40 1 0.000001192 -0.000000279 0.000000431 41 1 0.000000762 -0.000000173 0.000000274 42 1 -0.000000024 -0.000000292 -0.000000190 43 1 -0.000000283 -0.000000402 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 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= -4.09D-12 DEPred=-3.13D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00335 0.00429 0.00586 0.00859 Eigenvalues --- 0.01230 0.01468 0.01482 0.01623 0.01734 Eigenvalues --- 0.01757 0.01771 0.01947 0.02008 0.02015 Eigenvalues --- 0.02019 0.02078 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02148 0.02159 0.02166 0.02236 Eigenvalues --- 0.02257 0.02321 0.02378 0.02426 0.02446 Eigenvalues --- 0.02501 0.03755 0.04640 0.04839 0.05494 Eigenvalues --- 0.05758 0.06361 0.06443 0.07257 0.07598 Eigenvalues --- 0.07803 0.08186 0.09451 0.12299 0.12929 Eigenvalues --- 0.15119 0.15315 0.15788 0.15948 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16023 0.16106 Eigenvalues --- 0.16220 0.17270 0.19116 0.19760 0.22040 Eigenvalues --- 0.22594 0.22819 0.23051 0.23477 0.23767 Eigenvalues --- 0.23992 0.24043 0.24362 0.24669 0.24916 Eigenvalues --- 0.25058 0.25106 0.25313 0.25726 0.25845 Eigenvalues --- 0.26597 0.28002 0.31113 0.32978 0.33525 Eigenvalues --- 0.34409 0.34637 0.35020 0.35099 0.35286 Eigenvalues --- 0.35383 0.35401 0.35484 0.35564 0.35698 Eigenvalues --- 0.35909 0.35971 0.36188 0.36594 0.38744 Eigenvalues --- 0.38986 0.39849 0.40497 0.41291 0.41924 Eigenvalues --- 0.42480 0.42760 0.44125 0.44648 0.44948 Eigenvalues --- 0.45321 0.45880 0.46082 0.46109 0.47924 Eigenvalues --- 0.48165 0.49569 0.50453 0.50610 0.50950 Eigenvalues --- 0.52286 0.52957 0.53535 0.54660 0.55159 Eigenvalues --- 0.58655 0.64639 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.37317909D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.64216992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 -0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.91121 -0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 0.00000 0.00000 -0.00000 -0.00000 1.79193 D21 -0.32404 -0.00000 0.00000 -0.00000 -0.00000 -0.32404 D22 -2.39877 0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12816 0.00000 0.00000 -0.00000 -0.00000 1.12816 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 -0.00000 1.00953 D45 0.12361 0.00000 0.00000 0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 0.00000 0.00000 1.23180 D49 2.26538 0.00000 0.00000 0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D58 0.06177 -0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 0.00000 0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13035 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09386 0.00000 0.00000 0.00004 0.00004 -3.09382 D80 0.04791 0.00000 0.00000 0.00004 0.00004 0.04795 D81 0.05721 0.00000 0.00000 0.00004 0.00004 0.05725 D82 -3.08421 0.00000 0.00000 0.00004 0.00004 -3.08417 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.632008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178022 5.330329 7.730184 2 9 0 -0.352879 7.443781 1.380220 3 9 0 2.909366 10.176698 4.807714 4 8 0 2.680701 5.922014 5.015102 5 1 0 1.731760 5.729112 4.975715 6 7 0 5.249965 6.054629 1.654335 7 7 0 4.961452 8.133718 2.521385 8 7 0 4.759884 7.181851 3.477084 9 7 0 1.859512 7.716622 8.755529 10 7 0 -0.060412 9.160749 15.994495 11 6 0 5.251107 7.404946 1.454621 12 6 0 4.933681 5.954621 2.936071 13 6 0 4.386116 7.547827 4.828836 14 6 0 2.869991 7.325267 5.116768 15 6 0 1.982092 8.111188 4.083437 16 6 0 1.173056 7.414098 3.175812 17 6 0 0.426734 8.133066 2.249143 18 6 0 0.412371 9.532072 2.231661 19 6 0 1.241771 10.210060 3.109646 20 6 0 2.015714 9.506586 3.993982 21 6 0 2.515123 7.838556 6.464242 22 6 0 2.177194 7.115189 7.594541 23 6 0 1.755402 5.489082 9.366634 24 6 0 1.630067 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094963 26 6 0 1.078528 6.424709 12.165539 27 6 0 0.736645 6.894726 13.426860 28 6 0 0.579621 8.274763 13.639081 29 6 0 0.769814 9.174092 12.575559 30 6 0 1.111140 8.693863 11.318836 31 6 0 0.226523 8.763796 14.938807 32 1 0 5.477164 7.862351 0.501136 33 1 0 4.820126 5.044628 3.505984 34 1 0 1.146710 6.332554 3.137027 35 1 0 -0.286000 10.036868 1.565660 36 1 0 2.515927 8.915211 6.590327 37 1 0 1.611032 4.610616 9.979311 38 1 0 1.198742 5.356439 12.026130 39 1 0 0.592057 6.201120 14.247295 40 1 0 0.649023 10.238945 12.739754 41 1 0 1.258297 9.382214 10.495481 42 1 0 4.637844 8.596663 4.964922 43 1 0 4.954794 6.938720 5.535068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155012 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495931 4.603912 0.969150 0.000000 6 N 6.846706 5.778991 5.693299 4.232430 4.849257 7 N 6.537435 5.479086 3.689461 4.038822 4.715589 8 N 5.308767 5.532250 3.763523 2.876750 3.677755 9 N 2.616710 7.704823 4.768586 4.229155 4.272412 10 N 9.379847 14.717695 11.618769 11.770733 11.679106 11 C 7.289073 5.604614 4.940606 4.634986 5.252839 12 C 5.564793 5.708413 5.042502 3.065836 3.803064 13 C 4.267411 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419608 1.965497 15 C 4.590243 3.633855 2.377130 2.479624 2.555995 16 C 5.108263 2.356589 3.648264 2.807542 2.528038 17 C 6.400325 1.355706 4.109279 4.197577 3.862161 18 C 7.141844 2.381494 3.645076 5.091698 4.871666 19 C 6.785110 3.631270 2.380214 4.908016 4.878647 20 C 5.605950 4.086214 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790008 6.717665 4.204202 2.886293 2.996310 23 C 1.697580 8.488139 6.639964 4.469836 4.397538 24 C 2.575571 8.619073 6.097480 4.931830 4.898349 25 C 4.010745 9.850080 7.099974 6.395079 6.338279 26 C 4.698822 10.927514 8.459727 7.344958 7.252872 27 C 6.080873 12.108264 9.475322 8.688106 8.588991 28 C 6.792617 12.322328 9.329422 9.182754 9.102839 29 C 6.343124 11.383762 8.119256 8.449142 8.399456 30 C 5.032894 10.123347 6.915716 7.062841 7.029232 31 C 8.219567 13.635007 10.575111 10.610307 10.523224 32 H 8.339941 5.910785 5.522354 5.653406 6.212939 33 H 4.990612 6.085621 5.628823 2.761229 3.488069 34 H 4.813020 2.563194 4.547042 2.459439 2.021682 35 H 8.137830 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264348 7.707941 5.244743 5.128507 38 H 4.406225 10.959011 8.846845 7.188226 7.080350 39 H 6.763601 12.961433 10.501468 9.469621 9.353284 40 H 7.178311 11.741200 8.248048 9.079309 9.043850 41 H 4.991045 9.457346 5.975611 6.635568 6.636048 42 H 4.936227 6.251923 2.347096 3.314615 4.082682 43 H 3.887919 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042657 6.975711 6.046496 0.000000 10 N 15.604110 14.415221 13.558645 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578928 12 C 1.323965 2.218378 1.352403 6.813314 14.343732 13 C 3.612939 2.449206 1.449440 4.672380 12.126214 14 C 4.389446 3.429842 2.506158 3.796683 11.414079 15 C 4.561684 3.364090 2.991230 4.690325 12.130404 16 C 4.558973 3.911275 3.606942 5.629918 12.995801 17 C 5.285570 4.542883 4.603133 6.675278 13.792322 18 C 5.985669 4.767964 5.096615 6.924661 13.775958 19 C 5.954087 4.300381 4.656413 6.202808 12.992924 20 C 5.277341 3.568008 3.633461 5.089272 12.183686 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771466 5.875917 4.860883 1.345561 8.930309 23 C 8.485951 8.008139 6.824894 2.312190 7.791461 24 C 8.898991 8.060808 7.015365 1.344613 6.877573 25 C 10.322790 9.370663 8.380603 2.445977 5.401906 26 C 11.314736 10.536011 9.466515 3.729229 4.841900 27 C 12.635987 11.760675 10.736244 4.874185 3.516093 28 C 13.052786 11.950878 11.042429 5.079245 2.596649 29 C 12.209666 10.942514 10.132716 4.231347 3.518320 30 C 10.839649 9.619449 8.780238 2.843520 4.842758 31 C 14.458621 13.304469 12.426785 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504386 33 H 2.152549 3.245286 2.138267 6.592610 14.025869 34 H 4.371764 4.263269 3.727193 5.830205 13.220072 35 H 6.820044 5.663140 6.104556 7.853724 14.457170 36 H 6.326287 4.811196 4.210957 2.560390 9.753778 37 H 9.199578 8.902708 7.668473 3.347634 7.725275 38 H 11.156792 10.592990 9.439283 4.087042 5.639695 39 H 13.427591 12.661892 11.590085 5.836325 3.498260 40 H 12.710770 11.289114 10.584992 4.868414 3.501306 41 H 10.255344 8.880219 8.146202 2.482557 5.659258 42 H 4.218603 2.507970 2.056757 4.781454 12.001803 43 H 3.991094 3.241967 2.081443 4.534012 11.810559 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831332 2.579210 1.572835 0.000000 16 C 4.426407 4.041020 3.615816 2.579688 1.401519 17 C 4.943277 5.052728 4.761725 3.852962 2.405047 18 C 5.342455 5.808321 5.145212 4.385628 2.812830 19 C 5.165515 5.636407 4.464303 3.873199 2.429323 20 C 4.618767 4.717007 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535926 3.565899 2.581367 3.654850 23 C 8.859483 7.188207 5.634776 4.761853 5.902457 24 C 9.065501 7.620271 5.681623 4.817334 5.814958 25 C 10.430711 9.046882 7.002403 6.188812 7.092517 26 C 11.536683 10.013305 8.125807 7.328405 8.305481 27 C 12.805280 11.338234 9.363289 8.590352 9.504234 28 C 13.078242 11.785386 9.624877 8.875649 9.659400 29 C 12.119700 10.982828 8.702534 7.966333 8.643814 30 C 10.775127 9.611764 7.359277 6.590315 7.310887 31 C 14.453932 13.195243 10.999649 10.272766 11.015760 32 H 1.081413 3.140656 4.474181 5.328215 5.011021 33 H 3.156728 1.079714 2.864316 3.405726 4.218018 34 H 4.563616 3.811085 3.851345 2.806163 2.181076 35 H 6.131794 6.766671 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681362 7.902757 6.546426 5.709521 6.866805 38 H 11.505427 9.845647 8.170837 7.376221 8.443261 39 H 13.667789 12.118343 10.242845 9.477300 10.434777 40 H 12.512592 11.525013 9.153721 8.457667 9.013115 41 H 10.079150 9.077528 6.727487 5.979894 6.576754 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779151 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577021 4.713297 5.020389 4.301020 3.022237 22 C 4.541233 5.716070 6.141368 5.528790 4.325376 23 C 6.509307 7.708093 8.310075 7.855021 6.713679 24 C 6.611413 7.702771 8.075525 7.454679 6.353219 25 C 7.920357 8.923439 9.176508 8.494007 7.468922 26 C 9.044502 10.083563 10.429833 9.816554 8.783543 27 C 10.273469 11.250373 11.506226 10.848571 9.871019 28 C 10.515365 11.391846 11.477719 10.726267 9.828920 29 C 9.571595 10.384427 10.356262 9.534122 8.677919 30 C 8.243207 9.112752 9.152466 8.349055 7.425110 31 C 11.877948 12.706906 12.731706 11.960411 11.114950 32 H 5.087255 5.351229 5.606676 5.500419 5.185086 33 H 4.361710 5.515432 6.417893 6.296300 5.292630 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371494 8.577046 9.256544 8.870311 7.743284 38 H 9.086404 10.192897 10.676419 10.152004 9.077806 39 H 11.152874 12.153823 12.470084 11.854997 10.866615 40 H 9.986158 10.702199 10.534501 9.648377 8.882158 41 H 7.580125 8.381763 8.308356 7.432103 6.546650 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560665 1.475879 0.000000 26 C 6.047112 4.751616 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280952 2.805258 29 C 6.494456 5.570489 4.984766 3.769470 2.428635 30 C 5.125408 4.183187 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859036 9.903584 10.065845 11.412085 33 H 4.676576 5.290427 6.628521 7.233762 8.680757 34 H 3.900122 4.641535 6.315849 6.645877 8.019271 35 H 6.055987 7.137992 9.257693 8.990628 10.031729 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231241 4.867192 2.720365 2.752456 2.169678 39 H 8.182622 6.899806 5.067665 4.662866 3.411186 40 H 6.973253 6.210183 5.929858 4.636716 3.411771 41 H 4.495929 3.794631 4.083857 2.679366 2.152533 42 H 2.707144 3.894157 6.110696 5.916378 7.111119 43 H 2.761351 3.462316 5.197928 5.366280 6.681121 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548829 13.801563 14.027174 13.025801 11.695136 33 H 9.533734 10.886756 11.449686 10.757077 9.386914 34 H 9.029240 10.313333 10.695181 9.864192 8.515811 35 H 11.281271 12.312876 12.231999 11.094008 9.943848 36 H 6.273094 7.347543 7.337874 6.240107 4.937734 37 H 2.890344 4.226973 5.280502 5.317280 4.326330 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320757 9.472082 9.581953 8.556686 7.267689 43 H 7.697583 8.948469 9.306029 8.489962 7.162832 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870231 4.171375 0.000000 34 H 12.084688 5.295378 3.910098 0.000000 35 H 13.443379 6.251063 7.399989 4.271275 0.000000 36 H 8.658026 6.852422 5.459297 4.524395 5.861415 37 H 6.615313 10.740417 7.238136 7.070892 10.189822 38 H 4.586826 12.546314 9.263074 8.942688 11.555618 39 H 2.679387 14.682672 11.601285 11.124881 13.278095 40 H 2.681492 13.369477 11.386024 10.378822 11.214967 41 H 4.603275 10.954257 8.964058 7.966161 9.085985 42 H 10.907156 4.600984 3.844305 4.544822 6.154138 43 H 10.682590 5.144554 2.779011 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629314 2.217139 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561483 6.342207 4.964909 4.310447 0.000000 41 H 4.129159 4.812380 4.307354 4.963804 2.478299 42 H 2.691829 7.084791 8.496301 10.405261 8.891333 43 H 3.311821 6.029271 7.664557 9.771408 9.018794 41 42 43 41 H 0.000000 42 H 6.528821 0.000000 43 H 6.651349 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266373973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000038 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2857 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1968 1851. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000337 -0.000000077 -0.000000223 2 9 -0.000000676 0.000001018 0.000000272 3 9 0.000000264 0.000000077 0.000000187 4 8 -0.000000544 0.000000096 -0.000000233 5 1 -0.000000592 0.000000264 -0.000000133 6 7 -0.000000918 -0.000000079 -0.000000526 7 7 -0.000000419 -0.000000096 -0.000000249 8 7 -0.000000472 -0.000000151 -0.000000375 9 7 0.000000229 -0.000000105 0.000000047 10 7 0.000001368 -0.000000454 0.000000403 11 6 -0.000000666 -0.000000110 -0.000000348 12 6 -0.000000781 -0.000000149 -0.000000480 13 6 -0.000000255 -0.000000222 -0.000000280 14 6 -0.000000248 0.000000034 -0.000000120 15 6 -0.000000238 0.000000278 0.000000068 16 6 -0.000000452 0.000000547 0.000000121 17 6 -0.000000426 0.000000818 0.000000272 18 6 -0.000000181 0.000000800 0.000000405 19 6 0.000000032 0.000000560 0.000000324 20 6 0.000000054 0.000000285 0.000000192 21 6 -0.000000004 0.000000003 -0.000000020 22 6 -0.000000021 -0.000000107 -0.000000020 23 6 -0.000000123 -0.000000163 -0.000000165 24 6 0.000000218 -0.000000179 -0.000000016 25 6 0.000000425 -0.000000231 0.000000068 26 6 0.000000384 -0.000000305 0.000000024 27 6 0.000000614 -0.000000374 0.000000088 28 6 0.000000918 -0.000000347 0.000000262 29 6 0.000000986 -0.000000275 0.000000312 30 6 0.000000731 -0.000000218 0.000000223 31 6 0.000001157 -0.000000397 0.000000358 32 1 -0.000000697 -0.000000020 -0.000000352 33 1 -0.000000889 -0.000000195 -0.000000559 34 1 -0.000000684 0.000000563 -0.000000005 35 1 -0.000000136 0.000000992 0.000000531 36 1 0.000000217 -0.000000036 0.000000095 37 1 -0.000000222 -0.000000186 -0.000000231 38 1 0.000000152 -0.000000307 -0.000000103 39 1 0.000000582 -0.000000410 0.000000047 40 1 0.000001200 -0.000000266 0.000000436 41 1 0.000000774 -0.000000174 0.000000284 42 1 -0.000000036 -0.000000293 -0.000000192 43 1 -0.000000284 -0.000000410 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000436 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 0.000000014 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= -3.55D-11 DEPred=-2.63D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00340 0.00430 0.00571 0.00860 Eigenvalues --- 0.01233 0.01467 0.01483 0.01623 0.01734 Eigenvalues --- 0.01757 0.01772 0.01947 0.02009 0.02016 Eigenvalues --- 0.02019 0.02079 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02145 0.02159 0.02166 0.02233 Eigenvalues --- 0.02250 0.02321 0.02379 0.02426 0.02446 Eigenvalues --- 0.02502 0.03750 0.04643 0.04843 0.05492 Eigenvalues --- 0.05759 0.06379 0.06447 0.07258 0.07592 Eigenvalues --- 0.07808 0.08186 0.09455 0.12303 0.12926 Eigenvalues --- 0.15064 0.15344 0.15788 0.15946 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16023 0.16105 Eigenvalues --- 0.16223 0.17249 0.19111 0.19794 0.22040 Eigenvalues --- 0.22601 0.22815 0.23052 0.23451 0.23766 Eigenvalues --- 0.23992 0.24044 0.24357 0.24662 0.24914 Eigenvalues --- 0.25060 0.25108 0.25321 0.25721 0.25844 Eigenvalues --- 0.26595 0.28006 0.31117 0.32977 0.33526 Eigenvalues --- 0.34413 0.34635 0.35022 0.35098 0.35286 Eigenvalues --- 0.35384 0.35401 0.35482 0.35564 0.35699 Eigenvalues --- 0.35911 0.35971 0.36189 0.36589 0.38759 Eigenvalues --- 0.38992 0.39841 0.40479 0.41291 0.41925 Eigenvalues --- 0.42483 0.42687 0.44125 0.44657 0.44946 Eigenvalues --- 0.45318 0.45880 0.46084 0.46109 0.47919 Eigenvalues --- 0.48171 0.49572 0.50456 0.50606 0.50961 Eigenvalues --- 0.52294 0.52960 0.53505 0.54617 0.55168 Eigenvalues --- 0.58666 0.64650 1.25634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.28616778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.61380825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00001 0.00001 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 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D27 -3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12816 -0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 0.00000 0.00000 -3.06269 D34 1.11078 0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06669 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12684 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01291 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13035 0.00000 0.00000 -0.00001 -0.00001 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00001 -0.00001 0.00224 D79 -3.09382 -0.00000 0.00000 -0.00007 -0.00007 -3.09388 D80 0.04795 -0.00000 0.00000 -0.00007 -0.00007 0.04789 D81 0.05725 -0.00000 0.00000 -0.00007 -0.00007 0.05718 D82 -3.08417 -0.00000 0.00000 -0.00007 -0.00007 -3.08423 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00637 -0.00000 0.00000 -0.00001 -0.00001 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.860701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178046 5.330328 7.730190 2 9 0 -0.352886 7.443747 1.380234 3 9 0 2.909347 10.176699 4.807711 4 8 0 2.680721 5.922013 5.015106 5 1 0 1.731782 5.729102 4.975721 6 7 0 5.249967 6.054650 1.654327 7 7 0 4.961446 8.133736 2.521379 8 7 0 4.759886 7.181867 3.477078 9 7 0 1.859519 7.716620 8.755530 10 7 0 -0.060423 9.160756 15.994489 11 6 0 5.251101 7.404967 1.454614 12 6 0 4.933688 5.954639 2.936064 13 6 0 4.386121 7.547841 4.828832 14 6 0 2.869999 7.325268 5.116770 15 6 0 1.982089 8.111179 4.083441 16 6 0 1.173057 7.414080 3.175820 17 6 0 0.426724 8.133041 2.249152 18 6 0 0.412347 9.532046 2.231668 19 6 0 1.241745 10.210043 3.109649 20 6 0 2.015699 9.506577 3.993983 21 6 0 2.515131 7.838555 6.464244 22 6 0 2.177207 7.115188 7.594544 23 6 0 1.755420 5.489080 9.366638 24 6 0 1.630075 6.836782 9.746099 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078453 6.424705 12.165522 27 6 0 0.736565 6.894724 13.426841 28 6 0 0.579616 8.274767 13.639078 29 6 0 0.769886 9.174100 12.575573 30 6 0 1.111215 8.693869 11.318851 31 6 0 0.226515 8.763802 14.938802 32 1 0 5.477151 7.862373 0.501128 33 1 0 4.820141 5.044645 3.505977 34 1 0 1.146720 6.332537 3.137036 35 1 0 -0.286031 10.036835 1.565670 36 1 0 2.515927 8.915211 6.590328 37 1 0 1.611060 4.610614 9.979316 38 1 0 1.198602 5.356429 12.026101 39 1 0 0.591917 6.201114 14.247263 40 1 0 0.649153 10.238957 12.739780 41 1 0 1.258430 9.382222 10.495509 42 1 0 4.637840 8.596680 4.964916 43 1 0 4.954807 6.938740 5.535062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155005 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495929 4.603912 0.969150 0.000000 6 N 6.846710 5.778986 5.693296 4.232429 4.849254 7 N 6.537439 5.479089 3.689460 4.038824 4.715590 8 N 5.308771 5.532249 3.763522 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379849 14.717680 11.618764 11.770733 11.679105 11 C 7.289077 5.604614 4.940604 4.634987 5.252839 12 C 5.564797 5.708408 5.042500 3.065835 3.803061 13 C 4.267415 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091697 4.871664 19 C 6.785107 3.631270 2.380214 4.908016 4.878646 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488129 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097479 4.931830 4.898347 25 C 4.010745 9.850067 7.099972 6.395080 6.338277 26 C 4.698824 10.927472 8.459729 7.344958 7.252858 27 C 6.080875 12.108224 9.475323 8.688106 8.588979 28 C 6.792618 12.322314 9.329417 9.182754 9.102837 29 C 6.343125 11.383776 8.119248 8.449143 8.399464 30 C 5.032895 10.123365 6.915708 7.062842 7.029242 31 C 8.219568 13.634992 10.575106 10.610307 10.523222 32 H 8.339945 5.910787 5.522352 5.653408 6.212940 33 H 4.990616 6.085612 5.628821 2.761225 3.488064 34 H 4.813015 2.563194 4.547042 2.459438 2.021681 35 H 8.137825 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428586 9.264337 7.707941 5.244742 5.128504 38 H 4.406228 10.958946 8.846852 7.188227 7.080326 39 H 6.763602 12.961374 10.501471 9.469620 9.353265 40 H 7.178311 11.741234 8.248035 9.079309 9.043865 41 H 4.991045 9.457393 5.975598 6.635569 6.636069 42 H 4.936231 6.251923 2.347096 3.314615 4.082682 43 H 3.887926 6.759381 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042659 6.975713 6.046499 0.000000 10 N 15.604114 14.415221 13.558648 7.627203 0.000000 11 C 1.365007 1.324007 2.093185 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389445 3.429843 2.506158 3.796683 11.414077 15 C 4.561681 3.364091 2.991229 4.690322 12.130397 16 C 4.558968 3.911277 3.606942 5.629913 12.995792 17 C 5.285565 4.542885 4.603132 6.675272 13.792309 18 C 5.985664 4.767966 5.096614 6.924655 13.775942 19 C 5.954083 4.300381 4.656411 6.202803 12.992911 20 C 5.277337 3.568007 3.633460 5.089270 12.183678 21 C 5.813514 4.649491 3.793854 2.386354 9.960284 22 C 6.771467 5.875919 4.860885 1.345561 8.930309 23 C 8.485957 8.008144 6.824900 2.312190 7.791463 24 C 8.898995 8.060812 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314756 10.536029 9.466536 3.729230 4.841900 27 C 12.636004 11.760691 10.736263 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209656 10.942501 10.132705 4.231345 3.518320 30 C 10.839639 9.619435 8.780225 2.843517 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245287 2.138267 6.592613 14.025876 34 H 4.371760 4.263272 3.727193 5.830201 13.220064 35 H 6.820039 5.663142 6.104556 7.853717 14.457151 36 H 6.326285 4.811196 4.210957 2.560389 9.753774 37 H 9.199583 8.902713 7.668478 3.347635 7.725280 38 H 11.156825 10.593024 9.439320 4.087046 5.639694 39 H 13.427617 12.661917 11.590113 5.836326 3.498260 40 H 12.710751 11.289089 10.584969 4.868410 3.501306 41 H 10.255321 8.880191 8.146173 2.482552 5.659257 42 H 4.218603 2.507969 2.056757 4.781457 12.001805 43 H 3.991095 3.241966 2.081443 4.534018 11.810567 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486251 2.533909 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253927 3.831328 2.579210 1.572835 0.000000 16 C 4.426407 4.041015 3.615816 2.579687 1.401519 17 C 4.943277 5.052723 4.761725 3.852962 2.405047 18 C 5.342454 5.808316 5.145212 4.385628 2.812830 19 C 5.165513 5.636403 4.464303 3.873199 2.429323 20 C 4.618765 4.717003 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454930 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859488 7.188213 5.634782 4.761854 5.902453 24 C 9.065505 7.620276 5.681629 4.817335 5.814955 25 C 10.430714 9.046887 7.002409 6.188812 7.092513 26 C 11.536701 10.013326 8.125831 7.328408 8.305468 27 C 12.805295 11.338253 9.363310 8.590354 9.504221 28 C 13.078244 11.785391 9.624881 8.875648 9.659394 29 C 12.119688 10.982819 8.702521 7.966329 8.643816 30 C 10.775115 9.611753 7.359262 6.590311 7.310890 31 C 14.453934 13.195248 10.999653 10.272765 11.015753 32 H 1.081413 3.140655 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405723 4.218013 34 H 4.563616 3.811080 3.851345 2.806163 2.181076 35 H 6.131793 6.766666 6.218707 5.470231 3.897652 36 H 6.011453 5.288118 2.910359 2.196511 2.686249 37 H 9.681366 7.902763 6.546431 5.709521 6.866802 38 H 11.505459 9.845683 8.170877 7.376228 8.443243 39 H 13.667813 12.118372 10.242875 9.477303 10.434760 40 H 12.512570 11.524993 9.153695 8.457661 9.013122 41 H 10.079124 9.077503 6.727454 5.979887 6.576766 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779153 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541230 5.716067 6.141365 5.528788 4.325374 23 C 6.509301 7.708084 8.310067 7.855015 6.713676 24 C 6.611407 7.702762 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176497 8.493998 7.468916 26 C 9.044477 10.083529 10.429800 9.816531 8.783531 27 C 10.273445 11.250340 11.506193 10.848548 9.871006 28 C 10.515356 11.391833 11.477705 10.726256 9.828913 29 C 9.571602 10.384437 10.356270 9.534125 8.677919 30 C 8.243218 9.112765 9.152478 8.349061 7.425111 31 C 11.877938 12.706893 12.731691 11.960399 11.114942 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361703 5.515424 6.417887 6.296295 5.292625 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880816 4.878877 3.926226 2.709418 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086366 10.192845 10.676370 10.151972 9.077791 39 H 11.152840 12.153776 12.470039 11.854966 10.866599 40 H 9.986177 10.702225 10.534525 9.648389 8.882161 41 H 7.580153 8.381801 8.308392 7.432126 6.546660 42 H 4.074816 5.032278 5.118627 4.192662 2.940450 43 H 4.482589 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560667 1.475879 0.000000 26 C 6.047115 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494452 5.570487 4.984768 3.769470 2.428635 30 C 5.125403 4.183185 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065849 11.412088 33 H 4.676575 5.290428 6.628528 7.233768 8.680764 34 H 3.900122 4.641532 6.315843 6.645871 8.019264 35 H 6.055986 7.137989 9.257683 8.990618 10.031716 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231248 4.867196 2.720365 2.752458 2.169678 39 H 8.182625 6.899808 5.067665 4.662867 3.411186 40 H 6.973246 6.210180 5.929861 4.636716 3.411771 41 H 4.495921 3.794627 4.083859 2.679366 2.152533 42 H 2.707144 3.894159 6.110701 5.916384 7.111124 43 H 2.761352 3.462320 5.197938 5.366290 6.681130 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548846 13.801578 14.027175 13.025789 11.695124 33 H 9.533757 10.886778 11.449693 10.757069 9.386904 34 H 9.029215 10.313310 10.695174 9.864201 8.515823 35 H 11.281231 12.312837 12.231983 11.094018 9.943863 36 H 6.273097 7.347544 7.337871 6.240100 4.937727 37 H 2.890345 4.226976 5.280507 5.317286 4.326335 38 H 1.084015 2.131174 3.391391 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320784 9.472105 9.581956 8.556669 7.267670 43 H 7.697620 8.948501 9.306037 8.489946 7.162813 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084680 5.295380 3.910090 0.000000 35 H 13.443362 6.251064 7.399982 4.271275 0.000000 36 H 8.658022 6.852420 5.459295 4.524396 5.861416 37 H 6.615318 10.740421 7.238142 7.070886 10.189812 38 H 4.586826 12.546343 9.263113 8.942648 11.555559 39 H 2.679387 14.682694 11.601316 11.124847 13.278040 40 H 2.681492 13.369455 11.386007 10.378843 11.214997 41 H 4.603275 10.954232 8.964035 7.966190 9.086028 42 H 10.907159 4.600984 3.844306 4.544822 6.154139 43 H 10.682599 5.144554 2.779014 4.540874 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629321 2.217135 0.000000 39 H 8.348460 4.667302 2.452574 0.000000 40 H 6.561472 6.342214 4.964908 4.310447 0.000000 41 H 4.129145 4.812385 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496347 10.405296 8.891300 43 H 3.311821 6.029279 7.664617 9.771455 9.018761 41 42 43 41 H 0.000000 42 H 6.528779 0.000000 43 H 6.651304 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268192964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000062 -0.000035 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3211 1095. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 -0.000000343 -0.000000096 -0.000000229 2 9 -0.000000659 0.000001044 0.000000298 3 9 0.000000315 0.000000072 0.000000190 4 8 -0.000000575 0.000000075 -0.000000206 5 1 -0.000000548 0.000000285 -0.000000124 6 7 -0.000000882 -0.000000099 -0.000000468 7 7 -0.000000390 -0.000000171 -0.000000303 8 7 -0.000000502 -0.000000183 -0.000000280 9 7 0.000000265 -0.000000148 0.000000009 10 7 0.000001354 -0.000000439 0.000000444 11 6 -0.000000684 0.000000008 -0.000000449 12 6 -0.000000783 -0.000000164 -0.000000501 13 6 -0.000000262 -0.000000258 -0.000000249 14 6 -0.000000199 0.000000025 -0.000000077 15 6 -0.000000222 0.000000364 0.000000107 16 6 -0.000000510 0.000000589 0.000000046 17 6 -0.000000462 0.000000705 0.000000209 18 6 -0.000000131 0.000000821 0.000000390 19 6 0.000000141 0.000000513 0.000000439 20 6 -0.000000111 0.000000320 0.000000128 21 6 -0.000000023 -0.000000062 -0.000000033 22 6 -0.000000025 0.000000014 -0.000000071 23 6 -0.000000118 -0.000000148 -0.000000131 24 6 0.000000134 -0.000000180 0.000000003 25 6 0.000000442 -0.000000238 0.000000109 26 6 0.000000390 -0.000000308 -0.000000004 27 6 0.000000634 -0.000000311 0.000000134 28 6 0.000000912 -0.000000339 0.000000258 29 6 0.000000942 -0.000000290 0.000000335 30 6 0.000000727 -0.000000226 0.000000242 31 6 0.000001187 -0.000000438 0.000000264 32 1 -0.000000690 -0.000000019 -0.000000372 33 1 -0.000000896 -0.000000160 -0.000000551 34 1 -0.000000682 0.000000569 0.000000011 35 1 -0.000000177 0.000000987 0.000000517 36 1 0.000000239 -0.000000040 0.000000068 37 1 -0.000000217 -0.000000202 -0.000000213 38 1 0.000000181 -0.000000310 -0.000000107 39 1 0.000000593 -0.000000404 0.000000042 40 1 0.000001189 -0.000000290 0.000000428 41 1 0.000000757 -0.000000174 0.000000270 42 1 -0.000000019 -0.000000296 -0.000000186 43 1 -0.000000292 -0.000000398 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 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= 4.55D-11 DEPred=-6.86D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00333 0.00431 0.00581 0.00855 Eigenvalues --- 0.01232 0.01467 0.01483 0.01623 0.01734 Eigenvalues --- 0.01757 0.01773 0.01947 0.02010 0.02016 Eigenvalues --- 0.02019 0.02076 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02147 0.02159 0.02166 0.02236 Eigenvalues --- 0.02259 0.02321 0.02381 0.02427 0.02446 Eigenvalues --- 0.02503 0.03758 0.04638 0.04845 0.05491 Eigenvalues --- 0.05760 0.06347 0.06446 0.07241 0.07583 Eigenvalues --- 0.07806 0.08186 0.09456 0.12284 0.12919 Eigenvalues --- 0.15087 0.15311 0.15791 0.15946 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16024 0.16104 Eigenvalues --- 0.16221 0.17269 0.19128 0.19748 0.22040 Eigenvalues --- 0.22601 0.22822 0.23053 0.23436 0.23767 Eigenvalues --- 0.23995 0.24049 0.24372 0.24664 0.24916 Eigenvalues --- 0.25062 0.25104 0.25328 0.25735 0.25859 Eigenvalues --- 0.26588 0.27995 0.31116 0.32993 0.33523 Eigenvalues --- 0.34412 0.34631 0.35022 0.35100 0.35285 Eigenvalues --- 0.35384 0.35401 0.35481 0.35565 0.35701 Eigenvalues --- 0.35911 0.35972 0.36179 0.36581 0.38752 Eigenvalues --- 0.38994 0.39832 0.40484 0.41285 0.41927 Eigenvalues --- 0.42481 0.42735 0.44115 0.44676 0.44945 Eigenvalues --- 0.45328 0.45884 0.46085 0.46110 0.47930 Eigenvalues --- 0.48168 0.49555 0.50457 0.50606 0.50951 Eigenvalues --- 0.52294 0.52968 0.53516 0.54591 0.55184 Eigenvalues --- 0.58662 0.64650 1.25634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.23741888D-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: 0.45066 0.54934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 -0.00000 0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 -0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 -0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 -0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 -0.00000 0.00000 2.57727 R10 2.50201 -0.00000 -0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 -0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R14 2.54095 0.00000 -0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 -0.00000 0.00000 0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 -0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 -0.00000 0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 -0.00000 0.00000 -0.00000 2.04223 R35 2.78901 0.00000 -0.00000 0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 -0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 -0.00000 0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 0.00000 2.62289 R45 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 -0.00000 0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 -0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 -0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 -0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 -0.00000 0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 -0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 -0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 -0.00000 0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 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0.06177 D59 -3.13913 0.00000 0.00000 -0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 0.00000 -0.00000 0.00000 -0.00000 0.05606 D62 -3.13777 0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 -0.00000 0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 -0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 -0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 -0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 -0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 -0.00000 0.00000 -0.03341 D71 0.06670 0.00000 -0.00000 0.00000 -0.00000 0.06670 D72 -3.12684 0.00000 -0.00000 0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01291 0.00000 -0.00000 0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 -0.00000 0.00000 0.00476 D76 3.13736 0.00000 -0.00000 -0.00000 -0.00000 3.13736 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.262036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178034 5.330328 7.730187 2 9 0 -0.352883 7.443766 1.380228 3 9 0 2.909359 10.176698 4.807713 4 8 0 2.680711 5.922014 5.015104 5 1 0 1.731771 5.729107 4.975718 6 7 0 5.249966 6.054639 1.654331 7 7 0 4.961448 8.133726 2.521382 8 7 0 4.759885 7.181858 3.477080 9 7 0 1.859516 7.716621 8.755529 10 7 0 -0.060419 9.160752 15.994491 11 6 0 5.251103 7.404956 1.454617 12 6 0 4.933685 5.954629 2.936067 13 6 0 4.386119 7.547833 4.828834 14 6 0 2.869996 7.325267 5.116769 15 6 0 1.982091 8.111184 4.083439 16 6 0 1.173056 7.414090 3.175817 17 6 0 0.426729 8.133055 2.249149 18 6 0 0.412359 9.532060 2.231666 19 6 0 1.241760 10.210052 3.109649 20 6 0 2.015708 9.506582 3.993984 21 6 0 2.515128 7.838555 6.464243 22 6 0 2.177200 7.115189 7.594542 23 6 0 1.755410 5.489081 9.366636 24 6 0 1.630071 6.836783 9.746097 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078494 6.424708 12.165532 27 6 0 0.736608 6.894725 13.426851 28 6 0 0.579618 8.274765 13.639079 29 6 0 0.769846 9.174096 12.575565 30 6 0 1.111174 8.693866 11.318842 31 6 0 0.226518 8.763799 14.938804 32 1 0 5.477156 7.862362 0.501131 33 1 0 4.820135 5.044636 3.505980 34 1 0 1.146714 6.332546 3.137032 35 1 0 -0.286015 10.036853 1.565667 36 1 0 2.515929 8.915211 6.590327 37 1 0 1.611044 4.610615 9.979313 38 1 0 1.198678 5.356434 12.026117 39 1 0 0.591993 6.201118 14.247280 40 1 0 0.649081 10.238951 12.739765 41 1 0 1.258357 9.382218 10.495493 42 1 0 4.637843 8.596670 4.964919 43 1 0 4.954801 6.938728 5.535065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155008 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778991 5.693297 4.232430 4.849256 7 N 6.537438 5.479087 3.689460 4.038823 4.715589 8 N 5.308770 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704818 4.768585 4.229155 4.272412 10 N 9.379848 14.717685 11.618767 11.770733 11.679105 11 C 7.289075 5.604614 4.940604 4.634987 5.252839 12 C 5.564796 5.708412 5.042501 3.065836 3.803063 13 C 4.267414 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108261 2.356589 3.648264 2.807542 2.528037 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141841 2.381494 3.645076 5.091698 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697985 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488133 6.639965 4.469836 4.397537 24 C 2.575571 8.619066 6.097479 4.931830 4.898348 25 C 4.010745 9.850072 7.099973 6.395080 6.338278 26 C 4.698823 10.927492 8.459728 7.344958 7.252865 27 C 6.080874 12.108243 9.475323 8.688106 8.588985 28 C 6.792617 12.322319 9.329420 9.182754 9.102838 29 C 6.343125 11.383766 8.119252 8.449143 8.399460 30 C 5.032894 10.123352 6.915712 7.062841 7.029236 31 C 8.219568 13.634997 10.575109 10.610307 10.523223 32 H 8.339943 5.910786 5.522353 5.653407 6.212939 33 H 4.990616 6.085619 5.628822 2.761228 3.488068 34 H 4.813017 2.563194 4.547042 2.459439 2.021681 35 H 8.137826 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264341 7.707941 5.244743 5.128505 38 H 4.406226 10.958980 8.846848 7.188226 7.080339 39 H 6.763601 12.961404 10.501470 9.469621 9.353275 40 H 7.178311 11.741212 8.248042 9.079309 9.043856 41 H 4.991045 9.457365 5.975605 6.635568 6.636057 42 H 4.936229 6.251923 2.347096 3.314615 4.082682 43 H 3.887924 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604113 14.415221 13.558648 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343735 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690323 12.130400 16 C 4.558972 3.911276 3.606942 5.629914 12.995795 17 C 5.285569 4.542883 4.603133 6.675274 13.792313 18 C 5.985668 4.767964 5.096615 6.924657 13.775948 19 C 5.954086 4.300380 4.656412 6.202805 12.992916 20 C 5.277339 3.568007 3.633461 5.089270 12.183681 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485955 8.008142 6.824898 2.312190 7.791462 24 C 8.898994 8.060810 7.015368 1.344613 6.877573 25 C 10.322793 9.370665 8.380606 2.445976 5.401906 26 C 11.314746 10.536020 9.466526 3.729229 4.841900 27 C 12.635995 11.760683 10.736253 4.874185 3.516093 28 C 13.052789 11.950880 11.042432 5.079244 2.596649 29 C 12.209662 10.942509 10.132712 4.231346 3.518320 30 C 10.839645 9.619443 8.780233 2.843519 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592612 14.025874 34 H 4.371764 4.263270 3.727193 5.830202 13.220067 35 H 6.820043 5.663140 6.104557 7.853719 14.457158 36 H 6.326286 4.811195 4.210957 2.560390 9.753777 37 H 9.199581 8.902711 7.668476 3.347635 7.725277 38 H 11.156808 10.593006 9.439300 4.087044 5.639695 39 H 13.427604 12.661904 11.590099 5.836325 3.498260 40 H 12.710762 11.289103 10.584983 4.868412 3.501306 41 H 10.255334 8.880207 8.146189 2.482555 5.659257 42 H 4.218603 2.507970 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534016 11.810564 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943277 5.052727 4.761725 3.852962 2.405047 18 C 5.342454 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618765 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535928 3.565900 2.581367 3.654848 23 C 8.859486 7.188211 5.634779 4.761853 5.902454 24 C 9.065503 7.620274 5.681626 4.817335 5.814956 25 C 10.430713 9.046886 7.002407 6.188812 7.092514 26 C 11.536691 10.013316 8.125819 7.328406 8.305474 27 C 12.805287 11.338244 9.363300 8.590353 9.504227 28 C 13.078244 11.785389 9.624879 8.875649 9.659396 29 C 12.119695 10.982825 8.702529 7.966331 8.643814 30 C 10.775122 9.611760 7.359271 6.590313 7.310887 31 C 14.453934 13.195247 10.999652 10.272765 11.015756 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218017 34 H 4.563616 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196510 2.686248 37 H 9.681364 7.902761 6.546429 5.709521 6.866803 38 H 11.505442 9.845665 8.170856 7.376225 8.443252 39 H 13.667800 12.118358 10.242860 9.477301 10.434768 40 H 12.512582 11.525005 9.153710 8.457664 9.013117 41 H 10.079138 9.077517 6.727473 5.979891 6.576758 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541231 5.716068 6.141366 5.528788 4.325374 23 C 6.509303 7.708087 8.310070 7.855017 6.713677 24 C 6.611409 7.702765 8.075520 7.454675 6.353216 25 C 7.920351 8.923432 9.176501 8.494002 7.468918 26 C 9.044489 10.083546 10.429816 9.816542 8.783537 27 C 10.273457 11.250356 11.506209 10.848559 9.871012 28 C 10.515359 11.391838 11.477710 10.726260 9.828916 29 C 9.571597 10.384429 10.356263 9.534122 8.677918 30 C 8.243210 9.112756 9.152469 8.349056 7.425109 31 C 11.877942 12.706898 12.731697 11.960404 11.114945 32 H 5.087255 5.351229 5.606675 5.500418 5.185084 33 H 4.361708 5.515430 6.417892 6.296299 5.292629 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371490 8.577041 9.256538 8.870308 7.743282 38 H 9.086386 10.192871 10.676395 10.151988 9.077798 39 H 11.152857 12.153800 12.470061 11.854981 10.866607 40 H 9.986165 10.702209 10.534509 9.648380 8.882158 41 H 7.580136 8.381778 8.308370 7.432112 6.546654 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011633 4.415783 3.788084 2.428560 28 C 7.444109 6.358720 5.234147 4.280952 2.805258 29 C 6.494454 5.570488 4.984767 3.769470 2.428635 30 C 5.125406 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859036 9.903586 10.065847 11.412087 33 H 4.676576 5.290428 6.628526 7.233766 8.680762 34 H 3.900122 4.641533 6.315845 6.645873 8.019267 35 H 6.055986 7.137989 9.257686 8.990622 10.031721 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231244 4.867194 2.720365 2.752457 2.169678 39 H 8.182623 6.899807 5.067665 4.662866 3.411186 40 H 6.973250 6.210182 5.929859 4.636716 3.411771 41 H 4.495926 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894158 6.110699 5.916381 7.111122 43 H 2.761352 3.462319 5.197934 5.366286 6.681126 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548837 13.801570 14.027175 13.025796 11.695131 33 H 9.533746 10.886767 11.449691 10.757075 9.386911 34 H 9.029227 10.313321 10.695176 9.864194 8.515815 35 H 11.281250 12.312855 12.231989 11.094010 9.943851 36 H 6.273096 7.347544 7.337872 6.240104 4.937731 37 H 2.890345 4.226975 5.280504 5.317283 4.326332 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320770 9.472093 9.581955 8.556679 7.267681 43 H 7.697601 8.948485 9.306034 8.489957 7.162825 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870235 4.171375 0.000000 34 H 12.084683 5.295379 3.910097 0.000000 35 H 13.443368 6.251063 7.399987 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615315 10.740419 7.238141 7.070888 10.189815 38 H 4.586826 12.546328 9.263093 8.942668 11.555589 39 H 2.679387 14.682682 11.601300 11.124864 13.278067 40 H 2.681492 13.369467 11.386017 10.378830 11.214978 41 H 4.603275 10.954246 8.964049 7.966173 9.086002 42 H 10.907158 4.600984 3.844305 4.544822 6.154139 43 H 10.682596 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629317 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561478 6.342210 4.964908 4.310447 0.000000 41 H 4.129153 4.812382 4.307354 4.963803 2.478299 42 H 2.691828 7.084793 8.496323 10.405278 8.891319 43 H 3.311821 6.029276 7.664586 9.771431 9.018781 41 42 43 41 H 0.000000 42 H 6.528803 0.000000 43 H 6.651330 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267344535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3426 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1747. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000345 -0.000000084 -0.000000209 2 9 -0.000000677 0.000001020 0.000000274 3 9 0.000000285 0.000000083 0.000000190 4 8 -0.000000541 0.000000088 -0.000000220 5 1 -0.000000591 0.000000268 -0.000000131 6 7 -0.000000909 -0.000000068 -0.000000519 7 7 -0.000000402 -0.000000121 -0.000000273 8 7 -0.000000483 -0.000000156 -0.000000337 9 7 0.000000236 -0.000000118 0.000000054 10 7 0.000001367 -0.000000455 0.000000402 11 6 -0.000000672 -0.000000087 -0.000000377 12 6 -0.000000778 -0.000000156 -0.000000490 13 6 -0.000000262 -0.000000229 -0.000000262 14 6 -0.000000260 0.000000051 -0.000000129 15 6 -0.000000227 0.000000278 0.000000077 16 6 -0.000000452 0.000000560 0.000000117 17 6 -0.000000433 0.000000820 0.000000258 18 6 -0.000000167 0.000000797 0.000000398 19 6 0.000000040 0.000000553 0.000000333 20 6 0.000000007 0.000000279 0.000000186 21 6 0.000000001 -0.000000029 -0.000000029 22 6 -0.000000017 -0.000000075 -0.000000034 23 6 -0.000000119 -0.000000155 -0.000000160 24 6 0.000000186 -0.000000185 -0.000000011 25 6 0.000000434 -0.000000233 0.000000076 26 6 0.000000386 -0.000000301 0.000000000 27 6 0.000000622 -0.000000376 0.000000094 28 6 0.000000918 -0.000000353 0.000000254 29 6 0.000000976 -0.000000265 0.000000302 30 6 0.000000737 -0.000000234 0.000000217 31 6 0.000001154 -0.000000390 0.000000376 32 1 -0.000000695 -0.000000021 -0.000000355 33 1 -0.000000892 -0.000000190 -0.000000552 34 1 -0.000000685 0.000000565 -0.000000005 35 1 -0.000000141 0.000000988 0.000000532 36 1 0.000000221 -0.000000031 0.000000090 37 1 -0.000000219 -0.000000183 -0.000000231 38 1 0.000000159 -0.000000307 -0.000000104 39 1 0.000000581 -0.000000409 0.000000051 40 1 0.000001196 -0.000000266 0.000000438 41 1 0.000000769 -0.000000172 0.000000283 42 1 -0.000000031 -0.000000291 -0.000000191 43 1 -0.000000280 -0.000000410 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 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= 1.27D-11 DEPred=-7.26D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00340 0.00432 0.00564 0.00858 Eigenvalues --- 0.01235 0.01467 0.01483 0.01623 0.01734 Eigenvalues --- 0.01758 0.01773 0.01947 0.02010 0.02016 Eigenvalues --- 0.02019 0.02079 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02144 0.02160 0.02166 0.02234 Eigenvalues --- 0.02250 0.02321 0.02381 0.02426 0.02446 Eigenvalues --- 0.02503 0.03751 0.04644 0.04849 0.05491 Eigenvalues --- 0.05761 0.06377 0.06449 0.07249 0.07577 Eigenvalues --- 0.07817 0.08186 0.09459 0.12308 0.12924 Eigenvalues --- 0.15032 0.15355 0.15789 0.15944 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16024 0.16104 Eigenvalues --- 0.16226 0.17252 0.19120 0.19810 0.22041 Eigenvalues --- 0.22608 0.22813 0.23054 0.23414 0.23767 Eigenvalues --- 0.23993 0.24051 0.24360 0.24658 0.24914 Eigenvalues --- 0.25063 0.25106 0.25335 0.25729 0.25856 Eigenvalues --- 0.26590 0.28007 0.31120 0.32990 0.33534 Eigenvalues --- 0.34417 0.34632 0.35023 0.35095 0.35286 Eigenvalues --- 0.35384 0.35401 0.35480 0.35566 0.35701 Eigenvalues --- 0.35913 0.35972 0.36189 0.36577 0.38763 Eigenvalues --- 0.39002 0.39830 0.40459 0.41290 0.41928 Eigenvalues --- 0.42488 0.42668 0.44122 0.44682 0.44946 Eigenvalues --- 0.45324 0.45883 0.46086 0.46110 0.47914 Eigenvalues --- 0.48176 0.49567 0.50460 0.50606 0.50967 Eigenvalues --- 0.52302 0.52970 0.53493 0.54570 0.55196 Eigenvalues --- 0.58675 0.64669 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.26052959D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.47543800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 -0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 -0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 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2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 -0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 0.00000 0.00000 -0.00000 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-3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12817 0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 0.00000 0.00000 -3.06269 D34 1.11078 0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 -0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 -0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 -0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 -0.00000 -0.00000 1.00953 D45 0.12361 -0.00000 0.00000 -0.00000 -0.00000 0.12360 D46 -3.01612 -0.00000 0.00000 -0.00000 -0.00000 -3.01612 D47 -1.91166 -0.00000 0.00000 -0.00000 -0.00000 -1.91166 D48 1.23180 -0.00000 0.00000 -0.00000 -0.00000 1.23180 D49 2.26538 -0.00000 0.00000 -0.00000 -0.00000 2.26537 D50 -0.87435 -0.00000 0.00000 -0.00000 -0.00000 -0.87435 D51 -3.11089 -0.00000 0.00000 -0.00000 -0.00000 -3.11089 D52 -0.02493 -0.00000 0.00000 -0.00000 -0.00000 -0.02493 D53 -0.01961 -0.00000 0.00000 -0.00000 -0.00000 -0.01961 D54 3.06634 0.00000 0.00000 -0.00000 -0.00000 3.06634 D55 0.05218 0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D57 -3.03823 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D58 0.06177 0.00000 0.00000 0.00000 0.00000 0.06177 D59 -3.13913 0.00000 0.00000 -0.00000 -0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 0.00000 0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12684 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01291 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09385 -0.00000 0.00000 -0.00004 -0.00004 -3.09388 D80 0.04792 -0.00000 0.00000 -0.00004 -0.00004 0.04789 D81 0.05722 -0.00000 0.00000 -0.00004 -0.00004 0.05718 D82 -3.08420 -0.00000 0.00000 -0.00004 -0.00004 -3.08423 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 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=-2.070771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178047 5.330328 7.730190 2 9 0 -0.352887 7.443747 1.380235 3 9 0 2.909348 10.176699 4.807711 4 8 0 2.680722 5.922013 5.015106 5 1 0 1.731783 5.729102 4.975721 6 7 0 5.249968 6.054650 1.654327 7 7 0 4.961445 8.133737 2.521379 8 7 0 4.759887 7.181867 3.477077 9 7 0 1.859519 7.716620 8.755530 10 7 0 -0.060424 9.160756 15.994488 11 6 0 5.251100 7.404967 1.454613 12 6 0 4.933690 5.954639 2.936064 13 6 0 4.386121 7.547841 4.828832 14 6 0 2.870000 7.325268 5.116770 15 6 0 1.982090 8.111179 4.083441 16 6 0 1.173056 7.414080 3.175821 17 6 0 0.426724 8.133041 2.249154 18 6 0 0.412347 9.532046 2.231670 19 6 0 1.241745 10.210043 3.109650 20 6 0 2.015699 9.506577 3.993984 21 6 0 2.515132 7.838555 6.464244 22 6 0 2.177207 7.115188 7.594544 23 6 0 1.755420 5.489080 9.366638 24 6 0 1.630075 6.836782 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078452 6.424705 12.165522 27 6 0 0.736564 6.894724 13.426840 28 6 0 0.579616 8.274767 13.639077 29 6 0 0.769887 9.174100 12.575573 30 6 0 1.111215 8.693869 11.318851 31 6 0 0.226514 8.763802 14.938801 32 1 0 5.477150 7.862374 0.501127 33 1 0 4.820143 5.044645 3.505976 34 1 0 1.146719 6.332537 3.137037 35 1 0 -0.286032 10.036835 1.565672 36 1 0 2.515928 8.915211 6.590328 37 1 0 1.611060 4.610614 9.979316 38 1 0 1.198601 5.356429 12.026100 39 1 0 0.591915 6.201114 14.247262 40 1 0 0.649154 10.238957 12.739780 41 1 0 1.258431 9.382222 10.495509 42 1 0 4.637840 8.596679 4.964916 43 1 0 4.954808 6.938739 5.535062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155005 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818735 4.495929 4.603912 0.969150 0.000000 6 N 6.846711 5.778988 5.693296 4.232429 4.849255 7 N 6.537440 5.479089 3.689459 4.038824 4.715590 8 N 5.308772 5.532249 3.763521 2.876750 3.677754 9 N 2.616710 7.704815 4.768585 4.229155 4.272411 10 N 9.379849 14.717678 11.618764 11.770733 11.679104 11 C 7.289077 5.604615 4.940603 4.634987 5.252839 12 C 5.564798 5.708409 5.042500 3.065835 3.803062 13 C 4.267416 5.861899 3.015327 2.363557 3.221010 14 C 3.359844 4.935861 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528036 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141838 2.381494 3.645076 5.091697 4.871664 19 C 6.785106 3.631270 2.380214 4.908016 4.878646 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697986 22 C 1.790007 6.717660 4.204202 2.886293 2.996309 23 C 1.697580 8.488128 6.639965 4.469837 4.397535 24 C 2.575571 8.619061 6.097479 4.931830 4.898347 25 C 4.010745 9.850066 7.099972 6.395080 6.338277 26 C 4.698824 10.927470 8.459729 7.344958 7.252857 27 C 6.080875 12.108222 9.475323 8.688106 8.588978 28 C 6.792618 12.322312 9.329417 9.182754 9.102837 29 C 6.343125 11.383775 8.119248 8.449143 8.399464 30 C 5.032895 10.123363 6.915708 7.062842 7.029242 31 C 8.219568 13.634991 10.575106 10.610307 10.523222 32 H 8.339945 5.910788 5.522352 5.653408 6.212940 33 H 4.990618 6.085615 5.628821 2.761226 3.488065 34 H 4.813015 2.563194 4.547042 2.459438 2.021681 35 H 8.137824 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428586 9.264336 7.707941 5.244743 5.128504 38 H 4.406228 10.958944 8.846852 7.188227 7.080326 39 H 6.763602 12.961372 10.501471 9.469621 9.353265 40 H 7.178311 11.741233 8.248035 9.079309 9.043865 41 H 4.991045 9.457392 5.975598 6.635569 6.636069 42 H 4.936231 6.251924 2.347096 3.314615 4.082682 43 H 3.887927 6.759382 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042660 6.975713 6.046499 0.000000 10 N 15.604115 14.415221 13.558649 7.627203 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813317 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389445 3.429842 2.506158 3.796683 11.414077 15 C 4.561681 3.364091 2.991229 4.690321 12.130396 16 C 4.558970 3.911277 3.606942 5.629912 12.995791 17 C 5.285567 4.542885 4.603133 6.675271 13.792307 18 C 5.985665 4.767966 5.096615 6.924654 13.775941 19 C 5.954084 4.300381 4.656412 6.202802 12.992909 20 C 5.277338 3.568007 3.633460 5.089269 12.183677 21 C 5.813514 4.649491 3.793854 2.386355 9.960284 22 C 6.771468 5.875919 4.860885 1.345561 8.930309 23 C 8.485958 8.008144 6.824901 2.312190 7.791463 24 C 8.898996 8.060812 7.015371 1.344613 6.877573 25 C 10.322796 9.370666 8.380609 2.445976 5.401906 26 C 11.314757 10.536030 9.466537 3.729230 4.841900 27 C 12.636005 11.760691 10.736264 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209657 10.942501 10.132705 4.231345 3.518320 30 C 10.839639 9.619435 8.780226 2.843517 4.842758 31 C 14.458626 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245287 2.138267 6.592614 14.025877 34 H 4.371762 4.263272 3.727193 5.830200 13.220063 35 H 6.820041 5.663142 6.104556 7.853715 14.457149 36 H 6.326285 4.811195 4.210956 2.560389 9.753775 37 H 9.199584 8.902713 7.668479 3.347635 7.725280 38 H 11.156826 10.593024 9.439321 4.087046 5.639694 39 H 13.427618 12.661918 11.590114 5.836326 3.498260 40 H 12.710751 11.289089 10.584970 4.868410 3.501306 41 H 10.255321 8.880190 8.146173 2.482552 5.659257 42 H 4.218603 2.507969 2.056757 4.781457 12.001806 43 H 3.991095 3.241967 2.081443 4.534019 11.810568 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253928 3.831329 2.579210 1.572835 0.000000 16 C 4.426407 4.041017 3.615816 2.579687 1.401519 17 C 4.943278 5.052724 4.761725 3.852962 2.405047 18 C 5.342454 5.808318 5.145212 4.385628 2.812830 19 C 5.165513 5.636404 4.464304 3.873199 2.429323 20 C 4.618765 4.717004 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565902 2.581368 3.654847 23 C 8.859488 7.188214 5.634782 4.761854 5.902453 24 C 9.065505 7.620277 5.681629 4.817335 5.814954 25 C 10.430715 9.046888 7.002409 6.188812 7.092512 26 C 11.536701 10.013327 8.125832 7.328408 8.305467 27 C 12.805296 11.338255 9.363311 8.590354 9.504221 28 C 13.078245 11.785392 9.624881 8.875648 9.659393 29 C 12.119688 10.982819 8.702521 7.966329 8.643815 30 C 10.775115 9.611754 7.359262 6.590311 7.310890 31 C 14.453934 13.195249 10.999654 10.272765 11.015753 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405724 4.218014 34 H 4.563617 3.811081 3.851345 2.806163 2.181076 35 H 6.131794 6.766668 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681367 7.902764 6.546431 5.709521 6.866801 38 H 11.505459 9.845685 8.170878 7.376229 8.443242 39 H 13.667814 12.118373 10.242876 9.477304 10.434759 40 H 12.512570 11.524994 9.153695 8.457661 9.013122 41 H 10.079124 9.077503 6.727454 5.979887 6.576766 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779153 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713295 5.020388 4.301019 3.022236 22 C 4.541230 5.716066 6.141364 5.528787 4.325374 23 C 6.509300 7.708083 8.310065 7.855014 6.713675 24 C 6.611406 7.702761 8.075515 7.454672 6.353214 25 C 7.920348 8.923427 9.176495 8.493997 7.468916 26 C 9.044476 10.083527 10.429798 9.816530 8.783530 27 C 10.273444 11.250338 11.506191 10.848546 9.871005 28 C 10.515355 11.391832 11.477704 10.726255 9.828912 29 C 9.571601 10.384436 10.356268 9.534124 8.677918 30 C 8.243217 9.112764 9.152476 8.349060 7.425110 31 C 11.877937 12.706892 12.731690 11.960398 11.114941 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361704 5.515426 6.417888 6.296296 5.292626 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926226 2.709418 37 H 7.371487 8.577037 9.256535 8.870305 7.743280 38 H 9.086365 10.192843 10.676368 10.151971 9.077790 39 H 11.152839 12.153775 12.470037 11.854965 10.866598 40 H 9.986176 10.702224 10.534523 9.648388 8.882160 41 H 7.580152 8.381800 8.308390 7.432125 6.546659 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560667 1.475879 0.000000 26 C 6.047115 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494452 5.570487 4.984768 3.769470 2.428635 30 C 5.125403 4.183185 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903589 10.065849 11.412089 33 H 4.676575 5.290429 6.628529 7.233769 8.680765 34 H 3.900122 4.641531 6.315842 6.645870 8.019263 35 H 6.055985 7.137987 9.257682 8.990616 10.031714 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231248 4.867196 2.720365 2.752458 2.169678 39 H 8.182625 6.899808 5.067665 4.662867 3.411186 40 H 6.973246 6.210180 5.929861 4.636716 3.411771 41 H 4.495921 3.794627 4.083859 2.679366 2.152533 42 H 2.707144 3.894159 6.110702 5.916384 7.111125 43 H 2.761352 3.462321 5.197939 5.366291 6.681131 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548846 13.801578 14.027175 13.025789 11.695124 33 H 9.533759 10.886779 11.449694 10.757070 9.386905 34 H 9.029214 10.313309 10.695173 9.864200 8.515823 35 H 11.281229 12.312834 12.231981 11.094016 9.943861 36 H 6.273097 7.347545 7.337871 6.240100 4.937727 37 H 2.890345 4.226976 5.280507 5.317286 4.326335 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320784 9.472105 9.581957 8.556669 7.267670 43 H 7.697621 8.948502 9.306038 8.489947 7.162814 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870239 4.171375 0.000000 34 H 12.084679 5.295380 3.910092 0.000000 35 H 13.443359 6.251064 7.399984 4.271275 0.000000 36 H 8.658022 6.852420 5.459295 4.524396 5.861415 37 H 6.615318 10.740422 7.238144 7.070885 10.189811 38 H 4.586826 12.546344 9.263115 8.942646 11.555557 39 H 2.679387 14.682695 11.601317 11.124845 13.278037 40 H 2.681492 13.369455 11.386007 10.378842 11.214995 41 H 4.603275 10.954232 8.964036 7.966190 9.086027 42 H 10.907159 4.600984 3.844306 4.544822 6.154139 43 H 10.682599 5.144554 2.779013 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629321 2.217135 0.000000 39 H 8.348461 4.667302 2.452574 0.000000 40 H 6.561472 6.342214 4.964908 4.310447 0.000000 41 H 4.129145 4.812385 4.307354 4.963803 2.478299 42 H 2.691828 7.084796 8.496347 10.405297 8.891300 43 H 3.311821 6.029280 7.664619 9.771457 9.018762 41 42 43 41 H 0.000000 42 H 6.528778 0.000000 43 H 6.651304 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268026579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2176 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3224 1000. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 3 cycles NFock= 3 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 -0.000000347 -0.000000117 -0.000000219 2 9 -0.000000667 0.000001038 0.000000287 3 9 0.000000170 -0.000000034 0.000000075 4 8 -0.000000544 0.000000049 -0.000000224 5 1 -0.000000573 0.000000294 -0.000000124 6 7 -0.000000908 -0.000000102 -0.000000420 7 7 -0.000000389 -0.000000069 -0.000000330 8 7 -0.000000495 -0.000000239 -0.000000303 9 7 0.000000227 -0.000000147 0.000000125 10 7 0.000001364 -0.000000452 0.000000408 11 6 -0.000000680 -0.000000032 -0.000000422 12 6 -0.000000771 -0.000000198 -0.000000538 13 6 -0.000000248 -0.000000224 -0.000000234 14 6 -0.000000211 -0.000000048 -0.000000107 15 6 -0.000000204 0.000000521 0.000000106 16 6 -0.000000526 0.000000500 0.000000040 17 6 -0.000000506 0.000000639 0.000000177 18 6 -0.000000124 0.000000921 0.000000404 19 6 0.000000217 0.000000383 0.000000538 20 6 0.000000024 0.000000500 0.000000189 21 6 -0.000000012 -0.000000009 -0.000000021 22 6 -0.000000018 -0.000000048 -0.000000064 23 6 -0.000000129 -0.000000083 -0.000000113 24 6 0.000000163 -0.000000217 0.000000001 25 6 0.000000444 -0.000000247 0.000000071 26 6 0.000000410 -0.000000280 -0.000000076 27 6 0.000000653 -0.000000459 0.000000091 28 6 0.000000932 -0.000000345 0.000000181 29 6 0.000000968 -0.000000216 0.000000222 30 6 0.000000729 -0.000000285 0.000000228 31 6 0.000001122 -0.000000351 0.000000500 32 1 -0.000000692 -0.000000016 -0.000000364 33 1 -0.000000893 -0.000000149 -0.000000560 34 1 -0.000000683 0.000000547 0.000000003 35 1 -0.000000193 0.000000999 0.000000490 36 1 0.000000230 -0.000000014 0.000000073 37 1 -0.000000215 -0.000000173 -0.000000243 38 1 0.000000182 -0.000000293 -0.000000088 39 1 0.000000596 -0.000000409 0.000000080 40 1 0.000001172 -0.000000271 0.000000446 41 1 0.000000745 -0.000000171 0.000000282 42 1 -0.000000031 -0.000000282 -0.000000189 43 1 -0.000000291 -0.000000408 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 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= -1.00D-11 DEPred=-2.07D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00325 0.00432 0.00582 0.00852 Eigenvalues --- 0.01232 0.01468 0.01483 0.01622 0.01734 Eigenvalues --- 0.01757 0.01775 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02073 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02146 0.02159 0.02166 0.02238 Eigenvalues --- 0.02267 0.02322 0.02383 0.02426 0.02446 Eigenvalues --- 0.02504 0.03760 0.04634 0.04848 0.05488 Eigenvalues --- 0.05759 0.06339 0.06446 0.07226 0.07568 Eigenvalues --- 0.07800 0.08186 0.09458 0.12254 0.12905 Eigenvalues --- 0.15070 0.15311 0.15789 0.15943 0.15982 Eigenvalues --- 0.15995 0.16005 0.16007 0.16024 0.16104 Eigenvalues --- 0.16224 0.17275 0.19135 0.19740 0.22040 Eigenvalues --- 0.22605 0.22818 0.23055 0.23402 0.23767 Eigenvalues --- 0.23995 0.24058 0.24377 0.24650 0.24918 Eigenvalues --- 0.25065 0.25102 0.25346 0.25739 0.25871 Eigenvalues --- 0.26581 0.27998 0.31128 0.32992 0.33515 Eigenvalues --- 0.34415 0.34625 0.35022 0.35084 0.35285 Eigenvalues --- 0.35384 0.35402 0.35476 0.35566 0.35696 Eigenvalues --- 0.35915 0.35973 0.36178 0.36569 0.38747 Eigenvalues --- 0.38993 0.39822 0.40413 0.41316 0.41931 Eigenvalues --- 0.42477 0.42791 0.44112 0.44713 0.44945 Eigenvalues --- 0.45321 0.45887 0.46093 0.46110 0.47914 Eigenvalues --- 0.48166 0.49540 0.50455 0.50630 0.50948 Eigenvalues --- 0.52298 0.52974 0.53484 0.54563 0.55214 Eigenvalues --- 0.58661 0.64644 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.19637993D-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: 0.21030 0.78970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 -0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 -0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 0.00000 2.61153 R5 1.83143 -0.00000 -0.00000 0.00000 -0.00000 1.83143 R6 2.68267 0.00000 -0.00000 0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 -0.00000 0.00000 2.57949 R8 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 0.00000 -0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 -0.00000 0.00000 -0.00000 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 -0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 0.00000 2.94644 R19 2.05446 0.00000 -0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 -0.00000 0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 -0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 -0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 -0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 -0.00000 0.00000 -0.00000 2.61509 R32 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 -0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 -0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 -0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R40 2.65518 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 -0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 A1 1.55048 -0.00000 -0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 -0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 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0.00000 0.00000 0.00000 2.09040 A42 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A43 2.23806 -0.00000 -0.00000 0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 -0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12792 A49 1.95205 0.00000 -0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 0.00000 2.09873 A51 2.23239 -0.00000 -0.00000 0.00000 -0.00000 2.23239 A52 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A54 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 0.00000 -0.00000 0.00000 -0.00000 2.10705 A59 2.10739 0.00000 -0.00000 0.00000 -0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A65 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A66 2.09585 0.00000 -0.00000 0.00000 -0.00000 2.09585 A67 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 0.00000 2.09642 A73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 -0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 D4 3.13657 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0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 0.00000 -0.00000 0.00000 0.00000 1.99655 D42 -1.09274 0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 -0.00000 0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12360 0.00000 0.00000 -0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 -0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 -0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 -0.00000 0.00000 1.23180 D49 2.26537 0.00000 0.00000 -0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 -0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 0.00000 -0.00000 0.00000 -0.00000 0.05218 D56 -3.13100 -0.00000 -0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D58 0.06177 -0.00000 -0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 0.00000 0.00000 -0.00000 0.00000 -3.13913 D60 -0.04978 0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 0.00000 -0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 -0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 -0.00000 0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 0.00000 -0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 -0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 -0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 -0.00000 0.00000 -0.00000 0.06670 D72 -3.12684 0.00000 -0.00000 0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01291 0.00000 -0.00000 0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 -0.00000 0.00000 0.00476 D76 3.13737 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 -0.00000 0.00000 -3.13036 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D79 -3.09388 0.00000 0.00003 0.00000 0.00003 -3.09385 D80 0.04789 0.00000 0.00003 0.00000 0.00003 0.04792 D81 0.05718 0.00000 0.00003 -0.00000 0.00003 0.05721 D82 -3.08423 0.00000 0.00003 -0.00000 0.00003 -3.08420 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D87 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13682 D94 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 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=-1.106910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178036 5.330328 7.730188 2 9 0 -0.352884 7.443763 1.380230 3 9 0 2.909357 10.176698 4.807712 4 8 0 2.680713 5.922013 5.015105 5 1 0 1.731774 5.729106 4.975719 6 7 0 5.249967 6.054641 1.654330 7 7 0 4.961448 8.133729 2.521381 8 7 0 4.759886 7.181860 3.477080 9 7 0 1.859516 7.716621 8.755529 10 7 0 -0.060420 9.160753 15.994491 11 6 0 5.251102 7.404958 1.454616 12 6 0 4.933686 5.954631 2.936066 13 6 0 4.386120 7.547835 4.828833 14 6 0 2.869997 7.325267 5.116769 15 6 0 1.982091 8.111183 4.083440 16 6 0 1.173056 7.414088 3.175818 17 6 0 0.426728 8.133052 2.249150 18 6 0 0.412357 9.532057 2.231667 19 6 0 1.241757 10.210050 3.109649 20 6 0 2.015706 9.506581 3.993984 21 6 0 2.515129 7.838555 6.464243 22 6 0 2.177202 7.115188 7.594542 23 6 0 1.755412 5.489081 9.366636 24 6 0 1.630071 6.836783 9.746098 25 6 0 1.269222 7.314872 11.094963 26 6 0 1.078485 6.424707 12.165529 27 6 0 0.736599 6.894725 13.426849 28 6 0 0.579617 8.274766 13.639079 29 6 0 0.769855 9.174097 12.575567 30 6 0 1.111182 8.693866 11.318844 31 6 0 0.226517 8.763800 14.938803 32 1 0 5.477155 7.862364 0.501130 33 1 0 4.820137 5.044638 3.505979 34 1 0 1.146715 6.332544 3.137033 35 1 0 -0.286019 10.036849 1.565668 36 1 0 2.515929 8.915211 6.590327 37 1 0 1.611048 4.610615 9.979314 38 1 0 1.198662 5.356433 12.026113 39 1 0 0.591976 6.201117 14.247276 40 1 0 0.649096 10.238952 12.739768 41 1 0 1.258373 9.382219 10.495496 42 1 0 4.637843 8.596672 4.964918 43 1 0 4.954803 6.938730 5.535064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155007 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846710 5.778991 5.693297 4.232430 4.849256 7 N 6.537438 5.479088 3.689459 4.038823 4.715589 8 N 5.308770 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704817 4.768585 4.229155 4.272411 10 N 9.379848 14.717684 11.618766 11.770733 11.679105 11 C 7.289076 5.604615 4.940604 4.634987 5.252839 12 C 5.564796 5.708412 5.042501 3.065836 3.803063 13 C 4.267414 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108260 2.356589 3.648264 2.807542 2.528037 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141840 2.381494 3.645076 5.091698 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697985 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488132 6.639965 4.469837 4.397536 24 C 2.575571 8.619065 6.097480 4.931830 4.898347 25 C 4.010745 9.850070 7.099973 6.395080 6.338278 26 C 4.698823 10.927487 8.459729 7.344958 7.252863 27 C 6.080874 12.108238 9.475323 8.688106 8.588983 28 C 6.792617 12.322317 9.329419 9.182754 9.102838 29 C 6.343125 11.383768 8.119251 8.449143 8.399461 30 C 5.032894 10.123354 6.915711 7.062842 7.029237 31 C 8.219568 13.634996 10.575108 10.610307 10.523223 32 H 8.339943 5.910787 5.522352 5.653407 6.212939 33 H 4.990616 6.085619 5.628821 2.761228 3.488068 34 H 4.813016 2.563194 4.547042 2.459439 2.021681 35 H 8.137826 2.600569 4.554211 6.134492 5.852912 36 H 3.776882 6.127019 2.218976 3.386401 3.656928 37 H 2.428587 9.264340 7.707941 5.244743 5.128505 38 H 4.406227 10.958972 8.846849 7.188226 7.080336 39 H 6.763602 12.961397 10.501470 9.469621 9.353273 40 H 7.178311 11.741216 8.248040 9.079309 9.043858 41 H 4.991045 9.457370 5.975604 6.635568 6.636060 42 H 4.936230 6.251924 2.347096 3.314615 4.082682 43 H 3.887924 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604113 14.415222 13.558648 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343736 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690322 12.130399 16 C 4.558972 3.911276 3.606943 5.629914 12.995794 17 C 5.285569 4.542884 4.603133 6.675273 13.792312 18 C 5.985667 4.767965 5.096615 6.924656 13.775946 19 C 5.954085 4.300381 4.656412 6.202804 12.992914 20 C 5.277339 3.568007 3.633461 5.089270 12.183680 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875918 4.860885 1.345561 8.930309 23 C 8.485955 8.008142 6.824898 2.312190 7.791462 24 C 8.898994 8.060811 7.015369 1.344613 6.877573 25 C 10.322794 9.370665 8.380607 2.445976 5.401906 26 C 11.314748 10.536022 9.466528 3.729229 4.841900 27 C 12.635998 11.760685 10.736256 4.874185 3.516093 28 C 13.052790 11.950880 11.042432 5.079244 2.596649 29 C 12.209661 10.942507 10.132710 4.231346 3.518320 30 C 10.839644 9.619442 8.780232 2.843518 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592613 14.025875 34 H 4.371764 4.263271 3.727194 5.830201 13.220066 35 H 6.820043 5.663141 6.104557 7.853718 14.457156 36 H 6.326286 4.811195 4.210957 2.560390 9.753776 37 H 9.199582 8.902712 7.668477 3.347635 7.725278 38 H 11.156812 10.593010 9.439305 4.087044 5.639695 39 H 13.427607 12.661907 11.590102 5.836325 3.498260 40 H 12.710760 11.289100 10.584980 4.868412 3.501306 41 H 10.255332 8.880203 8.146186 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534017 11.810565 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342454 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618765 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859486 7.188212 5.634780 4.761853 5.902454 24 C 9.065504 7.620275 5.681627 4.817335 5.814955 25 C 10.430713 9.046886 7.002407 6.188812 7.092514 26 C 11.536694 10.013318 8.125822 7.328407 8.305473 27 C 12.805289 11.338246 9.363302 8.590354 9.504226 28 C 13.078244 11.785390 9.624880 8.875649 9.659396 29 C 12.119694 10.982824 8.702527 7.966331 8.643814 30 C 10.775120 9.611759 7.359269 6.590313 7.310888 31 C 14.453934 13.195247 10.999652 10.272765 11.015755 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681365 7.902762 6.546429 5.709521 6.866803 38 H 11.505446 9.845669 8.170861 7.376225 8.443250 39 H 13.667803 12.118361 10.242863 9.477302 10.434766 40 H 12.512579 11.525003 9.153707 8.457664 9.013118 41 H 10.079135 9.077514 6.727469 5.979890 6.576760 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020388 4.301019 3.022237 22 C 4.541231 5.716067 6.141365 5.528788 4.325374 23 C 6.509302 7.708086 8.310069 7.855016 6.713676 24 C 6.611408 7.702764 8.075519 7.454674 6.353216 25 C 7.920350 8.923431 9.176500 8.494001 7.468918 26 C 9.044486 10.083542 10.429812 9.816539 8.783535 27 C 10.273454 11.250352 11.506205 10.848556 9.871011 28 C 10.515358 11.391836 11.477709 10.726259 9.828915 29 C 9.571597 10.384430 10.356264 9.534122 8.677918 30 C 8.243212 9.112757 9.152470 8.349056 7.425109 31 C 11.877941 12.706897 12.731695 11.960403 11.114945 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361708 5.515430 6.417891 6.296298 5.292628 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371489 8.577040 9.256538 8.870307 7.743282 38 H 9.086381 10.192865 10.676389 10.151984 9.077797 39 H 11.152854 12.153794 12.470056 11.854978 10.866605 40 H 9.986167 10.702212 10.534512 9.648382 8.882159 41 H 7.580139 8.381783 8.308374 7.432114 6.546655 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011633 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234147 4.280952 2.805258 29 C 6.494454 5.570488 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859037 9.903587 10.065848 11.412087 33 H 4.676576 5.290429 6.628527 7.233767 8.680763 34 H 3.900122 4.641532 6.315844 6.645872 8.019266 35 H 6.055986 7.137989 9.257685 8.990620 10.031719 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231245 4.867194 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973249 6.210182 5.929859 4.636716 3.411771 41 H 4.495925 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916382 7.111123 43 H 2.761352 3.462319 5.197935 5.366287 6.681128 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548839 13.801572 14.027175 13.025795 11.695129 33 H 9.533749 10.886770 11.449692 10.757074 9.386910 34 H 9.029224 10.313318 10.695175 9.864195 8.515817 35 H 11.281245 12.312851 12.231987 11.094011 9.943853 36 H 6.273096 7.347544 7.337872 6.240103 4.937730 37 H 2.890345 4.226975 5.280505 5.317283 4.326332 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320773 9.472096 9.581956 8.556677 7.267679 43 H 7.697606 8.948488 9.306035 8.489955 7.162823 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870236 4.171375 0.000000 34 H 12.084682 5.295380 3.910096 0.000000 35 H 13.443366 6.251064 7.399987 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615316 10.740420 7.238142 7.070887 10.189814 38 H 4.586826 12.546331 9.263098 8.942663 11.555582 39 H 2.679387 14.682685 11.601304 11.124860 13.278061 40 H 2.681492 13.369464 11.386015 10.378832 11.214981 41 H 4.603275 10.954243 8.964046 7.966176 9.086007 42 H 10.907158 4.600984 3.844305 4.544822 6.154139 43 H 10.682597 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629318 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561477 6.342211 4.964908 4.310447 0.000000 41 H 4.129151 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084794 8.496328 10.405282 8.891315 43 H 3.311821 6.029277 7.664592 9.771437 9.018777 41 42 43 41 H 0.000000 42 H 6.528798 0.000000 43 H 6.651325 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267294377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000027 0.000015 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2867. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2927 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2867. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2925 232. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000342 -0.000000084 -0.000000217 2 9 -0.000000659 0.000001035 0.000000294 3 9 0.000000327 0.000000118 0.000000227 4 8 -0.000000543 0.000000101 -0.000000218 5 1 -0.000000592 0.000000265 -0.000000132 6 7 -0.000000904 -0.000000083 -0.000000535 7 7 -0.000000408 -0.000000141 -0.000000254 8 7 -0.000000483 -0.000000144 -0.000000346 9 7 0.000000241 -0.000000116 0.000000036 10 7 0.000001369 -0.000000458 0.000000394 11 6 -0.000000673 -0.000000074 -0.000000373 12 6 -0.000000783 -0.000000136 -0.000000469 13 6 -0.000000254 -0.000000243 -0.000000274 14 6 -0.000000248 0.000000051 -0.000000127 15 6 -0.000000236 0.000000213 0.000000075 16 6 -0.000000478 0.000000589 0.000000082 17 6 -0.000000407 0.000000842 0.000000285 18 6 -0.000000171 0.000000744 0.000000400 19 6 0.000000005 0.000000575 0.000000291 20 6 -0.000000020 0.000000259 0.000000167 21 6 -0.000000002 -0.000000036 -0.000000023 22 6 -0.000000018 -0.000000068 -0.000000030 23 6 -0.000000119 -0.000000170 -0.000000166 24 6 0.000000189 -0.000000166 -0.000000022 25 6 0.000000432 -0.000000234 0.000000090 26 6 0.000000384 -0.000000297 0.000000021 27 6 0.000000625 -0.000000367 0.000000093 28 6 0.000000923 -0.000000367 0.000000238 29 6 0.000000971 -0.000000269 0.000000309 30 6 0.000000731 -0.000000224 0.000000221 31 6 0.000001152 -0.000000386 0.000000382 32 1 -0.000000694 -0.000000020 -0.000000362 33 1 -0.000000892 -0.000000195 -0.000000552 34 1 -0.000000682 0.000000572 0.000000000 35 1 -0.000000133 0.000000988 0.000000540 36 1 0.000000220 -0.000000030 0.000000091 37 1 -0.000000220 -0.000000194 -0.000000223 38 1 0.000000158 -0.000000310 -0.000000105 39 1 0.000000580 -0.000000405 0.000000048 40 1 0.000001198 -0.000000268 0.000000439 41 1 0.000000772 -0.000000172 0.000000282 42 1 -0.000000030 -0.000000290 -0.000000189 43 1 -0.000000286 -0.000000406 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000015 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= 1.18D-11 DEPred=-1.11D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00336 0.00433 0.00555 0.00858 Eigenvalues --- 0.01240 0.01466 0.01484 0.01622 0.01734 Eigenvalues --- 0.01758 0.01774 0.01947 0.02010 0.02016 Eigenvalues --- 0.02019 0.02080 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02143 0.02160 0.02166 0.02233 Eigenvalues --- 0.02248 0.02321 0.02382 0.02426 0.02447 Eigenvalues --- 0.02505 0.03752 0.04643 0.04851 0.05488 Eigenvalues --- 0.05760 0.06382 0.06458 0.07238 0.07567 Eigenvalues --- 0.07824 0.08186 0.09462 0.12327 0.12927 Eigenvalues --- 0.14993 0.15381 0.15790 0.15940 0.15984 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16104 Eigenvalues --- 0.16230 0.17250 0.19121 0.19831 0.22041 Eigenvalues --- 0.22615 0.22804 0.23056 0.23381 0.23768 Eigenvalues --- 0.23991 0.24056 0.24357 0.24653 0.24914 Eigenvalues --- 0.25066 0.25105 0.25348 0.25733 0.25865 Eigenvalues --- 0.26589 0.28015 0.31121 0.33001 0.33547 Eigenvalues --- 0.34419 0.34627 0.35025 0.35093 0.35286 Eigenvalues --- 0.35384 0.35402 0.35478 0.35567 0.35704 Eigenvalues --- 0.35916 0.35973 0.36188 0.36567 0.38772 Eigenvalues --- 0.39023 0.39827 0.40420 0.41301 0.41931 Eigenvalues --- 0.42476 0.42620 0.44129 0.44703 0.44948 Eigenvalues --- 0.45318 0.45889 0.46088 0.46110 0.47917 Eigenvalues --- 0.48179 0.49571 0.50462 0.50628 0.50969 Eigenvalues --- 0.52299 0.52969 0.53476 0.54550 0.55220 Eigenvalues --- 0.58688 0.64690 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.16112382D-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: 0.78609 0.21391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 -0.00000 0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 -0.00000 0.00000 0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 -0.00000 0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 -0.00000 0.00000 2.50201 R11 2.55567 -0.00000 -0.00000 0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 0.00000 2.54095 R15 2.19922 -0.00000 -0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 -0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 -0.00000 0.00000 0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 -0.00000 -0.00000 0.00000 -0.00000 2.97223 R22 2.80615 0.00000 -0.00000 0.00000 0.00000 2.80615 R23 2.64849 -0.00000 -0.00000 0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 -0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 -0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 -0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 0.00000 0.00000 -0.00000 0.00000 2.65688 R38 2.62443 -0.00000 -0.00000 0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 -0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 -0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 -0.00000 0.00000 -0.00000 1.78909 A4 1.78520 0.00000 -0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 -0.00000 -0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 -0.00000 -0.00000 0.00000 -0.00000 2.15028 A11 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.21403 -0.00000 -0.00000 0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 -0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 -0.00000 0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 -0.00000 -0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 -0.00000 -0.00000 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0.00000 2.10739 A60 2.06874 -0.00000 -0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 -0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 0.00000 -0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 0.00000 -0.00000 0.00000 0.00000 2.07941 A72 2.09642 -0.00000 -0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 D4 3.13657 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0.00000 0.00000 0.06177 D59 -3.13913 0.00000 -0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 -0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 -0.00000 0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 -0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 -0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 -0.00000 0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 -0.00000 0.00000 -0.00000 0.00476 D76 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13036 0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D78 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D79 -3.09385 -0.00000 -0.00001 0.00000 -0.00001 -3.09386 D80 0.04792 -0.00000 -0.00001 0.00000 -0.00001 0.04791 D81 0.05721 -0.00000 -0.00001 -0.00000 -0.00001 0.05720 D82 -3.08420 -0.00000 -0.00001 -0.00000 -0.00001 -3.08421 D83 -3.13938 0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 -0.00000 -0.00000 -0.00000 0.00204 D86 -3.13541 -0.00000 -0.00000 0.00000 -0.00000 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D105 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.244741D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178039 5.330328 7.730188 2 9 0 -0.352885 7.443759 1.380232 3 9 0 2.909355 10.176698 4.807712 4 8 0 2.680716 5.922013 5.015105 5 1 0 1.731776 5.729105 4.975719 6 7 0 5.249967 6.054643 1.654329 7 7 0 4.961447 8.133730 2.521380 8 7 0 4.759886 7.181862 3.477079 9 7 0 1.859517 7.716620 8.755529 10 7 0 -0.060421 9.160754 15.994490 11 6 0 5.251102 7.404960 1.454615 12 6 0 4.933687 5.954633 2.936066 13 6 0 4.386120 7.547836 4.828833 14 6 0 2.869998 7.325267 5.116769 15 6 0 1.982091 8.111182 4.083440 16 6 0 1.173056 7.414086 3.175819 17 6 0 0.426727 8.133050 2.249151 18 6 0 0.412354 9.532055 2.231668 19 6 0 1.241754 10.210049 3.109650 20 6 0 2.015705 9.506580 3.993984 21 6 0 2.515130 7.838555 6.464243 22 6 0 2.177203 7.115188 7.594543 23 6 0 1.755414 5.489081 9.366636 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269222 7.314872 11.094963 26 6 0 1.078477 6.424707 12.165528 27 6 0 0.736591 6.894725 13.426847 28 6 0 0.579617 8.274766 13.639078 29 6 0 0.769862 9.174097 12.575568 30 6 0 1.111190 8.693867 11.318846 31 6 0 0.226517 8.763801 14.938803 32 1 0 5.477153 7.862366 0.501129 33 1 0 4.820139 5.044639 3.505978 34 1 0 1.146716 6.332543 3.137034 35 1 0 -0.286023 10.036846 1.565670 36 1 0 2.515930 8.915211 6.590327 37 1 0 1.611050 4.610615 9.979314 38 1 0 1.198648 5.356432 12.026110 39 1 0 0.591963 6.201116 14.247273 40 1 0 0.649109 10.238953 12.739771 41 1 0 1.258385 9.382219 10.495499 42 1 0 4.637843 8.596674 4.964917 43 1 0 4.954804 6.938732 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846710 5.778991 5.693297 4.232430 4.849256 7 N 6.537439 5.479088 3.689459 4.038823 4.715589 8 N 5.308771 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229156 4.272411 10 N 9.379848 14.717682 11.618766 11.770734 11.679105 11 C 7.289076 5.604615 4.940604 4.634987 5.252839 12 C 5.564797 5.708412 5.042501 3.065836 3.803063 13 C 4.267415 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648265 2.807542 2.528037 17 C 6.400321 1.355706 4.109279 4.197576 3.862160 18 C 7.141839 2.381494 3.645076 5.091698 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086214 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697985 22 C 1.790007 6.717661 4.204202 2.886294 2.996309 23 C 1.697580 8.488130 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097480 4.931830 4.898347 25 C 4.010745 9.850068 7.099973 6.395080 6.338277 26 C 4.698823 10.927483 8.459729 7.344958 7.252862 27 C 6.080874 12.108234 9.475323 8.688106 8.588982 28 C 6.792617 12.322315 9.329419 9.182754 9.102837 29 C 6.343125 11.383768 8.119251 8.449143 8.399461 30 C 5.032894 10.123356 6.915710 7.062842 7.029238 31 C 8.219568 13.634994 10.575108 10.610308 10.523223 32 H 8.339944 5.910787 5.522352 5.653407 6.212939 33 H 4.990617 6.085619 5.628821 2.761228 3.488068 34 H 4.813016 2.563194 4.547042 2.459439 2.021681 35 H 8.137825 2.600569 4.554211 6.134491 5.852912 36 H 3.776882 6.127019 2.218976 3.386401 3.656929 37 H 2.428587 9.264339 7.707941 5.244743 5.128504 38 H 4.406227 10.958965 8.846850 7.188227 7.080333 39 H 6.763602 12.961391 10.501470 9.469621 9.353271 40 H 7.178311 11.741219 8.248039 9.079309 9.043860 41 H 4.991045 9.457374 5.975602 6.635569 6.636062 42 H 4.936230 6.251924 2.347096 3.314615 4.082682 43 H 3.887925 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975712 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690322 12.130398 16 C 4.558972 3.911276 3.606943 5.629913 12.995793 17 C 5.285569 4.542884 4.603133 6.675272 13.792310 18 C 5.985667 4.767965 5.096615 6.924655 13.775944 19 C 5.954085 4.300381 4.656412 6.202803 12.992913 20 C 5.277339 3.568007 3.633461 5.089269 12.183679 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875918 4.860885 1.345561 8.930309 23 C 8.485956 8.008143 6.824899 2.312190 7.791462 24 C 8.898995 8.060811 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314751 10.536024 9.466530 3.729230 4.841900 27 C 12.635999 11.760686 10.736258 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209660 10.942506 10.132709 4.231345 3.518320 30 C 10.839643 9.619440 8.780231 2.843518 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592613 14.025876 34 H 4.371764 4.263271 3.727194 5.830201 13.220065 35 H 6.820043 5.663141 6.104557 7.853716 14.457153 36 H 6.326286 4.811195 4.210957 2.560390 9.753776 37 H 9.199583 8.902712 7.668477 3.347635 7.725278 38 H 11.156816 10.593013 9.439308 4.087045 5.639695 39 H 13.427610 12.661910 11.590105 5.836326 3.498261 40 H 12.710758 11.289098 10.584978 4.868412 3.501306 41 H 10.255330 8.880201 8.146183 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781456 12.001806 43 H 3.991094 3.241967 2.081443 4.534018 11.810566 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761726 3.852962 2.405047 18 C 5.342455 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464304 3.873199 2.429323 20 C 4.618765 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581368 3.654848 23 C 8.859487 7.188213 5.634781 4.761854 5.902453 24 C 9.065504 7.620276 5.681628 4.817335 5.814955 25 C 10.430714 9.046887 7.002408 6.188812 7.092513 26 C 11.536695 10.013320 8.125824 7.328407 8.305471 27 C 12.805291 11.338249 9.363304 8.590354 9.504224 28 C 13.078244 11.785390 9.624881 8.875649 9.659395 29 C 12.119693 10.982823 8.702526 7.966331 8.643814 30 C 10.775119 9.611758 7.359268 6.590313 7.310888 31 C 14.453934 13.195248 10.999653 10.272765 11.015754 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902763 6.546430 5.709521 6.866802 38 H 11.505449 9.845673 8.170865 7.376226 8.443248 39 H 13.667806 12.118364 10.242866 9.477302 10.434764 40 H 12.512577 11.525001 9.153705 8.457663 9.013119 41 H 10.079133 9.077512 6.727466 5.979890 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713295 5.020388 4.301019 3.022236 22 C 4.541230 5.716067 6.141365 5.528787 4.325374 23 C 6.509301 7.708085 8.310067 7.855015 6.713676 24 C 6.611407 7.702763 8.075517 7.454673 6.353215 25 C 7.920349 8.923430 9.176498 8.493999 7.468917 26 C 9.044483 10.083538 10.429808 9.816537 8.783534 27 C 10.273452 11.250348 11.506201 10.848553 9.871009 28 C 10.515357 11.391834 11.477707 10.726257 9.828914 29 C 9.571598 10.384431 10.356264 9.534122 8.677918 30 C 8.243212 9.112758 9.152471 8.349056 7.425109 31 C 11.877940 12.706895 12.731693 11.960401 11.114944 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361708 5.515429 6.417891 6.296298 5.292628 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086377 10.192860 10.676384 10.151981 9.077795 39 H 11.152850 12.153789 12.470051 11.854974 10.866603 40 H 9.986169 10.702214 10.534514 9.648383 8.882159 41 H 7.580142 8.381786 8.308377 7.432116 6.546655 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543649 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065848 11.412088 33 H 4.676576 5.290429 6.628528 7.233768 8.680764 34 H 3.900121 4.641532 6.315844 6.645872 8.019265 35 H 6.055985 7.137988 9.257684 8.990618 10.031717 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495924 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916383 7.111123 43 H 2.761352 3.462320 5.197936 5.366288 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548841 13.801574 14.027175 13.025794 11.695128 33 H 9.533751 10.886772 11.449693 10.757073 9.386909 34 H 9.029221 10.313316 10.695174 9.864196 8.515817 35 H 11.281241 12.312846 12.231984 11.094011 9.943854 36 H 6.273096 7.347544 7.337872 6.240103 4.937729 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320776 9.472098 9.581956 8.556676 7.267677 43 H 7.697610 8.948492 9.306036 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084681 5.295380 3.910096 0.000000 35 H 13.443363 6.251064 7.399987 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238143 7.070886 10.189812 38 H 4.586826 12.546334 9.263102 8.942659 11.555576 39 H 2.679387 14.682688 11.601307 11.124856 13.278055 40 H 2.681492 13.369462 11.386014 10.378834 11.214983 41 H 4.603275 10.954241 8.964044 7.966179 9.086010 42 H 10.907159 4.600984 3.844305 4.544823 6.154139 43 H 10.682598 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561476 6.342212 4.964908 4.310447 0.000000 41 H 4.129150 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496332 10.405286 8.891312 43 H 3.311821 6.029278 7.664599 9.771441 9.018774 41 42 43 41 H 0.000000 42 H 6.528794 0.000000 43 H 6.651321 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267397743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1935 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 946 578. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.92D-09 -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 -0.000000344 -0.000000075 -0.000000219 2 9 -0.000000682 0.000001017 0.000000266 3 9 0.000000224 0.000000032 0.000000138 4 8 -0.000000553 0.000000081 -0.000000223 5 1 -0.000000577 0.000000275 -0.000000131 6 7 -0.000000912 -0.000000097 -0.000000495 7 7 -0.000000403 -0.000000102 -0.000000278 8 7 -0.000000478 -0.000000188 -0.000000349 9 7 0.000000244 -0.000000136 0.000000037 10 7 0.000001360 -0.000000446 0.000000425 11 6 -0.000000673 -0.000000062 -0.000000378 12 6 -0.000000781 -0.000000157 -0.000000482 13 6 -0.000000250 -0.000000222 -0.000000252 14 6 -0.000000265 0.000000021 -0.000000077 15 6 -0.000000216 0.000000357 0.000000080 16 6 -0.000000465 0.000000540 0.000000105 17 6 -0.000000460 0.000000741 0.000000241 18 6 -0.000000183 0.000000795 0.000000370 19 6 0.000000112 0.000000606 0.000000415 20 6 0.000000062 0.000000309 0.000000222 21 6 -0.000000012 -0.000000025 0.000000005 22 6 -0.000000005 -0.000000051 -0.000000069 23 6 -0.000000118 -0.000000158 -0.000000163 24 6 0.000000186 -0.000000162 -0.000000014 25 6 0.000000435 -0.000000231 0.000000076 26 6 0.000000387 -0.000000297 0.000000018 27 6 0.000000623 -0.000000328 0.000000109 28 6 0.000000916 -0.000000337 0.000000254 29 6 0.000000962 -0.000000298 0.000000339 30 6 0.000000722 -0.000000222 0.000000244 31 6 0.000001180 -0.000000427 0.000000283 32 1 -0.000000694 -0.000000019 -0.000000361 33 1 -0.000000890 -0.000000177 -0.000000562 34 1 -0.000000684 0.000000559 -0.000000005 35 1 -0.000000162 0.000001004 0.000000509 36 1 0.000000222 -0.000000054 0.000000084 37 1 -0.000000221 -0.000000192 -0.000000224 38 1 0.000000167 -0.000000313 -0.000000104 39 1 0.000000590 -0.000000406 0.000000045 40 1 0.000001192 -0.000000282 0.000000430 41 1 0.000000763 -0.000000173 0.000000278 42 1 -0.000000034 -0.000000294 -0.000000193 43 1 -0.000000287 -0.000000405 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000011 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 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 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 --- 0.00065 0.00338 0.00433 0.00568 0.00852 Eigenvalues --- 0.01234 0.01467 0.01484 0.01622 0.01734 Eigenvalues --- 0.01757 0.01773 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02073 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02144 0.02159 0.02166 0.02236 Eigenvalues --- 0.02255 0.02321 0.02384 0.02427 0.02447 Eigenvalues --- 0.02504 0.03760 0.04641 0.04850 0.05486 Eigenvalues --- 0.05761 0.06334 0.06450 0.07226 0.07559 Eigenvalues --- 0.07810 0.08186 0.09460 0.12286 0.12909 Eigenvalues --- 0.15013 0.15321 0.15791 0.15941 0.15982 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16104 Eigenvalues --- 0.16223 0.17265 0.19137 0.19746 0.22040 Eigenvalues --- 0.22613 0.22814 0.23057 0.23370 0.23767 Eigenvalues --- 0.23995 0.24061 0.24382 0.24647 0.24917 Eigenvalues --- 0.25068 0.25104 0.25354 0.25738 0.25870 Eigenvalues --- 0.26576 0.28012 0.31116 0.33007 0.33517 Eigenvalues --- 0.34420 0.34627 0.35024 0.35096 0.35285 Eigenvalues --- 0.35384 0.35403 0.35477 0.35567 0.35707 Eigenvalues --- 0.35915 0.35972 0.36184 0.36573 0.38764 Eigenvalues --- 0.39012 0.39820 0.40437 0.41297 0.41932 Eigenvalues --- 0.42489 0.42697 0.44114 0.44711 0.44948 Eigenvalues --- 0.45327 0.45890 0.46093 0.46111 0.47913 Eigenvalues --- 0.48166 0.49550 0.50460 0.50599 0.50945 Eigenvalues --- 0.52304 0.52976 0.53489 0.54536 0.55234 Eigenvalues --- 0.58665 0.64661 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.07582459D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.52016135D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 -0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 -0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 -0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 -0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 -0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.91121 0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 -0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 -0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D16 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 0.00000 0.00000 0.00000 0.00000 1.79193 D21 -0.32404 0.00000 0.00000 0.00000 0.00000 -0.32404 D22 -2.39877 0.00000 0.00000 0.00000 0.00000 -2.39877 D23 -1.32028 0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12817 -0.00000 0.00000 -0.00000 -0.00000 1.12817 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 -0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 -0.00000 1.00953 D45 0.12361 0.00000 0.00000 0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 0.00000 0.00000 1.23180 D49 2.26537 0.00000 0.00000 0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 -0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 -0.00000 0.00000 -0.00000 -0.00000 0.05218 D56 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03823 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D58 0.06177 0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D60 -0.04978 0.00000 0.00000 0.00000 0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06670 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09386 0.00000 0.00000 0.00002 0.00002 -3.09384 D80 0.04791 0.00000 0.00000 0.00002 0.00002 0.04793 D81 0.05720 0.00000 0.00000 0.00003 0.00003 0.05723 D82 -3.08421 0.00000 0.00000 0.00003 0.00003 -3.08419 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.446991D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178030 5.330328 7.730186 2 9 0 -0.352882 7.443771 1.380226 3 9 0 2.909362 10.176698 4.807713 4 8 0 2.680708 5.922014 5.015104 5 1 0 1.731768 5.729108 4.975717 6 7 0 5.249966 6.054636 1.654332 7 7 0 4.961450 8.133724 2.521383 8 7 0 4.759885 7.181856 3.477081 9 7 0 1.859514 7.716621 8.755529 10 7 0 -0.060417 9.160751 15.994492 11 6 0 5.251104 7.404953 1.454618 12 6 0 4.933683 5.954627 2.936068 13 6 0 4.386118 7.547831 4.828835 14 6 0 2.869994 7.325267 5.116769 15 6 0 1.982092 8.111185 4.083439 16 6 0 1.173056 7.414092 3.175816 17 6 0 0.426731 8.133059 2.249147 18 6 0 0.412363 9.532064 2.231664 19 6 0 1.241764 10.210055 3.109648 20 6 0 2.015710 9.506583 3.993983 21 6 0 2.515127 7.838555 6.464243 22 6 0 2.177198 7.115189 7.594542 23 6 0 1.755407 5.489081 9.366635 24 6 0 1.630069 6.836783 9.746097 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078505 6.424708 12.165534 27 6 0 0.736620 6.894725 13.426854 28 6 0 0.579619 8.274765 13.639080 29 6 0 0.769835 9.174095 12.575563 30 6 0 1.111162 8.693865 11.318840 31 6 0 0.226520 8.763798 14.938805 32 1 0 5.477159 7.862359 0.501133 33 1 0 4.820131 5.044633 3.505980 34 1 0 1.146712 6.332549 3.137031 35 1 0 -0.286010 10.036858 1.565665 36 1 0 2.515929 8.915211 6.590327 37 1 0 1.611040 4.610615 9.979312 38 1 0 1.198700 5.356436 12.026121 39 1 0 0.592015 6.201118 14.247285 40 1 0 0.649061 10.238949 12.739762 41 1 0 1.258336 9.382216 10.495489 42 1 0 4.637844 8.596668 4.964920 43 1 0 4.954799 6.938725 5.535066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155009 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778991 5.693297 4.232430 4.849256 7 N 6.537437 5.479087 3.689460 4.038823 4.715589 8 N 5.308769 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704819 4.768585 4.229155 4.272412 10 N 9.379848 14.717688 11.618768 11.770733 11.679106 11 C 7.289074 5.604615 4.940604 4.634987 5.252839 12 C 5.564795 5.708412 5.042501 3.065836 3.803063 13 C 4.267413 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108261 2.356589 3.648265 2.807542 2.528037 17 C 6.400323 1.355706 4.109279 4.197577 3.862160 18 C 7.141841 2.381494 3.645076 5.091698 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697985 22 C 1.790007 6.717663 4.204202 2.886293 2.996309 23 C 1.697580 8.488134 6.639964 4.469836 4.397537 24 C 2.575571 8.619068 6.097479 4.931830 4.898348 25 C 4.010745 9.850074 7.099973 6.395080 6.338278 26 C 4.698823 10.927499 8.459728 7.344958 7.252867 27 C 6.080873 12.108250 9.475322 8.688106 8.588987 28 C 6.792617 12.322321 9.329420 9.182754 9.102838 29 C 6.343124 11.383764 8.119254 8.449143 8.399459 30 C 5.032894 10.123350 6.915713 7.062841 7.029235 31 C 8.219567 13.635000 10.575110 10.610307 10.523223 32 H 8.339943 5.910787 5.522353 5.653407 6.212939 33 H 4.990615 6.085619 5.628822 2.761228 3.488068 34 H 4.813017 2.563194 4.547042 2.459439 2.021682 35 H 8.137827 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264343 7.707941 5.244742 5.128506 38 H 4.406226 10.958990 8.846847 7.188226 7.080342 39 H 6.763601 12.961413 10.501469 9.469621 9.353278 40 H 7.178311 11.741208 8.248044 9.079309 9.043854 41 H 4.991045 9.457358 5.975607 6.635568 6.636054 42 H 4.936229 6.251923 2.347096 3.314615 4.082682 43 H 3.887922 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975712 6.046497 0.000000 10 N 15.604112 14.415221 13.558647 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578929 12 C 1.323965 2.218378 1.352403 6.813315 14.343734 13 C 3.612939 2.449206 1.449440 4.672381 12.126215 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690323 12.130401 16 C 4.558972 3.911276 3.606942 5.629915 12.995797 17 C 5.285569 4.542884 4.603133 6.675275 13.792316 18 C 5.985668 4.767964 5.096615 6.924658 13.775951 19 C 5.954086 4.300380 4.656412 6.202806 12.992918 20 C 5.277340 3.568007 3.633461 5.089271 12.183683 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485954 8.008141 6.824897 2.312190 7.791461 24 C 8.898993 8.060809 7.015367 1.344613 6.877573 25 C 10.322792 9.370664 8.380605 2.445976 5.401906 26 C 11.314743 10.536017 9.466522 3.729229 4.841900 27 C 12.635993 11.760680 10.736250 4.874185 3.516093 28 C 13.052789 11.950879 11.042431 5.079244 2.596649 29 C 12.209664 10.942511 10.132713 4.231346 3.518320 30 C 10.839647 9.619445 8.780235 2.843519 4.842758 31 C 14.458623 13.304470 12.426787 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592612 14.025873 34 H 4.371764 4.263271 3.727194 5.830203 13.220068 35 H 6.820043 5.663140 6.104556 7.853720 14.457161 36 H 6.326286 4.811195 4.210957 2.560390 9.753777 37 H 9.199580 8.902710 7.668475 3.347634 7.725276 38 H 11.156803 10.593001 9.439294 4.087043 5.639695 39 H 13.427600 12.661900 11.590094 5.836325 3.498260 40 H 12.710765 11.289107 10.584986 4.868413 3.501306 41 H 10.255338 8.880211 8.146194 2.482556 5.659258 42 H 4.218603 2.507969 2.056757 4.781455 12.001804 43 H 3.991094 3.241967 2.081443 4.534015 11.810563 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342454 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618766 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565900 2.581367 3.654849 23 C 8.859485 7.188210 5.634778 4.761853 5.902455 24 C 9.065503 7.620273 5.681625 4.817335 5.814957 25 C 10.430712 9.046885 7.002406 6.188812 7.092515 26 C 11.536689 10.013312 8.125815 7.328406 8.305476 27 C 12.805285 11.338241 9.363296 8.590353 9.504229 28 C 13.078243 11.785388 9.624879 8.875649 9.659397 29 C 12.119697 10.982826 8.702531 7.966332 8.643814 30 C 10.775124 9.611762 7.359273 6.590314 7.310887 31 C 14.453933 13.195246 10.999651 10.272766 11.015757 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864316 3.405725 4.218017 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196510 2.686248 37 H 9.681364 7.902760 6.546428 5.709521 6.866804 38 H 11.505437 9.845659 8.170850 7.376223 8.443255 39 H 13.667797 12.118353 10.242855 9.477301 10.434771 40 H 12.512585 11.525008 9.153714 8.457665 9.013117 41 H 10.079142 9.077521 6.727478 5.979892 6.576757 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541231 5.716068 6.141366 5.528789 4.325375 23 C 6.509304 7.708089 8.310071 7.855018 6.713677 24 C 6.611410 7.702767 8.075521 7.454676 6.353217 25 C 7.920353 8.923434 9.176503 8.494003 7.468919 26 C 9.044493 10.083551 10.429821 9.816546 8.783539 27 C 10.273461 11.250361 11.506214 10.848563 9.871014 28 C 10.515361 11.391840 11.477713 10.726263 9.828918 29 C 9.571596 10.384428 10.356262 9.534122 8.677918 30 C 8.243209 9.112754 9.152467 8.349055 7.425109 31 C 11.877943 12.706901 12.731700 11.960406 11.114947 32 H 5.087256 5.351229 5.606676 5.500418 5.185084 33 H 4.361708 5.515430 6.417892 6.296298 5.292628 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371491 8.577042 9.256540 8.870309 7.743282 38 H 9.086392 10.192879 10.676403 10.151993 9.077801 39 H 11.152863 12.153807 12.470069 11.854987 10.866610 40 H 9.986163 10.702205 10.534506 9.648379 8.882158 41 H 7.580132 8.381773 8.308364 7.432108 6.546653 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788084 2.428559 28 C 7.444109 6.358720 5.234147 4.280952 2.805258 29 C 6.494455 5.570488 4.984766 3.769470 2.428635 30 C 5.125406 4.183187 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859036 9.903586 10.065847 11.412087 33 H 4.676576 5.290428 6.628525 7.233765 8.680761 34 H 3.900122 4.641533 6.315846 6.645874 8.019268 35 H 6.055986 7.137990 9.257688 8.990623 10.031723 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231243 4.867193 2.720365 2.752457 2.169678 39 H 8.182623 6.899806 5.067665 4.662866 3.411186 40 H 6.973251 6.210183 5.929859 4.636716 3.411771 41 H 4.495927 3.794630 4.083857 2.679366 2.152533 42 H 2.707144 3.894158 6.110698 5.916380 7.111121 43 H 2.761352 3.462318 5.197932 5.366284 6.681125 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548835 13.801568 14.027174 13.025798 11.695132 33 H 9.533742 10.886764 11.449690 10.757076 9.386912 34 H 9.029231 10.313325 10.695177 9.864193 8.515814 35 H 11.281257 12.312862 12.231992 11.094009 9.943850 36 H 6.273095 7.347544 7.337873 6.240105 4.937732 37 H 2.890344 4.226974 5.280503 5.317282 4.326331 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320766 9.472089 9.581955 8.556682 7.267684 43 H 7.697596 8.948480 9.306033 8.489959 7.162828 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870234 4.171375 0.000000 34 H 12.084684 5.295380 3.910097 0.000000 35 H 13.443371 6.251064 7.399987 4.271275 0.000000 36 H 8.658025 6.852421 5.459296 4.524395 5.861415 37 H 6.615315 10.740419 7.238140 7.070889 10.189817 38 H 4.586826 12.546323 9.263087 8.942674 11.555599 39 H 2.679387 14.682679 11.601296 11.124869 13.278077 40 H 2.681492 13.369470 11.386020 10.378827 11.214974 41 H 4.603275 10.954250 8.964053 7.966168 9.085996 42 H 10.907157 4.600984 3.844305 4.544822 6.154139 43 H 10.682594 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629316 2.217138 0.000000 39 H 8.348458 4.667302 2.452575 0.000000 40 H 6.561480 6.342209 4.964908 4.310447 0.000000 41 H 4.129155 4.812381 4.307354 4.963803 2.478299 42 H 2.691828 7.084793 8.496315 10.405272 8.891323 43 H 3.311821 6.029274 7.664576 9.771424 9.018786 41 42 43 41 H 0.000000 42 H 6.528809 0.000000 43 H 6.651337 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267062650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2925 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2475 1702. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000339 -0.000000087 -0.000000224 2 9 -0.000000670 0.000001030 0.000000283 3 9 0.000000246 0.000000056 0.000000157 4 8 -0.000000532 0.000000085 -0.000000229 5 1 -0.000000599 0.000000267 -0.000000131 6 7 -0.000000915 -0.000000086 -0.000000519 7 7 -0.000000411 -0.000000110 -0.000000271 8 7 -0.000000474 -0.000000168 -0.000000347 9 7 0.000000235 -0.000000107 0.000000052 10 7 0.000001368 -0.000000454 0.000000405 11 6 -0.000000668 -0.000000081 -0.000000364 12 6 -0.000000779 -0.000000144 -0.000000484 13 6 -0.000000257 -0.000000226 -0.000000269 14 6 -0.000000258 0.000000048 -0.000000121 15 6 -0.000000239 0.000000296 0.000000062 16 6 -0.000000461 0.000000558 0.000000109 17 6 -0.000000428 0.000000817 0.000000263 18 6 -0.000000164 0.000000797 0.000000410 19 6 0.000000040 0.000000516 0.000000333 20 6 0.000000050 0.000000323 0.000000214 21 6 0.000000003 -0.000000012 -0.000000033 22 6 -0.000000018 -0.000000089 -0.000000028 23 6 -0.000000123 -0.000000163 -0.000000159 24 6 0.000000191 -0.000000176 0.000000002 25 6 0.000000434 -0.000000232 0.000000070 26 6 0.000000387 -0.000000300 0.000000014 27 6 0.000000623 -0.000000371 0.000000091 28 6 0.000000919 -0.000000348 0.000000253 29 6 0.000000975 -0.000000274 0.000000309 30 6 0.000000731 -0.000000224 0.000000223 31 6 0.000001154 -0.000000394 0.000000367 32 1 -0.000000695 -0.000000021 -0.000000358 33 1 -0.000000890 -0.000000192 -0.000000555 34 1 -0.000000685 0.000000562 -0.000000007 35 1 -0.000000140 0.000000992 0.000000529 36 1 0.000000217 -0.000000031 0.000000093 37 1 -0.000000220 -0.000000194 -0.000000225 38 1 0.000000157 -0.000000312 -0.000000104 39 1 0.000000584 -0.000000410 0.000000050 40 1 0.000001196 -0.000000267 0.000000436 41 1 0.000000770 -0.000000172 0.000000281 42 1 -0.000000031 -0.000000289 -0.000000191 43 1 -0.000000284 -0.000000411 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 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 Trust test= 0.00D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 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 --- 0.00066 0.00339 0.00433 0.00558 0.00854 Eigenvalues --- 0.01237 0.01467 0.01484 0.01622 0.01734 Eigenvalues --- 0.01758 0.01774 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02075 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02142 0.02160 0.02166 0.02234 Eigenvalues --- 0.02252 0.02321 0.02386 0.02427 0.02447 Eigenvalues --- 0.02504 0.03760 0.04645 0.04852 0.05485 Eigenvalues --- 0.05762 0.06357 0.06455 0.07229 0.07558 Eigenvalues --- 0.07817 0.08187 0.09461 0.12291 0.12909 Eigenvalues --- 0.14986 0.15351 0.15793 0.15939 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16103 Eigenvalues --- 0.16228 0.17255 0.19128 0.19790 0.22041 Eigenvalues --- 0.22615 0.22816 0.23058 0.23354 0.23768 Eigenvalues --- 0.23994 0.24064 0.24382 0.24642 0.24916 Eigenvalues --- 0.25069 0.25105 0.25359 0.25737 0.25872 Eigenvalues --- 0.26582 0.28028 0.31113 0.33013 0.33527 Eigenvalues --- 0.34422 0.34630 0.35024 0.35100 0.35286 Eigenvalues --- 0.35384 0.35403 0.35477 0.35568 0.35709 Eigenvalues --- 0.35915 0.35973 0.36191 0.36566 0.38771 Eigenvalues --- 0.39020 0.39824 0.40430 0.41302 0.41933 Eigenvalues --- 0.42481 0.42659 0.44120 0.44706 0.44948 Eigenvalues --- 0.45324 0.45891 0.46092 0.46111 0.47917 Eigenvalues --- 0.48164 0.49556 0.50470 0.50613 0.50975 Eigenvalues --- 0.52306 0.52981 0.53483 0.54532 0.55251 Eigenvalues --- 0.58680 0.64685 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.58101019D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.55404931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 -0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 -0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 -0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 -0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 -0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 -0.00000 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-3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12817 -0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 -0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 -0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 0.00000 -0.00000 -0.00000 0.12361 D46 -3.01612 -0.00000 0.00000 -0.00000 -0.00000 -3.01612 D47 -1.91166 -0.00000 0.00000 -0.00000 -0.00000 -1.91166 D48 1.23180 -0.00000 0.00000 -0.00000 -0.00000 1.23180 D49 2.26538 -0.00000 0.00000 -0.00000 -0.00000 2.26537 D50 -0.87435 -0.00000 0.00000 -0.00000 -0.00000 -0.87435 D51 -3.11089 -0.00000 0.00000 -0.00000 -0.00000 -3.11089 D52 -0.02493 -0.00000 0.00000 -0.00000 -0.00000 -0.02493 D53 -0.01961 -0.00000 0.00000 -0.00000 -0.00000 -0.01961 D54 3.06634 -0.00000 0.00000 -0.00000 -0.00000 3.06634 D55 0.05218 -0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D57 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D58 0.06177 0.00000 0.00000 0.00000 0.00000 0.06177 D59 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 0.00000 0.00000 -3.13777 D63 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09384 -0.00000 0.00000 -0.00003 -0.00003 -3.09387 D80 0.04793 -0.00000 0.00000 -0.00003 -0.00003 0.04790 D81 0.05723 -0.00000 0.00000 -0.00003 -0.00003 0.05720 D82 -3.08419 -0.00000 0.00000 -0.00003 -0.00003 -3.08422 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.433775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178041 5.330328 7.730188 2 9 0 -0.352886 7.443756 1.380232 3 9 0 2.909353 10.176698 4.807712 4 8 0 2.680717 5.922013 5.015105 5 1 0 1.731778 5.729104 4.975720 6 7 0 5.249967 6.054645 1.654328 7 7 0 4.961447 8.133732 2.521380 8 7 0 4.759886 7.181863 3.477079 9 7 0 1.859518 7.716620 8.755529 10 7 0 -0.060422 9.160755 15.994490 11 6 0 5.251102 7.404962 1.454615 12 6 0 4.933687 5.954635 2.936065 13 6 0 4.386121 7.547837 4.828832 14 6 0 2.869998 7.325268 5.116769 15 6 0 1.982091 8.111181 4.083440 16 6 0 1.173056 7.414085 3.175819 17 6 0 0.426726 8.133047 2.249152 18 6 0 0.412352 9.532052 2.231668 19 6 0 1.241752 10.210047 3.109650 20 6 0 2.015703 9.506579 3.993984 21 6 0 2.515130 7.838555 6.464243 22 6 0 2.177204 7.115188 7.594543 23 6 0 1.755416 5.489081 9.366637 24 6 0 1.630073 6.836783 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078471 6.424706 12.165526 27 6 0 0.736584 6.894724 13.426845 28 6 0 0.579617 8.274766 13.639078 29 6 0 0.769868 9.174098 12.575569 30 6 0 1.111196 8.693867 11.318847 31 6 0 0.226516 8.763801 14.938802 32 1 0 5.477153 7.862368 0.501129 33 1 0 4.820139 5.044641 3.505978 34 1 0 1.146717 6.332541 3.137035 35 1 0 -0.286025 10.036843 1.565670 36 1 0 2.515929 8.915211 6.590328 37 1 0 1.611053 4.610614 9.979315 38 1 0 1.198636 5.356431 12.026108 39 1 0 0.591950 6.201116 14.247270 40 1 0 0.649121 10.238954 12.739773 41 1 0 1.258398 9.382220 10.495502 42 1 0 4.637842 8.596675 4.964917 43 1 0 4.954805 6.938735 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495929 4.603912 0.969150 0.000000 6 N 6.846710 5.778989 5.693297 4.232429 4.849255 7 N 6.537439 5.479089 3.689460 4.038823 4.715589 8 N 5.308771 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379848 14.717681 11.618765 11.770733 11.679105 11 C 7.289076 5.604615 4.940604 4.634987 5.252839 12 C 5.564797 5.708411 5.042501 3.065835 3.803062 13 C 4.267415 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400321 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091697 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488130 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097480 4.931830 4.898347 25 C 4.010745 9.850068 7.099972 6.395080 6.338277 26 C 4.698823 10.927480 8.459729 7.344958 7.252861 27 C 6.080874 12.108231 9.475323 8.688106 8.588981 28 C 6.792618 12.322315 9.329419 9.182754 9.102837 29 C 6.343125 11.383771 8.119250 8.449143 8.399462 30 C 5.032894 10.123358 6.915710 7.062842 7.029239 31 C 8.219568 13.634993 10.575107 10.610307 10.523222 32 H 8.339944 5.910788 5.522352 5.653407 6.212939 33 H 4.990617 6.085616 5.628821 2.761227 3.488066 34 H 4.813016 2.563194 4.547042 2.459439 2.021681 35 H 8.137825 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428586 9.264338 7.707941 5.244743 5.128504 38 H 4.406227 10.958960 8.846851 7.188227 7.080331 39 H 6.763602 12.961386 10.501471 9.469621 9.353269 40 H 7.178311 11.741223 8.248038 9.079309 9.043861 41 H 4.991045 9.457379 5.975601 6.635569 6.636064 42 H 4.936231 6.251923 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975713 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813316 14.343736 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690322 12.130398 16 C 4.558971 3.911277 3.606942 5.629913 12.995793 17 C 5.285568 4.542885 4.603133 6.675272 13.792310 18 C 5.985666 4.767965 5.096615 6.924655 13.775944 19 C 5.954085 4.300381 4.656412 6.202803 12.992912 20 C 5.277339 3.568007 3.633460 5.089270 12.183679 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875919 4.860885 1.345561 8.930309 23 C 8.485956 8.008143 6.824899 2.312190 7.791462 24 C 8.898995 8.060811 7.015370 1.344613 6.877573 25 C 10.322794 9.370666 8.380608 2.445976 5.401906 26 C 11.314752 10.536025 9.466532 3.729230 4.841900 27 C 12.636001 11.760688 10.736259 4.874185 3.516093 28 C 13.052790 11.950880 11.042433 5.079244 2.596649 29 C 12.209659 10.942505 10.132708 4.231345 3.518320 30 C 10.839642 9.619439 8.780229 2.843518 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592613 14.025876 34 H 4.371763 4.263272 3.727193 5.830201 13.220065 35 H 6.820042 5.663141 6.104556 7.853717 14.457153 36 H 6.326286 4.811195 4.210957 2.560390 9.753776 37 H 9.199583 8.902712 7.668477 3.347635 7.725279 38 H 11.156818 10.593016 9.439311 4.087045 5.639695 39 H 13.427612 12.661912 11.590107 5.836326 3.498260 40 H 12.710756 11.289096 10.584976 4.868411 3.501306 41 H 10.255327 8.880198 8.146180 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781457 12.001806 43 H 3.991095 3.241967 2.081443 4.534018 11.810566 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426407 4.041018 3.615816 2.579688 1.401519 17 C 4.943278 5.052725 4.761725 3.852962 2.405047 18 C 5.342455 5.808319 5.145212 4.385628 2.812830 19 C 5.165514 5.636405 4.464303 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581368 3.654848 23 C 8.859487 7.188213 5.634781 4.761854 5.902453 24 C 9.065504 7.620276 5.681628 4.817335 5.814955 25 C 10.430714 9.046887 7.002408 6.188812 7.092513 26 C 11.536697 10.013322 8.125826 7.328407 8.305470 27 C 12.805292 11.338250 9.363306 8.590354 9.504224 28 C 13.078244 11.785390 9.624881 8.875649 9.659395 29 C 12.119692 10.982822 8.702525 7.966330 8.643814 30 C 10.775118 9.611757 7.359267 6.590312 7.310888 31 C 14.453934 13.195248 10.999653 10.272765 11.015754 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405724 4.218015 34 H 4.563617 3.811082 3.851345 2.806163 2.181076 35 H 6.131794 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902762 6.546430 5.709521 6.866802 38 H 11.505452 9.845676 8.170868 7.376227 8.443246 39 H 13.667808 12.118366 10.242869 9.477303 10.434763 40 H 12.512575 11.524999 9.153702 8.457662 9.013120 41 H 10.079131 9.077510 6.727463 5.979889 6.576762 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020388 4.301019 3.022237 22 C 4.541230 5.716067 6.141365 5.528787 4.325374 23 C 6.509301 7.708085 8.310067 7.855015 6.713676 24 C 6.611407 7.702763 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176498 8.493999 7.468917 26 C 9.044482 10.083535 10.429806 9.816535 8.783533 27 C 10.273450 11.250346 11.506199 10.848552 9.871008 28 C 10.515357 11.391834 11.477706 10.726257 9.828914 29 C 9.571599 10.384432 10.356266 9.534123 8.677918 30 C 8.243214 9.112760 9.152473 8.349058 7.425110 31 C 11.877939 12.706894 12.731693 11.960400 11.114943 32 H 5.087256 5.351230 5.606676 5.500419 5.185084 33 H 4.361706 5.515427 6.417890 6.296297 5.292627 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086374 10.192856 10.676380 10.151978 9.077794 39 H 11.152847 12.153786 12.470048 11.854972 10.866602 40 H 9.986171 10.702217 10.534517 9.648385 8.882159 41 H 7.580145 8.381790 8.308381 7.432119 6.546657 42 H 4.074816 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775684 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065848 11.412088 33 H 4.676575 5.290429 6.628528 7.233768 8.680764 34 H 3.900122 4.641532 6.315843 6.645871 8.019265 35 H 6.055986 7.137988 9.257684 8.990619 10.031717 36 H 1.084014 2.088843 4.474890 3.881172 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495923 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110701 5.916383 7.111124 43 H 2.761352 3.462320 5.197937 5.366289 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548842 13.801575 14.027175 13.025793 11.695127 33 H 9.533753 10.886774 11.449693 10.757072 9.386908 34 H 9.029220 10.313314 10.695174 9.864197 8.515819 35 H 11.281238 12.312844 12.231984 11.094013 9.943856 36 H 6.273097 7.347544 7.337872 6.240102 4.937729 37 H 2.890345 4.226975 5.280506 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320778 9.472100 9.581956 8.556674 7.267675 43 H 7.697612 8.948494 9.306037 8.489951 7.162819 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084681 5.295380 3.910094 0.000000 35 H 13.443363 6.251064 7.399985 4.271275 0.000000 36 H 8.658023 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238142 7.070886 10.189813 38 H 4.586826 12.546337 9.263105 8.942656 11.555571 39 H 2.679387 14.682689 11.601309 11.124854 13.278051 40 H 2.681492 13.369460 11.386012 10.378837 11.214987 41 H 4.603275 10.954238 8.964042 7.966182 9.086015 42 H 10.907159 4.600984 3.844306 4.544822 6.154139 43 H 10.682598 5.144554 2.779013 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629320 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561475 6.342212 4.964908 4.310447 0.000000 41 H 4.129149 4.812384 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496337 10.405289 8.891309 43 H 3.311821 6.029278 7.664604 9.771445 9.018770 41 42 43 41 H 0.000000 42 H 6.528790 0.000000 43 H 6.651316 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267607283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3030 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1968 1851. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000346 -0.000000086 -0.000000211 2 9 -0.000000669 0.000001030 0.000000283 3 9 0.000000268 0.000000057 0.000000168 4 8 -0.000000560 0.000000078 -0.000000213 5 1 -0.000000567 0.000000281 -0.000000129 6 7 -0.000000901 -0.000000096 -0.000000487 7 7 -0.000000397 -0.000000128 -0.000000290 8 7 -0.000000489 -0.000000184 -0.000000322 9 7 0.000000248 -0.000000148 0.000000042 10 7 0.000001361 -0.000000447 0.000000422 11 6 -0.000000678 -0.000000036 -0.000000403 12 6 -0.000000781 -0.000000159 -0.000000488 13 6 -0.000000250 -0.000000240 -0.000000252 14 6 -0.000000247 0.000000023 -0.000000090 15 6 -0.000000216 0.000000328 0.000000093 16 6 -0.000000488 0.000000564 0.000000074 17 6 -0.000000457 0.000000734 0.000000235 18 6 -0.000000170 0.000000779 0.000000372 19 6 0.000000108 0.000000606 0.000000407 20 6 0.000000004 0.000000303 0.000000194 21 6 -0.000000016 -0.000000044 -0.000000007 22 6 -0.000000013 -0.000000029 -0.000000066 23 6 -0.000000119 -0.000000146 -0.000000155 24 6 0.000000169 -0.000000168 -0.000000017 25 6 0.000000439 -0.000000238 0.000000087 26 6 0.000000391 -0.000000299 -0.000000003 27 6 0.000000632 -0.000000344 0.000000111 28 6 0.000000918 -0.000000345 0.000000245 29 6 0.000000957 -0.000000282 0.000000318 30 6 0.000000728 -0.000000232 0.000000235 31 6 0.000001169 -0.000000413 0.000000323 32 1 -0.000000692 -0.000000019 -0.000000365 33 1 -0.000000892 -0.000000173 -0.000000556 34 1 -0.000000684 0.000000566 0.000000002 35 1 -0.000000164 0.000000998 0.000000514 36 1 0.000000228 -0.000000041 0.000000079 37 1 -0.000000217 -0.000000188 -0.000000226 38 1 0.000000171 -0.000000307 -0.000000104 39 1 0.000000590 -0.000000406 0.000000048 40 1 0.000001190 -0.000000280 0.000000433 41 1 0.000000761 -0.000000174 0.000000278 42 1 -0.000000027 -0.000000292 -0.000000189 43 1 -0.000000289 -0.000000403 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000436 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 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= 2.91D-11 DEPred=-1.43D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00066 0.00335 0.00434 0.00564 0.00851 Eigenvalues --- 0.01236 0.01467 0.01484 0.01622 0.01734 Eigenvalues --- 0.01757 0.01775 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02074 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02144 0.02160 0.02166 0.02237 Eigenvalues --- 0.02258 0.02322 0.02386 0.02427 0.02447 Eigenvalues --- 0.02504 0.03764 0.04643 0.04852 0.05485 Eigenvalues --- 0.05763 0.06346 0.06453 0.07222 0.07553 Eigenvalues --- 0.07815 0.08187 0.09460 0.12298 0.12910 Eigenvalues --- 0.14986 0.15334 0.15792 0.15937 0.15982 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16103 Eigenvalues --- 0.16226 0.17271 0.19135 0.19778 0.22040 Eigenvalues --- 0.22613 0.22815 0.23057 0.23348 0.23768 Eigenvalues --- 0.23995 0.24069 0.24385 0.24639 0.24917 Eigenvalues --- 0.25070 0.25103 0.25363 0.25741 0.25878 Eigenvalues --- 0.26578 0.28028 0.31110 0.33016 0.33530 Eigenvalues --- 0.34421 0.34627 0.35024 0.35097 0.35286 Eigenvalues --- 0.35385 0.35403 0.35477 0.35568 0.35709 Eigenvalues --- 0.35915 0.35974 0.36185 0.36566 0.38757 Eigenvalues --- 0.39024 0.39826 0.40434 0.41304 0.41935 Eigenvalues --- 0.42492 0.42683 0.44116 0.44707 0.44948 Eigenvalues --- 0.45326 0.45895 0.46096 0.46112 0.47902 Eigenvalues --- 0.48151 0.49547 0.50473 0.50609 0.50967 Eigenvalues --- 0.52304 0.52982 0.53499 0.54529 0.55264 Eigenvalues --- 0.58674 0.64683 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.16509952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.57851011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 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0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.974292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178025 5.330329 7.730185 2 9 0 -0.352880 7.443778 1.380222 3 9 0 2.909365 10.176698 4.807714 4 8 0 2.680704 5.922014 5.015103 5 1 0 1.731763 5.729110 4.975716 6 7 0 5.249965 6.054632 1.654334 7 7 0 4.961452 8.133720 2.521385 8 7 0 4.759884 7.181852 3.477083 9 7 0 1.859513 7.716622 8.755529 10 7 0 -0.060414 9.160749 15.994494 11 6 0 5.251106 7.404949 1.454620 12 6 0 4.933681 5.954623 2.936070 13 6 0 4.386117 7.547828 4.828836 14 6 0 2.869992 7.325267 5.116769 15 6 0 1.982092 8.111187 4.083438 16 6 0 1.173056 7.414096 3.175814 17 6 0 0.426733 8.133064 2.249145 18 6 0 0.412368 9.532069 2.231662 19 6 0 1.241769 10.210058 3.109647 20 6 0 2.015713 9.506585 3.993983 21 6 0 2.515125 7.838555 6.464242 22 6 0 2.177195 7.115189 7.594541 23 6 0 1.755403 5.489082 9.366634 24 6 0 1.630067 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094963 26 6 0 1.078521 6.424709 12.165538 27 6 0 0.736637 6.894726 13.426858 28 6 0 0.579620 8.274764 13.639080 29 6 0 0.769821 9.174093 12.575561 30 6 0 1.111147 8.693864 11.318837 31 6 0 0.226522 8.763797 14.938806 32 1 0 5.477162 7.862354 0.501135 33 1 0 4.820127 5.044630 3.505982 34 1 0 1.146711 6.332552 3.137029 35 1 0 -0.286004 10.036864 1.565662 36 1 0 2.515928 8.915211 6.590327 37 1 0 1.611034 4.610616 9.979311 38 1 0 1.198728 5.356438 12.026127 39 1 0 0.592043 6.201119 14.247292 40 1 0 0.649036 10.238946 12.739757 41 1 0 1.258310 9.382215 10.495483 42 1 0 4.637844 8.596665 4.964921 43 1 0 4.954796 6.938722 5.535067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155010 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495931 4.603912 0.969150 0.000000 6 N 6.846707 5.778991 5.693298 4.232430 4.849256 7 N 6.537436 5.479087 3.689460 4.038823 4.715589 8 N 5.308768 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704821 4.768586 4.229155 4.272412 10 N 9.379847 14.717692 11.618769 11.770733 11.679106 11 C 7.289074 5.604615 4.940605 4.634987 5.252840 12 C 5.564794 5.708413 5.042502 3.065836 3.803064 13 C 4.267412 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108262 2.356589 3.648265 2.807542 2.528038 17 C 6.400324 1.355706 4.109279 4.197577 3.862160 18 C 7.141843 2.381494 3.645076 5.091698 4.871666 19 C 6.785109 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790007 6.717664 4.204202 2.886293 2.996310 23 C 1.697580 8.488137 6.639964 4.469836 4.397538 24 C 2.575571 8.619071 6.097479 4.931830 4.898349 25 C 4.010745 9.850077 7.099973 6.395079 6.338279 26 C 4.698822 10.927508 8.459727 7.344958 7.252870 27 C 6.080873 12.108259 9.475322 8.688106 8.588989 28 C 6.792617 12.322325 9.329421 9.182754 9.102839 29 C 6.343124 11.383762 8.119256 8.449143 8.399457 30 C 5.032894 10.123347 6.915715 7.062841 7.029233 31 C 8.219567 13.635004 10.575111 10.610307 10.523224 32 H 8.339942 5.910786 5.522354 5.653407 6.212940 33 H 4.990613 6.085620 5.628822 2.761228 3.488069 34 H 4.813018 2.563194 4.547042 2.459439 2.021682 35 H 8.137829 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264346 7.707941 5.244742 5.128506 38 H 4.406225 10.959004 8.846846 7.188226 7.080347 39 H 6.763601 12.961426 10.501468 9.469621 9.353282 40 H 7.178311 11.741202 8.248046 9.079309 9.043852 41 H 4.991045 9.457349 5.975610 6.635568 6.636050 42 H 4.936228 6.251923 2.347096 3.314615 4.082682 43 H 3.887921 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975711 6.046497 0.000000 10 N 15.604111 14.415221 13.558646 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578929 12 C 1.323965 2.218378 1.352403 6.813315 14.343733 13 C 3.612939 2.449206 1.449440 4.672380 12.126215 14 C 4.389446 3.429842 2.506158 3.796683 11.414079 15 C 4.561684 3.364090 2.991230 4.690324 12.130403 16 C 4.558972 3.911276 3.606942 5.629917 12.995800 17 C 5.285570 4.542883 4.603133 6.675276 13.792320 18 C 5.985668 4.767964 5.096615 6.924660 13.775955 19 C 5.954086 4.300381 4.656412 6.202807 12.992922 20 C 5.277340 3.568007 3.633461 5.089272 12.183685 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771467 5.875917 4.860884 1.345561 8.930309 23 C 8.485952 8.008140 6.824895 2.312190 7.791461 24 C 8.898992 8.060809 7.015366 1.344613 6.877573 25 C 10.322791 9.370663 8.380604 2.445976 5.401906 26 C 11.314739 10.536013 9.466517 3.729229 4.841900 27 C 12.635989 11.760677 10.736246 4.874185 3.516093 28 C 13.052787 11.950879 11.042430 5.079245 2.596649 29 C 12.209665 10.942513 10.132716 4.231347 3.518320 30 C 10.839649 9.619448 8.780238 2.843520 4.842758 31 C 14.458622 13.304469 12.426786 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592611 14.025871 34 H 4.371764 4.263270 3.727193 5.830204 13.220071 35 H 6.820044 5.663140 6.104556 7.853722 14.457166 36 H 6.326286 4.811196 4.210957 2.560390 9.753778 37 H 9.199579 8.902709 7.668474 3.347634 7.725275 38 H 11.156796 10.592994 9.439287 4.087043 5.639695 39 H 13.427594 12.661895 11.590088 5.836325 3.498260 40 H 12.710769 11.289111 10.584991 4.868413 3.501306 41 H 10.255342 8.880217 8.146199 2.482557 5.659258 42 H 4.218603 2.507970 2.056757 4.781454 12.001804 43 H 3.991094 3.241967 2.081443 4.534013 11.810561 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041020 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342455 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618766 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565899 2.581367 3.654849 23 C 8.859484 7.188208 5.634777 4.761853 5.902456 24 C 9.065502 7.620272 5.681624 4.817334 5.814958 25 C 10.430711 9.046883 7.002404 6.188812 7.092516 26 C 11.536685 10.013307 8.125810 7.328405 8.305479 27 C 12.805282 11.338237 9.363292 8.590352 9.504232 28 C 13.078243 11.785387 9.624877 8.875649 9.659399 29 C 12.119699 10.982828 8.702533 7.966333 8.643814 30 C 10.775126 9.611764 7.359276 6.590315 7.310886 31 C 14.453933 13.195245 10.999650 10.272766 11.015759 32 H 1.081413 3.140656 4.474181 5.328215 5.011021 33 H 3.156728 1.079714 2.864316 3.405725 4.218017 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681363 7.902759 6.546427 5.709521 6.866804 38 H 11.505430 9.845651 8.170841 7.376222 8.443258 39 H 13.667791 12.118347 10.242848 9.477300 10.434775 40 H 12.512590 11.525012 9.153719 8.457667 9.013116 41 H 10.079147 9.077526 6.727485 5.979894 6.576754 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541232 5.716070 6.141367 5.528789 4.325375 23 C 6.509306 7.708091 8.310073 7.855019 6.713678 24 C 6.611412 7.702769 8.075524 7.454678 6.353218 25 C 7.920355 8.923437 9.176506 8.494005 7.468921 26 C 9.044499 10.083559 10.429829 9.816551 8.783541 27 C 10.273466 11.250369 11.506221 10.848568 9.871017 28 C 10.515363 11.391843 11.477717 10.726265 9.828919 29 C 9.571595 10.384427 10.356261 9.534122 8.677919 30 C 8.243207 9.112752 9.152466 8.349054 7.425109 31 C 11.877946 12.706904 12.731704 11.960409 11.114949 32 H 5.087256 5.351230 5.606676 5.500419 5.185085 33 H 4.361709 5.515430 6.417892 6.296299 5.292629 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371493 8.577044 9.256542 8.870310 7.743283 38 H 9.086400 10.192890 10.676413 10.152000 9.077804 39 H 11.152870 12.153817 12.470079 11.854993 10.866613 40 H 9.986159 10.702201 10.534502 9.648377 8.882158 41 H 7.580127 8.381766 8.308358 7.432104 6.546651 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047112 4.751616 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280952 2.805258 29 C 6.494456 5.570488 4.984766 3.769470 2.428635 30 C 5.125407 4.183187 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859036 9.903585 10.065846 11.412086 33 H 4.676576 5.290427 6.628523 7.233763 8.680759 34 H 3.900122 4.641534 6.315848 6.645876 8.019270 35 H 6.055986 7.137991 9.257691 8.990626 10.031727 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231242 4.867192 2.720365 2.752456 2.169678 39 H 8.182622 6.899806 5.067665 4.662866 3.411186 40 H 6.973252 6.210183 5.929858 4.636716 3.411771 41 H 4.495929 3.794631 4.083857 2.679366 2.152533 42 H 2.707144 3.894157 6.110696 5.916379 7.111120 43 H 2.761352 3.462317 5.197930 5.366282 6.681122 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548831 13.801565 14.027174 13.025800 11.695135 33 H 9.533737 10.886759 11.449688 10.757077 9.386914 34 H 9.029237 10.313330 10.695180 9.864192 8.515812 35 H 11.281266 12.312871 12.231996 11.094007 9.943848 36 H 6.273095 7.347543 7.337873 6.240107 4.937734 37 H 2.890344 4.226973 5.280502 5.317281 4.326330 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320760 9.472084 9.581954 8.556685 7.267688 43 H 7.697588 8.948472 9.306030 8.489961 7.162831 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870232 4.171375 0.000000 34 H 12.084686 5.295379 3.910097 0.000000 35 H 13.443376 6.251064 7.399988 4.271275 0.000000 36 H 8.658026 6.852421 5.459296 4.524395 5.861415 37 H 6.615313 10.740418 7.238138 7.070891 10.189819 38 H 4.586827 12.546317 9.263079 8.942683 11.555611 39 H 2.679387 14.682674 11.601289 11.124877 13.278089 40 H 2.681492 13.369475 11.386023 10.378824 11.214969 41 H 4.603275 10.954255 8.964057 7.966163 9.085988 42 H 10.907157 4.600984 3.844305 4.544822 6.154138 43 H 10.682592 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629314 2.217138 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561482 6.342208 4.964909 4.310447 0.000000 41 H 4.129158 4.812380 4.307354 4.963804 2.478299 42 H 2.691829 7.084791 8.496306 10.405265 8.891330 43 H 3.311821 6.029272 7.664563 9.771414 9.018792 41 42 43 41 H 0.000000 42 H 6.528818 0.000000 43 H 6.651346 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266656249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000041 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2515 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2692 596. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 -0.000000336 -0.000000082 -0.000000234 2 9 -0.000000675 0.000001024 0.000000276 3 9 0.000000220 0.000000041 0.000000144 4 8 -0.000000541 0.000000087 -0.000000236 5 1 -0.000000592 0.000000267 -0.000000132 6 7 -0.000000921 -0.000000096 -0.000000515 7 7 -0.000000418 -0.000000093 -0.000000263 8 7 -0.000000467 -0.000000169 -0.000000365 9 7 0.000000233 -0.000000107 0.000000041 10 7 0.000001364 -0.000000449 0.000000419 11 6 -0.000000666 -0.000000090 -0.000000348 12 6 -0.000000782 -0.000000147 -0.000000482 13 6 -0.000000251 -0.000000217 -0.000000275 14 6 -0.000000259 0.000000035 -0.000000107 15 6 -0.000000244 0.000000320 0.000000054 16 6 -0.000000453 0.000000546 0.000000120 17 6 -0.000000433 0.000000797 0.000000264 18 6 -0.000000178 0.000000803 0.000000404 19 6 0.000000055 0.000000540 0.000000350 20 6 0.000000088 0.000000319 0.000000228 21 6 -0.000000003 0.000000006 -0.000000014 22 6 -0.000000014 -0.000000092 -0.000000037 23 6 -0.000000125 -0.000000168 -0.000000159 24 6 0.000000211 -0.000000170 -0.000000004 25 6 0.000000427 -0.000000230 0.000000067 26 6 0.000000384 -0.000000301 0.000000036 27 6 0.000000615 -0.000000344 0.000000097 28 6 0.000000915 -0.000000336 0.000000268 29 6 0.000000976 -0.000000296 0.000000335 30 6 0.000000723 -0.000000210 0.000000238 31 6 0.000001173 -0.000000421 0.000000296 32 1 -0.000000696 -0.000000020 -0.000000355 33 1 -0.000000888 -0.000000191 -0.000000561 34 1 -0.000000683 0.000000560 -0.000000006 35 1 -0.000000141 0.000000997 0.000000524 36 1 0.000000216 -0.000000043 0.000000093 37 1 -0.000000223 -0.000000196 -0.000000225 38 1 0.000000155 -0.000000313 -0.000000104 39 1 0.000000586 -0.000000409 0.000000043 40 1 0.000001198 -0.000000274 0.000000431 41 1 0.000000771 -0.000000173 0.000000280 42 1 -0.000000035 -0.000000293 -0.000000192 43 1 -0.000000287 -0.000000411 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000436 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 0.000000009 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= -3.23D-11 DEPred=-2.97D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00066 0.00336 0.00434 0.00555 0.00853 Eigenvalues --- 0.01237 0.01467 0.01484 0.01621 0.01735 Eigenvalues --- 0.01758 0.01775 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02142 0.02160 0.02166 0.02236 Eigenvalues --- 0.02253 0.02321 0.02386 0.02427 0.02447 Eigenvalues --- 0.02504 0.03763 0.04644 0.04852 0.05483 Eigenvalues --- 0.05763 0.06360 0.06457 0.07224 0.07552 Eigenvalues --- 0.07815 0.08186 0.09462 0.12300 0.12908 Eigenvalues --- 0.14957 0.15358 0.15791 0.15936 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16103 Eigenvalues --- 0.16230 0.17262 0.19126 0.19804 0.22040 Eigenvalues --- 0.22616 0.22809 0.23057 0.23335 0.23768 Eigenvalues --- 0.23993 0.24071 0.24381 0.24632 0.24916 Eigenvalues --- 0.25070 0.25105 0.25368 0.25739 0.25875 Eigenvalues --- 0.26582 0.28043 0.31117 0.33021 0.33530 Eigenvalues --- 0.34423 0.34628 0.35024 0.35098 0.35286 Eigenvalues --- 0.35385 0.35403 0.35478 0.35568 0.35710 Eigenvalues --- 0.35915 0.35973 0.36190 0.36565 0.38767 Eigenvalues --- 0.39030 0.39829 0.40435 0.41299 0.41935 Eigenvalues --- 0.42491 0.42644 0.44121 0.44703 0.44946 Eigenvalues --- 0.45322 0.45895 0.46095 0.46112 0.47905 Eigenvalues --- 0.48143 0.49544 0.50471 0.50616 0.50972 Eigenvalues --- 0.52309 0.52981 0.53497 0.54527 0.55277 Eigenvalues --- 0.58682 0.64693 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.44069119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.64571311D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 -0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 -0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 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D27 -3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12816 -0.00000 0.00000 0.00000 0.00000 1.12816 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 -0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 -0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06669 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13035 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09382 -0.00000 0.00000 -0.00004 -0.00004 -3.09386 D80 0.04795 -0.00000 0.00000 -0.00003 -0.00003 0.04791 D81 0.05724 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.894466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178038 5.330328 7.730188 2 9 0 -0.352884 7.443761 1.380230 3 9 0 2.909356 10.176698 4.807712 4 8 0 2.680714 5.922014 5.015105 5 1 0 1.731774 5.729106 4.975719 6 7 0 5.249966 6.054642 1.654329 7 7 0 4.961448 8.133729 2.521381 8 7 0 4.759886 7.181861 3.477080 9 7 0 1.859517 7.716621 8.755529 10 7 0 -0.060420 9.160753 15.994490 11 6 0 5.251102 7.404959 1.454616 12 6 0 4.933686 5.954632 2.936066 13 6 0 4.386120 7.547836 4.828833 14 6 0 2.869997 7.325268 5.116769 15 6 0 1.982091 8.111182 4.083440 16 6 0 1.173056 7.414087 3.175818 17 6 0 0.426728 8.133051 2.249150 18 6 0 0.412356 9.532056 2.231667 19 6 0 1.241755 10.210050 3.109649 20 6 0 2.015706 9.506580 3.993983 21 6 0 2.515129 7.838555 6.464243 22 6 0 2.177203 7.115188 7.594543 23 6 0 1.755413 5.489081 9.366636 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269222 7.314872 11.094963 26 6 0 1.078481 6.424707 12.165529 27 6 0 0.736595 6.894725 13.426848 28 6 0 0.579617 8.274766 13.639079 29 6 0 0.769858 9.174097 12.575568 30 6 0 1.111186 8.693867 11.318845 31 6 0 0.226517 8.763800 14.938803 32 1 0 5.477155 7.862365 0.501130 33 1 0 4.820135 5.044639 3.505978 34 1 0 1.146716 6.332543 3.137034 35 1 0 -0.286020 10.036848 1.565668 36 1 0 2.515929 8.915211 6.590327 37 1 0 1.611049 4.610615 9.979314 38 1 0 1.198655 5.356433 12.026112 39 1 0 0.591969 6.201116 14.247275 40 1 0 0.649103 10.238953 12.739770 41 1 0 1.258379 9.382219 10.495498 42 1 0 4.637842 8.596673 4.964918 43 1 0 4.954803 6.938732 5.535064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155007 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778989 5.693297 4.232429 4.849255 7 N 6.537438 5.479088 3.689460 4.038823 4.715589 8 N 5.308770 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704817 4.768585 4.229155 4.272412 10 N 9.379848 14.717683 11.618766 11.770733 11.679105 11 C 7.289075 5.604615 4.940604 4.634987 5.252839 12 C 5.564796 5.708410 5.042501 3.065835 3.803062 13 C 4.267414 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108260 2.356589 3.648264 2.807542 2.528037 17 C 6.400321 1.355706 4.109279 4.197576 3.862160 18 C 7.141840 2.381494 3.645076 5.091697 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488131 6.639965 4.469836 4.397536 24 C 2.575571 8.619065 6.097479 4.931830 4.898347 25 C 4.010745 9.850070 7.099973 6.395080 6.338277 26 C 4.698823 10.927486 8.459729 7.344958 7.252863 27 C 6.080874 12.108237 9.475323 8.688106 8.588983 28 C 6.792617 12.322317 9.329419 9.182754 9.102837 29 C 6.343125 11.383769 8.119251 8.449143 8.399461 30 C 5.032894 10.123356 6.915711 7.062841 7.029238 31 C 8.219568 13.634996 10.575108 10.610307 10.523223 32 H 8.339943 5.910787 5.522353 5.653407 6.212939 33 H 4.990615 6.085616 5.628821 2.761226 3.488066 34 H 4.813016 2.563194 4.547042 2.459438 2.021681 35 H 8.137826 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428587 9.264340 7.707941 5.244742 5.128505 38 H 4.406227 10.958969 8.846850 7.188226 7.080335 39 H 6.763602 12.961395 10.501470 9.469621 9.353272 40 H 7.178311 11.741219 8.248040 9.079309 9.043859 41 H 4.991045 9.457373 5.975603 6.635568 6.636061 42 H 4.936230 6.251923 2.347096 3.314615 4.082682 43 H 3.887925 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604113 14.415222 13.558648 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343736 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690322 12.130399 16 C 4.558971 3.911277 3.606942 5.629914 12.995794 17 C 5.285568 4.542885 4.603133 6.675273 13.792312 18 C 5.985666 4.767965 5.096615 6.924656 13.775946 19 C 5.954084 4.300381 4.656412 6.202804 12.992914 20 C 5.277339 3.568007 3.633460 5.089270 12.183680 21 C 5.813514 4.649491 3.793854 2.386355 9.960285 22 C 6.771467 5.875918 4.860885 1.345561 8.930309 23 C 8.485955 8.008142 6.824898 2.312190 7.791462 24 C 8.898994 8.060811 7.015369 1.344613 6.877573 25 C 10.322794 9.370665 8.380607 2.445976 5.401906 26 C 11.314749 10.536023 9.466529 3.729230 4.841900 27 C 12.635998 11.760685 10.736256 4.874185 3.516093 28 C 13.052790 11.950880 11.042432 5.079244 2.596649 29 C 12.209660 10.942507 10.132710 4.231345 3.518320 30 C 10.839643 9.619441 8.780231 2.843518 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245287 2.138267 6.592612 14.025874 34 H 4.371762 4.263271 3.727193 5.830201 13.220066 35 H 6.820041 5.663141 6.104556 7.853718 14.457156 36 H 6.326286 4.811196 4.210957 2.560390 9.753776 37 H 9.199581 8.902712 7.668476 3.347635 7.725278 38 H 11.156813 10.593012 9.439306 4.087045 5.639695 39 H 13.427608 12.661908 11.590103 5.836326 3.498260 40 H 12.710759 11.289099 10.584979 4.868412 3.501306 41 H 10.255330 8.880202 8.146184 2.482554 5.659257 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991095 3.241967 2.081443 4.534017 11.810565 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426407 4.041017 3.615816 2.579688 1.401519 17 C 4.943278 5.052725 4.761725 3.852962 2.405047 18 C 5.342454 5.808318 5.145212 4.385628 2.812830 19 C 5.165514 5.636405 4.464303 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454930 22 C 6.872520 5.535927 3.565901 2.581367 3.654848 23 C 8.859486 7.188211 5.634780 4.761853 5.902454 24 C 9.065504 7.620275 5.681627 4.817335 5.814955 25 C 10.430713 9.046886 7.002407 6.188812 7.092514 26 C 11.536694 10.013319 8.125823 7.328407 8.305472 27 C 12.805290 11.338247 9.363303 8.590354 9.504225 28 C 13.078244 11.785389 9.624880 8.875649 9.659395 29 C 12.119693 10.982823 8.702526 7.966331 8.643814 30 C 10.775120 9.611758 7.359269 6.590313 7.310888 31 C 14.453934 13.195247 10.999652 10.272765 11.015755 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405724 4.218015 34 H 4.563617 3.811082 3.851345 2.806163 2.181076 35 H 6.131794 6.766668 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196510 2.686248 37 H 9.681365 7.902761 6.546429 5.709521 6.866803 38 H 11.505447 9.845670 8.170863 7.376226 8.443249 39 H 13.667804 12.118362 10.242865 9.477302 10.434765 40 H 12.512578 11.525001 9.153706 8.457663 9.013119 41 H 10.079134 9.077513 6.727467 5.979890 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541231 5.716067 6.141365 5.528788 4.325374 23 C 6.509302 7.708086 8.310069 7.855016 6.713676 24 C 6.611408 7.702764 8.075519 7.454674 6.353216 25 C 7.920350 8.923431 9.176500 8.494001 7.468918 26 C 9.044485 10.083540 10.429811 9.816539 8.783535 27 C 10.273453 11.250351 11.506204 10.848555 9.871010 28 C 10.515358 11.391836 11.477709 10.726259 9.828915 29 C 9.571598 10.384431 10.356265 9.534123 8.677918 30 C 8.243212 9.112758 9.152472 8.349057 7.425110 31 C 11.877941 12.706896 12.731695 11.960402 11.114944 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361706 5.515427 6.417889 6.296297 5.292627 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926226 2.709417 37 H 7.371489 8.577039 9.256537 8.870307 7.743282 38 H 9.086379 10.192863 10.676387 10.151983 9.077796 39 H 11.152852 12.153792 12.470054 11.854977 10.866605 40 H 9.986169 10.702214 10.534514 9.648383 8.882159 41 H 7.580141 8.381785 8.308376 7.432116 6.546656 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494454 5.570487 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775683 6.641562 5.713803 4.238128 32 H 6.658294 7.859037 9.903587 10.065848 11.412088 33 H 4.676575 5.290428 6.628526 7.233766 8.680762 34 H 3.900122 4.641532 6.315844 6.645872 8.019266 35 H 6.055986 7.137989 9.257685 8.990621 10.031720 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231245 4.867194 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973249 6.210182 5.929860 4.636716 3.411771 41 H 4.495924 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916382 7.111123 43 H 2.761352 3.462319 5.197935 5.366287 6.681128 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548840 13.801573 14.027175 13.025794 11.695129 33 H 9.533749 10.886770 11.449691 10.757073 9.386909 34 H 9.029223 10.313317 10.695175 9.864196 8.515817 35 H 11.281244 12.312850 12.231987 11.094012 9.943855 36 H 6.273096 7.347544 7.337872 6.240103 4.937730 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320775 9.472097 9.581956 8.556676 7.267678 43 H 7.697607 8.948490 9.306035 8.489954 7.162822 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870236 4.171375 0.000000 34 H 12.084682 5.295380 3.910094 0.000000 35 H 13.443366 6.251064 7.399985 4.271275 0.000000 36 H 8.658024 6.852421 5.459296 4.524395 5.861415 37 H 6.615316 10.740420 7.238141 7.070887 10.189814 38 H 4.586826 12.546332 9.263099 8.942662 11.555580 39 H 2.679387 14.682686 11.601305 11.124858 13.278059 40 H 2.681492 13.369464 11.386014 10.378834 11.214983 41 H 4.603275 10.954242 8.964045 7.966178 9.086010 42 H 10.907159 4.600984 3.844306 4.544822 6.154138 43 H 10.682597 5.144554 2.779013 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629318 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561476 6.342211 4.964908 4.310447 0.000000 41 H 4.129151 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084794 8.496330 10.405284 8.891313 43 H 3.311821 6.029277 7.664595 9.771439 9.018775 41 42 43 41 H 0.000000 42 H 6.528796 0.000000 43 H 6.651322 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267645288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000032 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2056 754. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2925 232. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000345 -0.000000088 -0.000000215 2 9 -0.000000668 0.000001033 0.000000288 3 9 0.000000300 0.000000081 0.000000191 4 8 -0.000000553 0.000000083 -0.000000209 5 1 -0.000000577 0.000000274 -0.000000128 6 7 -0.000000897 -0.000000084 -0.000000504 7 7 -0.000000397 -0.000000152 -0.000000287 8 7 -0.000000490 -0.000000166 -0.000000308 9 7 0.000000253 -0.000000125 0.000000033 10 7 0.000001361 -0.000000449 0.000000420 11 6 -0.000000678 -0.000000040 -0.000000410 12 6 -0.000000780 -0.000000150 -0.000000488 13 6 -0.000000258 -0.000000248 -0.000000258 14 6 -0.000000243 0.000000054 -0.000000110 15 6 -0.000000225 0.000000294 0.000000087 16 6 -0.000000479 0.000000576 0.000000084 17 6 -0.000000441 0.000000790 0.000000241 18 6 -0.000000149 0.000000795 0.000000397 19 6 0.000000066 0.000000532 0.000000360 20 6 -0.000000039 0.000000300 0.000000171 21 6 -0.000000007 -0.000000051 -0.000000031 22 6 -0.000000018 -0.000000040 -0.000000051 23 6 -0.000000119 -0.000000160 -0.000000153 24 6 0.000000155 -0.000000177 -0.000000006 25 6 0.000000442 -0.000000234 0.000000091 26 6 0.000000388 -0.000000307 0.000000003 27 6 0.000000631 -0.000000339 0.000000113 28 6 0.000000913 -0.000000348 0.000000262 29 6 0.000000956 -0.000000280 0.000000322 30 6 0.000000732 -0.000000225 0.000000225 31 6 0.000001171 -0.000000413 0.000000320 32 1 -0.000000693 -0.000000021 -0.000000364 33 1 -0.000000893 -0.000000180 -0.000000550 34 1 -0.000000684 0.000000569 0.000000002 35 1 -0.000000152 0.000000986 0.000000529 36 1 0.000000227 -0.000000033 0.000000082 37 1 -0.000000217 -0.000000195 -0.000000219 38 1 0.000000172 -0.000000311 -0.000000108 39 1 0.000000589 -0.000000407 0.000000046 40 1 0.000001191 -0.000000276 0.000000432 41 1 0.000000762 -0.000000174 0.000000276 42 1 -0.000000024 -0.000000292 -0.000000188 43 1 -0.000000286 -0.000000405 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000436 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 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= -1.36D-11 DEPred=-1.89D-12 R= 7.20D+00 Trust test= 7.20D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00334 0.00435 0.00560 0.00851 Eigenvalues --- 0.01237 0.01467 0.01484 0.01621 0.01734 Eigenvalues --- 0.01757 0.01775 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02073 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02143 0.02160 0.02166 0.02237 Eigenvalues --- 0.02257 0.02322 0.02387 0.02427 0.02447 Eigenvalues --- 0.02505 0.03768 0.04643 0.04851 0.05483 Eigenvalues --- 0.05763 0.06345 0.06456 0.07217 0.07549 Eigenvalues --- 0.07816 0.08186 0.09462 0.12296 0.12906 Eigenvalues --- 0.14964 0.15343 0.15792 0.15935 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16103 Eigenvalues --- 0.16229 0.17270 0.19136 0.19780 0.22040 Eigenvalues --- 0.22616 0.22811 0.23057 0.23325 0.23769 Eigenvalues --- 0.23995 0.24074 0.24389 0.24633 0.24917 Eigenvalues --- 0.25071 0.25103 0.25372 0.25743 0.25884 Eigenvalues --- 0.26581 0.28046 0.31117 0.33030 0.33532 Eigenvalues --- 0.34423 0.34627 0.35025 0.35100 0.35286 Eigenvalues --- 0.35385 0.35404 0.35478 0.35568 0.35713 Eigenvalues --- 0.35916 0.35974 0.36185 0.36565 0.38765 Eigenvalues --- 0.39030 0.39831 0.40442 0.41299 0.41937 Eigenvalues --- 0.42489 0.42654 0.44120 0.44715 0.44946 Eigenvalues --- 0.45323 0.45896 0.46094 0.46113 0.47914 Eigenvalues --- 0.48139 0.49541 0.50473 0.50614 0.50967 Eigenvalues --- 0.52310 0.52984 0.53505 0.54530 0.55293 Eigenvalues --- 0.58680 0.64697 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.56048976D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.62117333D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.91121 -0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 -0.00000 0.00000 -0.00000 -0.00000 1.79193 D21 -0.32404 -0.00000 0.00000 -0.00000 -0.00000 -0.32404 D22 -2.39876 0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 -0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12816 0.00000 0.00000 -0.00000 -0.00000 1.12816 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 0.00000 0.00000 0.00000 0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 -0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 -0.00000 1.00953 D45 0.12361 0.00000 0.00000 0.00000 0.00000 0.12361 D46 -3.01612 0.00000 0.00000 0.00000 0.00000 -3.01612 D47 -1.91166 0.00000 0.00000 0.00000 0.00000 -1.91166 D48 1.23180 0.00000 0.00000 0.00000 0.00000 1.23180 D49 2.26538 0.00000 0.00000 0.00000 0.00000 2.26538 D50 -0.87435 0.00000 0.00000 0.00000 0.00000 -0.87435 D51 -3.11089 0.00000 0.00000 0.00000 0.00000 -3.11089 D52 -0.02493 0.00000 0.00000 0.00000 0.00000 -0.02493 D53 -0.01961 0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 0.00000 0.00000 0.00000 0.00000 3.06634 D55 0.05218 0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D57 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D58 0.06177 -0.00000 0.00000 -0.00000 -0.00000 0.06177 D59 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 -0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 0.00000 0.00000 -0.00000 -0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13035 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09386 0.00000 0.00000 0.00004 0.00004 -3.09382 D80 0.04791 0.00000 0.00000 0.00004 0.00004 0.04795 D81 0.05721 0.00000 0.00000 0.00004 0.00004 0.05725 D82 -3.08421 0.00000 0.00000 0.00004 0.00004 -3.08417 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 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=-1.933315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178025 5.330329 7.730185 2 9 0 -0.352880 7.443778 1.380222 3 9 0 2.909365 10.176698 4.807714 4 8 0 2.680703 5.922014 5.015103 5 1 0 1.731763 5.729111 4.975716 6 7 0 5.249965 6.054632 1.654334 7 7 0 4.961452 8.133720 2.521385 8 7 0 4.759884 7.181852 3.477083 9 7 0 1.859513 7.716621 8.755529 10 7 0 -0.060414 9.160750 15.994494 11 6 0 5.251106 7.404949 1.454620 12 6 0 4.933681 5.954623 2.936070 13 6 0 4.386117 7.547828 4.828836 14 6 0 2.869992 7.325267 5.116769 15 6 0 1.982092 8.111187 4.083438 16 6 0 1.173056 7.414096 3.175814 17 6 0 0.426733 8.133064 2.249145 18 6 0 0.412368 9.532069 2.231662 19 6 0 1.241769 10.210058 3.109647 20 6 0 2.015713 9.506585 3.993983 21 6 0 2.515125 7.838555 6.464242 22 6 0 2.177195 7.115189 7.594541 23 6 0 1.755403 5.489082 9.366634 24 6 0 1.630067 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094963 26 6 0 1.078521 6.424709 12.165538 27 6 0 0.736637 6.894726 13.426858 28 6 0 0.579620 8.274764 13.639080 29 6 0 0.769821 9.174093 12.575560 30 6 0 1.111147 8.693864 11.318837 31 6 0 0.226522 8.763797 14.938806 32 1 0 5.477163 7.862354 0.501135 33 1 0 4.820127 5.044630 3.505982 34 1 0 1.146711 6.332553 3.137029 35 1 0 -0.286004 10.036865 1.565662 36 1 0 2.515928 8.915211 6.590327 37 1 0 1.611034 4.610616 9.979311 38 1 0 1.198729 5.356438 12.026127 39 1 0 0.592044 6.201120 14.247292 40 1 0 0.649035 10.238946 12.739756 41 1 0 1.258309 9.382215 10.495483 42 1 0 4.637844 8.596665 4.964921 43 1 0 4.954796 6.938721 5.535067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155010 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495931 4.603912 0.969150 0.000000 6 N 6.846707 5.778991 5.693298 4.232430 4.849256 7 N 6.537436 5.479087 3.689460 4.038823 4.715589 8 N 5.308768 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704821 4.768586 4.229155 4.272412 10 N 9.379847 14.717692 11.618769 11.770733 11.679106 11 C 7.289074 5.604614 4.940605 4.634987 5.252840 12 C 5.564794 5.708413 5.042502 3.065836 3.803064 13 C 4.267412 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108262 2.356589 3.648264 2.807542 2.528038 17 C 6.400324 1.355706 4.109279 4.197577 3.862161 18 C 7.141843 2.381494 3.645076 5.091698 4.871666 19 C 6.785109 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086214 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790007 6.717664 4.204202 2.886293 2.996310 23 C 1.697580 8.488137 6.639965 4.469836 4.397538 24 C 2.575571 8.619071 6.097480 4.931830 4.898349 25 C 4.010745 9.850077 7.099973 6.395080 6.338279 26 C 4.698822 10.927509 8.459727 7.344958 7.252870 27 C 6.080873 12.108259 9.475322 8.688106 8.588989 28 C 6.792617 12.322325 9.329421 9.182754 9.102839 29 C 6.343124 11.383762 8.119255 8.449143 8.399457 30 C 5.032894 10.123347 6.915715 7.062841 7.029233 31 C 8.219567 13.635004 10.575110 10.610307 10.523224 32 H 8.339942 5.910786 5.522354 5.653407 6.212940 33 H 4.990613 6.085619 5.628822 2.761228 3.488069 34 H 4.813019 2.563194 4.547042 2.459439 2.021682 35 H 8.137829 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264346 7.707941 5.244743 5.128506 38 H 4.406226 10.959004 8.846846 7.188226 7.080347 39 H 6.763601 12.961426 10.501468 9.469621 9.353282 40 H 7.178311 11.741202 8.248046 9.079309 9.043851 41 H 4.991045 9.457349 5.975610 6.635568 6.636050 42 H 4.936228 6.251923 2.347096 3.314615 4.082682 43 H 3.887921 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042658 6.975711 6.046497 0.000000 10 N 15.604111 14.415221 13.558646 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578928 12 C 1.323965 2.218378 1.352403 6.813314 14.343733 13 C 3.612939 2.449206 1.449440 4.672380 12.126214 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561684 3.364090 2.991230 4.690324 12.130403 16 C 4.558972 3.911276 3.606942 5.629917 12.995800 17 C 5.285570 4.542883 4.603133 6.675277 13.792320 18 C 5.985668 4.767964 5.096615 6.924660 13.775955 19 C 5.954086 4.300381 4.656412 6.202807 12.992921 20 C 5.277340 3.568008 3.633461 5.089272 12.183685 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485952 8.008140 6.824895 2.312190 7.791461 24 C 8.898992 8.060809 7.015366 1.344613 6.877573 25 C 10.322791 9.370663 8.380604 2.445976 5.401906 26 C 11.314739 10.536013 9.466517 3.729229 4.841900 27 C 12.635989 11.760677 10.736246 4.874185 3.516093 28 C 13.052787 11.950879 11.042430 5.079245 2.596649 29 C 12.209665 10.942513 10.132716 4.231347 3.518320 30 C 10.839649 9.619448 8.780238 2.843520 4.842758 31 C 14.458622 13.304469 12.426786 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592611 14.025871 34 H 4.371764 4.263270 3.727193 5.830204 13.220071 35 H 6.820044 5.663140 6.104556 7.853722 14.457166 36 H 6.326287 4.811196 4.210957 2.560390 9.753778 37 H 9.199579 8.902709 7.668474 3.347634 7.725275 38 H 11.156796 10.592994 9.439287 4.087043 5.639695 39 H 13.427594 12.661895 11.590088 5.836325 3.498260 40 H 12.710769 11.289112 10.584991 4.868413 3.501306 41 H 10.255343 8.880217 8.146200 2.482557 5.659258 42 H 4.218603 2.507970 2.056757 4.781454 12.001804 43 H 3.991094 3.241967 2.081443 4.534013 11.810561 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342455 5.808320 5.145212 4.385628 2.812830 19 C 5.165515 5.636406 4.464303 3.873199 2.429323 20 C 4.618766 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565899 2.581367 3.654849 23 C 8.859484 7.188208 5.634777 4.761853 5.902456 24 C 9.065502 7.620272 5.681624 4.817334 5.814958 25 C 10.430711 9.046883 7.002404 6.188812 7.092516 26 C 11.536685 10.013307 8.125810 7.328405 8.305479 27 C 12.805282 11.338237 9.363292 8.590352 9.504232 28 C 13.078243 11.785387 9.624877 8.875649 9.659399 29 C 12.119699 10.982828 8.702533 7.966333 8.643814 30 C 10.775126 9.611764 7.359276 6.590315 7.310886 31 C 14.453933 13.195245 10.999650 10.272766 11.015759 32 H 1.081413 3.140656 4.474181 5.328215 5.011021 33 H 3.156728 1.079714 2.864316 3.405725 4.218017 34 H 4.563616 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681363 7.902759 6.546427 5.709521 6.866805 38 H 11.505430 9.845651 8.170841 7.376222 8.443259 39 H 13.667791 12.118347 10.242848 9.477300 10.434775 40 H 12.512590 11.525012 9.153719 8.457667 9.013116 41 H 10.079148 9.077526 6.727485 5.979894 6.576754 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301020 3.022237 22 C 4.541232 5.716070 6.141367 5.528789 4.325375 23 C 6.509306 7.708091 8.310073 7.855019 6.713678 24 C 6.611412 7.702769 8.075524 7.454678 6.353218 25 C 7.920355 8.923437 9.176506 8.494005 7.468921 26 C 9.044499 10.083559 10.429829 9.816551 8.783541 27 C 10.273466 11.250369 11.506222 10.848568 9.871017 28 C 10.515363 11.391843 11.477717 10.726265 9.828919 29 C 9.571595 10.384427 10.356261 9.534122 8.677919 30 C 8.243207 9.112752 9.152466 8.349054 7.425109 31 C 11.877946 12.706904 12.731704 11.960409 11.114949 32 H 5.087256 5.351230 5.606676 5.500419 5.185085 33 H 4.361709 5.515430 6.417892 6.296299 5.292629 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371493 8.577044 9.256542 8.870310 7.743283 38 H 9.086400 10.192891 10.676414 10.152000 9.077804 39 H 11.152870 12.153818 12.470079 11.854993 10.866613 40 H 9.986159 10.702201 10.534502 9.648377 8.882157 41 H 7.580126 8.381766 8.308358 7.432104 6.546651 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047112 4.751616 3.027776 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280952 2.805258 29 C 6.494456 5.570489 4.984766 3.769470 2.428635 30 C 5.125407 4.183187 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859036 9.903585 10.065846 11.412086 33 H 4.676576 5.290427 6.628523 7.233763 8.680759 34 H 3.900122 4.641534 6.315848 6.645876 8.019270 35 H 6.055986 7.137991 9.257691 8.990626 10.031727 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945254 38 H 6.231242 4.867192 2.720365 2.752456 2.169678 39 H 8.182622 6.899806 5.067665 4.662866 3.411186 40 H 6.973252 6.210183 5.929858 4.636716 3.411771 41 H 4.495929 3.794631 4.083857 2.679366 2.152533 42 H 2.707144 3.894157 6.110697 5.916379 7.111120 43 H 2.761352 3.462317 5.197930 5.366282 6.681122 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548831 13.801565 14.027174 13.025800 11.695135 33 H 9.533737 10.886759 11.449688 10.757077 9.386914 34 H 9.029237 10.313331 10.695180 9.864192 8.515812 35 H 11.281266 12.312871 12.231996 11.094007 9.943847 36 H 6.273095 7.347543 7.337873 6.240107 4.937734 37 H 2.890344 4.226974 5.280502 5.317281 4.326330 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320760 9.472084 9.581954 8.556685 7.267688 43 H 7.697587 8.948472 9.306030 8.489962 7.162832 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870232 4.171375 0.000000 34 H 12.084686 5.295379 3.910097 0.000000 35 H 13.443376 6.251064 7.399988 4.271275 0.000000 36 H 8.658025 6.852421 5.459296 4.524395 5.861415 37 H 6.615313 10.740418 7.238138 7.070891 10.189820 38 H 4.586826 12.546317 9.263079 8.942683 11.555612 39 H 2.679387 14.682674 11.601289 11.124877 13.278089 40 H 2.681492 13.369475 11.386023 10.378823 11.214968 41 H 4.603275 10.954255 8.964057 7.966163 9.085988 42 H 10.907157 4.600984 3.844305 4.544822 6.154138 43 H 10.682592 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629314 2.217138 0.000000 39 H 8.348457 4.667301 2.452575 0.000000 40 H 6.561482 6.342208 4.964909 4.310447 0.000000 41 H 4.129158 4.812380 4.307354 4.963803 2.478299 42 H 2.691829 7.084791 8.496306 10.405265 8.891330 43 H 3.311821 6.029272 7.664563 9.771413 9.018792 41 42 43 41 H 0.000000 42 H 6.528818 0.000000 43 H 6.651346 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266621966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000033 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1935 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1779 1235. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000338 -0.000000073 -0.000000226 2 9 -0.000000678 0.000001017 0.000000272 3 9 0.000000254 0.000000068 0.000000175 4 8 -0.000000542 0.000000092 -0.000000233 5 1 -0.000000590 0.000000267 -0.000000132 6 7 -0.000000918 -0.000000084 -0.000000522 7 7 -0.000000419 -0.000000101 -0.000000253 8 7 -0.000000468 -0.000000154 -0.000000375 9 7 0.000000231 -0.000000108 0.000000045 10 7 0.000001367 -0.000000453 0.000000407 11 6 -0.000000667 -0.000000098 -0.000000352 12 6 -0.000000783 -0.000000149 -0.000000472 13 6 -0.000000249 -0.000000222 -0.000000280 14 6 -0.000000262 0.000000036 -0.000000117 15 6 -0.000000235 0.000000287 0.000000063 16 6 -0.000000455 0.000000545 0.000000117 17 6 -0.000000427 0.000000817 0.000000272 18 6 -0.000000179 0.000000797 0.000000400 19 6 0.000000037 0.000000555 0.000000331 20 6 0.000000061 0.000000296 0.000000208 21 6 -0.000000004 -0.000000001 -0.000000013 22 6 -0.000000015 -0.000000102 -0.000000033 23 6 -0.000000122 -0.000000166 -0.000000162 24 6 0.000000215 -0.000000174 -0.000000014 25 6 0.000000426 -0.000000231 0.000000069 26 6 0.000000382 -0.000000304 0.000000030 27 6 0.000000615 -0.000000361 0.000000092 28 6 0.000000917 -0.000000346 0.000000262 29 6 0.000000981 -0.000000284 0.000000322 30 6 0.000000729 -0.000000214 0.000000228 31 6 0.000001163 -0.000000405 0.000000337 32 1 -0.000000696 -0.000000019 -0.000000354 33 1 -0.000000888 -0.000000193 -0.000000560 34 1 -0.000000683 0.000000564 -0.000000005 35 1 -0.000000137 0.000000993 0.000000529 36 1 0.000000216 -0.000000038 0.000000094 37 1 -0.000000223 -0.000000189 -0.000000228 38 1 0.000000154 -0.000000309 -0.000000104 39 1 0.000000583 -0.000000409 0.000000046 40 1 0.000001199 -0.000000269 0.000000434 41 1 0.000000772 -0.000000174 0.000000283 42 1 -0.000000035 -0.000000294 -0.000000191 43 1 -0.000000287 -0.000000411 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000436 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 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= -4.55D-12 DEPred=-1.93D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00339 0.00435 0.00550 0.00853 Eigenvalues --- 0.01238 0.01466 0.01484 0.01621 0.01735 Eigenvalues --- 0.01758 0.01776 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02141 0.02160 0.02166 0.02236 Eigenvalues --- 0.02252 0.02321 0.02388 0.02427 0.02448 Eigenvalues --- 0.02505 0.03766 0.04646 0.04852 0.05482 Eigenvalues --- 0.05763 0.06360 0.06459 0.07221 0.07549 Eigenvalues --- 0.07819 0.08186 0.09463 0.12301 0.12904 Eigenvalues --- 0.14925 0.15363 0.15792 0.15934 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16102 Eigenvalues --- 0.16232 0.17256 0.19128 0.19811 0.22040 Eigenvalues --- 0.22618 0.22808 0.23057 0.23310 0.23768 Eigenvalues --- 0.23993 0.24076 0.24385 0.24627 0.24916 Eigenvalues --- 0.25072 0.25105 0.25376 0.25739 0.25878 Eigenvalues --- 0.26584 0.28061 0.31120 0.33032 0.33534 Eigenvalues --- 0.34425 0.34630 0.35025 0.35102 0.35287 Eigenvalues --- 0.35385 0.35404 0.35479 0.35569 0.35714 Eigenvalues --- 0.35916 0.35973 0.36193 0.36568 0.38773 Eigenvalues --- 0.39034 0.39837 0.40435 0.41297 0.41937 Eigenvalues --- 0.42491 0.42606 0.44125 0.44718 0.44948 Eigenvalues --- 0.45319 0.45897 0.46094 0.46114 0.47915 Eigenvalues --- 0.48139 0.49543 0.50476 0.50612 0.50980 Eigenvalues --- 0.52316 0.52985 0.53495 0.54533 0.55305 Eigenvalues --- 0.58688 0.64710 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.86881776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.60102755D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 -0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 -0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D9 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D10 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D11 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D12 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D13 -3.12061 0.00000 0.00000 0.00000 0.00000 -3.12061 D14 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D15 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D16 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D18 3.11972 -0.00000 0.00000 -0.00000 -0.00000 3.11972 D19 -0.02145 -0.00000 0.00000 -0.00000 -0.00000 -0.02145 D20 1.79193 -0.00000 0.00000 0.00000 0.00000 1.79193 D21 -0.32404 0.00000 0.00000 0.00000 0.00000 -0.32404 D22 -2.39877 -0.00000 0.00000 0.00000 0.00000 -2.39876 D23 -1.32028 -0.00000 0.00000 0.00000 0.00000 -1.32028 D24 2.84693 0.00000 0.00000 0.00000 0.00000 2.84693 D25 0.77221 -0.00000 0.00000 0.00000 0.00000 0.77221 D26 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12816 -0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 0.00000 0.00000 -3.06269 D34 1.11078 0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 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0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06669 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12684 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D77 -3.13035 0.00000 0.00000 -0.00001 -0.00001 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09382 -0.00000 0.00000 -0.00006 -0.00006 -3.09388 D80 0.04795 -0.00000 0.00000 -0.00005 -0.00005 0.04789 D81 0.05725 -0.00000 0.00000 -0.00006 -0.00006 0.05719 D82 -3.08417 -0.00000 0.00000 -0.00006 -0.00006 -3.08423 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.671344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178045 5.330328 7.730189 2 9 0 -0.352886 7.443750 1.380233 3 9 0 2.909349 10.176699 4.807711 4 8 0 2.680720 5.922013 5.015106 5 1 0 1.731780 5.729103 4.975721 6 7 0 5.249967 6.054648 1.654327 7 7 0 4.961446 8.133735 2.521380 8 7 0 4.759886 7.181866 3.477078 9 7 0 1.859519 7.716620 8.755530 10 7 0 -0.060423 9.160756 15.994489 11 6 0 5.251101 7.404965 1.454614 12 6 0 4.933688 5.954637 2.936064 13 6 0 4.386121 7.547840 4.828832 14 6 0 2.869999 7.325268 5.116770 15 6 0 1.982090 8.111180 4.083441 16 6 0 1.173056 7.414082 3.175820 17 6 0 0.426725 8.133043 2.249152 18 6 0 0.412349 9.532048 2.231669 19 6 0 1.241748 10.210045 3.109650 20 6 0 2.015701 9.506578 3.993984 21 6 0 2.515131 7.838555 6.464244 22 6 0 2.177206 7.115188 7.594543 23 6 0 1.755419 5.489080 9.366637 24 6 0 1.630074 6.836782 9.746098 25 6 0 1.269223 7.314872 11.094963 26 6 0 1.078459 6.424705 12.165524 27 6 0 0.736572 6.894724 13.426842 28 6 0 0.579616 8.274767 13.639078 29 6 0 0.769880 9.174099 12.575572 30 6 0 1.111208 8.693868 11.318850 31 6 0 0.226515 8.763802 14.938802 32 1 0 5.477152 7.862372 0.501128 33 1 0 4.820139 5.044644 3.505977 34 1 0 1.146719 6.332538 3.137036 35 1 0 -0.286029 10.036838 1.565670 36 1 0 2.515928 8.915211 6.590328 37 1 0 1.611057 4.610614 9.979316 38 1 0 1.198614 5.356430 12.026103 39 1 0 0.591928 6.201115 14.247265 40 1 0 0.649142 10.238956 12.739778 41 1 0 1.258419 9.382221 10.495507 42 1 0 4.637841 8.596678 4.964916 43 1 0 4.954807 6.938738 5.535062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155005 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495929 4.603912 0.969150 0.000000 6 N 6.846710 5.778987 5.693296 4.232429 4.849254 7 N 6.537439 5.479089 3.689460 4.038824 4.715590 8 N 5.308771 5.532249 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379849 14.717680 11.618764 11.770733 11.679105 11 C 7.289077 5.604615 4.940604 4.634987 5.252839 12 C 5.564797 5.708409 5.042500 3.065835 3.803061 13 C 4.267415 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935861 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091697 4.871664 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488129 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097479 4.931830 4.898347 25 C 4.010745 9.850067 7.099972 6.395080 6.338277 26 C 4.698824 10.927474 8.459729 7.344958 7.252859 27 C 6.080874 12.108226 9.475323 8.688106 8.588980 28 C 6.792618 12.322314 9.329418 9.182754 9.102837 29 C 6.343125 11.383774 8.119248 8.449143 8.399464 30 C 5.032895 10.123362 6.915708 7.062842 7.029241 31 C 8.219568 13.634992 10.575106 10.610307 10.523222 32 H 8.339945 5.910788 5.522352 5.653408 6.212940 33 H 4.990617 6.085613 5.628821 2.761225 3.488064 34 H 4.813015 2.563194 4.547042 2.459438 2.021681 35 H 8.137825 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218976 3.386401 3.656929 37 H 2.428586 9.264337 7.707941 5.244742 5.128504 38 H 4.406228 10.958951 8.846852 7.188227 7.080328 39 H 6.763602 12.961378 10.501471 9.469621 9.353267 40 H 7.178311 11.741230 8.248036 9.079309 9.043863 41 H 4.991045 9.457388 5.975599 6.635569 6.636067 42 H 4.936231 6.251923 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042659 6.975713 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627203 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389445 3.429843 2.506158 3.796683 11.414077 15 C 4.561681 3.364091 2.991229 4.690322 12.130397 16 C 4.558969 3.911277 3.606942 5.629913 12.995792 17 C 5.285566 4.542885 4.603132 6.675272 13.792309 18 C 5.985665 4.767966 5.096615 6.924655 13.775942 19 C 5.954083 4.300382 4.656412 6.202803 12.992911 20 C 5.277338 3.568008 3.633460 5.089269 12.183678 21 C 5.813514 4.649491 3.793854 2.386355 9.960284 22 C 6.771467 5.875919 4.860885 1.345561 8.930309 23 C 8.485957 8.008144 6.824900 2.312190 7.791463 24 C 8.898995 8.060812 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314755 10.536028 9.466535 3.729230 4.841900 27 C 12.636003 11.760690 10.736262 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209657 10.942503 10.132706 4.231345 3.518320 30 C 10.839640 9.619437 8.780227 2.843517 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245287 2.138267 6.592613 14.025876 34 H 4.371761 4.263272 3.727193 5.830201 13.220064 35 H 6.820040 5.663142 6.104556 7.853717 14.457151 36 H 6.326285 4.811196 4.210957 2.560389 9.753775 37 H 9.199583 8.902713 7.668478 3.347635 7.725280 38 H 11.156823 10.593021 9.439317 4.087046 5.639694 39 H 13.427616 12.661916 11.590111 5.836326 3.498260 40 H 12.710753 11.289092 10.584972 4.868411 3.501306 41 H 10.255323 8.880193 8.146176 2.482553 5.659257 42 H 4.218603 2.507969 2.056757 4.781457 12.001806 43 H 3.991095 3.241966 2.081443 4.534018 11.810567 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300442 1.559190 0.000000 15 C 4.253928 3.831328 2.579210 1.572835 0.000000 16 C 4.426407 4.041016 3.615816 2.579687 1.401519 17 C 4.943278 5.052723 4.761725 3.852962 2.405047 18 C 5.342454 5.808317 5.145212 4.385628 2.812830 19 C 5.165513 5.636404 4.464303 3.873199 2.429323 20 C 4.618765 4.717004 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454930 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859488 7.188213 5.634782 4.761854 5.902453 24 C 9.065505 7.620276 5.681629 4.817335 5.814955 25 C 10.430714 9.046887 7.002409 6.188812 7.092513 26 C 11.536699 10.013325 8.125829 7.328408 8.305469 27 C 12.805294 11.338252 9.363309 8.590354 9.504222 28 C 13.078244 11.785391 9.624881 8.875648 9.659394 29 C 12.119690 10.982820 8.702522 7.966329 8.643815 30 C 10.775116 9.611755 7.359264 6.590312 7.310889 31 C 14.453934 13.195248 10.999653 10.272765 11.015753 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405723 4.218013 34 H 4.563617 3.811080 3.851345 2.806163 2.181076 35 H 6.131794 6.766667 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686249 37 H 9.681366 7.902763 6.546431 5.709521 6.866802 38 H 11.505456 9.845681 8.170874 7.376228 8.443244 39 H 13.667811 12.118370 10.242873 9.477303 10.434761 40 H 12.512572 11.524995 9.153698 8.457661 9.013121 41 H 10.079126 9.077505 6.727457 5.979888 6.576765 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779153 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369641 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541230 5.716067 6.141365 5.528787 4.325374 23 C 6.509301 7.708084 8.310067 7.855015 6.713676 24 C 6.611407 7.702762 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176497 8.493998 7.468916 26 C 9.044478 10.083531 10.429802 9.816532 8.783531 27 C 10.273447 11.250342 11.506195 10.848549 9.871007 28 C 10.515356 11.391833 11.477705 10.726256 9.828913 29 C 9.571601 10.384435 10.356268 9.534124 8.677918 30 C 8.243216 9.112763 9.152476 8.349060 7.425110 31 C 11.877938 12.706893 12.731691 11.960399 11.114942 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361703 5.515425 6.417887 6.296295 5.292626 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926226 2.709418 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086369 10.192848 10.676373 10.151974 9.077792 39 H 11.152843 12.153779 12.470041 11.854968 10.866600 40 H 9.986175 10.702222 10.534522 9.648387 8.882160 41 H 7.580150 8.381797 8.308387 7.432123 6.546659 42 H 4.074816 5.032278 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415784 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494452 5.570487 4.984768 3.769470 2.428635 30 C 5.125403 4.183185 3.807467 2.488280 1.405960 31 C 8.826776 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065849 11.412088 33 H 4.676575 5.290428 6.628528 7.233768 8.680764 34 H 3.900122 4.641532 6.315843 6.645871 8.019264 35 H 6.055986 7.137988 9.257683 8.990618 10.031716 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231247 4.867196 2.720365 2.752458 2.169678 39 H 8.182625 6.899808 5.067665 4.662866 3.411186 40 H 6.973247 6.210181 5.929860 4.636716 3.411771 41 H 4.495922 3.794628 4.083859 2.679366 2.152533 42 H 2.707144 3.894159 6.110701 5.916384 7.111124 43 H 2.761352 3.462320 5.197938 5.366290 6.681130 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548845 13.801577 14.027175 13.025791 11.695125 33 H 9.533756 10.886776 11.449693 10.757070 9.386906 34 H 9.029216 10.313311 10.695174 9.864200 8.515822 35 H 11.281233 12.312839 12.231983 11.094016 9.943860 36 H 6.273097 7.347544 7.337871 6.240101 4.937727 37 H 2.890345 4.226976 5.280506 5.317285 4.326334 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320782 9.472103 9.581957 8.556671 7.267672 43 H 7.697618 8.948499 9.306037 8.489948 7.162816 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084680 5.295380 3.910091 0.000000 35 H 13.443361 6.251064 7.399983 4.271275 0.000000 36 H 8.658023 6.852420 5.459295 4.524396 5.861416 37 H 6.615318 10.740421 7.238142 7.070886 10.189812 38 H 4.586826 12.546341 9.263110 8.942650 11.555563 39 H 2.679387 14.682693 11.601314 11.124849 13.278043 40 H 2.681492 13.369457 11.386008 10.378841 11.214993 41 H 4.603275 10.954234 8.964037 7.966187 9.086023 42 H 10.907159 4.600984 3.844306 4.544822 6.154139 43 H 10.682599 5.144554 2.779014 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629321 2.217136 0.000000 39 H 8.348460 4.667302 2.452574 0.000000 40 H 6.561473 6.342213 4.964908 4.310447 0.000000 41 H 4.129147 4.812385 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496343 10.405294 8.891303 43 H 3.311821 6.029279 7.664613 9.771452 9.018765 41 42 43 41 H 0.000000 42 H 6.528783 0.000000 43 H 6.651308 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268029095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1800 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 946 578. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000343 -0.000000095 -0.000000225 2 9 -0.000000664 0.000001038 0.000000292 3 9 0.000000291 0.000000062 0.000000177 4 8 -0.000000571 0.000000075 -0.000000208 5 1 -0.000000555 0.000000282 -0.000000125 6 7 -0.000000890 -0.000000097 -0.000000474 7 7 -0.000000394 -0.000000154 -0.000000300 8 7 -0.000000499 -0.000000181 -0.000000288 9 7 0.000000258 -0.000000140 0.000000030 10 7 0.000001355 -0.000000441 0.000000439 11 6 -0.000000682 -0.000000013 -0.000000434 12 6 -0.000000780 -0.000000163 -0.000000503 13 6 -0.000000255 -0.000000250 -0.000000250 14 6 -0.000000218 0.000000024 -0.000000085 15 6 -0.000000224 0.000000363 0.000000097 16 6 -0.000000500 0.000000578 0.000000059 17 6 -0.000000459 0.000000717 0.000000218 18 6 -0.000000143 0.000000818 0.000000389 19 6 0.000000133 0.000000522 0.000000432 20 6 -0.000000068 0.000000323 0.000000148 21 6 -0.000000017 -0.000000052 -0.000000027 22 6 -0.000000019 -0.000000009 -0.000000070 23 6 -0.000000120 -0.000000146 -0.000000136 24 6 0.000000143 -0.000000179 -0.000000005 25 6 0.000000443 -0.000000239 0.000000101 26 6 0.000000391 -0.000000305 -0.000000007 27 6 0.000000634 -0.000000328 0.000000124 28 6 0.000000913 -0.000000338 0.000000258 29 6 0.000000947 -0.000000285 0.000000325 30 6 0.000000728 -0.000000229 0.000000239 31 6 0.000001182 -0.000000430 0.000000284 32 1 -0.000000691 -0.000000019 -0.000000368 33 1 -0.000000894 -0.000000164 -0.000000552 34 1 -0.000000682 0.000000567 0.000000008 35 1 -0.000000172 0.000000990 0.000000515 36 1 0.000000234 -0.000000039 0.000000072 37 1 -0.000000216 -0.000000197 -0.000000218 38 1 0.000000178 -0.000000309 -0.000000106 39 1 0.000000592 -0.000000405 0.000000045 40 1 0.000001189 -0.000000286 0.000000430 41 1 0.000000758 -0.000000174 0.000000273 42 1 -0.000000021 -0.000000294 -0.000000186 43 1 -0.000000291 -0.000000401 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001355 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 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= 3.50D-11 DEPred=-4.67D-12 R=-7.50D+00 Trust test=-7.50D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00333 0.00435 0.00560 0.00849 Eigenvalues --- 0.01236 0.01466 0.01484 0.01621 0.01735 Eigenvalues --- 0.01758 0.01776 0.01948 0.02011 0.02016 Eigenvalues --- 0.02019 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02143 0.02160 0.02166 0.02238 Eigenvalues --- 0.02260 0.02322 0.02389 0.02427 0.02448 Eigenvalues --- 0.02505 0.03774 0.04641 0.04851 0.05482 Eigenvalues --- 0.05762 0.06340 0.06458 0.07210 0.07544 Eigenvalues --- 0.07817 0.08187 0.09463 0.12287 0.12900 Eigenvalues --- 0.14950 0.15337 0.15794 0.15933 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16102 Eigenvalues --- 0.16230 0.17270 0.19138 0.19774 0.22040 Eigenvalues --- 0.22616 0.22813 0.23058 0.23305 0.23769 Eigenvalues --- 0.23996 0.24080 0.24396 0.24629 0.24917 Eigenvalues --- 0.25072 0.25102 0.25379 0.25745 0.25892 Eigenvalues --- 0.26583 0.28060 0.31119 0.33043 0.33533 Eigenvalues --- 0.34424 0.34629 0.35025 0.35104 0.35286 Eigenvalues --- 0.35385 0.35404 0.35479 0.35569 0.35716 Eigenvalues --- 0.35916 0.35975 0.36187 0.36567 0.38767 Eigenvalues --- 0.39032 0.39839 0.40446 0.41296 0.41939 Eigenvalues --- 0.42489 0.42659 0.44123 0.44733 0.44948 Eigenvalues --- 0.45323 0.45900 0.46096 0.46114 0.47921 Eigenvalues --- 0.48134 0.49531 0.50478 0.50614 0.50974 Eigenvalues --- 0.52314 0.52991 0.53511 0.54538 0.55322 Eigenvalues --- 0.58684 0.64711 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.68517237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.60694852D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 -0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 -0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 0.00000 0.00000 0.00000 0.00000 2.14688 A39 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 -0.00000 0.00000 0.00000 0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D4 3.13657 0.00000 0.00000 -0.00001 -0.00001 3.13656 D5 -2.91121 0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 -0.00000 -0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D12 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 -0.00000 0.00000 -0.00000 -0.00000 1.79193 D21 -0.32404 -0.00000 0.00000 -0.00000 -0.00000 -0.32404 D22 -2.39876 -0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 -0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D30 1.12817 0.00000 0.00000 -0.00000 -0.00000 1.12816 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 -0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 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-3.13777 D63 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06669 D72 -3.12684 0.00000 0.00000 -0.00001 -0.00001 -3.12685 D73 -3.07674 0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 -0.00000 0.00000 0.00001 0.00001 -3.13035 D78 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D79 -3.09388 0.00000 0.00000 0.00007 0.00007 -3.09381 D80 0.04789 0.00000 0.00000 0.00007 0.00007 0.04796 D81 0.05719 0.00000 0.00000 0.00007 0.00007 0.05726 D82 -3.08423 0.00000 0.00000 0.00007 0.00007 -3.08416 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00001 0.00001 -3.13540 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00001 -0.00001 3.13681 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 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=-7.767739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178019 5.330329 7.730184 2 9 0 -0.352877 7.443786 1.380217 3 9 0 2.909369 10.176698 4.807714 4 8 0 2.680698 5.922014 5.015102 5 1 0 1.731757 5.729113 4.975714 6 7 0 5.249964 6.054627 1.654336 7 7 0 4.961454 8.133716 2.521387 8 7 0 4.759883 7.181849 3.477085 9 7 0 1.859511 7.716622 8.755528 10 7 0 -0.060410 9.160748 15.994496 11 6 0 5.251109 7.404944 1.454623 12 6 0 4.933678 5.954619 2.936072 13 6 0 4.386115 7.547825 4.828837 14 6 0 2.869990 7.325267 5.116768 15 6 0 1.982093 8.111189 4.083437 16 6 0 1.173057 7.414100 3.175811 17 6 0 0.426736 8.133070 2.249141 18 6 0 0.412374 9.532075 2.231659 19 6 0 1.241775 10.210062 3.109645 20 6 0 2.015717 9.506587 3.993982 21 6 0 2.515122 7.838556 6.464242 22 6 0 2.177192 7.115190 7.594540 23 6 0 1.755399 5.489082 9.366633 24 6 0 1.630065 6.836784 9.746097 25 6 0 1.269221 7.314873 11.094964 26 6 0 1.078540 6.424710 12.165542 27 6 0 0.736657 6.894726 13.426863 28 6 0 0.579622 8.274763 13.639082 29 6 0 0.769804 9.174091 12.575558 30 6 0 1.111129 8.693863 11.318834 31 6 0 0.226525 8.763796 14.938807 32 1 0 5.477167 7.862349 0.501138 33 1 0 4.820121 5.044626 3.505983 34 1 0 1.146709 6.332557 3.137026 35 1 0 -0.285996 10.036872 1.565658 36 1 0 2.515927 8.915211 6.590327 37 1 0 1.611028 4.610616 9.979310 38 1 0 1.198762 5.356440 12.026135 39 1 0 0.592078 6.201121 14.247300 40 1 0 0.649004 10.238943 12.739751 41 1 0 1.258277 9.382213 10.495477 42 1 0 4.637844 8.596661 4.964923 43 1 0 4.954792 6.938717 5.535069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155013 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823906 4.973002 4.265868 0.000000 5 H 2.818738 4.495931 4.603912 0.969150 0.000000 6 N 6.846706 5.778991 5.693299 4.232430 4.849257 7 N 6.537435 5.479087 3.689461 4.038823 4.715589 8 N 5.308766 5.532249 3.763522 2.876750 3.677755 9 N 2.616710 7.704824 4.768586 4.229155 4.272413 10 N 9.379847 14.717698 11.618770 11.770733 11.679107 11 C 7.289072 5.604614 4.940606 4.634987 5.252840 12 C 5.564792 5.708412 5.042502 3.065836 3.803064 13 C 4.267410 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419608 1.965497 15 C 4.590243 3.633855 2.377130 2.479624 2.555995 16 C 5.108264 2.356589 3.648264 2.807542 2.528038 17 C 6.400326 1.355706 4.109279 4.197577 3.862161 18 C 7.141845 2.381494 3.645076 5.091698 4.871666 19 C 6.785110 3.631270 2.380214 4.908016 4.878647 20 C 5.605950 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850518 2.892477 2.408433 2.697985 22 C 1.790008 6.717666 4.204202 2.886293 2.996310 23 C 1.697580 8.488141 6.639965 4.469836 4.397539 24 C 2.575571 8.619075 6.097480 4.931830 4.898350 25 C 4.010745 9.850082 7.099974 6.395079 6.338280 26 C 4.698822 10.927520 8.459727 7.344958 7.252874 27 C 6.080873 12.108270 9.475322 8.688106 8.588993 28 C 6.792616 12.322330 9.329422 9.182754 9.102840 29 C 6.343124 11.383761 8.119258 8.449142 8.399455 30 C 5.032894 10.123344 6.915717 7.062841 7.029231 31 C 8.219567 13.635010 10.575112 10.610307 10.523224 32 H 8.339941 5.910786 5.522354 5.653407 6.212940 33 H 4.990611 6.085619 5.628822 2.761228 3.488069 34 H 4.813020 2.563194 4.547042 2.459439 2.021683 35 H 8.137831 2.600569 4.554211 6.134492 5.852914 36 H 3.776882 6.127020 2.218975 3.386401 3.656928 37 H 2.428587 9.264349 7.707941 5.244742 5.128507 38 H 4.406225 10.959021 8.846844 7.188226 7.080353 39 H 6.763600 12.961442 10.501468 9.469621 9.353287 40 H 7.178310 11.741195 8.248050 9.079309 9.043848 41 H 4.991045 9.457339 5.975613 6.635568 6.636046 42 H 4.936226 6.251923 2.347096 3.314615 4.082682 43 H 3.887918 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042657 6.975711 6.046496 0.000000 10 N 15.604110 14.415221 13.558645 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056259 15.578928 12 C 1.323965 2.218378 1.352403 6.813313 14.343731 13 C 3.612939 2.449206 1.449440 4.672379 12.126213 14 C 4.389446 3.429842 2.506158 3.796683 11.414079 15 C 4.561684 3.364090 2.991230 4.690325 12.130405 16 C 4.558972 3.911276 3.606942 5.629919 12.995803 17 C 5.285570 4.542883 4.603133 6.675279 13.792325 18 C 5.985668 4.767964 5.096615 6.924662 13.775961 19 C 5.954087 4.300381 4.656412 6.202809 12.992926 20 C 5.277341 3.568008 3.633461 5.089273 12.183688 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771466 5.875917 4.860883 1.345561 8.930309 23 C 8.485951 8.008138 6.824893 2.312190 7.791460 24 C 8.898990 8.060807 7.015365 1.344613 6.877573 25 C 10.322790 9.370662 8.380603 2.445977 5.401906 26 C 11.314734 10.536008 9.466512 3.729229 4.841900 27 C 12.635984 11.760672 10.736241 4.874185 3.516093 28 C 13.052786 11.950878 11.042428 5.079245 2.596649 29 C 12.209667 10.942516 10.132718 4.231347 3.518320 30 C 10.839651 9.619451 8.780240 2.843520 4.842758 31 C 14.458621 13.304469 12.426785 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013525 16.504386 33 H 2.152549 3.245286 2.138267 6.592609 14.025868 34 H 4.371764 4.263270 3.727193 5.830206 13.220074 35 H 6.820043 5.663140 6.104556 7.853725 14.457173 36 H 6.326287 4.811196 4.210957 2.560390 9.753779 37 H 9.199577 8.902708 7.668472 3.347634 7.725274 38 H 11.156787 10.592985 9.439277 4.087042 5.639695 39 H 13.427587 12.661888 11.590080 5.836325 3.498260 40 H 12.710773 11.289117 10.584996 4.868414 3.501306 41 H 10.255348 8.880224 8.146206 2.482558 5.659258 42 H 4.218603 2.507969 2.056757 4.781453 12.001802 43 H 3.991094 3.241967 2.081443 4.534011 11.810558 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253929 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342455 5.808320 5.145211 4.385628 2.812830 19 C 5.165515 5.636406 4.464303 3.873199 2.429323 20 C 4.618767 4.717007 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535926 3.565898 2.581367 3.654850 23 C 8.859482 7.188206 5.634775 4.761853 5.902457 24 C 9.065501 7.620270 5.681622 4.817334 5.814959 25 C 10.430710 9.046881 7.002402 6.188812 7.092518 26 C 11.536680 10.013301 8.125804 7.328404 8.305483 27 C 12.805277 11.338231 9.363286 8.590352 9.504236 28 C 13.078242 11.785385 9.624876 8.875649 9.659401 29 C 12.119701 10.982829 8.702536 7.966334 8.643814 30 C 10.775129 9.611766 7.359279 6.590316 7.310886 31 C 14.453932 13.195243 10.999649 10.272766 11.015761 32 H 1.081413 3.140656 4.474181 5.328215 5.011021 33 H 3.156728 1.079714 2.864316 3.405725 4.218017 34 H 4.563616 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011454 5.288120 2.910360 2.196510 2.686248 37 H 9.681361 7.902757 6.546425 5.709521 6.866806 38 H 11.505422 9.845642 8.170831 7.376220 8.443263 39 H 13.667785 12.118339 10.242840 9.477299 10.434779 40 H 12.512595 11.525016 9.153724 8.457668 9.013115 41 H 10.079153 9.077532 6.727492 5.979895 6.576752 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577021 4.713297 5.020390 4.301020 3.022237 22 C 4.541234 5.716071 6.141369 5.528791 4.325376 23 C 6.509308 7.708094 8.310076 7.855021 6.713679 24 C 6.611415 7.702772 8.075527 7.454680 6.353219 25 C 7.920358 8.923441 9.176510 8.494009 7.468923 26 C 9.044506 10.083568 10.429838 9.816558 8.783545 27 C 10.273473 11.250378 11.506231 10.848574 9.871021 28 C 10.515366 11.391848 11.477722 10.726269 9.828922 29 C 9.571594 10.384426 10.356261 9.534122 8.677920 30 C 8.243206 9.112750 9.152464 8.349054 7.425110 31 C 11.877949 12.706909 12.731709 11.960414 11.114952 32 H 5.087256 5.351230 5.606676 5.500420 5.185086 33 H 4.361708 5.515430 6.417892 6.296299 5.292629 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371495 8.577047 9.256545 8.870312 7.743284 38 H 9.086410 10.192904 10.676427 10.152009 9.077808 39 H 11.152880 12.153830 12.470091 11.855002 10.866618 40 H 9.986156 10.702196 10.534498 9.648375 8.882157 41 H 7.580121 8.381758 8.308351 7.432100 6.546649 42 H 4.074816 5.032278 5.118626 4.192661 2.940450 43 H 4.482590 5.720760 6.186403 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560665 1.475879 0.000000 26 C 6.047111 4.751616 3.027776 2.515492 1.405307 27 C 7.247885 6.011633 4.415782 3.788083 2.428559 28 C 7.444109 6.358720 5.234146 4.280951 2.805258 29 C 6.494457 5.570489 4.984765 3.769470 2.428635 30 C 5.125408 4.183188 3.807465 2.488280 1.405960 31 C 8.826778 7.775684 6.641561 5.713803 4.238128 32 H 6.658294 7.859036 9.903584 10.065845 11.412085 33 H 4.676575 5.290426 6.628520 7.233761 8.680757 34 H 3.900122 4.641535 6.315850 6.645878 8.019273 35 H 6.055987 7.137993 9.257694 8.990630 10.031732 36 H 1.084014 2.088843 4.474890 3.881172 4.940356 37 H 4.857230 3.504362 1.080703 2.238431 2.945253 38 H 6.231240 4.867191 2.720365 2.752456 2.169678 39 H 8.182621 6.899806 5.067664 4.662866 3.411186 40 H 6.973254 6.210184 5.929858 4.636716 3.411771 41 H 4.495931 3.794632 4.083856 2.679366 2.152533 42 H 2.707144 3.894157 6.110695 5.916377 7.111118 43 H 2.761351 3.462315 5.197927 5.366279 6.681119 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459358 3.727147 32 H 12.548827 13.801561 14.027173 13.025803 11.695138 33 H 9.533731 10.886753 11.449685 10.757078 9.386915 34 H 9.029244 10.313337 10.695183 9.864191 8.515810 35 H 11.281277 12.312882 12.232002 11.094007 9.943846 36 H 6.273094 7.347543 7.337874 6.240108 4.937735 37 H 2.890344 4.226973 5.280501 5.317279 4.326329 38 H 1.084015 2.131175 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880605 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320753 9.472078 9.581952 8.556688 7.267692 43 H 7.697578 8.948464 9.306027 8.489964 7.162835 31 32 33 34 35 31 C 0.000000 32 H 15.389222 0.000000 33 H 12.870230 4.171375 0.000000 34 H 12.084689 5.295379 3.910097 0.000000 35 H 13.443382 6.251064 7.399987 4.271275 0.000000 36 H 8.658026 6.852422 5.459296 4.524395 5.861415 37 H 6.615312 10.740417 7.238136 7.070893 10.189823 38 H 4.586827 12.546309 9.263069 8.942694 11.555627 39 H 2.679387 14.682668 11.601280 11.124886 13.278104 40 H 2.681492 13.369480 11.386027 10.378820 11.214963 41 H 4.603275 10.954261 8.964062 7.966157 9.085979 42 H 10.907155 4.600984 3.844305 4.544822 6.154138 43 H 10.682589 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629312 2.217139 0.000000 39 H 8.348456 4.667301 2.452576 0.000000 40 H 6.561485 6.342206 4.964909 4.310447 0.000000 41 H 4.129161 4.812379 4.307354 4.963804 2.478299 42 H 2.691829 7.084790 8.496294 10.405256 8.891337 43 H 3.311821 6.029270 7.664547 9.771401 9.018799 41 42 43 41 H 0.000000 42 H 6.528827 0.000000 43 H 6.651356 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098673 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5266183479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000065 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3360 230. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 -0.000000337 -0.000000074 -0.000000218 2 9 -0.000000679 0.000001015 0.000000270 3 9 0.000000278 0.000000091 0.000000205 4 8 -0.000000545 0.000000108 -0.000000239 5 1 -0.000000591 0.000000258 -0.000000133 6 7 -0.000000919 -0.000000073 -0.000000537 7 7 -0.000000431 -0.000000103 -0.000000243 8 7 -0.000000462 -0.000000134 -0.000000378 9 7 0.000000226 -0.000000098 0.000000036 10 7 0.000001369 -0.000000454 0.000000405 11 6 -0.000000662 -0.000000124 -0.000000339 12 6 -0.000000784 -0.000000141 -0.000000478 13 6 -0.000000255 -0.000000223 -0.000000294 14 6 -0.000000253 0.000000050 -0.000000137 15 6 -0.000000246 0.000000243 0.000000059 16 6 -0.000000432 0.000000553 0.000000144 17 6 -0.000000414 0.000000854 0.000000281 18 6 -0.000000186 0.000000796 0.000000413 19 6 -0.000000004 0.000000571 0.000000281 20 6 0.000000053 0.000000250 0.000000194 21 6 -0.000000005 0.000000013 -0.000000016 22 6 -0.000000022 -0.000000118 -0.000000014 23 6 -0.000000122 -0.000000175 -0.000000171 24 6 0.000000233 -0.000000179 -0.000000020 25 6 0.000000419 -0.000000229 0.000000067 26 6 0.000000380 -0.000000310 0.000000038 27 6 0.000000606 -0.000000367 0.000000094 28 6 0.000000915 -0.000000347 0.000000281 29 6 0.000000990 -0.000000279 0.000000324 30 6 0.000000733 -0.000000208 0.000000220 31 6 0.000001163 -0.000000407 0.000000332 32 1 -0.000000699 -0.000000020 -0.000000347 33 1 -0.000000887 -0.000000204 -0.000000557 34 1 -0.000000683 0.000000567 -0.000000004 35 1 -0.000000121 0.000000985 0.000000541 36 1 0.000000214 -0.000000038 0.000000097 37 1 -0.000000223 -0.000000187 -0.000000233 38 1 0.000000144 -0.000000306 -0.000000102 39 1 0.000000580 -0.000000408 0.000000041 40 1 0.000001203 -0.000000265 0.000000434 41 1 0.000000778 -0.000000174 0.000000285 42 1 -0.000000034 -0.000000298 -0.000000190 43 1 -0.000000287 -0.000000414 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000437 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 0.000000021 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= -4.55D-12 DEPred=-7.77D-12 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00340 0.00435 0.00543 0.00854 Eigenvalues --- 0.01239 0.01466 0.01484 0.01621 0.01735 Eigenvalues --- 0.01758 0.01778 0.01948 0.02010 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02140 0.02160 0.02166 0.02236 Eigenvalues --- 0.02250 0.02321 0.02389 0.02427 0.02448 Eigenvalues --- 0.02505 0.03769 0.04648 0.04852 0.05481 Eigenvalues --- 0.05763 0.06365 0.06462 0.07221 0.07547 Eigenvalues --- 0.07823 0.08187 0.09465 0.12305 0.12900 Eigenvalues --- 0.14886 0.15374 0.15792 0.15931 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16102 Eigenvalues --- 0.16234 0.17247 0.19123 0.19829 0.22040 Eigenvalues --- 0.22620 0.22806 0.23058 0.23286 0.23768 Eigenvalues --- 0.23991 0.24081 0.24386 0.24622 0.24915 Eigenvalues --- 0.25074 0.25106 0.25382 0.25737 0.25879 Eigenvalues --- 0.26587 0.28080 0.31122 0.33041 0.33539 Eigenvalues --- 0.34427 0.34633 0.35026 0.35105 0.35287 Eigenvalues --- 0.35385 0.35404 0.35479 0.35570 0.35718 Eigenvalues --- 0.35917 0.35973 0.36200 0.36566 0.38780 Eigenvalues --- 0.39039 0.39845 0.40434 0.41291 0.41939 Eigenvalues --- 0.42490 0.42579 0.44131 0.44729 0.44949 Eigenvalues --- 0.45317 0.45897 0.46094 0.46115 0.47914 Eigenvalues --- 0.48137 0.49542 0.50481 0.50616 0.50993 Eigenvalues --- 0.52321 0.52991 0.53493 0.54544 0.55333 Eigenvalues --- 0.58697 0.64733 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.68664373D-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: 0.41793 0.58207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 -0.00000 0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 -0.00000 0.00000 2.56191 R4 2.61153 0.00000 -0.00000 0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 -0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 -0.00000 0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 -0.00000 0.00000 2.50201 R11 2.55567 0.00000 -0.00000 0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 -0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 -0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 -0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 0.00000 2.06419 R21 2.97223 -0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 -0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 -0.00000 0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R28 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 -0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 -0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 -0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 -0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 -0.00000 -0.00000 0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 0.00000 -0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 0.00000 -0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 -0.00000 0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 -0.00000 0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 -0.00000 0.00000 1.91136 A6 2.11227 -0.00000 -0.00000 0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 -0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 -0.00000 0.00000 2.01135 A10 2.15028 -0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 -0.00000 0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A15 1.96809 -0.00000 -0.00000 0.00000 -0.00000 1.96809 A16 1.87614 0.00000 -0.00000 0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 0.00000 1.90490 A18 1.91744 -0.00000 -0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 -0.00000 0.00000 1.83126 A22 1.95153 -0.00000 -0.00000 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-0.00337 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.012509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178034 5.330328 7.730187 2 9 0 -0.352884 7.443766 1.380229 3 9 0 2.909359 10.176698 4.807713 4 8 0 2.680712 5.922013 5.015104 5 1 0 1.731772 5.729107 4.975718 6 7 0 5.249966 6.054639 1.654330 7 7 0 4.961448 8.133727 2.521381 8 7 0 4.759885 7.181859 3.477080 9 7 0 1.859516 7.716621 8.755529 10 7 0 -0.060419 9.160753 15.994491 11 6 0 5.251103 7.404956 1.454616 12 6 0 4.933685 5.954630 2.936067 13 6 0 4.386120 7.547833 4.828833 14 6 0 2.869996 7.325267 5.116769 15 6 0 1.982092 8.111183 4.083440 16 6 0 1.173056 7.414089 3.175818 17 6 0 0.426729 8.133054 2.249150 18 6 0 0.412359 9.532060 2.231667 19 6 0 1.241759 10.210052 3.109649 20 6 0 2.015708 9.506581 3.993984 21 6 0 2.515129 7.838555 6.464243 22 6 0 2.177201 7.115188 7.594542 23 6 0 1.755410 5.489081 9.366636 24 6 0 1.630071 6.836783 9.746098 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078492 6.424707 12.165531 27 6 0 0.736606 6.894725 13.426850 28 6 0 0.579618 8.274766 13.639079 29 6 0 0.769848 9.174096 12.575565 30 6 0 1.111175 8.693866 11.318843 31 6 0 0.226518 8.763800 14.938803 32 1 0 5.477156 7.862363 0.501131 33 1 0 4.820134 5.044636 3.505979 34 1 0 1.146714 6.332546 3.137033 35 1 0 -0.286016 10.036852 1.565668 36 1 0 2.515930 8.915211 6.590327 37 1 0 1.611045 4.610615 9.979313 38 1 0 1.198675 5.356434 12.026116 39 1 0 0.591989 6.201117 14.247279 40 1 0 0.649084 10.238951 12.739766 41 1 0 1.258360 9.382218 10.495494 42 1 0 4.637843 8.596670 4.964919 43 1 0 4.954802 6.938729 5.535064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155007 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778990 5.693297 4.232430 4.849256 7 N 6.537438 5.479088 3.689459 4.038823 4.715589 8 N 5.308770 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704817 4.768585 4.229155 4.272412 10 N 9.379848 14.717684 11.618767 11.770733 11.679105 11 C 7.289075 5.604615 4.940604 4.634987 5.252839 12 C 5.564796 5.708412 5.042501 3.065836 3.803063 13 C 4.267414 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108260 2.356589 3.648264 2.807542 2.528037 17 C 6.400322 1.355706 4.109279 4.197576 3.862160 18 C 7.141840 2.381494 3.645076 5.091698 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697985 22 C 1.790007 6.717662 4.204202 2.886293 2.996309 23 C 1.697580 8.488132 6.639965 4.469837 4.397537 24 C 2.575571 8.619066 6.097479 4.931830 4.898348 25 C 4.010745 9.850071 7.099973 6.395080 6.338278 26 C 4.698823 10.927491 8.459728 7.344958 7.252865 27 C 6.080874 12.108242 9.475323 8.688106 8.588985 28 C 6.792617 12.322318 9.329420 9.182754 9.102838 29 C 6.343125 11.383766 8.119252 8.449143 8.399460 30 C 5.032894 10.123352 6.915712 7.062841 7.029237 31 C 8.219568 13.634996 10.575108 10.610307 10.523223 32 H 8.339943 5.910787 5.522352 5.653407 6.212939 33 H 4.990616 6.085619 5.628821 2.761228 3.488068 34 H 4.813016 2.563194 4.547042 2.459439 2.021681 35 H 8.137826 2.600569 4.554211 6.134492 5.852912 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264341 7.707941 5.244743 5.128505 38 H 4.406227 10.958978 8.846849 7.188226 7.080338 39 H 6.763601 12.961402 10.501470 9.469621 9.353275 40 H 7.178311 11.741213 8.248041 9.079309 9.043857 41 H 4.991045 9.457365 5.975605 6.635568 6.636058 42 H 4.936230 6.251923 2.347096 3.314615 4.082682 43 H 3.887924 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604113 14.415222 13.558648 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813316 14.343736 13 C 3.612939 2.449206 1.449440 4.672382 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690322 12.130399 16 C 4.558972 3.911276 3.606942 5.629914 12.995795 17 C 5.285569 4.542884 4.603133 6.675273 13.792313 18 C 5.985667 4.767964 5.096615 6.924656 13.775947 19 C 5.954085 4.300381 4.656412 6.202804 12.992915 20 C 5.277339 3.568007 3.633461 5.089270 12.183681 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771467 5.875918 4.860885 1.345561 8.930309 23 C 8.485955 8.008142 6.824898 2.312190 7.791462 24 C 8.898994 8.060810 7.015369 1.344613 6.877573 25 C 10.322794 9.370665 8.380607 2.445976 5.401906 26 C 11.314747 10.536020 9.466526 3.729229 4.841900 27 C 12.635996 11.760683 10.736254 4.874185 3.516093 28 C 13.052790 11.950880 11.042432 5.079244 2.596649 29 C 12.209662 10.942509 10.132712 4.231346 3.518320 30 C 10.839645 9.619443 8.780233 2.843519 4.842758 31 C 14.458624 13.304470 12.426788 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592613 14.025874 34 H 4.371764 4.263271 3.727194 5.830201 13.220066 35 H 6.820043 5.663141 6.104557 7.853718 14.457157 36 H 6.326286 4.811195 4.210957 2.560390 9.753776 37 H 9.199582 8.902711 7.668476 3.347635 7.725277 38 H 11.156809 10.593007 9.439301 4.087044 5.639695 39 H 13.427605 12.661905 11.590099 5.836325 3.498260 40 H 12.710762 11.289102 10.584982 4.868412 3.501306 41 H 10.255334 8.880206 8.146189 2.482555 5.659257 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534016 11.810565 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342454 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618765 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859486 7.188211 5.634780 4.761853 5.902454 24 C 9.065503 7.620275 5.681627 4.817335 5.814956 25 C 10.430713 9.046886 7.002407 6.188812 7.092514 26 C 11.536692 10.013316 8.125820 7.328406 8.305474 27 C 12.805288 11.338245 9.363300 8.590353 9.504227 28 C 13.078244 11.785389 9.624880 8.875649 9.659396 29 C 12.119695 10.982825 8.702529 7.966331 8.643814 30 C 10.775122 9.611760 7.359271 6.590313 7.310887 31 C 14.453934 13.195247 10.999652 10.272765 11.015755 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681365 7.902761 6.546429 5.709521 6.866803 38 H 11.505443 9.845666 8.170857 7.376225 8.443251 39 H 13.667801 12.118359 10.242860 9.477302 10.434767 40 H 12.512582 11.525005 9.153710 8.457664 9.013117 41 H 10.079138 9.077517 6.727472 5.979891 6.576759 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020388 4.301019 3.022237 22 C 4.541231 5.716067 6.141365 5.528788 4.325374 23 C 6.509303 7.708087 8.310069 7.855016 6.713677 24 C 6.611409 7.702764 8.075519 7.454675 6.353216 25 C 7.920351 8.923432 9.176500 8.494001 7.468918 26 C 9.044488 10.083544 10.429815 9.816541 8.783536 27 C 10.273456 11.250355 11.506207 10.848558 9.871011 28 C 10.515359 11.391837 11.477709 10.726260 9.828916 29 C 9.571596 10.384429 10.356263 9.534121 8.677918 30 C 8.243210 9.112755 9.152469 8.349056 7.425109 31 C 11.877941 12.706897 12.731696 11.960403 11.114945 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361708 5.515429 6.417891 6.296298 5.292628 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371489 8.577040 9.256538 8.870307 7.743282 38 H 9.086384 10.192870 10.676393 10.151987 9.077798 39 H 11.152856 12.153798 12.470060 11.854980 10.866607 40 H 9.986165 10.702209 10.534509 9.648380 8.882158 41 H 7.580136 8.381779 8.308370 7.432112 6.546654 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011633 4.415783 3.788084 2.428560 28 C 7.444109 6.358719 5.234147 4.280952 2.805258 29 C 6.494454 5.570488 4.984767 3.769470 2.428635 30 C 5.125405 4.183186 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859037 9.903587 10.065848 11.412087 33 H 4.676576 5.290429 6.628526 7.233766 8.680762 34 H 3.900122 4.641532 6.315845 6.645873 8.019266 35 H 6.055986 7.137989 9.257686 8.990621 10.031720 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945255 38 H 6.231244 4.867194 2.720365 2.752457 2.169678 39 H 8.182623 6.899807 5.067665 4.662866 3.411186 40 H 6.973250 6.210182 5.929859 4.636716 3.411771 41 H 4.495925 3.794629 4.083858 2.679366 2.152533 42 H 2.707144 3.894158 6.110699 5.916382 7.111122 43 H 2.761352 3.462319 5.197934 5.366286 6.681127 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548838 13.801571 14.027175 13.025796 11.695130 33 H 9.533747 10.886768 11.449691 10.757075 9.386911 34 H 9.029226 10.313320 10.695176 9.864194 8.515815 35 H 11.281249 12.312854 12.231988 11.094009 9.943851 36 H 6.273096 7.347544 7.337872 6.240104 4.937731 37 H 2.890345 4.226975 5.280504 5.317283 4.326332 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320771 9.472094 9.581956 8.556679 7.267681 43 H 7.697603 8.948486 9.306035 8.489957 7.162825 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870236 4.171375 0.000000 34 H 12.084682 5.295380 3.910096 0.000000 35 H 13.443367 6.251064 7.399987 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615315 10.740420 7.238141 7.070888 10.189815 38 H 4.586826 12.546329 9.263095 8.942667 11.555587 39 H 2.679387 14.682683 11.601301 11.124863 13.278065 40 H 2.681492 13.369467 11.386017 10.378830 11.214977 41 H 4.603275 10.954245 8.964049 7.966173 9.086002 42 H 10.907158 4.600984 3.844305 4.544822 6.154139 43 H 10.682596 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629317 2.217137 0.000000 39 H 8.348459 4.667302 2.452575 0.000000 40 H 6.561478 6.342210 4.964908 4.310447 0.000000 41 H 4.129153 4.812382 4.307354 4.963803 2.478299 42 H 2.691828 7.084794 8.496324 10.405279 8.891318 43 H 3.311821 6.029276 7.664587 9.771433 9.018780 41 42 43 41 H 0.000000 42 H 6.528802 0.000000 43 H 6.651329 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267403650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 1721. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000346 -0.000000086 -0.000000209 2 9 -0.000000671 0.000001026 0.000000281 3 9 0.000000269 0.000000072 0.000000177 4 8 -0.000000539 0.000000084 -0.000000223 5 1 -0.000000591 0.000000271 -0.000000131 6 7 -0.000000910 -0.000000085 -0.000000511 7 7 -0.000000405 -0.000000114 -0.000000271 8 7 -0.000000480 -0.000000168 -0.000000345 9 7 0.000000235 -0.000000129 0.000000068 10 7 0.000001369 -0.000000458 0.000000395 11 6 -0.000000672 -0.000000074 -0.000000377 12 6 -0.000000781 -0.000000151 -0.000000482 13 6 -0.000000250 -0.000000232 -0.000000266 14 6 -0.000000260 0.000000036 -0.000000116 15 6 -0.000000222 0.000000289 0.000000077 16 6 -0.000000474 0.000000556 0.000000092 17 6 -0.000000437 0.000000797 0.000000259 18 6 -0.000000174 0.000000778 0.000000389 19 6 0.000000056 0.000000572 0.000000352 20 6 0.000000028 0.000000302 0.000000198 21 6 -0.000000002 -0.000000026 -0.000000016 22 6 -0.000000014 -0.000000076 -0.000000038 23 6 -0.000000121 -0.000000148 -0.000000160 24 6 0.000000190 -0.000000174 -0.000000022 25 6 0.000000435 -0.000000238 0.000000076 26 6 0.000000392 -0.000000297 -0.000000003 27 6 0.000000633 -0.000000397 0.000000086 28 6 0.000000923 -0.000000356 0.000000232 29 6 0.000000973 -0.000000256 0.000000283 30 6 0.000000730 -0.000000237 0.000000217 31 6 0.000001142 -0.000000373 0.000000420 32 1 -0.000000694 -0.000000020 -0.000000359 33 1 -0.000000891 -0.000000187 -0.000000556 34 1 -0.000000683 0.000000563 -0.000000003 35 1 -0.000000145 0.000000995 0.000000525 36 1 0.000000219 -0.000000030 0.000000089 37 1 -0.000000218 -0.000000181 -0.000000233 38 1 0.000000163 -0.000000304 -0.000000101 39 1 0.000000586 -0.000000409 0.000000057 40 1 0.000001191 -0.000000265 0.000000439 41 1 0.000000764 -0.000000173 0.000000284 42 1 -0.000000031 -0.000000287 -0.000000190 43 1 -0.000000287 -0.000000408 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000008 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 5.46D-12 DEPred=-1.01D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00336 0.00436 0.00556 0.00849 Eigenvalues --- 0.01237 0.01466 0.01484 0.01621 0.01735 Eigenvalues --- 0.01758 0.01777 0.01949 0.02011 0.02016 Eigenvalues --- 0.02019 0.02070 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02142 0.02160 0.02166 0.02238 Eigenvalues --- 0.02258 0.02322 0.02391 0.02428 0.02448 Eigenvalues --- 0.02505 0.03777 0.04641 0.04850 0.05480 Eigenvalues --- 0.05765 0.06332 0.06461 0.07204 0.07543 Eigenvalues --- 0.07819 0.08187 0.09464 0.12289 0.12895 Eigenvalues --- 0.14928 0.15327 0.15797 0.15931 0.15982 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16102 Eigenvalues --- 0.16229 0.17268 0.19141 0.19763 0.22040 Eigenvalues --- 0.22618 0.22817 0.23059 0.23282 0.23769 Eigenvalues --- 0.23997 0.24085 0.24407 0.24622 0.24917 Eigenvalues --- 0.25075 0.25104 0.25386 0.25743 0.25890 Eigenvalues --- 0.26583 0.28072 0.31122 0.33048 0.33536 Eigenvalues --- 0.34425 0.34631 0.35025 0.35106 0.35287 Eigenvalues --- 0.35385 0.35405 0.35479 0.35570 0.35719 Eigenvalues --- 0.35919 0.35974 0.36195 0.36570 0.38778 Eigenvalues --- 0.39031 0.39847 0.40423 0.41303 0.41941 Eigenvalues --- 0.42489 0.42645 0.44126 0.44754 0.44951 Eigenvalues --- 0.45316 0.45902 0.46098 0.46115 0.47922 Eigenvalues --- 0.48131 0.49542 0.50485 0.50602 0.50980 Eigenvalues --- 0.52317 0.52998 0.53504 0.54547 0.55345 Eigenvalues --- 0.58689 0.64735 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.65950511D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.55854539D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 -0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 -0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 -0.00000 0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 -0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 0.00000 0.00000 0.00000 0.00000 2.80615 R23 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 -0.00000 0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 -0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 -0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 -0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 0.00000 0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 -0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 -0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 -0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 -0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 -0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A28 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A31 2.13432 -0.00000 0.00000 -0.00000 -0.00000 2.13432 A32 2.07115 -0.00000 0.00000 0.00000 0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 A45 2.00904 -0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 -0.00000 0.00000 -0.00000 -0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 -0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A58 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 -0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12817 -0.00000 0.00000 -0.00000 -0.00000 1.12817 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 -0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 -0.00000 0.00000 -0.00000 -0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 -0.00000 0.00000 -0.00000 -0.00000 1.13373 D39 -0.04044 0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 -0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 0.00000 0.00000 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D63 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06670 D72 -3.12685 0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -3.09385 0.00000 0.00000 0.00001 0.00001 -3.09384 D80 0.04792 0.00000 0.00000 0.00001 0.00001 0.04793 D81 0.05722 0.00000 0.00000 0.00001 0.00001 0.05723 D82 -3.08420 0.00000 0.00000 0.00001 0.00001 -3.08419 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D87 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.047306D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178030 5.330328 7.730186 2 9 0 -0.352882 7.443771 1.380226 3 9 0 2.909362 10.176698 4.807713 4 8 0 2.680708 5.922014 5.015104 5 1 0 1.731768 5.729108 4.975717 6 7 0 5.249966 6.054636 1.654332 7 7 0 4.961450 8.133724 2.521383 8 7 0 4.759885 7.181856 3.477081 9 7 0 1.859515 7.716621 8.755529 10 7 0 -0.060417 9.160751 15.994492 11 6 0 5.251104 7.404953 1.454618 12 6 0 4.933683 5.954627 2.936068 13 6 0 4.386118 7.547831 4.828834 14 6 0 2.869995 7.325267 5.116769 15 6 0 1.982092 8.111185 4.083439 16 6 0 1.173056 7.414092 3.175816 17 6 0 0.426731 8.133059 2.249147 18 6 0 0.412363 9.532064 2.231665 19 6 0 1.241763 10.210055 3.109648 20 6 0 2.015710 9.506583 3.993983 21 6 0 2.515127 7.838555 6.464243 22 6 0 2.177199 7.115189 7.594542 23 6 0 1.755407 5.489081 9.366635 24 6 0 1.630069 6.836783 9.746097 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078505 6.424708 12.165534 27 6 0 0.736619 6.894726 13.426854 28 6 0 0.579619 8.274765 13.639079 29 6 0 0.769836 9.174095 12.575563 30 6 0 1.111163 8.693865 11.318840 31 6 0 0.226520 8.763799 14.938804 32 1 0 5.477159 7.862359 0.501133 33 1 0 4.820131 5.044633 3.505980 34 1 0 1.146713 6.332549 3.137031 35 1 0 -0.286011 10.036858 1.565666 36 1 0 2.515929 8.915211 6.590327 37 1 0 1.611040 4.610615 9.979312 38 1 0 1.198698 5.356436 12.026121 39 1 0 0.592013 6.201118 14.247285 40 1 0 0.649063 10.238949 12.739762 41 1 0 1.258338 9.382216 10.495489 42 1 0 4.637844 8.596668 4.964920 43 1 0 4.954799 6.938725 5.535066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155009 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818737 4.495930 4.603912 0.969150 0.000000 6 N 6.846709 5.778991 5.693297 4.232430 4.849256 7 N 6.537437 5.479087 3.689460 4.038823 4.715589 8 N 5.308769 5.532250 3.763522 2.876750 3.677754 9 N 2.616710 7.704819 4.768585 4.229155 4.272412 10 N 9.379848 14.717688 11.618768 11.770733 11.679106 11 C 7.289075 5.604615 4.940605 4.634987 5.252839 12 C 5.564795 5.708412 5.042501 3.065836 3.803063 13 C 4.267413 5.861898 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590242 3.633855 2.377130 2.479624 2.555995 16 C 5.108261 2.356589 3.648265 2.807542 2.528037 17 C 6.400323 1.355706 4.109279 4.197576 3.862160 18 C 7.141841 2.381494 3.645076 5.091698 4.871665 19 C 6.785108 3.631270 2.380214 4.908016 4.878647 20 C 5.605949 4.086214 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408433 2.697985 22 C 1.790007 6.717663 4.204202 2.886293 2.996309 23 C 1.697580 8.488134 6.639964 4.469836 4.397537 24 C 2.575571 8.619068 6.097479 4.931830 4.898348 25 C 4.010745 9.850074 7.099973 6.395080 6.338278 26 C 4.698823 10.927498 8.459728 7.344958 7.252867 27 C 6.080874 12.108249 9.475322 8.688106 8.588987 28 C 6.792617 12.322321 9.329420 9.182754 9.102838 29 C 6.343125 11.383764 8.119253 8.449143 8.399459 30 C 5.032894 10.123350 6.915713 7.062841 7.029235 31 C 8.219567 13.635000 10.575109 10.610307 10.523223 32 H 8.339943 5.910787 5.522353 5.653407 6.212939 33 H 4.990615 6.085619 5.628822 2.761228 3.488068 34 H 4.813017 2.563194 4.547042 2.459439 2.021682 35 H 8.137827 2.600569 4.554211 6.134492 5.852913 36 H 3.776882 6.127019 2.218975 3.386401 3.656928 37 H 2.428587 9.264343 7.707941 5.244743 5.128506 38 H 4.406226 10.958989 8.846847 7.188226 7.080342 39 H 6.763601 12.961412 10.501469 9.469621 9.353278 40 H 7.178311 11.741208 8.248043 9.079309 9.043854 41 H 4.991045 9.457358 5.975607 6.635568 6.636054 42 H 4.936229 6.251923 2.347096 3.314615 4.082682 43 H 3.887923 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042659 6.975712 6.046498 0.000000 10 N 15.604112 14.415221 13.558647 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578929 12 C 1.323965 2.218378 1.352403 6.813315 14.343735 13 C 3.612939 2.449206 1.449440 4.672381 12.126216 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690323 12.130401 16 C 4.558972 3.911276 3.606942 5.629915 12.995797 17 C 5.285569 4.542884 4.603133 6.675275 13.792316 18 C 5.985668 4.767964 5.096615 6.924658 13.775951 19 C 5.954086 4.300381 4.656412 6.202805 12.992918 20 C 5.277340 3.568007 3.633461 5.089271 12.183683 21 C 5.813515 4.649491 3.793854 2.386355 9.960286 22 C 6.771467 5.875918 4.860884 1.345561 8.930309 23 C 8.485954 8.008141 6.824897 2.312190 7.791461 24 C 8.898993 8.060810 7.015368 1.344613 6.877573 25 C 10.322793 9.370664 8.380606 2.445976 5.401906 26 C 11.314743 10.536017 9.466522 3.729229 4.841900 27 C 12.635993 11.760680 10.736251 4.874185 3.516093 28 C 13.052789 11.950879 11.042431 5.079244 2.596649 29 C 12.209663 10.942511 10.132713 4.231346 3.518320 30 C 10.839647 9.619445 8.780235 2.843519 4.842758 31 C 14.458623 13.304470 12.426787 6.480444 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592612 14.025873 34 H 4.371764 4.263271 3.727193 5.830203 13.220068 35 H 6.820043 5.663140 6.104556 7.853720 14.457161 36 H 6.326286 4.811196 4.210957 2.560390 9.753777 37 H 9.199581 8.902711 7.668475 3.347635 7.725276 38 H 11.156804 10.593001 9.439295 4.087043 5.639695 39 H 13.427600 12.661900 11.590094 5.836325 3.498260 40 H 12.710765 11.289106 10.584986 4.868413 3.501306 41 H 10.255338 8.880211 8.146193 2.482556 5.659258 42 H 4.218603 2.507969 2.056757 4.781455 12.001804 43 H 3.991094 3.241967 2.081443 4.534015 11.810563 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426407 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761725 3.852962 2.405047 18 C 5.342455 5.808320 5.145212 4.385628 2.812830 19 C 5.165514 5.636406 4.464303 3.873199 2.429323 20 C 4.618766 4.717006 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454930 22 C 6.872519 5.535927 3.565900 2.581367 3.654849 23 C 8.859485 7.188210 5.634778 4.761853 5.902455 24 C 9.065503 7.620273 5.681626 4.817335 5.814956 25 C 10.430712 9.046885 7.002406 6.188812 7.092515 26 C 11.536689 10.013312 8.125815 7.328406 8.305476 27 C 12.805285 11.338241 9.363297 8.590353 9.504229 28 C 13.078243 11.785388 9.624879 8.875649 9.659397 29 C 12.119697 10.982826 8.702531 7.966332 8.643814 30 C 10.775124 9.611762 7.359273 6.590314 7.310887 31 C 14.453933 13.195246 10.999651 10.272766 11.015757 32 H 1.081413 3.140656 4.474181 5.328215 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811084 3.851345 2.806163 2.181076 35 H 6.131794 6.766670 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910360 2.196510 2.686248 37 H 9.681364 7.902760 6.546428 5.709521 6.866803 38 H 11.505438 9.845660 8.170850 7.376224 8.443254 39 H 13.667797 12.118353 10.242855 9.477301 10.434771 40 H 12.512585 11.525008 9.153714 8.457665 9.013117 41 H 10.079142 9.077521 6.727478 5.979892 6.576757 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713296 5.020389 4.301019 3.022237 22 C 4.541231 5.716068 6.141366 5.528789 4.325375 23 C 6.509304 7.708088 8.310071 7.855018 6.713677 24 C 6.611410 7.702766 8.075521 7.454676 6.353217 25 C 7.920353 8.923434 9.176503 8.494003 7.468919 26 C 9.044493 10.083551 10.429821 9.816546 8.783538 27 C 10.273461 11.250361 11.506213 10.848562 9.871014 28 C 10.515361 11.391839 11.477712 10.726262 9.828917 29 C 9.571596 10.384428 10.356262 9.534121 8.677918 30 C 8.243209 9.112754 9.152467 8.349055 7.425109 31 C 11.877943 12.706900 12.731699 11.960406 11.114947 32 H 5.087256 5.351230 5.606676 5.500419 5.185085 33 H 4.361708 5.515430 6.417891 6.296298 5.292628 34 H 1.082559 2.132732 3.405268 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880815 4.878877 3.926225 2.709417 37 H 7.371491 8.577042 9.256539 8.870308 7.743282 38 H 9.086391 10.192879 10.676402 10.151993 9.077801 39 H 11.152862 12.153807 12.470068 11.854986 10.866609 40 H 9.986163 10.702205 10.534506 9.648379 8.882158 41 H 7.580132 8.381773 8.308364 7.432108 6.546652 42 H 4.074816 5.032278 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047113 4.751617 3.027777 2.515493 1.405307 27 C 7.247886 6.011633 4.415783 3.788084 2.428559 28 C 7.444109 6.358720 5.234147 4.280952 2.805258 29 C 6.494455 5.570488 4.984766 3.769470 2.428635 30 C 5.125406 4.183187 3.807466 2.488280 1.405960 31 C 8.826777 7.775684 6.641562 5.713803 4.238128 32 H 6.658294 7.859036 9.903586 10.065847 11.412087 33 H 4.676576 5.290428 6.628525 7.233765 8.680761 34 H 3.900122 4.641533 6.315846 6.645874 8.019268 35 H 6.055986 7.137990 9.257688 8.990623 10.031723 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238431 2.945255 38 H 6.231243 4.867193 2.720365 2.752457 2.169678 39 H 8.182623 6.899806 5.067665 4.662866 3.411186 40 H 6.973251 6.210182 5.929859 4.636716 3.411771 41 H 4.495927 3.794630 4.083857 2.679366 2.152533 42 H 2.707144 3.894158 6.110698 5.916381 7.111121 43 H 2.761352 3.462318 5.197933 5.366285 6.681125 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548835 13.801568 14.027174 13.025798 11.695132 33 H 9.533743 10.886764 11.449690 10.757076 9.386912 34 H 9.029231 10.313325 10.695177 9.864193 8.515814 35 H 11.281256 12.312861 12.231991 11.094008 9.943849 36 H 6.273095 7.347544 7.337873 6.240105 4.937732 37 H 2.890345 4.226974 5.280503 5.317282 4.326331 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320766 9.472090 9.581955 8.556681 7.267684 43 H 7.697596 8.948480 9.306033 8.489959 7.162828 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870234 4.171375 0.000000 34 H 12.084684 5.295379 3.910096 0.000000 35 H 13.443371 6.251064 7.399987 4.271275 0.000000 36 H 8.658025 6.852421 5.459296 4.524395 5.861415 37 H 6.615315 10.740419 7.238140 7.070889 10.189817 38 H 4.586826 12.546323 9.263088 8.942674 11.555598 39 H 2.679387 14.682679 11.601296 11.124869 13.278076 40 H 2.681492 13.369470 11.386020 10.378827 11.214973 41 H 4.603275 10.954249 8.964052 7.966168 9.085996 42 H 10.907158 4.600984 3.844305 4.544822 6.154139 43 H 10.682594 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629316 2.217138 0.000000 39 H 8.348458 4.667302 2.452575 0.000000 40 H 6.561480 6.342209 4.964908 4.310447 0.000000 41 H 4.129155 4.812381 4.307354 4.963803 2.478299 42 H 2.691829 7.084793 8.496316 10.405273 8.891323 43 H 3.311821 6.029275 7.664577 9.771424 9.018785 41 42 43 41 H 0.000000 42 H 6.528809 0.000000 43 H 6.651336 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098672 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267057811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2607 1225. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 2 cycles NFock= 2 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 -0.000000331 -0.000000098 -0.000000254 2 9 -0.000000659 0.000001042 0.000000298 3 9 0.000000256 0.000000059 0.000000160 4 8 -0.000000529 0.000000087 -0.000000227 5 1 -0.000000601 0.000000271 -0.000000128 6 7 -0.000000912 -0.000000092 -0.000000513 7 7 -0.000000410 -0.000000111 -0.000000266 8 7 -0.000000474 -0.000000167 -0.000000351 9 7 0.000000230 -0.000000078 0.000000070 10 7 0.000001368 -0.000000456 0.000000400 11 6 -0.000000672 -0.000000072 -0.000000371 12 6 -0.000000782 -0.000000148 -0.000000477 13 6 -0.000000251 -0.000000235 -0.000000275 14 6 -0.000000236 0.000000021 -0.000000154 15 6 -0.000000256 0.000000328 0.000000048 16 6 -0.000000488 0.000000562 0.000000080 17 6 -0.000000415 0.000000830 0.000000271 18 6 -0.000000127 0.000000855 0.000000441 19 6 0.000000041 0.000000326 0.000000341 20 6 0.000000004 0.000000407 0.000000172 21 6 0.000000010 -0.000000004 -0.000000052 22 6 -0.000000022 -0.000000104 -0.000000025 23 6 -0.000000130 -0.000000154 -0.000000122 24 6 0.000000183 -0.000000202 0.000000012 25 6 0.000000433 -0.000000236 0.000000082 26 6 0.000000387 -0.000000287 0.000000005 27 6 0.000000628 -0.000000409 0.000000080 28 6 0.000000925 -0.000000356 0.000000227 29 6 0.000000980 -0.000000249 0.000000283 30 6 0.000000733 -0.000000237 0.000000224 31 6 0.000001142 -0.000000375 0.000000418 32 1 -0.000000695 -0.000000019 -0.000000361 33 1 -0.000000889 -0.000000188 -0.000000557 34 1 -0.000000681 0.000000562 -0.000000002 35 1 -0.000000140 0.000000984 0.000000536 36 1 0.000000217 -0.000000008 0.000000095 37 1 -0.000000221 -0.000000202 -0.000000221 38 1 0.000000151 -0.000000312 -0.000000105 39 1 0.000000573 -0.000000408 0.000000056 40 1 0.000001202 -0.000000265 0.000000445 41 1 0.000000776 -0.000000168 0.000000283 42 1 -0.000000033 -0.000000282 -0.000000188 43 1 -0.000000285 -0.000000411 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000437 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 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 Trust test= 0.00D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00345 0.00436 0.00545 0.00853 Eigenvalues --- 0.01239 0.01465 0.01484 0.01620 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02010 0.02016 Eigenvalues --- 0.02019 0.02072 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02140 0.02160 0.02166 0.02237 Eigenvalues --- 0.02252 0.02322 0.02391 0.02428 0.02448 Eigenvalues --- 0.02504 0.03777 0.04649 0.04852 0.05481 Eigenvalues --- 0.05763 0.06361 0.06463 0.07219 0.07546 Eigenvalues --- 0.07826 0.08187 0.09464 0.12271 0.12886 Eigenvalues --- 0.14899 0.15362 0.15794 0.15929 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16101 Eigenvalues --- 0.16235 0.17243 0.19138 0.19824 0.22040 Eigenvalues --- 0.22619 0.22812 0.23059 0.23265 0.23769 Eigenvalues --- 0.23993 0.24088 0.24402 0.24618 0.24916 Eigenvalues --- 0.25075 0.25107 0.25390 0.25740 0.25889 Eigenvalues --- 0.26589 0.28093 0.31128 0.33052 0.33544 Eigenvalues --- 0.34428 0.34635 0.35025 0.35102 0.35288 Eigenvalues --- 0.35386 0.35405 0.35480 0.35571 0.35718 Eigenvalues --- 0.35919 0.35976 0.36202 0.36571 0.38775 Eigenvalues --- 0.39032 0.39856 0.40388 0.41310 0.41942 Eigenvalues --- 0.42492 0.42564 0.44131 0.44767 0.44951 Eigenvalues --- 0.45311 0.45901 0.46094 0.46116 0.47937 Eigenvalues --- 0.48157 0.49555 0.50489 0.50611 0.51006 Eigenvalues --- 0.52322 0.52999 0.53481 0.54562 0.55352 Eigenvalues --- 0.58699 0.64752 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.45976215D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.38416369D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 -0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 0.00000 0.00000 1.83143 R6 2.68267 -0.00000 0.00000 0.00000 0.00000 2.68267 R7 2.57949 0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 0.00000 -0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 -0.00000 0.00000 -0.00000 -0.00000 2.19922 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 -0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 0.00000 0.00000 2.65518 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 0.00000 0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R46 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55048 0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21403 -0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A15 1.96809 0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A18 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A23 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 0.00000 0.00000 -0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 0.00000 -0.00000 -0.00000 2.12582 A29 2.05859 -0.00000 0.00000 0.00000 0.00000 2.05859 A30 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A35 2.13051 0.00000 0.00000 0.00000 0.00000 2.13051 A36 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A37 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A38 2.14688 0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A40 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A41 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A42 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A43 2.23806 0.00000 0.00000 0.00000 0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 -0.00000 0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A59 2.10739 -0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A64 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A66 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A69 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 -0.00000 0.00000 -0.00000 -0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08762 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13656 -0.00000 0.00000 0.00001 0.00001 3.13657 D5 -2.91121 -0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 -0.00000 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0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 -0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 0.00000 0.00000 -3.12684 D73 -3.07674 -0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01291 D75 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.13036 0.00000 0.00000 -0.00001 -0.00001 -3.13036 D78 0.00225 -0.00000 0.00000 -0.00001 -0.00001 0.00224 D79 -3.09384 -0.00000 0.00000 -0.00007 -0.00007 -3.09391 D80 0.04793 -0.00000 0.00000 -0.00007 -0.00007 0.04786 D81 0.05723 -0.00000 0.00000 -0.00008 -0.00008 0.05715 D82 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0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.151872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178056 5.330327 7.730192 2 9 0 -0.352889 7.443734 1.380239 3 9 0 2.909340 10.176699 4.807709 4 8 0 2.680729 5.922013 5.015108 5 1 0 1.731791 5.729098 4.975724 6 7 0 5.249969 6.054657 1.654324 7 7 0 4.961444 8.133744 2.521377 8 7 0 4.759888 7.181874 3.477076 9 7 0 1.859521 7.716619 8.755530 10 7 0 -0.060427 9.160759 15.994486 11 6 0 5.251099 7.404974 1.454611 12 6 0 4.933692 5.954646 2.936062 13 6 0 4.386123 7.547847 4.828830 14 6 0 2.870002 7.325268 5.116770 15 6 0 1.982088 8.111176 4.083442 16 6 0 1.173056 7.414073 3.175823 17 6 0 0.426720 8.133031 2.249156 18 6 0 0.412338 9.532036 2.231672 19 6 0 1.241735 10.210036 3.109651 20 6 0 2.015693 9.506574 3.993984 21 6 0 2.515134 7.838555 6.464244 22 6 0 2.177212 7.115187 7.594545 23 6 0 1.755428 5.489080 9.366639 24 6 0 1.630078 6.836781 9.746099 25 6 0 1.269224 7.314872 11.094963 26 6 0 1.078422 6.424703 12.165515 27 6 0 0.736533 6.894722 13.426833 28 6 0 0.579614 8.274768 13.639076 29 6 0 0.769915 9.174102 12.575579 30 6 0 1.111245 8.693871 11.318857 31 6 0 0.226512 8.763804 14.938800 32 1 0 5.477147 7.862382 0.501125 33 1 0 4.820147 5.044652 3.505974 34 1 0 1.146723 6.332530 3.137040 35 1 0 -0.286044 10.036822 1.565674 36 1 0 2.515927 8.915211 6.590328 37 1 0 1.611071 4.610613 9.979318 38 1 0 1.198546 5.356425 12.026088 39 1 0 0.591860 6.201111 14.247249 40 1 0 0.649205 10.238962 12.739791 41 1 0 1.258484 9.382226 10.495521 42 1 0 4.637838 8.596687 4.964913 43 1 0 4.954812 6.938748 5.535060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155003 0.000000 3 F 5.706400 5.464320 0.000000 4 O 2.823908 4.973001 4.265869 0.000000 5 H 2.818735 4.495929 4.603912 0.969150 0.000000 6 N 6.846712 5.778986 5.693295 4.232429 4.849254 7 N 6.537441 5.479091 3.689460 4.038825 4.715591 8 N 5.308773 5.532249 3.763521 2.876750 3.677754 9 N 2.616710 7.704813 4.768586 4.229156 4.272410 10 N 9.379850 14.717674 11.618762 11.770734 11.679104 11 C 7.289079 5.604616 4.940603 4.634988 5.252840 12 C 5.564799 5.708407 5.042499 3.065834 3.803060 13 C 4.267418 5.861898 3.015327 2.363557 3.221010 14 C 3.359844 4.935861 2.868401 1.419608 1.965497 15 C 4.590240 3.633855 2.377130 2.479624 2.555995 16 C 5.108258 2.356589 3.648265 2.807542 2.528036 17 C 6.400318 1.355706 4.109279 4.197576 3.862159 18 C 7.141837 2.381494 3.645076 5.091697 4.871664 19 C 6.785105 3.631269 2.380214 4.908015 4.878646 20 C 5.605947 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892478 2.408434 2.697986 22 C 1.790007 6.717659 4.204203 2.886294 2.996309 23 C 1.697580 8.488125 6.639965 4.469837 4.397534 24 C 2.575571 8.619058 6.097480 4.931830 4.898345 25 C 4.010746 9.850062 7.099972 6.395080 6.338276 26 C 4.698824 10.927454 8.459731 7.344959 7.252852 27 C 6.080875 12.108207 9.475324 8.688106 8.588973 28 C 6.792619 12.322308 9.329417 9.182755 9.102836 29 C 6.343126 11.383782 8.119245 8.449143 8.399467 30 C 5.032895 10.123372 6.915705 7.062842 7.029246 31 C 8.219569 13.634986 10.575105 10.610308 10.523221 32 H 8.339947 5.910790 5.522352 5.653408 6.212940 33 H 4.990618 6.085610 5.628820 2.761224 3.488062 34 H 4.813014 2.563194 4.547042 2.459438 2.021681 35 H 8.137822 2.600569 4.554210 6.134491 5.852912 36 H 3.776882 6.127020 2.218977 3.386401 3.656929 37 H 2.428586 9.264333 7.707942 5.244743 5.128503 38 H 4.406229 10.958919 8.846856 7.188227 7.080316 39 H 6.763603 12.961351 10.501473 9.469621 9.353257 40 H 7.178312 11.741248 8.248030 9.079310 9.043870 41 H 4.991046 9.457411 5.975593 6.635569 6.636077 42 H 4.936233 6.251923 2.347096 3.314615 4.082682 43 H 3.887930 6.759382 3.898375 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198458 1.363833 0.000000 9 N 8.042660 6.975714 6.046500 0.000000 10 N 15.604116 14.415222 13.558650 7.627203 0.000000 11 C 1.365007 1.324007 2.093185 8.056261 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343739 13 C 3.612939 2.449206 1.449440 4.672384 12.126219 14 C 4.389445 3.429843 2.506158 3.796683 11.414077 15 C 4.561680 3.364092 2.991229 4.690321 12.130395 16 C 4.558968 3.911279 3.606942 5.629911 12.995788 17 C 5.285565 4.542887 4.603133 6.675269 13.792303 18 C 5.985664 4.767968 5.096615 6.924652 13.775936 19 C 5.954082 4.300383 4.656411 6.202801 12.992906 20 C 5.277336 3.568008 3.633460 5.089268 12.183674 21 C 5.813514 4.649492 3.793854 2.386355 9.960284 22 C 6.771468 5.875920 4.860886 1.345561 8.930309 23 C 8.485959 8.008146 6.824903 2.312190 7.791464 24 C 8.898997 8.060814 7.015373 1.344613 6.877574 25 C 10.322797 9.370668 8.380611 2.445976 5.401907 26 C 11.314764 10.536037 9.466545 3.729231 4.841900 27 C 12.636011 11.760698 10.736271 4.874186 3.516093 28 C 13.052792 11.950881 11.042435 5.079244 2.596649 29 C 12.209653 10.942497 10.132700 4.231344 3.518320 30 C 10.839635 9.619430 8.780220 2.843516 4.842758 31 C 14.458627 13.304471 12.426790 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013527 16.504386 33 H 2.152549 3.245287 2.138267 6.592614 14.025879 34 H 4.371760 4.263274 3.727193 5.830199 13.220061 35 H 6.820039 5.663144 6.104556 7.853714 14.457144 36 H 6.326285 4.811196 4.210957 2.560389 9.753773 37 H 9.199585 8.902715 7.668480 3.347635 7.725282 38 H 11.156839 10.593037 9.439335 4.087047 5.639694 39 H 13.427628 12.661928 11.590125 5.836327 3.498261 40 H 12.710743 11.289080 10.584960 4.868409 3.501306 41 H 10.255312 8.880180 8.146161 2.482551 5.659258 42 H 4.218603 2.507968 2.056757 4.781458 12.001807 43 H 3.991095 3.241966 2.081443 4.534020 11.810570 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486251 2.533909 0.000000 14 C 4.368911 3.300441 1.559190 0.000000 15 C 4.253928 3.831327 2.579210 1.572835 0.000000 16 C 4.426408 4.041014 3.615816 2.579687 1.401519 17 C 4.943278 5.052722 4.761725 3.852962 2.405047 18 C 5.342455 5.808315 5.145212 4.385628 2.812830 19 C 5.165513 5.636402 4.464303 3.873199 2.429322 20 C 4.618765 4.717002 3.186302 2.597804 1.398666 21 C 5.724502 4.674036 2.501937 1.484952 2.454930 22 C 6.872521 5.535928 3.565902 2.581368 3.654847 23 C 8.859490 7.188216 5.634784 4.761854 5.902452 24 C 9.065507 7.620278 5.681631 4.817335 5.814953 25 C 10.430716 9.046890 7.002411 6.188812 7.092511 26 C 11.536708 10.013335 8.125841 7.328410 8.305463 27 C 12.805302 11.338261 9.363319 8.590355 9.504216 28 C 13.078246 11.785393 9.624883 8.875648 9.659392 29 C 12.119684 10.982815 8.702516 7.966328 8.643817 30 C 10.775110 9.611749 7.359256 6.590310 7.310892 31 C 14.453935 13.195251 10.999655 10.272765 11.015751 32 H 1.081413 3.140656 4.474181 5.328215 5.011021 33 H 3.156728 1.079714 2.864317 3.405722 4.218011 34 H 4.563617 3.811078 3.851345 2.806163 2.181076 35 H 6.131795 6.766666 6.218707 5.470231 3.897652 36 H 6.011453 5.288118 2.910359 2.196511 2.686249 37 H 9.681368 7.902765 6.546433 5.709522 6.866801 38 H 11.505472 9.845698 8.170894 7.376231 8.443235 39 H 13.667823 12.118384 10.242888 9.477305 10.434753 40 H 12.512561 11.524985 9.153685 8.457659 9.013125 41 H 10.079114 9.077493 6.727440 5.979885 6.576772 42 H 3.757457 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779153 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391370 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577020 4.713295 5.020388 4.301019 3.022237 22 C 4.541229 5.716065 6.141363 5.528786 4.325374 23 C 6.509298 7.708081 8.310063 7.855012 6.713675 24 C 6.611404 7.702758 8.075513 7.454670 6.353214 25 C 7.920345 8.923424 9.176492 8.493995 7.468914 26 C 9.044467 10.083515 10.429786 9.816522 8.783526 27 C 10.273436 11.250327 11.506179 10.848538 9.871001 28 C 10.515353 11.391828 11.477700 10.726251 9.828910 29 C 9.571605 10.384441 10.356273 9.534126 8.677918 30 C 8.243222 9.112771 9.152483 8.349063 7.425112 31 C 11.877935 12.706888 12.731686 11.960394 11.114939 32 H 5.087258 5.351232 5.606678 5.500419 5.185084 33 H 4.361700 5.515422 6.417885 6.296293 5.292624 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964285 4.880816 4.878878 3.926226 2.709418 37 H 7.371485 8.577034 9.256533 8.870303 7.743280 38 H 9.086350 10.192824 10.676350 10.151959 9.077784 39 H 11.152827 12.153757 12.470020 11.854953 10.866593 40 H 9.986185 10.702236 10.534534 9.648395 8.882163 41 H 7.580164 8.381816 8.308406 7.432135 6.546664 42 H 4.074816 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543649 2.237421 1.405704 0.000000 25 C 4.823909 3.621774 2.560667 1.475879 0.000000 26 C 6.047116 4.751619 3.027777 2.515493 1.405307 27 C 7.247888 6.011634 4.415784 3.788084 2.428560 28 C 7.444107 6.358719 5.234149 4.280952 2.805258 29 C 6.494450 5.570486 4.984769 3.769470 2.428635 30 C 5.125401 4.183184 3.807468 2.488280 1.405960 31 C 8.826776 7.775683 6.641564 5.713804 4.238128 32 H 6.658294 7.859038 9.903591 10.065851 11.412090 33 H 4.676574 5.290429 6.628531 7.233770 8.680767 34 H 3.900122 4.641531 6.315840 6.645869 8.019261 35 H 6.055985 7.137987 9.257679 8.990614 10.031711 36 H 1.084014 2.088843 4.474890 3.881171 4.940354 37 H 4.857230 3.504362 1.080703 2.238432 2.945257 38 H 6.231251 4.867198 2.720365 2.752458 2.169678 39 H 8.182626 6.899808 5.067666 4.662867 3.411186 40 H 6.973244 6.210179 5.929862 4.636716 3.411771 41 H 4.495918 3.794626 4.083860 2.679366 2.152533 42 H 2.707145 3.894160 6.110704 5.916387 7.111127 43 H 2.761353 3.462322 5.197942 5.366294 6.681134 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726695 2.457566 1.432871 2.459359 3.727147 32 H 12.548853 13.801584 14.027176 13.025785 11.695119 33 H 9.533766 10.886786 11.449696 10.757066 9.386900 34 H 9.029204 10.313300 10.695171 9.864205 8.515828 35 H 11.281214 12.312820 12.231976 11.094022 9.943868 36 H 6.273099 7.347545 7.337870 6.240097 4.937724 37 H 2.890346 4.226977 5.280509 5.317288 4.326337 38 H 1.084015 2.131174 3.391391 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879780 3.401363 2.146778 1.083234 42 H 8.320795 9.472115 9.581958 8.556662 7.267662 43 H 7.697635 8.948514 9.306041 8.489940 7.162805 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870240 4.171375 0.000000 34 H 12.084677 5.295381 3.910087 0.000000 35 H 13.443354 6.251066 7.399980 4.271275 0.000000 36 H 8.658021 6.852420 5.459294 4.524396 5.861416 37 H 6.615320 10.740423 7.238145 7.070883 10.189808 38 H 4.586826 12.546355 9.263128 8.942631 11.555535 39 H 2.679387 14.682704 11.601328 11.124833 13.278017 40 H 2.681492 13.369446 11.385999 10.378852 11.215009 41 H 4.603275 10.954223 8.964025 7.966202 9.086045 42 H 10.907160 4.600983 3.844306 4.544822 6.154139 43 H 10.682602 5.144554 2.779015 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629325 2.217134 0.000000 39 H 8.348462 4.667303 2.452574 0.000000 40 H 6.561468 6.342216 4.964908 4.310447 0.000000 41 H 4.129140 4.812387 4.307354 4.963803 2.478299 42 H 2.691828 7.084798 8.496366 10.405311 8.891287 43 H 3.311821 6.029283 7.664642 9.771474 9.018748 41 42 43 41 H 0.000000 42 H 6.528762 0.000000 43 H 6.651285 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546337 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5268061983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= 0.000067 -0.000038 0.000021 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2864 1381. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 5 cycles NFock= 5 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 -0.000000356 -0.000000087 -0.000000166 2 9 -0.000000687 0.000001012 0.000000260 3 9 0.000000304 0.000000061 0.000000198 4 8 -0.000000612 0.000000090 -0.000000198 5 1 -0.000000513 0.000000289 -0.000000126 6 7 -0.000000882 -0.000000080 -0.000000442 7 7 -0.000000390 -0.000000145 -0.000000333 8 7 -0.000000510 -0.000000190 -0.000000256 9 7 0.000000256 -0.000000208 0.000000039 10 7 0.000001354 -0.000000440 0.000000438 11 6 -0.000000685 -0.000000017 -0.000000456 12 6 -0.000000773 -0.000000187 -0.000000542 13 6 -0.000000261 -0.000000247 -0.000000226 14 6 -0.000000205 -0.000000021 -0.000000063 15 6 -0.000000188 0.000000396 0.000000154 16 6 -0.000000480 0.000000553 0.000000081 17 6 -0.000000508 0.000000611 0.000000167 18 6 -0.000000187 0.000000812 0.000000335 19 6 0.000000213 0.000000758 0.000000509 20 6 -0.000000079 0.000000225 0.000000136 21 6 -0.000000050 -0.000000062 0.000000032 22 6 -0.000000018 0.000000040 -0.000000109 23 6 -0.000000113 -0.000000115 -0.000000163 24 6 0.000000158 -0.000000167 -0.000000054 25 6 0.000000439 -0.000000240 0.000000103 26 6 0.000000398 -0.000000307 -0.000000054 27 6 0.000000631 -0.000000332 0.000000152 28 6 0.000000915 -0.000000338 0.000000246 29 6 0.000000947 -0.000000271 0.000000315 30 6 0.000000734 -0.000000259 0.000000235 31 6 0.000001179 -0.000000432 0.000000292 32 1 -0.000000692 -0.000000019 -0.000000360 33 1 -0.000000896 -0.000000149 -0.000000549 34 1 -0.000000683 0.000000568 0.000000015 35 1 -0.000000196 0.000000996 0.000000494 36 1 0.000000248 -0.000000065 0.000000055 37 1 -0.000000212 -0.000000168 -0.000000242 38 1 0.000000186 -0.000000293 -0.000000095 39 1 0.000000599 -0.000000400 0.000000048 40 1 0.000001180 -0.000000291 0.000000431 41 1 0.000000748 -0.000000177 0.000000278 42 1 -0.000000017 -0.000000308 -0.000000186 43 1 -0.000000295 -0.000000398 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000438 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 0.000000036 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= 5.91D-12 DEPred=-8.15D-12 R=-7.25D-01 Trust test=-7.25D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00331 0.00436 0.00559 0.00847 Eigenvalues --- 0.01235 0.01466 0.01485 0.01621 0.01735 Eigenvalues --- 0.01758 0.01779 0.01949 0.02009 0.02016 Eigenvalues --- 0.02019 0.02069 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02143 0.02160 0.02166 0.02240 Eigenvalues --- 0.02267 0.02322 0.02392 0.02428 0.02448 Eigenvalues --- 0.02505 0.03782 0.04642 0.04850 0.05480 Eigenvalues --- 0.05764 0.06337 0.06459 0.07204 0.07534 Eigenvalues --- 0.07823 0.08187 0.09462 0.12288 0.12892 Eigenvalues --- 0.14919 0.15326 0.15794 0.15929 0.15982 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16101 Eigenvalues --- 0.16230 0.17271 0.19139 0.19767 0.22039 Eigenvalues --- 0.22613 0.22812 0.23059 0.23273 0.23769 Eigenvalues --- 0.23996 0.24091 0.24412 0.24618 0.24918 Eigenvalues --- 0.25075 0.25103 0.25393 0.25746 0.25900 Eigenvalues --- 0.26584 0.28090 0.31117 0.33052 0.33544 Eigenvalues --- 0.34425 0.34633 0.35025 0.35098 0.35287 Eigenvalues --- 0.35385 0.35406 0.35478 0.35570 0.35716 Eigenvalues --- 0.35919 0.35977 0.36194 0.36572 0.38763 Eigenvalues --- 0.39035 0.39858 0.40401 0.41310 0.41943 Eigenvalues --- 0.42484 0.42699 0.44127 0.44777 0.44952 Eigenvalues --- 0.45316 0.45904 0.46102 0.46116 0.47915 Eigenvalues --- 0.48134 0.49535 0.50488 0.50616 0.50986 Eigenvalues --- 0.52311 0.53000 0.53507 0.54568 0.55373 Eigenvalues --- 0.58688 0.64737 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.84619670D-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: 0.37724 0.62276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 -0.00000 -0.00000 0.00000 -0.00000 3.20796 R3 2.56191 0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 -0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 -0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 0.00000 0.00000 2.57949 R8 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 -0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 -0.00000 -0.00000 -0.00000 2.73904 R13 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R14 2.54095 -0.00000 -0.00000 0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 -0.00000 0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 0.00000 -0.00000 0.00000 0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 -0.00000 0.00000 2.62708 R26 2.04574 -0.00000 -0.00000 0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 -0.00000 -0.00000 0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R33 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 -0.00000 -0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 -0.00000 -0.00000 -0.00000 -0.00000 2.78901 R36 2.65565 -0.00000 -0.00000 -0.00000 -0.00000 2.65565 R37 2.65688 -0.00000 -0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R40 2.65518 -0.00000 -0.00000 0.00000 0.00000 2.65518 R41 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R43 2.70773 -0.00000 -0.00000 0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R45 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 A1 1.55048 -0.00000 -0.00000 -0.00000 -0.00000 1.55048 A2 1.90733 -0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 0.00000 0.00000 0.00000 0.00000 1.78520 A5 1.91136 -0.00000 -0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 -0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 -0.00000 0.00000 -0.00000 1.96433 A9 2.01135 -0.00000 -0.00000 -0.00000 -0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 0.00000 0.00000 1.96809 A16 1.87614 -0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 -0.00000 -0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 -0.00000 -0.00000 0.00000 -0.00000 1.83126 A22 1.95153 0.00000 0.00000 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D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.378127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178040 5.330328 7.730188 2 9 0 -0.352887 7.443758 1.380234 3 9 0 2.909355 10.176698 4.807711 4 8 0 2.680717 5.922013 5.015105 5 1 0 1.731778 5.729104 4.975720 6 7 0 5.249967 6.054644 1.654328 7 7 0 4.961446 8.133731 2.521379 8 7 0 4.759886 7.181863 3.477078 9 7 0 1.859518 7.716620 8.755529 10 7 0 -0.060423 9.160755 15.994489 11 6 0 5.251101 7.404961 1.454614 12 6 0 4.933688 5.954634 2.936065 13 6 0 4.386121 7.547837 4.828832 14 6 0 2.869999 7.325267 5.116769 15 6 0 1.982091 8.111181 4.083441 16 6 0 1.173056 7.414085 3.175820 17 6 0 0.426725 8.133048 2.249153 18 6 0 0.412352 9.532053 2.231670 19 6 0 1.241753 10.210048 3.109651 20 6 0 2.015704 9.506579 3.993984 21 6 0 2.515131 7.838555 6.464243 22 6 0 2.177205 7.115188 7.594543 23 6 0 1.755415 5.489081 9.366637 24 6 0 1.630073 6.836783 9.746098 25 6 0 1.269222 7.314872 11.094963 26 6 0 1.078473 6.424706 12.165527 27 6 0 0.736586 6.894725 13.426845 28 6 0 0.579616 8.274766 13.639078 29 6 0 0.769865 9.174098 12.575568 30 6 0 1.111194 8.693867 11.318846 31 6 0 0.226515 8.763801 14.938802 32 1 0 5.477151 7.862368 0.501128 33 1 0 4.820140 5.044640 3.505977 34 1 0 1.146716 6.332542 3.137036 35 1 0 -0.286025 10.036844 1.565672 36 1 0 2.515931 8.915211 6.590327 37 1 0 1.611051 4.610614 9.979314 38 1 0 1.198640 5.356432 12.026108 39 1 0 0.591954 6.201116 14.247271 40 1 0 0.649116 10.238954 12.739772 41 1 0 1.258393 9.382220 10.495501 42 1 0 4.637843 8.596674 4.964917 43 1 0 4.954806 6.938733 5.535062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155005 0.000000 3 F 5.706400 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818735 4.495930 4.603912 0.969150 0.000000 6 N 6.846711 5.778991 5.693296 4.232430 4.849256 7 N 6.537439 5.479088 3.689458 4.038823 4.715589 8 N 5.308772 5.532251 3.763521 2.876750 3.677754 9 N 2.616710 7.704815 4.768586 4.229156 4.272411 10 N 9.379848 14.717679 11.618766 11.770734 11.679104 11 C 7.289077 5.604616 4.940603 4.634987 5.252839 12 C 5.564798 5.708413 5.042500 3.065836 3.803063 13 C 4.267416 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648265 2.807542 2.528037 17 C 6.400320 1.355705 4.109279 4.197576 3.862160 18 C 7.141839 2.381494 3.645076 5.091698 4.871665 19 C 6.785106 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850516 2.892477 2.408434 2.697985 22 C 1.790007 6.717660 4.204203 2.886294 2.996309 23 C 1.697580 8.488128 6.639965 4.469837 4.397535 24 C 2.575571 8.619062 6.097480 4.931830 4.898347 25 C 4.010745 9.850066 7.099973 6.395080 6.338277 26 C 4.698823 10.927479 8.459729 7.344959 7.252861 27 C 6.080874 12.108230 9.475323 8.688106 8.588981 28 C 6.792618 12.322312 9.329419 9.182754 9.102837 29 C 6.343125 11.383767 8.119251 8.449143 8.399461 30 C 5.032894 10.123355 6.915711 7.062842 7.029239 31 C 8.219568 13.634991 10.575108 10.610308 10.523222 32 H 8.339944 5.910788 5.522351 5.653407 6.212939 33 H 4.990618 6.085619 5.628821 2.761228 3.488068 34 H 4.813015 2.563194 4.547042 2.459439 2.021681 35 H 8.137824 2.600569 4.554210 6.134492 5.852912 36 H 3.776882 6.127019 2.218976 3.386401 3.656929 37 H 2.428587 9.264337 7.707941 5.244743 5.128504 38 H 4.406227 10.958960 8.846851 7.188227 7.080332 39 H 6.763602 12.961386 10.501471 9.469621 9.353269 40 H 7.178311 11.741219 8.248039 9.079310 9.043860 41 H 4.991045 9.457375 5.975602 6.635569 6.636062 42 H 4.936231 6.251924 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042660 6.975713 6.046499 0.000000 10 N 15.604115 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343738 13 C 3.612939 2.449206 1.449440 4.672383 12.126218 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561683 3.364090 2.991230 4.690321 12.130397 16 C 4.558972 3.911276 3.606943 5.629912 12.995792 17 C 5.285569 4.542884 4.603134 6.675271 13.792308 18 C 5.985668 4.767965 5.096616 6.924654 13.775942 19 C 5.954085 4.300380 4.656412 6.202802 12.992911 20 C 5.277339 3.568006 3.633460 5.089269 12.183678 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875919 4.860885 1.345561 8.930309 23 C 8.485957 8.008144 6.824900 2.312190 7.791462 24 C 8.898996 8.060812 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401907 26 C 11.314752 10.536025 9.466532 3.729230 4.841900 27 C 12.636001 11.760688 10.736259 4.874185 3.516093 28 C 13.052791 11.950881 11.042433 5.079244 2.596649 29 C 12.209660 10.942506 10.132709 4.231345 3.518320 30 C 10.839643 9.619440 8.780230 2.843518 4.842758 31 C 14.458626 13.304471 12.426790 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504387 33 H 2.152549 3.245286 2.138267 6.592614 14.025877 34 H 4.371764 4.263271 3.727194 5.830200 13.220063 35 H 6.820043 5.663141 6.104557 7.853715 14.457150 36 H 6.326286 4.811195 4.210956 2.560390 9.753776 37 H 9.199584 8.902713 7.668478 3.347635 7.725279 38 H 11.156818 10.593016 9.439311 4.087045 5.639695 39 H 13.427612 12.661912 11.590107 5.836326 3.498261 40 H 12.710758 11.289097 10.584977 4.868411 3.501306 41 H 10.255329 8.880199 8.146182 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781457 12.001806 43 H 3.991094 3.241967 2.081443 4.534019 11.810568 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831331 2.579210 1.572835 0.000000 16 C 4.426408 4.041019 3.615816 2.579688 1.401519 17 C 4.943278 5.052727 4.761726 3.852962 2.405047 18 C 5.342455 5.808320 5.145212 4.385628 2.812830 19 C 5.165513 5.636406 4.464304 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501938 1.484952 2.454929 22 C 6.872520 5.535929 3.565902 2.581368 3.654847 23 C 8.859488 7.188214 5.634782 4.761854 5.902453 24 C 9.065505 7.620277 5.681629 4.817335 5.814954 25 C 10.430714 9.046888 7.002409 6.188812 7.092512 26 C 11.536697 10.013322 8.125826 7.328407 8.305470 27 C 12.805292 11.338250 9.363306 8.590354 9.504223 28 C 13.078245 11.785391 9.624881 8.875649 9.659394 29 C 12.119692 10.982823 8.702526 7.966330 8.643814 30 C 10.775119 9.611758 7.359268 6.590313 7.310888 31 C 14.453935 13.195249 10.999654 10.272765 11.015753 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811084 3.851346 2.806163 2.181076 35 H 6.131795 6.766670 6.218708 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902764 6.546431 5.709521 6.866802 38 H 11.505451 9.845676 8.170868 7.376227 8.443246 39 H 13.667808 12.118366 10.242869 9.477303 10.434763 40 H 12.512577 11.525000 9.153704 8.457663 9.013119 41 H 10.079132 9.077511 6.727465 5.979889 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391370 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577019 4.713295 5.020388 4.301019 3.022236 22 C 4.541229 5.716066 6.141364 5.528787 4.325374 23 C 6.509300 7.708084 8.310066 7.855014 6.713676 24 C 6.611406 7.702761 8.075516 7.454672 6.353215 25 C 7.920348 8.923428 9.176496 8.493998 7.468916 26 C 9.044481 10.083535 10.429805 9.816535 8.783533 27 C 10.273449 11.250345 11.506198 10.848551 9.871008 28 C 10.515355 11.391832 11.477705 10.726256 9.828913 29 C 9.571597 10.384430 10.356263 9.534121 8.677917 30 C 8.243212 9.112758 9.152470 8.349056 7.425109 31 C 11.877938 12.706893 12.731691 11.960399 11.114943 32 H 5.087256 5.351230 5.606676 5.500418 5.185084 33 H 4.361708 5.515430 6.417892 6.296298 5.292628 34 H 1.082559 2.132732 3.405268 3.878767 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878876 3.926225 2.709417 37 H 7.371487 8.577037 9.256535 8.870305 7.743281 38 H 9.086374 10.192856 10.676380 10.151978 9.077794 39 H 11.152847 12.153785 12.470047 11.854972 10.866602 40 H 9.986169 10.702214 10.534514 9.648383 8.882158 41 H 7.580142 8.381787 8.308378 7.432116 6.546656 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543649 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751618 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775684 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065849 11.412088 33 H 4.676576 5.290430 6.628529 7.233769 8.680765 34 H 3.900121 4.641531 6.315842 6.645870 8.019263 35 H 6.055985 7.137987 9.257682 8.990617 10.031715 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495924 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110701 5.916384 7.111124 43 H 2.761353 3.462321 5.197938 5.366290 6.681130 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432871 2.459359 3.727147 32 H 12.548842 13.801575 14.027175 13.025793 11.695128 33 H 9.533753 10.886774 11.449694 10.757074 9.386909 34 H 9.029219 10.313313 10.695173 9.864195 8.515817 35 H 11.281237 12.312842 12.231982 11.094010 9.943853 36 H 6.273097 7.347544 7.337872 6.240102 4.937729 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320778 9.472100 9.581957 8.556675 7.267677 43 H 7.697613 8.948495 9.306038 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870238 4.171375 0.000000 34 H 12.084679 5.295380 3.910097 0.000000 35 H 13.443360 6.251064 7.399987 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238144 7.070885 10.189811 38 H 4.586826 12.546336 9.263105 8.942656 11.555571 39 H 2.679387 14.682689 11.601310 11.124853 13.278050 40 H 2.681492 13.369461 11.386014 10.378834 11.214983 41 H 4.603275 10.954239 8.964044 7.966179 9.086011 42 H 10.907160 4.600984 3.844305 4.544823 6.154139 43 H 10.682599 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561476 6.342212 4.964908 4.310447 0.000000 41 H 4.129150 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084796 8.496336 10.405288 8.891310 43 H 3.311821 6.029279 7.664603 9.771445 9.018773 41 42 43 41 H 0.000000 42 H 6.528792 0.000000 43 H 6.651319 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267482461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000042 0.000024 -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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2877 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2539 1389. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 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 -0.000000350 -0.000000068 -0.000000200 2 9 -0.000000686 0.000001010 0.000000261 3 9 0.000000246 0.000000050 0.000000160 4 8 -0.000000555 0.000000088 -0.000000220 5 1 -0.000000577 0.000000271 -0.000000133 6 7 -0.000000911 -0.000000085 -0.000000507 7 7 -0.000000404 -0.000000111 -0.000000276 8 7 -0.000000479 -0.000000175 -0.000000342 9 7 0.000000242 -0.000000142 0.000000032 10 7 0.000001360 -0.000000445 0.000000426 11 6 -0.000000671 -0.000000077 -0.000000378 12 6 -0.000000779 -0.000000152 -0.000000487 13 6 -0.000000253 -0.000000215 -0.000000251 14 6 -0.000000282 0.000000041 -0.000000084 15 6 -0.000000210 0.000000312 0.000000087 16 6 -0.000000446 0.000000544 0.000000122 17 6 -0.000000453 0.000000764 0.000000244 18 6 -0.000000196 0.000000772 0.000000366 19 6 0.000000087 0.000000674 0.000000383 20 6 0.000000059 0.000000256 0.000000223 21 6 -0.000000013 -0.000000033 0.000000015 22 6 -0.000000001 -0.000000050 -0.000000074 23 6 -0.000000112 -0.000000169 -0.000000182 24 6 0.000000192 -0.000000152 -0.000000024 25 6 0.000000432 -0.000000228 0.000000075 26 6 0.000000380 -0.000000306 0.000000024 27 6 0.000000613 -0.000000308 0.000000118 28 6 0.000000913 -0.000000339 0.000000269 29 6 0.000000965 -0.000000307 0.000000355 30 6 0.000000729 -0.000000216 0.000000243 31 6 0.000001188 -0.000000438 0.000000254 32 1 -0.000000694 -0.000000020 -0.000000358 33 1 -0.000000891 -0.000000182 -0.000000557 34 1 -0.000000685 0.000000564 -0.000000006 35 1 -0.000000155 0.000001000 0.000000513 36 1 0.000000222 -0.000000061 0.000000083 37 1 -0.000000220 -0.000000187 -0.000000227 38 1 0.000000166 -0.000000311 -0.000000104 39 1 0.000000591 -0.000000406 0.000000039 40 1 0.000001194 -0.000000281 0.000000428 41 1 0.000000764 -0.000000174 0.000000278 42 1 -0.000000033 -0.000000301 -0.000000194 43 1 -0.000000285 -0.000000408 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000013 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= 5.00D-12 DEPred=-1.38D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00335 0.00436 0.00543 0.00853 Eigenvalues --- 0.01238 0.01466 0.01485 0.01620 0.01735 Eigenvalues --- 0.01758 0.01779 0.01949 0.02010 0.02016 Eigenvalues --- 0.02019 0.02074 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02142 0.02160 0.02166 0.02238 Eigenvalues --- 0.02256 0.02322 0.02391 0.02427 0.02448 Eigenvalues --- 0.02505 0.03778 0.04644 0.04852 0.05480 Eigenvalues --- 0.05765 0.06372 0.06468 0.07215 0.07537 Eigenvalues --- 0.07832 0.08186 0.09464 0.12311 0.12901 Eigenvalues --- 0.14886 0.15382 0.15791 0.15927 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16025 0.16102 Eigenvalues --- 0.16238 0.17260 0.19122 0.19844 0.22040 Eigenvalues --- 0.22619 0.22802 0.23058 0.23265 0.23769 Eigenvalues --- 0.23991 0.24092 0.24397 0.24615 0.24916 Eigenvalues --- 0.25077 0.25105 0.25395 0.25743 0.25895 Eigenvalues --- 0.26597 0.28112 0.31122 0.33055 0.33556 Eigenvalues --- 0.34427 0.34637 0.35026 0.35103 0.35288 Eigenvalues --- 0.35386 0.35405 0.35479 0.35570 0.35718 Eigenvalues --- 0.35918 0.35976 0.36204 0.36562 0.38782 Eigenvalues --- 0.39049 0.39861 0.40412 0.41305 0.41943 Eigenvalues --- 0.42488 0.42642 0.44136 0.44752 0.44953 Eigenvalues --- 0.45316 0.45904 0.46099 0.46117 0.47909 Eigenvalues --- 0.48129 0.49543 0.50486 0.50627 0.51008 Eigenvalues --- 0.52319 0.52995 0.53514 0.54567 0.55382 Eigenvalues --- 0.58705 0.64756 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.06690820D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.47785510D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 -0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 -0.00000 3.20796 R3 2.56191 0.00000 0.00000 0.00000 0.00000 2.56191 R4 2.61153 -0.00000 0.00000 0.00000 0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 -0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 0.00000 0.00000 0.00000 0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 -0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94644 -0.00000 0.00000 0.00000 0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R21 2.97223 -0.00000 0.00000 -0.00000 -0.00000 2.97223 R22 2.80615 -0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 0.00000 0.00000 0.00000 0.00000 2.58825 R31 2.61509 -0.00000 0.00000 -0.00000 -0.00000 2.61509 R32 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R33 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 -0.00000 0.00000 -0.00000 -0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 -0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 -0.00000 0.00000 0.00000 0.00000 1.91136 A6 2.11227 0.00000 0.00000 -0.00000 -0.00000 2.11227 A7 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 -0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 -0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 -0.00000 0.00000 -0.00000 -0.00000 1.87614 A17 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A19 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A24 1.93508 -0.00000 0.00000 -0.00000 -0.00000 1.93508 A25 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A26 1.86349 0.00000 0.00000 0.00000 0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 -0.00000 0.00000 0.00000 0.00000 2.12582 A29 2.05859 0.00000 0.00000 -0.00000 -0.00000 2.05859 A30 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 -0.00000 0.00000 0.00000 0.00000 2.13432 A32 2.07115 -0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 A34 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A35 2.13051 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A42 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A43 2.23806 -0.00000 0.00000 -0.00000 -0.00000 2.23806 A44 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 A45 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A46 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12793 -0.00000 0.00000 -0.00000 -0.00000 2.12792 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23239 -0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A54 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10739 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08761 -0.00000 0.00000 -0.00000 -0.00000 3.08761 D3 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D5 -2.91121 0.00000 0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 -0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 0.00000 0.00000 0.00000 0.00000 1.27860 D8 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D9 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D10 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D11 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D12 -0.00309 -0.00000 0.00000 0.00000 0.00000 -0.00309 D13 -3.12061 -0.00000 0.00000 -0.00000 -0.00000 -3.12061 D14 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D15 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 0.00000 0.00000 0.00000 0.00000 3.11972 D19 -0.02145 0.00000 0.00000 0.00000 0.00000 -0.02145 D20 1.79193 0.00000 0.00000 0.00000 0.00000 1.79193 D21 -0.32404 0.00000 0.00000 0.00000 0.00000 -0.32404 D22 -2.39877 0.00000 0.00000 0.00000 0.00000 -2.39877 D23 -1.32028 0.00000 0.00000 0.00000 0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 0.00000 0.00000 2.84693 D25 0.77221 0.00000 0.00000 0.00000 0.00000 0.77221 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08575 0.00000 0.00000 0.00000 0.00000 -3.08575 D28 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12817 -0.00000 0.00000 0.00000 0.00000 1.12817 D31 -0.98155 0.00000 0.00000 0.00000 0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 0.00000 0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 0.00000 0.00000 1.11078 D35 -0.95212 -0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 0.00000 0.00000 -0.97685 D37 -3.08656 0.00000 0.00000 0.00000 0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 -0.00000 -0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D41 1.99655 -0.00000 0.00000 -0.00000 -0.00000 1.99655 D42 -1.09273 0.00000 0.00000 -0.00000 -0.00000 -1.09274 D43 -2.18436 -0.00000 0.00000 -0.00000 -0.00000 -2.18436 D44 1.00953 -0.00000 0.00000 -0.00000 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-3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 -0.00000 0.07930 D65 0.07842 -0.00000 0.00000 -0.00000 -0.00000 0.07842 D66 -3.00934 -0.00000 0.00000 -0.00000 -0.00000 -3.00934 D67 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D68 3.04889 0.00000 0.00000 0.00000 0.00000 3.04889 D69 3.06568 0.00000 0.00000 0.00000 0.00000 3.06568 D70 -0.03341 -0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 0.00000 0.00000 -0.00000 -0.00000 0.06670 D72 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12685 D73 -3.07674 0.00000 0.00000 -0.00000 -0.00000 -3.07674 D74 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D75 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D78 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D79 -3.09386 0.00000 0.00000 0.00000 0.00000 -3.09386 D80 0.04791 -0.00000 0.00000 0.00000 0.00000 0.04791 D81 0.05720 0.00000 0.00000 0.00000 0.00000 0.05720 D82 -3.08421 0.00000 0.00000 0.00000 0.00000 -3.08421 D83 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D85 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D86 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D90 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13682 -0.00000 0.00000 -0.00000 -0.00000 3.13682 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.765843D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178040 5.330328 7.730188 2 9 0 -0.352886 7.443758 1.380232 3 9 0 2.909355 10.176698 4.807712 4 8 0 2.680716 5.922013 5.015105 5 1 0 1.731777 5.729105 4.975720 6 7 0 5.249967 6.054644 1.654328 7 7 0 4.961447 8.133731 2.521380 8 7 0 4.759886 7.181862 3.477079 9 7 0 1.859517 7.716620 8.755529 10 7 0 -0.060422 9.160754 15.994490 11 6 0 5.251101 7.404961 1.454615 12 6 0 4.933687 5.954634 2.936065 13 6 0 4.386121 7.547836 4.828833 14 6 0 2.869998 7.325267 5.116769 15 6 0 1.982091 8.111181 4.083441 16 6 0 1.173056 7.414085 3.175819 17 6 0 0.426726 8.133049 2.249152 18 6 0 0.412354 9.532054 2.231668 19 6 0 1.241753 10.210048 3.109650 20 6 0 2.015704 9.506579 3.993984 21 6 0 2.515130 7.838555 6.464243 22 6 0 2.177204 7.115188 7.594543 23 6 0 1.755415 5.489081 9.366637 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078474 6.424707 12.165527 27 6 0 0.736588 6.894725 13.426846 28 6 0 0.579617 8.274766 13.639078 29 6 0 0.769864 9.174098 12.575568 30 6 0 1.111192 8.693867 11.318846 31 6 0 0.226516 8.763801 14.938802 32 1 0 5.477153 7.862368 0.501129 33 1 0 4.820139 5.044640 3.505977 34 1 0 1.146716 6.332542 3.137035 35 1 0 -0.286023 10.036845 1.565670 36 1 0 2.515930 8.915211 6.590327 37 1 0 1.611051 4.610615 9.979314 38 1 0 1.198643 5.356432 12.026109 39 1 0 0.591957 6.201116 14.247272 40 1 0 0.649114 10.238954 12.739772 41 1 0 1.258391 9.382220 10.495500 42 1 0 4.637842 8.596674 4.964917 43 1 0 4.954805 6.938733 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846711 5.778990 5.693296 4.232430 4.849256 7 N 6.537439 5.479088 3.689459 4.038823 4.715589 8 N 5.308771 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379848 14.717681 11.618766 11.770733 11.679105 11 C 7.289076 5.604615 4.940603 4.634987 5.252839 12 C 5.564797 5.708411 5.042500 3.065836 3.803063 13 C 4.267415 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091698 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488130 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097479 4.931830 4.898347 25 C 4.010745 9.850068 7.099973 6.395080 6.338277 26 C 4.698823 10.927481 8.459729 7.344958 7.252861 27 C 6.080874 12.108232 9.475323 8.688106 8.588982 28 C 6.792617 12.322314 9.329419 9.182754 9.102837 29 C 6.343125 11.383769 8.119250 8.449143 8.399462 30 C 5.032894 10.123356 6.915710 7.062842 7.029239 31 C 8.219568 13.634993 10.575108 10.610307 10.523222 32 H 8.339944 5.910787 5.522351 5.653407 6.212939 33 H 4.990617 6.085617 5.628821 2.761228 3.488067 34 H 4.813015 2.563194 4.547042 2.459439 2.021681 35 H 8.137825 2.600569 4.554211 6.134492 5.852912 36 H 3.776882 6.127019 2.218975 3.386401 3.656929 37 H 2.428586 9.264338 7.707941 5.244742 5.128504 38 H 4.406227 10.958963 8.846850 7.188226 7.080333 39 H 6.763602 12.961389 10.501470 9.469621 9.353270 40 H 7.178311 11.741221 8.248039 9.079309 9.043860 41 H 4.991045 9.457376 5.975602 6.635569 6.636062 42 H 4.936230 6.251924 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042660 6.975712 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690322 12.130398 16 C 4.558971 3.911277 3.606942 5.629913 12.995793 17 C 5.285568 4.542884 4.603133 6.675272 13.792310 18 C 5.985667 4.767965 5.096615 6.924655 13.775944 19 C 5.954084 4.300380 4.656412 6.202803 12.992912 20 C 5.277338 3.568007 3.633460 5.089269 12.183679 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875918 4.860885 1.345561 8.930309 23 C 8.485957 8.008143 6.824899 2.312190 7.791462 24 C 8.898995 8.060811 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314751 10.536024 9.466531 3.729230 4.841900 27 C 12.636000 11.760687 10.736258 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209660 10.942506 10.132709 4.231345 3.518320 30 C 10.839643 9.619440 8.780230 2.843518 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592614 14.025876 34 H 4.371764 4.263272 3.727194 5.830200 13.220064 35 H 6.820042 5.663141 6.104556 7.853716 14.457153 36 H 6.326286 4.811195 4.210956 2.560390 9.753776 37 H 9.199583 8.902712 7.668477 3.347635 7.725278 38 H 11.156817 10.593014 9.439310 4.087045 5.639695 39 H 13.427611 12.661910 11.590106 5.836326 3.498260 40 H 12.710758 11.289097 10.584977 4.868412 3.501306 41 H 10.255329 8.880199 8.146182 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534018 11.810567 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426407 4.041018 3.615816 2.579688 1.401519 17 C 4.943278 5.052726 4.761726 3.852962 2.405047 18 C 5.342454 5.808319 5.145212 4.385628 2.812830 19 C 5.165513 5.636405 4.464304 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859487 7.188213 5.634781 4.761853 5.902453 24 C 9.065504 7.620276 5.681628 4.817335 5.814955 25 C 10.430714 9.046887 7.002408 6.188812 7.092513 26 C 11.536696 10.013321 8.125825 7.328407 8.305471 27 C 12.805292 11.338249 9.363305 8.590354 9.504224 28 C 13.078244 11.785391 9.624881 8.875649 9.659395 29 C 12.119692 10.982823 8.702526 7.966330 8.643814 30 C 10.775119 9.611758 7.359268 6.590313 7.310888 31 C 14.453934 13.195249 10.999653 10.272765 11.015754 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811083 3.851345 2.806163 2.181076 35 H 6.131794 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902763 6.546430 5.709521 6.866802 38 H 11.505450 9.845674 8.170866 7.376226 8.443247 39 H 13.667807 12.118365 10.242867 9.477302 10.434763 40 H 12.512577 11.525000 9.153704 8.457663 9.013119 41 H 10.079132 9.077511 6.727465 5.979889 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577019 4.713295 5.020388 4.301019 3.022236 22 C 4.541230 5.716066 6.141364 5.528787 4.325374 23 C 6.509301 7.708085 8.310067 7.855015 6.713676 24 C 6.611407 7.702762 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176498 8.493999 7.468917 26 C 9.044482 10.083536 10.429807 9.816536 8.783533 27 C 10.273451 11.250347 11.506200 10.848553 9.871009 28 C 10.515357 11.391834 11.477706 10.726257 9.828914 29 C 9.571598 10.384431 10.356265 9.534122 8.677918 30 C 8.243213 9.112759 9.152471 8.349057 7.425109 31 C 11.877939 12.706894 12.731693 11.960400 11.114943 32 H 5.087256 5.351230 5.606675 5.500418 5.185084 33 H 4.361707 5.515428 6.417890 6.296297 5.292627 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086376 10.192858 10.676382 10.151980 9.077794 39 H 11.152848 12.153787 12.470049 11.854973 10.866603 40 H 9.986170 10.702215 10.534515 9.648383 8.882159 41 H 7.580143 8.381787 8.308378 7.432117 6.546656 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065848 11.412088 33 H 4.676576 5.290429 6.628528 7.233768 8.680764 34 H 3.900121 4.641532 6.315843 6.645871 8.019264 35 H 6.055985 7.137988 9.257683 8.990618 10.031717 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495924 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916383 7.111123 43 H 2.761352 3.462320 5.197937 5.366289 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548842 13.801574 14.027175 13.025793 11.695127 33 H 9.533753 10.886773 11.449693 10.757073 9.386909 34 H 9.029220 10.313315 10.695174 9.864196 8.515818 35 H 11.281239 12.312845 12.231984 11.094011 9.943855 36 H 6.273097 7.347544 7.337872 6.240102 4.937729 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320777 9.472099 9.581956 8.556675 7.267676 43 H 7.697611 8.948493 9.306037 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084680 5.295380 3.910095 0.000000 35 H 13.443363 6.251064 7.399986 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238143 7.070886 10.189812 38 H 4.586826 12.546335 9.263104 8.942658 11.555574 39 H 2.679387 14.682688 11.601309 11.124855 13.278053 40 H 2.681492 13.369461 11.386014 10.378835 11.214984 41 H 4.603275 10.954239 8.964044 7.966180 9.086012 42 H 10.907159 4.600984 3.844305 4.544823 6.154139 43 H 10.682598 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561476 6.342212 4.964908 4.310447 0.000000 41 H 4.129150 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496334 10.405287 8.891310 43 H 3.311821 6.029278 7.664601 9.771443 9.018773 41 42 43 41 H 0.000000 42 H 6.528792 0.000000 43 H 6.651319 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267739960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1917 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1747. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 1 cycles NFock= 1 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 -0.000000340 -0.000000087 -0.000000215 2 9 -0.000000666 0.000001039 0.000000309 3 9 0.000000311 0.000000098 0.000000185 4 8 -0.000000532 0.000000083 -0.000000231 5 1 -0.000000598 0.000000268 -0.000000127 6 7 -0.000000904 -0.000000096 -0.000000514 7 7 -0.000000441 -0.000000135 -0.000000279 8 7 -0.000000467 -0.000000157 -0.000000338 9 7 0.000000249 -0.000000123 0.000000046 10 7 0.000001360 -0.000000456 0.000000391 11 6 -0.000000694 -0.000000057 -0.000000378 12 6 -0.000000752 -0.000000143 -0.000000468 13 6 -0.000000247 -0.000000237 -0.000000283 14 6 -0.000000240 0.000000048 -0.000000097 15 6 -0.000000212 0.000000233 0.000000080 16 6 -0.000000496 0.000000567 0.000000064 17 6 -0.000000422 0.000000832 0.000000260 18 6 -0.000000173 0.000000746 0.000000412 19 6 0.000000005 0.000000577 0.000000295 20 6 0.000000011 0.000000303 0.000000197 21 6 0.000000006 -0.000000027 -0.000000036 22 6 -0.000000020 -0.000000079 -0.000000013 23 6 -0.000000127 -0.000000154 -0.000000164 24 6 0.000000175 -0.000000176 -0.000000014 25 6 0.000000437 -0.000000239 0.000000083 26 6 0.000000367 -0.000000301 0.000000006 27 6 0.000000606 -0.000000388 0.000000077 28 6 0.000000918 -0.000000358 0.000000247 29 6 0.000000993 -0.000000260 0.000000294 30 6 0.000000756 -0.000000223 0.000000224 31 6 0.000001152 -0.000000381 0.000000404 32 1 -0.000000701 -0.000000021 -0.000000366 33 1 -0.000000883 -0.000000192 -0.000000551 34 1 -0.000000681 0.000000565 0.000000000 35 1 -0.000000143 0.000000992 0.000000543 36 1 0.000000220 -0.000000028 0.000000089 37 1 -0.000000222 -0.000000187 -0.000000227 38 1 0.000000148 -0.000000307 -0.000000107 39 1 0.000000568 -0.000000409 0.000000048 40 1 0.000001207 -0.000000263 0.000000440 41 1 0.000000783 -0.000000173 0.000000286 42 1 -0.000000029 -0.000000285 -0.000000189 43 1 -0.000000286 -0.000000407 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 3.30D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00404 0.00436 0.00536 0.00856 Eigenvalues --- 0.01236 0.01464 0.01486 0.01619 0.01735 Eigenvalues --- 0.01758 0.01786 0.01949 0.02010 0.02016 Eigenvalues --- 0.02019 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02135 0.02160 0.02167 0.02234 Eigenvalues --- 0.02252 0.02322 0.02393 0.02430 0.02449 Eigenvalues --- 0.02504 0.03781 0.04654 0.04856 0.05477 Eigenvalues --- 0.05760 0.06357 0.06469 0.07219 0.07551 Eigenvalues --- 0.07833 0.08187 0.09464 0.12291 0.12863 Eigenvalues --- 0.14823 0.15359 0.15793 0.15926 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16026 0.16104 Eigenvalues --- 0.16233 0.17248 0.19112 0.19803 0.22039 Eigenvalues --- 0.22623 0.22809 0.23059 0.23244 0.23769 Eigenvalues --- 0.23992 0.24094 0.24403 0.24608 0.24917 Eigenvalues --- 0.25077 0.25107 0.25397 0.25737 0.25887 Eigenvalues --- 0.26589 0.28122 0.31112 0.33054 0.33541 Eigenvalues --- 0.34429 0.34639 0.35026 0.35101 0.35288 Eigenvalues --- 0.35386 0.35406 0.35478 0.35570 0.35720 Eigenvalues --- 0.35919 0.35975 0.36200 0.36576 0.38782 Eigenvalues --- 0.39041 0.39870 0.40391 0.41307 0.41943 Eigenvalues --- 0.42486 0.42528 0.44137 0.44752 0.44953 Eigenvalues --- 0.45315 0.45904 0.46098 0.46118 0.47895 Eigenvalues --- 0.48120 0.49555 0.50502 0.50612 0.51003 Eigenvalues --- 0.52322 0.52998 0.53478 0.54572 0.55377 Eigenvalues --- 0.58697 0.64759 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.08925322D-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: 0.00330 0.99670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 -0.00000 -0.00000 3.38262 R2 3.20796 -0.00000 0.00000 -0.00000 0.00000 3.20796 R3 2.56191 -0.00000 -0.00000 0.00000 -0.00000 2.56191 R4 2.61153 0.00000 -0.00000 0.00000 -0.00000 2.61153 R5 1.83143 0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 0.00000 0.00000 -0.00000 0.00000 2.57949 R8 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R9 2.57727 -0.00000 -0.00000 0.00000 -0.00000 2.57727 R10 2.50201 -0.00000 -0.00000 0.00000 0.00000 2.50201 R11 2.55567 -0.00000 0.00000 -0.00000 -0.00000 2.55567 R12 2.73904 -0.00000 -0.00000 0.00000 0.00000 2.73904 R13 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R14 2.54095 -0.00000 0.00000 -0.00000 0.00000 2.54095 R15 2.19922 -0.00000 -0.00000 0.00000 -0.00000 2.19922 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94644 0.00000 -0.00000 0.00000 -0.00000 2.94644 R19 2.05446 0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 -0.00000 0.00000 2.06419 R21 2.97223 0.00000 0.00000 -0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 0.00000 0.00000 -0.00000 0.00000 2.64849 R24 2.64310 0.00000 0.00000 -0.00000 0.00000 2.64310 R25 2.62708 -0.00000 -0.00000 0.00000 -0.00000 2.62708 R26 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R28 2.61741 -0.00000 -0.00000 0.00000 -0.00000 2.61741 R29 2.05807 -0.00000 -0.00000 0.00000 0.00000 2.05807 R30 2.58825 0.00000 -0.00000 0.00000 0.00000 2.58825 R31 2.61509 0.00000 0.00000 -0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R33 2.65639 -0.00000 -0.00000 0.00000 0.00000 2.65639 R34 2.04223 -0.00000 0.00000 -0.00000 0.00000 2.04223 R35 2.78901 -0.00000 -0.00000 0.00000 0.00000 2.78901 R36 2.65565 -0.00000 -0.00000 0.00000 -0.00000 2.65565 R37 2.65688 0.00000 0.00000 -0.00000 0.00000 2.65688 R38 2.62443 -0.00000 0.00000 -0.00000 -0.00000 2.62443 R39 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R40 2.65518 0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R42 2.65642 0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 0.00000 0.00000 -0.00000 0.00000 2.70773 R44 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A1 1.55048 -0.00000 -0.00000 0.00000 0.00000 1.55048 A2 1.90733 0.00000 -0.00000 0.00000 0.00000 1.90733 A3 1.78909 -0.00000 0.00000 -0.00000 -0.00000 1.78909 A4 1.78520 0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 0.00000 -0.00000 0.00000 0.00000 1.91136 A6 2.11227 -0.00000 0.00000 -0.00000 0.00000 2.11227 A7 2.25925 0.00000 -0.00000 0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 -0.00000 0.00000 1.96433 A9 2.01135 -0.00000 -0.00000 0.00000 0.00000 2.01135 A10 2.15028 0.00000 -0.00000 0.00000 -0.00000 2.15028 A11 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 -0.00000 -0.00000 2.21403 A14 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A15 1.96809 -0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 -0.00000 0.00000 1.87614 A17 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A19 1.88309 0.00000 -0.00000 0.00000 0.00000 1.88309 A20 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A21 1.83126 0.00000 -0.00000 0.00000 0.00000 1.83126 A22 1.95153 -0.00000 -0.00000 0.00000 -0.00000 1.95153 A23 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A24 1.93508 0.00000 0.00000 -0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 -0.00000 0.00000 1.92902 A26 1.86349 -0.00000 -0.00000 0.00000 -0.00000 1.86349 A27 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A28 2.12582 0.00000 -0.00000 0.00000 0.00000 2.12582 A29 2.05859 -0.00000 0.00000 -0.00000 0.00000 2.05859 A30 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A31 2.13432 -0.00000 -0.00000 0.00000 0.00000 2.13432 A32 2.07115 -0.00000 0.00000 -0.00000 -0.00000 2.07115 A33 2.06350 -0.00000 0.00000 -0.00000 0.00000 2.06350 A34 2.08800 -0.00000 -0.00000 0.00000 0.00000 2.08800 A35 2.13051 0.00000 0.00000 -0.00000 -0.00000 2.13051 A36 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 A37 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A38 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A39 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A40 2.05065 0.00000 0.00000 -0.00000 -0.00000 2.05065 A41 2.09040 -0.00000 0.00000 -0.00000 0.00000 2.09040 A42 2.14139 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0.00000 -0.00000 0.00000 0.00000 -2.91121 D6 -0.81238 0.00000 -0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 -0.00000 0.00000 0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D10 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 -0.00000 0.00000 0.00000 3.13695 D12 -0.00309 0.00000 -0.00000 0.00000 -0.00000 -0.00309 D13 -3.12061 0.00000 0.00000 -0.00000 0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D15 -3.13403 -0.00000 -0.00000 0.00000 0.00000 -3.13403 D16 0.00484 -0.00000 0.00000 -0.00000 0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 0.00000 -3.13633 D18 3.11972 -0.00000 -0.00000 0.00000 -0.00000 3.11972 D19 -0.02145 -0.00000 -0.00000 0.00000 -0.00000 -0.02145 D20 1.79193 -0.00000 -0.00000 0.00000 -0.00000 1.79193 D21 -0.32404 -0.00000 -0.00000 0.00000 -0.00000 -0.32404 D22 -2.39877 -0.00000 -0.00000 0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 -0.00000 0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 -0.00000 0.00000 -0.00000 2.84693 D25 0.77221 -0.00000 -0.00000 0.00000 -0.00000 0.77221 D26 0.01021 -0.00000 -0.00000 0.00000 -0.00000 0.01021 D27 -3.08575 -0.00000 -0.00000 0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 -0.00000 0.00000 -0.00974 D29 3.14034 0.00000 -0.00000 0.00000 0.00000 3.14034 D30 1.12817 -0.00000 -0.00000 0.00000 -0.00000 1.12817 D31 -0.98155 -0.00000 -0.00000 0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 -0.00000 0.00000 0.00000 -3.04444 D33 -3.06269 -0.00000 -0.00000 0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 -0.00000 0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 -0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 -0.00000 -0.00000 0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 -0.00000 0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 -0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 -0.00000 0.00000 -0.04044 D40 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12973 D41 1.99655 0.00000 0.00000 -0.00000 0.00000 1.99655 D42 -1.09274 -0.00000 0.00000 -0.00000 0.00000 -1.09274 D43 -2.18436 0.00000 0.00000 -0.00000 0.00000 -2.18436 D44 1.00953 0.00000 0.00000 -0.00000 0.00000 1.00953 D45 0.12361 -0.00000 -0.00000 0.00000 -0.00000 0.12361 D46 -3.01612 -0.00000 -0.00000 0.00000 -0.00000 -3.01612 D47 -1.91166 -0.00000 -0.00000 0.00000 -0.00000 -1.91166 D48 1.23180 -0.00000 -0.00000 0.00000 -0.00000 1.23180 D49 2.26537 -0.00000 -0.00000 0.00000 -0.00000 2.26537 D50 -0.87435 -0.00000 -0.00000 0.00000 -0.00000 -0.87435 D51 -3.11089 -0.00000 -0.00000 0.00000 -0.00000 -3.11089 D52 -0.02493 -0.00000 -0.00000 0.00000 -0.00000 -0.02493 D53 -0.01961 -0.00000 0.00000 -0.00000 -0.00000 -0.01961 D54 3.06634 0.00000 -0.00000 0.00000 -0.00000 3.06634 D55 0.05218 0.00000 0.00000 -0.00000 0.00000 0.05218 D56 -3.13100 0.00000 0.00000 -0.00000 0.00000 -3.13100 D57 -3.03823 0.00000 0.00000 -0.00000 0.00000 -3.03823 D58 0.06177 0.00000 0.00000 -0.00000 0.00000 0.06177 D59 -3.13913 0.00000 0.00000 -0.00000 0.00000 -3.13913 D60 -0.04978 0.00000 -0.00000 0.00000 -0.00000 -0.04978 D61 0.05606 -0.00000 0.00000 -0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 -0.00000 0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 -0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 -0.00000 0.00000 0.07930 D65 0.07842 0.00000 0.00000 -0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 -0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 -0.00000 0.00000 -0.00000 3.04889 D69 3.06568 0.00000 -0.00000 0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 -0.00000 -0.00000 -0.03341 D71 0.06670 -0.00000 0.00000 -0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 -0.00000 0.00000 -3.12685 D73 -3.07674 -0.00000 0.00000 -0.00000 0.00000 -3.07674 D74 0.01290 -0.00000 0.00000 -0.00000 0.00000 0.01290 D75 0.00476 0.00000 -0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 0.00000 3.13736 D77 -3.13036 0.00000 -0.00000 0.00000 -0.00000 -3.13036 D78 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D79 -3.09386 -0.00000 -0.00000 -0.00000 -0.00000 -3.09386 D80 0.04791 -0.00000 -0.00000 -0.00000 -0.00000 0.04791 D81 0.05720 -0.00000 -0.00000 0.00000 -0.00000 0.05720 D82 -3.08421 -0.00000 -0.00000 0.00000 -0.00000 -3.08421 D83 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D84 0.00636 0.00000 -0.00000 0.00000 -0.00000 0.00636 D85 0.00204 0.00000 -0.00000 0.00000 -0.00000 0.00204 D86 -3.13541 -0.00000 -0.00000 0.00000 -0.00000 -3.13541 D87 3.13956 -0.00000 -0.00000 0.00000 0.00000 3.13956 D88 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D89 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 -0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D106 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 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=-6.862257D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.79 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6976 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,20) 1.382 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4196 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.324 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.324 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4494 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3456 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3446 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1638 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5592 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0923 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5728 -DE/DX = 0.0 ! ! R22 R(14,21) 1.485 -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) 1.3902 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3992 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3851 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3696 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3838 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4057 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0807 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.406 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3888 -DE/DX = 0.0 ! ! R39 R(26,38) 1.084 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.084 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4057 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.388 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.836 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2821 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5075 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2845 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5129 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0244 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4453 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5477 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2418 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2021 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5547 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8547 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6926 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7635 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4949 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1425 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.861 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8931 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.663 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9234 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8146 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0118 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8719 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.5245 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7702 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1857 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8006 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9485 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9694 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2874 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6684 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2297 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6338 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0693 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3831 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5333 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0071 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.7516 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.4937 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7711 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.6926 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2312 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6591 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1097 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3594 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6618 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9211 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.844 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2484 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9066 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4099 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.202 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3861 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6168 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3892 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.994 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7249 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7445 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5302 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8082 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2428 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.949 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9324 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9843 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0833 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.798 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9142 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2878 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7424 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1413 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1163 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9879 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9908 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3613 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9072 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0507 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7121 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.7999 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.5459 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.2583 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1331 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7184 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2407 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7338 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1771 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7979 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0263 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5665 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2773 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6985 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7468 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.229 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.67 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.5663 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.4391 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6466 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1171 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2443 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5849 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8005 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5578 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9281 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.6391 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2386 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4337 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.4794 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6429 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5522 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.9693 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.847 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9579 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3172 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3204 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.3941 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6091 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1548 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.842 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0821 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.811 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.5302 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5768 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.7964 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.0966 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2407 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.4286 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1238 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.6883 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9896 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3932 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.078 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.5392 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8592 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.8524 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2123 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.781 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5408 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5434 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.4933 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4225 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0804 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6884 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6505 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.9145 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8214 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1551 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2841 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7394 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2728 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7578 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3563 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1286 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2653 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7449 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.2774 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7124 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8731 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3645 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1168 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6456 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8835 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0557 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1066 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9541 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0411 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9604 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7265 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1928 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0463 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9801 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8732 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1003 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0564 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9718 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.97 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0018 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9595 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9509 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178040 5.330328 7.730188 2 9 0 -0.352886 7.443758 1.380232 3 9 0 2.909355 10.176698 4.807712 4 8 0 2.680716 5.922013 5.015105 5 1 0 1.731777 5.729105 4.975720 6 7 0 5.249967 6.054644 1.654328 7 7 0 4.961447 8.133731 2.521380 8 7 0 4.759886 7.181862 3.477079 9 7 0 1.859517 7.716620 8.755529 10 7 0 -0.060422 9.160754 15.994490 11 6 0 5.251101 7.404961 1.454615 12 6 0 4.933687 5.954634 2.936065 13 6 0 4.386121 7.547836 4.828833 14 6 0 2.869998 7.325267 5.116769 15 6 0 1.982091 8.111181 4.083441 16 6 0 1.173056 7.414085 3.175819 17 6 0 0.426726 8.133049 2.249152 18 6 0 0.412354 9.532054 2.231668 19 6 0 1.241753 10.210048 3.109650 20 6 0 2.015704 9.506579 3.993984 21 6 0 2.515130 7.838555 6.464243 22 6 0 2.177204 7.115188 7.594543 23 6 0 1.755415 5.489081 9.366637 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078474 6.424707 12.165527 27 6 0 0.736588 6.894725 13.426846 28 6 0 0.579617 8.274766 13.639078 29 6 0 0.769864 9.174098 12.575568 30 6 0 1.111192 8.693867 11.318846 31 6 0 0.226516 8.763801 14.938802 32 1 0 5.477153 7.862368 0.501129 33 1 0 4.820139 5.044640 3.505977 34 1 0 1.146716 6.332542 3.137035 35 1 0 -0.286023 10.036845 1.565670 36 1 0 2.515930 8.915211 6.590327 37 1 0 1.611051 4.610615 9.979314 38 1 0 1.198643 5.356432 12.026109 39 1 0 0.591957 6.201116 14.247272 40 1 0 0.649114 10.238954 12.739772 41 1 0 1.258391 9.382220 10.495500 42 1 0 4.637842 8.596674 4.964917 43 1 0 4.954805 6.938733 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846711 5.778990 5.693296 4.232430 4.849256 7 N 6.537439 5.479088 3.689459 4.038823 4.715589 8 N 5.308771 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379848 14.717681 11.618766 11.770733 11.679105 11 C 7.289076 5.604615 4.940603 4.634987 5.252839 12 C 5.564797 5.708411 5.042500 3.065836 3.803063 13 C 4.267415 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091698 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488130 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097479 4.931830 4.898347 25 C 4.010745 9.850068 7.099973 6.395080 6.338277 26 C 4.698823 10.927481 8.459729 7.344958 7.252861 27 C 6.080874 12.108232 9.475323 8.688106 8.588982 28 C 6.792617 12.322314 9.329419 9.182754 9.102837 29 C 6.343125 11.383769 8.119250 8.449143 8.399462 30 C 5.032894 10.123356 6.915710 7.062842 7.029239 31 C 8.219568 13.634993 10.575108 10.610307 10.523222 32 H 8.339944 5.910787 5.522351 5.653407 6.212939 33 H 4.990617 6.085617 5.628821 2.761228 3.488067 34 H 4.813015 2.563194 4.547042 2.459439 2.021681 35 H 8.137825 2.600569 4.554211 6.134492 5.852912 36 H 3.776882 6.127019 2.218975 3.386401 3.656929 37 H 2.428586 9.264338 7.707941 5.244742 5.128504 38 H 4.406227 10.958963 8.846850 7.188226 7.080333 39 H 6.763602 12.961389 10.501470 9.469621 9.353270 40 H 7.178311 11.741221 8.248039 9.079309 9.043860 41 H 4.991045 9.457376 5.975602 6.635569 6.636062 42 H 4.936230 6.251924 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042660 6.975712 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690322 12.130398 16 C 4.558971 3.911277 3.606942 5.629913 12.995793 17 C 5.285568 4.542884 4.603133 6.675272 13.792310 18 C 5.985667 4.767965 5.096615 6.924655 13.775944 19 C 5.954084 4.300380 4.656412 6.202803 12.992912 20 C 5.277338 3.568007 3.633460 5.089269 12.183679 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875918 4.860885 1.345561 8.930309 23 C 8.485957 8.008143 6.824899 2.312190 7.791462 24 C 8.898995 8.060811 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314751 10.536024 9.466531 3.729230 4.841900 27 C 12.636000 11.760687 10.736258 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209660 10.942506 10.132709 4.231345 3.518320 30 C 10.839643 9.619440 8.780230 2.843518 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592614 14.025876 34 H 4.371764 4.263272 3.727194 5.830200 13.220064 35 H 6.820042 5.663141 6.104556 7.853716 14.457153 36 H 6.326286 4.811195 4.210956 2.560390 9.753776 37 H 9.199583 8.902712 7.668477 3.347635 7.725278 38 H 11.156817 10.593014 9.439310 4.087045 5.639695 39 H 13.427611 12.661910 11.590106 5.836326 3.498260 40 H 12.710758 11.289097 10.584977 4.868412 3.501306 41 H 10.255329 8.880199 8.146182 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534018 11.810567 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426407 4.041018 3.615816 2.579688 1.401519 17 C 4.943278 5.052726 4.761726 3.852962 2.405047 18 C 5.342454 5.808319 5.145212 4.385628 2.812830 19 C 5.165513 5.636405 4.464304 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859487 7.188213 5.634781 4.761853 5.902453 24 C 9.065504 7.620276 5.681628 4.817335 5.814955 25 C 10.430714 9.046887 7.002408 6.188812 7.092513 26 C 11.536696 10.013321 8.125825 7.328407 8.305471 27 C 12.805292 11.338249 9.363305 8.590354 9.504224 28 C 13.078244 11.785391 9.624881 8.875649 9.659395 29 C 12.119692 10.982823 8.702526 7.966330 8.643814 30 C 10.775119 9.611758 7.359268 6.590313 7.310888 31 C 14.453934 13.195249 10.999653 10.272765 11.015754 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811083 3.851345 2.806163 2.181076 35 H 6.131794 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902763 6.546430 5.709521 6.866802 38 H 11.505450 9.845674 8.170866 7.376226 8.443247 39 H 13.667807 12.118365 10.242867 9.477302 10.434763 40 H 12.512577 11.525000 9.153704 8.457663 9.013119 41 H 10.079132 9.077511 6.727465 5.979889 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577019 4.713295 5.020388 4.301019 3.022236 22 C 4.541230 5.716066 6.141364 5.528787 4.325374 23 C 6.509301 7.708085 8.310067 7.855015 6.713676 24 C 6.611407 7.702762 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176498 8.493999 7.468917 26 C 9.044482 10.083536 10.429807 9.816536 8.783533 27 C 10.273451 11.250347 11.506200 10.848553 9.871009 28 C 10.515357 11.391834 11.477706 10.726257 9.828914 29 C 9.571598 10.384431 10.356265 9.534122 8.677918 30 C 8.243213 9.112759 9.152471 8.349057 7.425109 31 C 11.877939 12.706894 12.731693 11.960400 11.114943 32 H 5.087256 5.351230 5.606675 5.500418 5.185084 33 H 4.361707 5.515428 6.417890 6.296297 5.292627 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086376 10.192858 10.676382 10.151980 9.077794 39 H 11.152848 12.153787 12.470049 11.854973 10.866603 40 H 9.986170 10.702215 10.534515 9.648383 8.882159 41 H 7.580143 8.381787 8.308378 7.432117 6.546656 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065848 11.412088 33 H 4.676576 5.290429 6.628528 7.233768 8.680764 34 H 3.900121 4.641532 6.315843 6.645871 8.019264 35 H 6.055985 7.137988 9.257683 8.990618 10.031717 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495924 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916383 7.111123 43 H 2.761352 3.462320 5.197937 5.366289 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548842 13.801574 14.027175 13.025793 11.695127 33 H 9.533753 10.886773 11.449693 10.757073 9.386909 34 H 9.029220 10.313315 10.695174 9.864196 8.515818 35 H 11.281239 12.312845 12.231984 11.094011 9.943855 36 H 6.273097 7.347544 7.337872 6.240102 4.937729 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320777 9.472099 9.581956 8.556675 7.267676 43 H 7.697611 8.948493 9.306037 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084680 5.295380 3.910095 0.000000 35 H 13.443363 6.251064 7.399986 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238143 7.070886 10.189812 38 H 4.586826 12.546335 9.263104 8.942658 11.555574 39 H 2.679387 14.682688 11.601309 11.124855 13.278053 40 H 2.681492 13.369461 11.386014 10.378835 11.214984 41 H 4.603275 10.954239 8.964044 7.966180 9.086012 42 H 10.907159 4.600984 3.844305 4.544823 6.154139 43 H 10.682598 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561476 6.342212 4.964908 4.310447 0.000000 41 H 4.129150 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496334 10.405287 8.891310 43 H 3.311821 6.029278 7.664601 9.771443 9.018773 41 42 43 41 H 0.000000 42 H 6.528792 0.000000 43 H 6.651319 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95678 -24.70607 -24.70312 -19.19336 -14.42983 Alpha occ. eigenvalues -- -14.37263 -14.36379 -14.34910 -14.33176 -10.30220 Alpha occ. eigenvalues -- -10.29016 -10.27457 -10.27090 -10.26705 -10.26669 Alpha occ. eigenvalues -- -10.25811 -10.25364 -10.25360 -10.24869 -10.24459 Alpha occ. eigenvalues -- -10.23797 -10.23597 -10.22684 -10.22558 -10.22450 Alpha occ. eigenvalues -- -10.22174 -10.21666 -10.20463 -10.19741 -10.17483 Alpha occ. eigenvalues -- -8.01680 -5.98039 -5.97676 -5.97467 -1.21590 Alpha occ. eigenvalues -- -1.20644 -1.08390 -1.07060 -1.00093 -0.92009 Alpha occ. eigenvalues -- -0.91150 -0.88918 -0.86982 -0.85099 -0.83970 Alpha occ. eigenvalues -- -0.83733 -0.80865 -0.77720 -0.77552 -0.74970 Alpha occ. eigenvalues -- -0.74008 -0.72208 -0.67405 -0.66427 -0.63732 Alpha occ. eigenvalues -- -0.63371 -0.61840 -0.60981 -0.60542 -0.59602 Alpha occ. eigenvalues -- -0.58173 -0.57129 -0.55127 -0.54757 -0.53368 Alpha occ. eigenvalues -- -0.52516 -0.51637 -0.50591 -0.49784 -0.49391 Alpha occ. eigenvalues -- -0.48163 -0.47177 -0.46444 -0.46229 -0.45621 Alpha occ. eigenvalues -- -0.45348 -0.44785 -0.44394 -0.43685 -0.43455 Alpha occ. eigenvalues -- -0.42880 -0.42540 -0.42110 -0.41672 -0.41227 Alpha occ. eigenvalues -- -0.40983 -0.39155 -0.38733 -0.37706 -0.37533 Alpha occ. eigenvalues -- -0.37387 -0.36635 -0.36170 -0.34802 -0.34329 Alpha occ. eigenvalues -- -0.33542 -0.32611 -0.32455 -0.31669 -0.31074 Alpha occ. eigenvalues -- -0.29493 -0.28503 -0.28145 -0.27192 -0.26117 Alpha occ. eigenvalues -- -0.25672 -0.23576 -0.18940 Alpha virt. eigenvalues -- -0.15836 -0.07863 -0.03052 -0.02090 -0.00477 Alpha virt. eigenvalues -- -0.00161 0.00158 0.00942 0.02349 0.02891 Alpha virt. eigenvalues -- 0.04627 0.05563 0.07505 0.09277 0.09411 Alpha virt. eigenvalues -- 0.09979 0.10952 0.11920 0.12896 0.13153 Alpha virt. eigenvalues -- 0.13912 0.14405 0.14649 0.15617 0.16028 Alpha virt. eigenvalues -- 0.16560 0.16614 0.16789 0.17646 0.18063 Alpha virt. eigenvalues -- 0.19138 0.19513 0.19806 0.20783 0.21335 Alpha virt. eigenvalues -- 0.22466 0.22980 0.23975 0.24576 0.25601 Alpha virt. eigenvalues -- 0.26382 0.27849 0.28585 0.29197 0.29991 Alpha virt. eigenvalues -- 0.31288 0.31796 0.33298 0.33580 0.34218 Alpha virt. eigenvalues -- 0.35330 0.36211 0.37665 0.38896 0.39201 Alpha virt. eigenvalues -- 0.40150 0.41816 0.43252 0.43911 0.45961 Alpha virt. eigenvalues -- 0.46639 0.47312 0.48119 0.48271 0.48918 Alpha virt. eigenvalues -- 0.49326 0.50282 0.50941 0.52193 0.52519 Alpha virt. eigenvalues -- 0.52817 0.53060 0.53430 0.53723 0.54311 Alpha virt. eigenvalues -- 0.54790 0.54999 0.55909 0.56429 0.56661 Alpha virt. eigenvalues -- 0.57229 0.57654 0.58190 0.58487 0.58812 Alpha virt. eigenvalues -- 0.59103 0.60069 0.60442 0.60899 0.61009 Alpha virt. eigenvalues -- 0.62623 0.62819 0.63602 0.64103 0.64679 Alpha virt. eigenvalues -- 0.64881 0.65043 0.65364 0.65765 0.66511 Alpha virt. eigenvalues -- 0.68643 0.68912 0.69192 0.70117 0.70811 Alpha virt. eigenvalues -- 0.71019 0.71564 0.72591 0.73579 0.74586 Alpha virt. eigenvalues -- 0.74801 0.75870 0.76044 0.76389 0.77032 Alpha virt. eigenvalues -- 0.77698 0.77930 0.78261 0.78886 0.79203 Alpha virt. eigenvalues -- 0.80596 0.80950 0.81677 0.81979 0.82051 Alpha virt. eigenvalues -- 0.82586 0.83243 0.84347 0.84616 0.85187 Alpha virt. eigenvalues -- 0.85566 0.86379 0.86482 0.87253 0.87551 Alpha virt. eigenvalues -- 0.88530 0.88817 0.89143 0.90150 0.91119 Alpha virt. eigenvalues -- 0.91454 0.92663 0.93187 0.93636 0.94867 Alpha virt. eigenvalues -- 0.95911 0.96612 0.97569 0.98102 0.99497 Alpha virt. eigenvalues -- 1.00094 1.01347 1.02711 1.04228 1.04921 Alpha virt. eigenvalues -- 1.06625 1.08367 1.09975 1.10363 1.11466 Alpha virt. eigenvalues -- 1.12025 1.13836 1.14956 1.15099 1.17163 Alpha virt. eigenvalues -- 1.18233 1.19154 1.21093 1.21308 1.21676 Alpha virt. eigenvalues -- 1.22573 1.23649 1.24324 1.24398 1.26456 Alpha virt. eigenvalues -- 1.26842 1.28586 1.29412 1.29936 1.30634 Alpha virt. eigenvalues -- 1.30998 1.31931 1.34075 1.34493 1.34865 Alpha virt. eigenvalues -- 1.35916 1.36268 1.36759 1.37068 1.37336 Alpha virt. eigenvalues -- 1.38905 1.39326 1.40090 1.41229 1.41698 Alpha virt. eigenvalues -- 1.42881 1.43304 1.44722 1.45471 1.46230 Alpha virt. eigenvalues -- 1.46577 1.47725 1.48341 1.48825 1.50014 Alpha virt. eigenvalues -- 1.50347 1.51777 1.52012 1.53630 1.53932 Alpha virt. eigenvalues -- 1.56294 1.57581 1.60611 1.61801 1.63359 Alpha virt. eigenvalues -- 1.65045 1.65663 1.67549 1.69344 1.70757 Alpha virt. eigenvalues -- 1.71831 1.73505 1.74119 1.75613 1.75887 Alpha virt. eigenvalues -- 1.76555 1.77424 1.78358 1.78946 1.79745 Alpha virt. eigenvalues -- 1.80537 1.80975 1.82054 1.82525 1.83490 Alpha virt. eigenvalues -- 1.84315 1.85534 1.86506 1.86998 1.87604 Alpha virt. eigenvalues -- 1.88058 1.90198 1.90341 1.91031 1.91304 Alpha virt. eigenvalues -- 1.91746 1.92654 1.93338 1.93927 1.94619 Alpha virt. eigenvalues -- 1.95401 1.95558 1.95958 1.96904 1.98337 Alpha virt. eigenvalues -- 1.99069 2.00322 2.01407 2.01499 2.02256 Alpha virt. eigenvalues -- 2.03536 2.04161 2.05299 2.05320 2.05625 Alpha virt. eigenvalues -- 2.07301 2.08107 2.08697 2.09545 2.10248 Alpha virt. eigenvalues -- 2.11054 2.12029 2.13373 2.14736 2.15664 Alpha virt. eigenvalues -- 2.17898 2.18854 2.20614 2.21407 2.23194 Alpha virt. eigenvalues -- 2.23392 2.24791 2.25462 2.26639 2.26946 Alpha virt. eigenvalues -- 2.27396 2.28532 2.29288 2.29931 2.30066 Alpha virt. eigenvalues -- 2.30833 2.31451 2.33255 2.34252 2.35490 Alpha virt. eigenvalues -- 2.36565 2.37522 2.38304 2.38842 2.39235 Alpha virt. eigenvalues -- 2.40691 2.42169 2.42305 2.43302 2.43890 Alpha virt. eigenvalues -- 2.46110 2.46278 2.46924 2.47989 2.48247 Alpha virt. eigenvalues -- 2.48449 2.49918 2.50971 2.51420 2.52068 Alpha virt. eigenvalues -- 2.53592 2.54555 2.56160 2.57771 2.58494 Alpha virt. eigenvalues -- 2.58658 2.59316 2.60459 2.61529 2.62174 Alpha virt. eigenvalues -- 2.62657 2.63070 2.63205 2.64752 2.65257 Alpha virt. eigenvalues -- 2.66145 2.67092 2.68547 2.68907 2.69832 Alpha virt. eigenvalues -- 2.70856 2.73258 2.74778 2.75969 2.76564 Alpha virt. eigenvalues -- 2.79193 2.80283 2.80977 2.81985 2.82233 Alpha virt. eigenvalues -- 2.83543 2.85823 2.87442 2.89235 2.92323 Alpha virt. eigenvalues -- 2.93867 2.94819 2.96272 2.96997 3.02462 Alpha virt. eigenvalues -- 3.03903 3.05105 3.05446 3.07381 3.10859 Alpha virt. eigenvalues -- 3.12977 3.15080 3.16714 3.17841 3.19820 Alpha virt. eigenvalues -- 3.23920 3.24744 3.29026 3.31329 3.34426 Alpha virt. eigenvalues -- 3.37345 3.39744 3.40501 3.42392 3.43103 Alpha virt. eigenvalues -- 3.46911 3.49330 3.50029 3.55279 3.66066 Alpha virt. eigenvalues -- 3.77003 3.81463 3.92173 4.01250 4.02072 Alpha virt. eigenvalues -- 4.03388 4.05879 4.09475 4.10354 4.12588 Alpha virt. eigenvalues -- 4.13032 4.15015 4.16419 4.19693 4.20217 Alpha virt. eigenvalues -- 4.26426 4.29560 4.31796 4.35978 4.39521 Alpha virt. eigenvalues -- 4.40444 4.40934 4.44699 4.51213 4.60351 Alpha virt. eigenvalues -- 4.62155 4.68406 4.75607 4.88153 5.15272 Alpha virt. eigenvalues -- 5.43638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270220 -0.000000 -0.000003 0.025093 -0.000112 0.000000 2 F -0.000000 9.108821 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.148462 0.000010 0.000001 0.000000 4 O 0.025093 0.000000 0.000010 8.203206 0.283582 -0.000041 5 H -0.000112 0.000000 0.000001 0.283582 0.394453 0.000003 6 N 0.000000 0.000000 0.000000 -0.000041 0.000003 6.754686 7 N 0.000000 0.000000 -0.000083 0.000076 0.000002 -0.065483 8 N -0.000029 -0.000000 -0.000293 -0.002457 -0.000144 -0.074462 9 N -0.076474 -0.000000 -0.000007 0.000193 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.447694 12 C -0.000002 -0.000000 -0.000008 0.004153 -0.000310 0.503784 13 C -0.000092 0.000000 -0.003969 -0.062301 0.008082 0.005694 14 C -0.002906 -0.000018 -0.002072 0.192521 -0.024794 -0.000030 15 C 0.000827 0.004241 -0.059895 -0.034149 -0.005135 -0.000075 16 C -0.000058 -0.041771 0.001960 -0.003205 0.004162 -0.000168 17 C -0.000009 0.276050 0.000153 0.000844 -0.000070 -0.000008 18 C 0.000001 -0.043439 0.001717 -0.000004 -0.000028 0.000000 19 C -0.000002 0.004031 -0.038142 -0.000079 0.000010 0.000001 20 C -0.000056 0.000010 0.239391 0.002381 0.000366 0.000008 21 C -0.069751 0.000000 -0.003351 -0.051252 -0.003239 -0.000000 22 C 0.258656 0.000000 0.000810 -0.009104 0.001131 0.000000 23 C 0.301767 0.000000 0.000000 0.000550 -0.000145 0.000000 24 C -0.062190 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002940 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 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 0.000133 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042485 33 H 0.000041 -0.000000 0.000000 0.004684 -0.000170 -0.031850 34 H -0.000077 -0.001041 -0.000016 0.007974 0.001312 0.000000 35 H -0.000000 -0.000045 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004836 -0.000000 0.020134 0.002867 -0.000034 -0.000000 37 H -0.028452 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000019 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 0.000103 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014395 0.002968 -0.000211 -0.000182 43 H 0.001129 -0.000000 0.000149 -0.001471 -0.000280 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.076474 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000083 -0.000293 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000076 -0.002457 0.000193 0.000000 0.000008 0.004153 5 H 0.000002 -0.000144 0.000001 0.000000 0.000000 -0.000310 6 N -0.065483 -0.074462 -0.000000 0.000000 0.447694 0.503784 7 N 6.796737 0.279802 -0.000000 0.000000 0.463972 -0.099287 8 N 0.279802 6.688344 0.000000 0.000000 -0.107817 0.380729 9 N -0.000000 0.000000 6.947581 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.725152 0.000000 0.000000 11 C 0.463972 -0.107817 0.000000 0.000000 4.684171 -0.113591 12 C -0.099287 0.380729 -0.000000 0.000000 -0.113591 4.678572 13 C -0.048399 0.246895 -0.000027 0.000000 0.008281 -0.041459 14 C 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-0.005847 -0.012230 -0.000182 -0.000176 -0.012783 -0.000000 25 C -0.006000 -0.035817 0.002976 0.003150 -0.040417 -0.000000 26 C 0.002574 0.366945 -0.030067 0.000551 0.004936 0.000000 27 C 0.000100 -0.033083 0.374257 0.004377 0.000492 -0.000000 28 C 0.000000 0.003643 -0.040395 -0.041359 0.003801 0.000000 29 C 0.000002 0.000554 0.004291 0.375079 -0.036280 0.000000 30 C -0.000218 0.004952 0.000617 -0.030202 0.372266 0.000000 31 C 0.000000 -0.000222 -0.006380 -0.006529 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 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 0.000001 0.000000 0.000000 -0.000000 0.000085 0.000629 37 H 0.480992 0.002330 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002330 0.579712 -0.005033 0.000015 -0.000140 0.000000 39 H -0.000002 -0.005033 0.562096 -0.000141 0.000015 0.000000 40 H 0.000000 0.000015 -0.000141 0.562481 -0.004927 0.000000 41 H -0.000009 -0.000140 0.000015 -0.004927 0.561129 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526915 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020566 43 1 S 0.001129 2 F -0.000000 3 F 0.000149 4 O -0.001471 5 H -0.000280 6 N 0.000114 7 N 0.002635 8 N -0.035850 9 N -0.000031 10 N 0.000000 11 C -0.000223 12 C -0.001060 13 C 0.377631 14 C -0.037992 15 C 0.005564 16 C 0.000000 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000029 21 C -0.002500 22 C 0.001265 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 0.001315 34 H -0.000008 35 H -0.000000 36 H 0.000076 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020566 43 H 0.548253 Mulliken charges: 1 1 S 0.374310 2 F -0.306839 3 F -0.319338 4 O -0.567069 5 H 0.341570 6 N -0.497201 7 N -0.291737 8 N -0.269524 9 N -0.490058 10 N -0.518866 11 C 0.213445 12 C 0.290779 13 C -0.025879 14 C 0.185127 15 C 0.029090 16 C -0.204394 17 C 0.346729 18 C -0.186213 19 C -0.184638 20 C 0.284526 21 C -0.063549 22 C 0.087133 23 C -0.301982 24 C 0.289913 25 C 0.096812 26 C -0.129055 27 C -0.089508 28 C 0.100371 29 C -0.083583 30 C -0.111908 31 C 0.259013 32 H 0.131265 33 H 0.154584 34 H 0.117183 35 H 0.110210 36 H 0.177237 37 H 0.192554 38 H 0.123474 39 H 0.137376 40 H 0.137137 41 H 0.134953 42 H 0.164729 43 H 0.161821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.374310 2 F -0.306839 3 F -0.319338 4 O -0.225498 6 N -0.497201 7 N -0.291737 8 N -0.269524 9 N -0.490058 10 N -0.518866 11 C 0.344711 12 C 0.445364 13 C 0.300670 14 C 0.185127 15 C 0.029090 16 C -0.087211 17 C 0.346729 18 C -0.076003 19 C -0.184638 20 C 0.284526 21 C 0.113688 22 C 0.087133 23 C -0.109428 24 C 0.289913 25 C 0.096812 26 C -0.005581 27 C 0.047868 28 C 0.100371 29 C 0.053553 30 C 0.023046 31 C 0.259013 Electronic spatial extent (au): = 102069.1408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1763 Y= -9.3361 Z= 6.7907 Tot= 11.5459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.1482 YY= -317.0415 ZZ= -175.0375 XY= -9.4500 XZ= 37.5639 YZ= -32.2411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.2608 YY= -91.6324 ZZ= 50.3716 XY= -9.4500 XZ= 37.5639 YZ= -32.2411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.0946 YYY= -5684.4299 ZZZ= -5080.3106 XYY= -540.8836 XXY= -1403.4993 XXZ= -1154.6858 XZZ= 62.8206 YZZ= -2244.2053 YYZ= -2007.8799 XYZ= 192.5713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.1868 YYYY= -81513.1575 ZZZZ= -109758.0550 XXXY= -8379.8771 XXXZ= -5469.6947 YYYX= -10361.4012 YYYZ= -37744.4255 ZZZX= -1004.8730 ZZZY= -50933.1535 XXYY= -12439.5904 XXZZ= -12437.2979 YYZZ= -35157.3918 XXYZ= -9020.2850 YYXZ= -977.5864 ZZXY= 13.5690 N-N= 2.787526773996D+03 E-N=-9.680864523164D+03 KE= 1.741317795951D+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=tetrahydrofuran)\\gaussian input\\0,1\S,2 .1780396228,5.3303279607,7.7301882468\F,-0.352885795,7.4437578766,1.38 02323396\F,2.9093549458,10.1766978731,4.8077116482\O,2.6807162588,5.92 20130705,5.0151052036\H,1.7317766126,5.7291045072,4.9757195953\N,5.249 9670557,6.0546441341,1.6543281661\N,4.9614466031,8.133731223,2.5213801 038\N,4.7598860243,7.1818623733,3.4770786934\N,1.859517292,7.716620307 9,8.7555293375\N,-0.0604215131,9.1607542931,15.9944896073\C,5.25110135 39,7.4049612395,1.4546147537\C,4.9336873339,5.9546337403,2.9360649919\ C,4.3861206037,7.5478362816,4.8288325215\C,2.8699980618,7.325267184,5. 1167694377\C,1.9820908598,8.1111814018,4.0834405048\C,1.1730560385,7.4 140854168,3.1758194049\C,0.4267262228,8.1330485592,2.2491517502\C,0.41 23535014,9.5320537339,2.2316684064\C,1.241753331,10.2100481478,3.10965 01029\C,2.0157044376,9.5065793692,3.9939839332\C,2.5151301579,7.838554 7935,6.4642432242\C,2.1772036764,7.1151881397,7.5945427572\C,1.7554145 072,5.489080739,9.3666365448\C,1.6300724551,6.8367827531,9.7460978661\ C,1.2692223817,7.3148725182,11.0949631038\C,1.0784744868,6.4247065018, 12.1655270913\C,0.7365878665,6.8947246344,13.4268459719\C,0.5796165861 ,8.274766339,13.6390780184\C,0.7698642943,9.1740976564,12.5755684686\C ,1.1111924501,8.6938672693,11.3188462252\C,0.2265160582,8.763800823,14 .9388022651\H,5.4771528108,7.8623678236,0.5011290161\H,4.8201386401,5. 0446399913,3.5059772977\H,1.146715909,6.3325418046,3.1370351083\H,-0.2 860233711,10.0368448562,1.565670228\H,2.5159297278,8.9152106619,6.5903 273716\H,1.6110511091,4.6106145079,9.9793144767\H,1.1986429292,5.35643 2097,12.0261091121\H,0.591957063,6.2011161406,14.2472718336\H,0.649113 7189,10.2389538075,12.739771753\H,1.2583906215,9.3822197703,10.4955003 208\H,4.6378424488,8.5966739803,4.96491739\H,4.954804621,6.9387326979, 5.5350628066\\Version=ES64L-G16RevA.03\HF=-1754.7478096\RMSD=5.388e-09 \RMSF=4.365e-07\Dipole=0.0693507,-3.6731105,2.671682\Quadrupole=30.676 429,-68.1264779,37.4500488,-7.0258463,27.9278304,-23.9704852\PG=C01 [X (C21H13F2N5O1S1)]\\@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 8 hours 4 minutes 40.4 seconds. Elapsed time: 0 days 2 hours 1 minutes 20.6 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 14:01:11 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-73532.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1780396228,5.3303279607,7.7301882468 F,0,-0.352885795,7.4437578766,1.3802323396 F,0,2.9093549458,10.1766978731,4.8077116482 O,0,2.6807162588,5.9220130705,5.0151052036 H,0,1.7317766126,5.7291045072,4.9757195953 N,0,5.2499670557,6.0546441341,1.6543281661 N,0,4.9614466031,8.133731223,2.5213801038 N,0,4.7598860243,7.1818623733,3.4770786934 N,0,1.859517292,7.7166203079,8.7555293375 N,0,-0.0604215131,9.1607542931,15.9944896073 C,0,5.2511013539,7.4049612395,1.4546147537 C,0,4.9336873339,5.9546337403,2.9360649919 C,0,4.3861206037,7.5478362816,4.8288325215 C,0,2.8699980618,7.325267184,5.1167694377 C,0,1.9820908598,8.1111814018,4.0834405048 C,0,1.1730560385,7.4140854168,3.1758194049 C,0,0.4267262228,8.1330485592,2.2491517502 C,0,0.4123535014,9.5320537339,2.2316684064 C,0,1.241753331,10.2100481478,3.1096501029 C,0,2.0157044376,9.5065793692,3.9939839332 C,0,2.5151301579,7.8385547935,6.4642432242 C,0,2.1772036764,7.1151881397,7.5945427572 C,0,1.7554145072,5.489080739,9.3666365448 C,0,1.6300724551,6.8367827531,9.7460978661 C,0,1.2692223817,7.3148725182,11.0949631038 C,0,1.0784744868,6.4247065018,12.1655270913 C,0,0.7365878665,6.8947246344,13.4268459719 C,0,0.5796165861,8.274766339,13.6390780184 C,0,0.7698642943,9.1740976564,12.5755684686 C,0,1.1111924501,8.6938672693,11.3188462252 C,0,0.2265160582,8.763800823,14.9388022651 H,0,5.4771528108,7.8623678236,0.5011290161 H,0,4.8201386401,5.0446399913,3.5059772977 H,0,1.146715909,6.3325418046,3.1370351083 H,0,-0.2860233711,10.0368448562,1.565670228 H,0,2.5159297278,8.9152106619,6.5903273716 H,0,1.6110511091,4.6106145079,9.9793144767 H,0,1.1986429292,5.356432097,12.0261091121 H,0,0.591957063,6.2011161406,14.2472718336 H,0,0.6491137189,10.2389538075,12.739771753 H,0,1.2583906215,9.3822197703,10.4955003208 H,0,4.6378424488,8.5966739803,4.96491739 H,0,4.954804621,6.9387326979,5.5350628066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.79 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6976 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3557 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.382 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9691 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4196 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.365 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.324 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3638 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.324 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4494 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3456 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3446 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1638 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5592 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0872 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0923 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5728 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.485 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) 1.3902 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3992 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3851 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0891 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3696 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3838 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.084 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4057 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0807 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4759 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.406 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3888 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.084 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4051 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.084 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4057 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4329 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.388 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0842 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.836 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2821 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5075 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2845 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5129 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0244 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4453 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5477 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2418 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2021 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5547 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4526 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8547 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6926 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.7635 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.4949 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1425 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.861 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8931 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.663 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9234 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8146 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0118 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8719 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.5245 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.7702 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1857 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.8006 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.9485 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.9694 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2874 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6684 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2297 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6338 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.0693 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.3831 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5333 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.0071 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.7516 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.4937 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.7711 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.6926 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2312 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6591 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1097 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3594 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6618 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9211 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.844 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2484 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9066 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4099 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.202 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3861 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6168 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3892 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.994 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7249 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7445 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5302 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8082 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2428 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.949 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9324 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9843 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0833 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.798 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9142 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2878 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7424 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1413 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1163 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9879 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9908 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3613 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.9072 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0507 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7121 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.7999 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.5459 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.2583 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1331 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7184 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2407 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7338 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1771 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.7979 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0263 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5665 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2773 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6985 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7468 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.229 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.67 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.5663 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.4391 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.6466 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.1171 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.2443 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5849 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.8005 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5578 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9281 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.6391 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2386 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4337 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.4794 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.6429 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.5522 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.9693 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.847 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9579 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3172 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3204 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.3941 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.6091 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1548 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.842 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.0821 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.811 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.5302 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.5768 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.7964 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.0966 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2407 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.4286 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.1238 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.6883 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9896 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.3932 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.078 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.5392 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8592 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.8524 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.2123 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.781 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5408 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.5434 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.4933 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.4225 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0804 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.6884 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.6505 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.9145 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.8214 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.1551 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.2841 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7394 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2728 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7578 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3563 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1286 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2653 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.7449 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.2774 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.7124 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8731 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3645 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1168 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6456 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8835 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0557 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1066 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9541 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0411 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9604 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7265 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1928 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0463 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9801 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8732 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1003 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0564 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9718 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.97 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0018 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0208 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9595 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9509 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0122 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 2.178040 5.330328 7.730188 2 9 0 -0.352886 7.443758 1.380232 3 9 0 2.909355 10.176698 4.807712 4 8 0 2.680716 5.922013 5.015105 5 1 0 1.731777 5.729105 4.975720 6 7 0 5.249967 6.054644 1.654328 7 7 0 4.961447 8.133731 2.521380 8 7 0 4.759886 7.181862 3.477079 9 7 0 1.859517 7.716620 8.755529 10 7 0 -0.060422 9.160754 15.994490 11 6 0 5.251101 7.404961 1.454615 12 6 0 4.933687 5.954634 2.936065 13 6 0 4.386121 7.547836 4.828833 14 6 0 2.869998 7.325267 5.116769 15 6 0 1.982091 8.111181 4.083441 16 6 0 1.173056 7.414085 3.175819 17 6 0 0.426726 8.133049 2.249152 18 6 0 0.412354 9.532054 2.231668 19 6 0 1.241753 10.210048 3.109650 20 6 0 2.015704 9.506579 3.993984 21 6 0 2.515130 7.838555 6.464243 22 6 0 2.177204 7.115188 7.594543 23 6 0 1.755415 5.489081 9.366637 24 6 0 1.630072 6.836783 9.746098 25 6 0 1.269222 7.314873 11.094963 26 6 0 1.078474 6.424707 12.165527 27 6 0 0.736588 6.894725 13.426846 28 6 0 0.579617 8.274766 13.639078 29 6 0 0.769864 9.174098 12.575568 30 6 0 1.111192 8.693867 11.318846 31 6 0 0.226516 8.763801 14.938802 32 1 0 5.477153 7.862368 0.501129 33 1 0 4.820139 5.044640 3.505977 34 1 0 1.146716 6.332542 3.137035 35 1 0 -0.286023 10.036845 1.565670 36 1 0 2.515930 8.915211 6.590327 37 1 0 1.611051 4.610615 9.979314 38 1 0 1.198643 5.356432 12.026109 39 1 0 0.591957 6.201116 14.247272 40 1 0 0.649114 10.238954 12.739772 41 1 0 1.258391 9.382220 10.495500 42 1 0 4.637842 8.596674 4.964917 43 1 0 4.954805 6.938733 5.535063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155006 0.000000 3 F 5.706399 5.464320 0.000000 4 O 2.823907 4.973002 4.265868 0.000000 5 H 2.818736 4.495930 4.603912 0.969150 0.000000 6 N 6.846711 5.778990 5.693296 4.232430 4.849256 7 N 6.537439 5.479088 3.689459 4.038823 4.715589 8 N 5.308771 5.532250 3.763521 2.876750 3.677754 9 N 2.616710 7.704816 4.768585 4.229155 4.272411 10 N 9.379848 14.717681 11.618766 11.770733 11.679105 11 C 7.289076 5.604615 4.940603 4.634987 5.252839 12 C 5.564797 5.708411 5.042500 3.065836 3.803063 13 C 4.267415 5.861899 3.015327 2.363557 3.221010 14 C 3.359843 4.935862 2.868401 1.419607 1.965497 15 C 4.590241 3.633855 2.377130 2.479624 2.555995 16 C 5.108259 2.356589 3.648264 2.807542 2.528037 17 C 6.400320 1.355706 4.109279 4.197576 3.862159 18 C 7.141839 2.381494 3.645076 5.091698 4.871665 19 C 6.785107 3.631270 2.380214 4.908016 4.878647 20 C 5.605948 4.086215 1.381963 3.786033 3.913277 21 C 2.829744 5.850517 2.892477 2.408434 2.697986 22 C 1.790007 6.717661 4.204202 2.886293 2.996309 23 C 1.697580 8.488130 6.639965 4.469837 4.397536 24 C 2.575571 8.619063 6.097479 4.931830 4.898347 25 C 4.010745 9.850068 7.099973 6.395080 6.338277 26 C 4.698823 10.927481 8.459729 7.344958 7.252861 27 C 6.080874 12.108232 9.475323 8.688106 8.588982 28 C 6.792617 12.322314 9.329419 9.182754 9.102837 29 C 6.343125 11.383769 8.119250 8.449143 8.399462 30 C 5.032894 10.123356 6.915710 7.062842 7.029239 31 C 8.219568 13.634993 10.575108 10.610307 10.523222 32 H 8.339944 5.910787 5.522351 5.653407 6.212939 33 H 4.990617 6.085617 5.628821 2.761228 3.488067 34 H 4.813015 2.563194 4.547042 2.459439 2.021681 35 H 8.137825 2.600569 4.554211 6.134492 5.852912 36 H 3.776882 6.127019 2.218975 3.386401 3.656929 37 H 2.428586 9.264338 7.707941 5.244742 5.128504 38 H 4.406227 10.958963 8.846850 7.188226 7.080333 39 H 6.763602 12.961389 10.501470 9.469621 9.353270 40 H 7.178311 11.741221 8.248039 9.079309 9.043860 41 H 4.991045 9.457376 5.975602 6.635569 6.636062 42 H 4.936230 6.251924 2.347096 3.314615 4.082682 43 H 3.887926 6.759382 3.898374 2.544711 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271041 0.000000 8 N 2.198459 1.363833 0.000000 9 N 8.042660 6.975712 6.046499 0.000000 10 N 15.604114 14.415222 13.558649 7.627204 0.000000 11 C 1.365007 1.324007 2.093186 8.056260 15.578930 12 C 1.323965 2.218378 1.352403 6.813317 14.343737 13 C 3.612939 2.449206 1.449440 4.672383 12.126217 14 C 4.389446 3.429842 2.506158 3.796683 11.414078 15 C 4.561682 3.364090 2.991230 4.690322 12.130398 16 C 4.558971 3.911277 3.606942 5.629913 12.995793 17 C 5.285568 4.542884 4.603133 6.675272 13.792310 18 C 5.985667 4.767965 5.096615 6.924655 13.775944 19 C 5.954084 4.300380 4.656412 6.202803 12.992912 20 C 5.277338 3.568007 3.633460 5.089269 12.183679 21 C 5.813515 4.649491 3.793854 2.386355 9.960285 22 C 6.771468 5.875918 4.860885 1.345561 8.930309 23 C 8.485957 8.008143 6.824899 2.312190 7.791462 24 C 8.898995 8.060811 7.015370 1.344613 6.877573 25 C 10.322795 9.370666 8.380608 2.445976 5.401906 26 C 11.314751 10.536024 9.466531 3.729230 4.841900 27 C 12.636000 11.760687 10.736258 4.874185 3.516093 28 C 13.052791 11.950880 11.042433 5.079244 2.596649 29 C 12.209660 10.942506 10.132709 4.231345 3.518320 30 C 10.839643 9.619440 8.780230 2.843518 4.842758 31 C 14.458625 13.304470 12.426789 6.480443 1.163779 32 H 2.156234 2.102619 3.135895 9.013526 16.504386 33 H 2.152549 3.245286 2.138267 6.592614 14.025876 34 H 4.371764 4.263272 3.727194 5.830200 13.220064 35 H 6.820042 5.663141 6.104556 7.853716 14.457153 36 H 6.326286 4.811195 4.210956 2.560390 9.753776 37 H 9.199583 8.902712 7.668477 3.347635 7.725278 38 H 11.156817 10.593014 9.439310 4.087045 5.639695 39 H 13.427611 12.661910 11.590106 5.836326 3.498260 40 H 12.710758 11.289097 10.584977 4.868412 3.501306 41 H 10.255329 8.880199 8.146182 2.482554 5.659258 42 H 4.218603 2.507969 2.056757 4.781456 12.001805 43 H 3.991094 3.241967 2.081443 4.534018 11.810567 11 12 13 14 15 11 C 0.000000 12 C 2.097355 0.000000 13 C 3.486252 2.533909 0.000000 14 C 4.368911 3.300443 1.559190 0.000000 15 C 4.253928 3.831330 2.579210 1.572835 0.000000 16 C 4.426407 4.041018 3.615816 2.579688 1.401519 17 C 4.943278 5.052726 4.761726 3.852962 2.405047 18 C 5.342454 5.808319 5.145212 4.385628 2.812830 19 C 5.165513 5.636405 4.464304 3.873199 2.429323 20 C 4.618765 4.717005 3.186302 2.597804 1.398666 21 C 5.724502 4.674037 2.501937 1.484952 2.454929 22 C 6.872520 5.535928 3.565901 2.581367 3.654848 23 C 8.859487 7.188213 5.634781 4.761853 5.902453 24 C 9.065504 7.620276 5.681628 4.817335 5.814955 25 C 10.430714 9.046887 7.002408 6.188812 7.092513 26 C 11.536696 10.013321 8.125825 7.328407 8.305471 27 C 12.805292 11.338249 9.363305 8.590354 9.504224 28 C 13.078244 11.785391 9.624881 8.875649 9.659395 29 C 12.119692 10.982823 8.702526 7.966330 8.643814 30 C 10.775119 9.611758 7.359268 6.590313 7.310888 31 C 14.453934 13.195249 10.999653 10.272765 11.015754 32 H 1.081413 3.140656 4.474181 5.328214 5.011020 33 H 3.156728 1.079714 2.864317 3.405725 4.218016 34 H 4.563617 3.811083 3.851345 2.806163 2.181076 35 H 6.131794 6.766669 6.218707 5.470231 3.897652 36 H 6.011453 5.288119 2.910359 2.196510 2.686248 37 H 9.681366 7.902763 6.546430 5.709521 6.866802 38 H 11.505450 9.845674 8.170866 7.376226 8.443247 39 H 13.667807 12.118365 10.242867 9.477302 10.434763 40 H 12.512577 11.525000 9.153704 8.457663 9.013119 41 H 10.079132 9.077511 6.727465 5.979889 6.576761 42 H 3.757458 3.344270 1.087172 2.182844 2.840021 43 H 4.117671 2.779152 1.092323 2.161203 3.509825 16 17 18 19 20 16 C 0.000000 17 C 1.390190 0.000000 18 C 2.440467 1.399188 0.000000 19 C 2.797589 2.391371 1.385075 0.000000 20 C 2.399579 2.730545 2.382675 1.369640 0.000000 21 C 3.577019 4.713295 5.020388 4.301019 3.022236 22 C 4.541230 5.716066 6.141364 5.528787 4.325374 23 C 6.509301 7.708085 8.310067 7.855015 6.713676 24 C 6.611407 7.702762 8.075517 7.454673 6.353215 25 C 7.920349 8.923429 9.176498 8.493999 7.468917 26 C 9.044482 10.083536 10.429807 9.816536 8.783533 27 C 10.273451 11.250347 11.506200 10.848553 9.871009 28 C 10.515357 11.391834 11.477706 10.726257 9.828914 29 C 9.571598 10.384431 10.356265 9.534122 8.677918 30 C 8.243213 9.112759 9.152471 8.349057 7.425109 31 C 11.877939 12.706894 12.731693 11.960400 11.114943 32 H 5.087256 5.351230 5.606675 5.500418 5.185084 33 H 4.361707 5.515428 6.417890 6.296297 5.292627 34 H 1.082559 2.132732 3.405269 3.878768 3.400591 35 H 3.405930 2.144668 1.089081 2.178985 3.387601 36 H 3.964284 4.880815 4.878877 3.926225 2.709417 37 H 7.371488 8.577038 9.256536 8.870306 7.743281 38 H 9.086376 10.192858 10.676382 10.151980 9.077794 39 H 11.152848 12.153787 12.470049 11.854973 10.866603 40 H 9.986170 10.702215 10.534515 9.648383 8.882159 41 H 7.580143 8.381787 8.308378 7.432117 6.546656 42 H 4.074817 5.032279 5.118627 4.192662 2.940450 43 H 4.482590 5.720760 6.186404 5.510978 4.196078 21 22 23 24 25 21 C 0.000000 22 C 1.383846 0.000000 23 C 3.810654 2.441812 0.000000 24 C 3.543648 2.237421 1.405703 0.000000 25 C 4.823909 3.621774 2.560666 1.475879 0.000000 26 C 6.047114 4.751617 3.027777 2.515493 1.405307 27 C 7.247887 6.011634 4.415783 3.788084 2.428560 28 C 7.444108 6.358719 5.234148 4.280952 2.805258 29 C 6.494453 5.570487 4.984767 3.769470 2.428635 30 C 5.125404 4.183186 3.807467 2.488280 1.405960 31 C 8.826777 7.775683 6.641563 5.713803 4.238128 32 H 6.658294 7.859037 9.903588 10.065848 11.412088 33 H 4.676576 5.290429 6.628528 7.233768 8.680764 34 H 3.900121 4.641532 6.315843 6.645871 8.019264 35 H 6.055985 7.137988 9.257683 8.990618 10.031717 36 H 1.084014 2.088843 4.474890 3.881172 4.940355 37 H 4.857230 3.504362 1.080703 2.238432 2.945256 38 H 6.231246 4.867195 2.720365 2.752457 2.169678 39 H 8.182624 6.899807 5.067665 4.662866 3.411186 40 H 6.973248 6.210181 5.929860 4.636716 3.411771 41 H 4.495924 3.794628 4.083858 2.679366 2.152533 42 H 2.707144 3.894159 6.110700 5.916383 7.111123 43 H 2.761352 3.462320 5.197937 5.366289 6.681129 26 27 28 29 30 26 C 0.000000 27 C 1.388787 0.000000 28 C 2.417216 1.405061 0.000000 29 C 2.796878 2.433377 1.405718 0.000000 30 C 2.422195 2.796588 2.416960 1.387976 0.000000 31 C 3.726694 2.457566 1.432870 2.459359 3.727147 32 H 12.548842 13.801574 14.027175 13.025793 11.695127 33 H 9.533753 10.886773 11.449693 10.757073 9.386909 34 H 9.029220 10.313315 10.695174 9.864196 8.515818 35 H 11.281239 12.312845 12.231984 11.094011 9.943855 36 H 6.273097 7.347544 7.337872 6.240102 4.937729 37 H 2.890345 4.226975 5.280505 5.317284 4.326333 38 H 1.084015 2.131174 3.391392 3.880764 3.412674 39 H 2.149501 1.084025 2.161036 3.415386 3.880604 40 H 3.881055 3.415200 2.161392 1.084187 2.149381 41 H 3.401212 3.879781 3.401363 2.146778 1.083234 42 H 8.320777 9.472099 9.581956 8.556675 7.267676 43 H 7.697611 8.948493 9.306037 8.489953 7.162821 31 32 33 34 35 31 C 0.000000 32 H 15.389223 0.000000 33 H 12.870237 4.171375 0.000000 34 H 12.084680 5.295380 3.910095 0.000000 35 H 13.443363 6.251064 7.399986 4.271275 0.000000 36 H 8.658024 6.852420 5.459296 4.524395 5.861415 37 H 6.615317 10.740421 7.238143 7.070886 10.189812 38 H 4.586826 12.546335 9.263104 8.942658 11.555574 39 H 2.679387 14.682688 11.601309 11.124855 13.278053 40 H 2.681492 13.369461 11.386014 10.378835 11.214984 41 H 4.603275 10.954239 8.964044 7.966180 9.086012 42 H 10.907159 4.600984 3.844305 4.544823 6.154139 43 H 10.682598 5.144554 2.779012 4.540875 7.267782 36 37 38 39 40 36 H 0.000000 37 H 5.552800 0.000000 38 H 6.629319 2.217136 0.000000 39 H 8.348460 4.667302 2.452575 0.000000 40 H 6.561476 6.342212 4.964908 4.310447 0.000000 41 H 4.129150 4.812383 4.307354 4.963803 2.478299 42 H 2.691828 7.084795 8.496334 10.405287 8.891310 43 H 3.311821 6.029278 7.664601 9.771443 9.018773 41 42 43 41 H 0.000000 42 H 6.528792 0.000000 43 H 6.651319 1.781657 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098671 0.0578029 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5267739960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-73532.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1917 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1747. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -1754.74780962 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 smallest alpha delta epsilon is 0.31040507D-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= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.16D+03 2.40D+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= 4.31D+02 4.99D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.67D+00 2.86D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.46D-02 1.74D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.35D-05 1.02D-03. 126 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.84D-08 2.42D-05. 46 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.20D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.44D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 820 with 132 vectors. Isotropic polarizability for W= 0.000000 598.93 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 -- -88.95678 -24.70607 -24.70312 -19.19336 -14.42984 Alpha occ. eigenvalues -- -14.37263 -14.36379 -14.34910 -14.33176 -10.30220 Alpha occ. eigenvalues -- -10.29016 -10.27457 -10.27090 -10.26705 -10.26669 Alpha occ. eigenvalues -- -10.25811 -10.25364 -10.25360 -10.24869 -10.24459 Alpha occ. eigenvalues -- -10.23797 -10.23597 -10.22684 -10.22558 -10.22450 Alpha occ. eigenvalues -- -10.22174 -10.21666 -10.20463 -10.19741 -10.17483 Alpha occ. eigenvalues -- -8.01680 -5.98039 -5.97676 -5.97467 -1.21590 Alpha occ. eigenvalues -- -1.20644 -1.08390 -1.07060 -1.00093 -0.92009 Alpha occ. eigenvalues -- -0.91150 -0.88918 -0.86982 -0.85099 -0.83970 Alpha occ. eigenvalues -- -0.83733 -0.80865 -0.77720 -0.77552 -0.74970 Alpha occ. eigenvalues -- -0.74008 -0.72208 -0.67405 -0.66427 -0.63732 Alpha occ. eigenvalues -- -0.63371 -0.61840 -0.60981 -0.60542 -0.59602 Alpha occ. eigenvalues -- -0.58173 -0.57129 -0.55127 -0.54757 -0.53368 Alpha occ. eigenvalues -- -0.52516 -0.51637 -0.50591 -0.49784 -0.49391 Alpha occ. eigenvalues -- -0.48163 -0.47177 -0.46444 -0.46229 -0.45621 Alpha occ. eigenvalues -- -0.45348 -0.44785 -0.44394 -0.43685 -0.43455 Alpha occ. eigenvalues -- -0.42880 -0.42540 -0.42110 -0.41672 -0.41227 Alpha occ. eigenvalues -- -0.40983 -0.39155 -0.38733 -0.37706 -0.37533 Alpha occ. eigenvalues -- -0.37387 -0.36635 -0.36170 -0.34802 -0.34329 Alpha occ. eigenvalues -- -0.33542 -0.32611 -0.32455 -0.31669 -0.31074 Alpha occ. eigenvalues -- -0.29493 -0.28503 -0.28145 -0.27192 -0.26117 Alpha occ. eigenvalues -- -0.25672 -0.23576 -0.18940 Alpha virt. eigenvalues -- -0.15836 -0.07863 -0.03052 -0.02090 -0.00477 Alpha virt. eigenvalues -- -0.00161 0.00158 0.00942 0.02349 0.02891 Alpha virt. eigenvalues -- 0.04627 0.05563 0.07505 0.09277 0.09411 Alpha virt. eigenvalues -- 0.09979 0.10952 0.11920 0.12896 0.13153 Alpha virt. eigenvalues -- 0.13912 0.14405 0.14649 0.15617 0.16028 Alpha virt. eigenvalues -- 0.16560 0.16614 0.16789 0.17646 0.18063 Alpha virt. eigenvalues -- 0.19138 0.19513 0.19806 0.20783 0.21335 Alpha virt. eigenvalues -- 0.22466 0.22980 0.23975 0.24576 0.25601 Alpha virt. eigenvalues -- 0.26382 0.27849 0.28585 0.29197 0.29991 Alpha virt. eigenvalues -- 0.31288 0.31796 0.33298 0.33580 0.34218 Alpha virt. eigenvalues -- 0.35330 0.36211 0.37665 0.38896 0.39201 Alpha virt. eigenvalues -- 0.40150 0.41816 0.43252 0.43911 0.45961 Alpha virt. eigenvalues -- 0.46639 0.47312 0.48119 0.48271 0.48918 Alpha virt. eigenvalues -- 0.49326 0.50282 0.50941 0.52193 0.52519 Alpha virt. eigenvalues -- 0.52817 0.53060 0.53430 0.53723 0.54311 Alpha virt. eigenvalues -- 0.54790 0.54999 0.55909 0.56429 0.56661 Alpha virt. eigenvalues -- 0.57229 0.57654 0.58190 0.58487 0.58812 Alpha virt. eigenvalues -- 0.59103 0.60069 0.60442 0.60899 0.61009 Alpha virt. eigenvalues -- 0.62623 0.62819 0.63602 0.64103 0.64679 Alpha virt. eigenvalues -- 0.64881 0.65043 0.65364 0.65765 0.66511 Alpha virt. eigenvalues -- 0.68643 0.68912 0.69192 0.70117 0.70811 Alpha virt. eigenvalues -- 0.71019 0.71564 0.72591 0.73579 0.74586 Alpha virt. eigenvalues -- 0.74801 0.75870 0.76044 0.76389 0.77032 Alpha virt. eigenvalues -- 0.77698 0.77930 0.78261 0.78886 0.79203 Alpha virt. eigenvalues -- 0.80596 0.80950 0.81677 0.81979 0.82051 Alpha virt. eigenvalues -- 0.82586 0.83243 0.84347 0.84616 0.85187 Alpha virt. eigenvalues -- 0.85566 0.86379 0.86482 0.87253 0.87551 Alpha virt. eigenvalues -- 0.88530 0.88817 0.89143 0.90150 0.91119 Alpha virt. eigenvalues -- 0.91454 0.92663 0.93187 0.93636 0.94867 Alpha virt. eigenvalues -- 0.95911 0.96612 0.97569 0.98102 0.99497 Alpha virt. eigenvalues -- 1.00094 1.01347 1.02711 1.04228 1.04921 Alpha virt. eigenvalues -- 1.06625 1.08367 1.09975 1.10363 1.11466 Alpha virt. eigenvalues -- 1.12025 1.13836 1.14956 1.15099 1.17163 Alpha virt. eigenvalues -- 1.18233 1.19154 1.21093 1.21308 1.21676 Alpha virt. eigenvalues -- 1.22573 1.23649 1.24324 1.24398 1.26456 Alpha virt. eigenvalues -- 1.26842 1.28586 1.29412 1.29936 1.30634 Alpha virt. eigenvalues -- 1.30998 1.31931 1.34075 1.34493 1.34865 Alpha virt. eigenvalues -- 1.35916 1.36268 1.36759 1.37068 1.37336 Alpha virt. eigenvalues -- 1.38905 1.39326 1.40090 1.41229 1.41698 Alpha virt. eigenvalues -- 1.42881 1.43304 1.44722 1.45471 1.46230 Alpha virt. eigenvalues -- 1.46577 1.47725 1.48341 1.48825 1.50014 Alpha virt. eigenvalues -- 1.50347 1.51777 1.52012 1.53630 1.53932 Alpha virt. eigenvalues -- 1.56294 1.57581 1.60611 1.61801 1.63359 Alpha virt. eigenvalues -- 1.65045 1.65663 1.67549 1.69344 1.70757 Alpha virt. eigenvalues -- 1.71831 1.73505 1.74119 1.75613 1.75887 Alpha virt. eigenvalues -- 1.76555 1.77424 1.78358 1.78946 1.79745 Alpha virt. eigenvalues -- 1.80537 1.80975 1.82054 1.82525 1.83490 Alpha virt. eigenvalues -- 1.84315 1.85534 1.86506 1.86998 1.87604 Alpha virt. eigenvalues -- 1.88058 1.90198 1.90341 1.91031 1.91304 Alpha virt. eigenvalues -- 1.91746 1.92654 1.93338 1.93927 1.94619 Alpha virt. eigenvalues -- 1.95401 1.95558 1.95958 1.96904 1.98337 Alpha virt. eigenvalues -- 1.99069 2.00322 2.01407 2.01499 2.02256 Alpha virt. eigenvalues -- 2.03536 2.04161 2.05299 2.05320 2.05625 Alpha virt. eigenvalues -- 2.07301 2.08107 2.08697 2.09545 2.10248 Alpha virt. eigenvalues -- 2.11054 2.12029 2.13373 2.14736 2.15664 Alpha virt. eigenvalues -- 2.17898 2.18854 2.20614 2.21407 2.23194 Alpha virt. eigenvalues -- 2.23392 2.24791 2.25462 2.26639 2.26946 Alpha virt. eigenvalues -- 2.27396 2.28532 2.29288 2.29931 2.30066 Alpha virt. eigenvalues -- 2.30833 2.31451 2.33255 2.34252 2.35490 Alpha virt. eigenvalues -- 2.36565 2.37522 2.38304 2.38842 2.39235 Alpha virt. eigenvalues -- 2.40691 2.42169 2.42305 2.43302 2.43890 Alpha virt. eigenvalues -- 2.46110 2.46278 2.46924 2.47989 2.48247 Alpha virt. eigenvalues -- 2.48449 2.49918 2.50971 2.51420 2.52068 Alpha virt. eigenvalues -- 2.53592 2.54555 2.56160 2.57771 2.58494 Alpha virt. eigenvalues -- 2.58658 2.59316 2.60459 2.61529 2.62174 Alpha virt. eigenvalues -- 2.62657 2.63070 2.63205 2.64752 2.65257 Alpha virt. eigenvalues -- 2.66145 2.67092 2.68547 2.68907 2.69832 Alpha virt. eigenvalues -- 2.70856 2.73258 2.74778 2.75969 2.76564 Alpha virt. eigenvalues -- 2.79193 2.80283 2.80977 2.81985 2.82233 Alpha virt. eigenvalues -- 2.83543 2.85823 2.87442 2.89235 2.92323 Alpha virt. eigenvalues -- 2.93867 2.94819 2.96272 2.96997 3.02462 Alpha virt. eigenvalues -- 3.03903 3.05105 3.05446 3.07381 3.10859 Alpha virt. eigenvalues -- 3.12977 3.15080 3.16714 3.17841 3.19820 Alpha virt. eigenvalues -- 3.23920 3.24744 3.29026 3.31329 3.34426 Alpha virt. eigenvalues -- 3.37345 3.39744 3.40501 3.42392 3.43103 Alpha virt. eigenvalues -- 3.46911 3.49330 3.50029 3.55279 3.66066 Alpha virt. eigenvalues -- 3.77003 3.81463 3.92173 4.01250 4.02072 Alpha virt. eigenvalues -- 4.03388 4.05879 4.09475 4.10354 4.12588 Alpha virt. eigenvalues -- 4.13032 4.15015 4.16419 4.19693 4.20217 Alpha virt. eigenvalues -- 4.26426 4.29560 4.31796 4.35978 4.39521 Alpha virt. eigenvalues -- 4.40444 4.40934 4.44699 4.51213 4.60351 Alpha virt. eigenvalues -- 4.62155 4.68406 4.75607 4.88153 5.15272 Alpha virt. eigenvalues -- 5.43638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270221 -0.000000 -0.000003 0.025093 -0.000112 0.000000 2 F -0.000000 9.108821 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.148462 0.000010 0.000001 0.000000 4 O 0.025093 0.000000 0.000010 8.203205 0.283582 -0.000041 5 H -0.000112 0.000000 0.000001 0.283582 0.394453 0.000003 6 N 0.000000 0.000000 0.000000 -0.000041 0.000003 6.754686 7 N 0.000000 0.000000 -0.000083 0.000076 0.000002 -0.065483 8 N -0.000029 -0.000000 -0.000293 -0.002457 -0.000144 -0.074462 9 N -0.076474 -0.000000 -0.000007 0.000193 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.447694 12 C -0.000002 -0.000000 -0.000008 0.004153 -0.000310 0.503784 13 C -0.000092 0.000000 -0.003969 -0.062301 0.008082 0.005694 14 C -0.002906 -0.000018 -0.002072 0.192521 -0.024794 -0.000030 15 C 0.000827 0.004241 -0.059895 -0.034149 -0.005135 -0.000075 16 C -0.000058 -0.041771 0.001960 -0.003205 0.004162 -0.000168 17 C -0.000009 0.276050 0.000153 0.000844 -0.000070 -0.000008 18 C 0.000001 -0.043439 0.001717 -0.000004 -0.000028 0.000000 19 C -0.000002 0.004031 -0.038142 -0.000079 0.000010 0.000001 20 C -0.000056 0.000010 0.239391 0.002381 0.000366 0.000008 21 C -0.069751 0.000000 -0.003351 -0.051252 -0.003239 -0.000000 22 C 0.258656 0.000000 0.000810 -0.009104 0.001131 0.000000 23 C 0.301767 0.000000 0.000000 0.000550 -0.000145 0.000000 24 C -0.062190 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002940 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 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 0.000133 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042485 33 H 0.000041 -0.000000 0.000000 0.004684 -0.000170 -0.031850 34 H -0.000077 -0.001041 -0.000016 0.007974 0.001312 0.000000 35 H -0.000000 -0.000045 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004836 -0.000000 0.020134 0.002867 -0.000034 -0.000000 37 H -0.028452 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000019 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 0.000103 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014395 0.002968 -0.000211 -0.000182 43 H 0.001129 -0.000000 0.000149 -0.001471 -0.000280 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.076474 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000083 -0.000293 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000076 -0.002457 0.000193 0.000000 0.000008 0.004153 5 H 0.000002 -0.000144 0.000001 0.000000 0.000000 -0.000310 6 N -0.065483 -0.074462 -0.000000 0.000000 0.447694 0.503784 7 N 6.796737 0.279802 -0.000000 0.000000 0.463972 -0.099287 8 N 0.279802 6.688344 0.000000 0.000000 -0.107817 0.380729 9 N -0.000000 0.000000 6.947581 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.725154 0.000000 0.000000 11 C 0.463972 -0.107817 0.000000 0.000000 4.684171 -0.113591 12 C -0.099287 0.380729 -0.000000 0.000000 -0.113591 4.678572 13 C -0.048399 0.246895 -0.000027 0.000000 0.008281 -0.041459 14 C -0.001271 -0.042824 0.002718 -0.000000 -0.000047 -0.001245 15 C 0.001077 -0.003936 -0.000069 -0.000000 0.000310 0.000208 16 C -0.000557 0.003655 -0.000000 0.000000 0.000129 0.001547 17 C 0.000016 -0.000108 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000039 -0.000190 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003251 -0.001947 -0.000019 0.000000 0.000069 -0.000035 21 C -0.000086 0.004411 -0.043199 0.000000 0.000001 0.000254 22 C -0.000001 0.000010 0.367734 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108817 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.445236 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060094 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005371 -0.000097 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000117 -0.000122 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000005 -0.100875 0.000000 0.000000 29 C -0.000000 0.000000 0.000637 -0.000076 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011865 -0.000095 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.893857 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0.001148 0.005190 -0.041203 0.218552 -0.041544 0.004785 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 -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006000 0.002574 0.000100 0.000000 0.000002 -0.000218 38 H -0.035817 0.366945 -0.033083 0.003643 0.000554 0.004952 39 H 0.002976 -0.030067 0.374257 -0.040395 0.004291 0.000617 40 H 0.003150 0.000551 0.004377 -0.041359 0.375079 -0.030202 41 H -0.040417 0.004936 0.000492 0.003801 -0.036280 0.372266 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 -0.000077 -0.000000 0.004836 2 F 0.000000 -0.000000 -0.000000 -0.001041 -0.000045 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000012 0.020134 4 O 0.000000 0.000000 0.004684 0.007974 -0.000000 0.002867 5 H 0.000000 0.000000 -0.000170 0.001312 -0.000000 -0.000034 6 N 0.000000 -0.042485 -0.031850 0.000000 0.000000 -0.000000 7 N 0.000000 -0.048903 0.003671 -0.000033 -0.000000 -0.000006 8 N 0.000000 0.005535 -0.042739 0.000117 -0.000000 0.000027 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000213 10 N 0.893857 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398423 0.005167 -0.000003 0.000000 -0.000000 12 C 0.000000 0.005905 0.386373 0.000532 -0.000000 -0.000005 13 C 0.000000 -0.000144 0.001546 -0.000620 0.000000 -0.001171 14 C 0.000000 0.000002 -0.000206 -0.010562 0.000011 -0.026442 15 C -0.000000 0.000003 0.000107 -0.046626 0.000604 -0.009412 16 C 0.000000 0.000004 0.000041 0.351881 0.005905 -0.000220 17 C 0.000000 0.000001 -0.000000 -0.019901 -0.043864 0.000009 18 C -0.000000 0.000000 0.000000 0.006783 0.357246 -0.000016 19 C -0.000000 0.000000 0.000000 -0.000156 -0.033919 0.000145 20 C 0.000000 -0.000000 -0.000004 0.004122 0.003097 0.000279 21 C -0.000000 -0.000000 0.000034 0.000533 0.000002 0.341794 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027367 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000448 25 C 0.001148 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005190 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041203 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218552 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041544 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004785 -0.000000 -0.000000 0.000000 -0.000000 -0.000008 31 C 4.713532 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.550546 -0.000139 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000139 0.517591 0.000051 0.000000 -0.000001 34 H -0.000000 0.000000 0.000051 0.588748 -0.000159 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000159 0.600923 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.515895 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000222 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006380 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006529 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000085 42 H 0.000000 -0.000020 -0.000097 -0.000000 -0.000000 0.000629 43 H -0.000000 0.000006 0.001315 -0.000008 -0.000000 0.000076 37 38 39 40 41 42 1 S -0.028452 0.000019 -0.000000 -0.000000 0.000103 -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 0.014395 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002968 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000211 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004678 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027233 9 N 0.004329 -0.000005 0.000001 -0.000003 0.016770 0.000004 10 N 0.000000 -0.000001 0.000564 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000037 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004155 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363454 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027488 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007115 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000035 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 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 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001543 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000041 -0.000720 22 C 0.002308 -0.000002 -0.000000 0.000000 -0.000312 0.000080 23 C 0.355429 0.004886 0.000006 0.000001 0.000559 0.000000 24 C -0.005847 -0.012230 -0.000182 -0.000176 -0.012783 -0.000000 25 C -0.006000 -0.035817 0.002976 0.003150 -0.040417 -0.000000 26 C 0.002574 0.366945 -0.030067 0.000551 0.004936 0.000000 27 C 0.000100 -0.033083 0.374257 0.004377 0.000492 -0.000000 28 C 0.000000 0.003643 -0.040395 -0.041359 0.003801 0.000000 29 C 0.000002 0.000554 0.004291 0.375079 -0.036280 0.000000 30 C -0.000218 0.004952 0.000617 -0.030202 0.372266 0.000000 31 C 0.000000 -0.000222 -0.006380 -0.006529 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 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 0.000001 0.000000 0.000000 -0.000000 0.000085 0.000629 37 H 0.480992 0.002330 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002330 0.579712 -0.005033 0.000015 -0.000140 0.000000 39 H -0.000002 -0.005033 0.562096 -0.000141 0.000015 0.000000 40 H 0.000000 0.000015 -0.000141 0.562481 -0.004927 0.000000 41 H -0.000009 -0.000140 0.000015 -0.004927 0.561129 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526915 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020566 43 1 S 0.001129 2 F -0.000000 3 F 0.000149 4 O -0.001471 5 H -0.000280 6 N 0.000114 7 N 0.002635 8 N -0.035850 9 N -0.000031 10 N 0.000000 11 C -0.000223 12 C -0.001060 13 C 0.377631 14 C -0.037992 15 C 0.005564 16 C 0.000000 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000029 21 C -0.002500 22 C 0.001265 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 0.001315 34 H -0.000008 35 H -0.000000 36 H 0.000076 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020566 43 H 0.548253 Mulliken charges: 1 1 S 0.374310 2 F -0.306839 3 F -0.319338 4 O -0.567069 5 H 0.341570 6 N -0.497201 7 N -0.291737 8 N -0.269524 9 N -0.490058 10 N -0.518868 11 C 0.213445 12 C 0.290780 13 C -0.025879 14 C 0.185127 15 C 0.029090 16 C -0.204395 17 C 0.346729 18 C -0.186214 19 C -0.184637 20 C 0.284527 21 C -0.063550 22 C 0.087133 23 C -0.301982 24 C 0.289913 25 C 0.096812 26 C -0.129055 27 C -0.089508 28 C 0.100371 29 C -0.083583 30 C -0.111908 31 C 0.259014 32 H 0.131265 33 H 0.154584 34 H 0.117183 35 H 0.110210 36 H 0.177237 37 H 0.192554 38 H 0.123474 39 H 0.137376 40 H 0.137136 41 H 0.134953 42 H 0.164729 43 H 0.161821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.374310 2 F -0.306839 3 F -0.319338 4 O -0.225498 6 N -0.497201 7 N -0.291737 8 N -0.269524 9 N -0.490058 10 N -0.518868 11 C 0.344711 12 C 0.445364 13 C 0.300670 14 C 0.185127 15 C 0.029090 16 C -0.087211 17 C 0.346729 18 C -0.076004 19 C -0.184637 20 C 0.284527 21 C 0.113687 22 C 0.087133 23 C -0.109428 24 C 0.289913 25 C 0.096812 26 C -0.005581 27 C 0.047868 28 C 0.100371 29 C 0.053554 30 C 0.023046 31 C 0.259014 APT charges: 1 1 S 0.408566 2 F -0.790465 3 F -0.347079 4 O -0.526439 5 H 0.231857 6 N -0.622656 7 N -0.297031 8 N -0.406266 9 N 0.014132 10 N -0.590078 11 C 0.290284 12 C 0.433971 13 C 0.591024 14 C 0.061655 15 C 0.353763 16 C -0.250569 17 C 0.755932 18 C 0.625788 19 C -0.869316 20 C 0.094119 21 C 0.561071 22 C -0.054149 23 C -0.626513 24 C -0.093737 25 C 0.190508 26 C -0.164954 27 C 0.067464 28 C -0.089137 29 C 0.010580 30 C -0.203423 31 C 0.479209 32 H 0.066801 33 H 0.112124 34 H 0.104041 35 H -0.069898 36 H 0.072070 37 H 0.161086 38 H 0.079807 39 H 0.047991 40 H 0.052599 41 H 0.100901 42 H 0.055343 43 H -0.020974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.408566 2 F -0.790465 3 F -0.347079 4 O -0.294582 6 N -0.622656 7 N -0.297031 8 N -0.406266 9 N 0.014132 10 N -0.590078 11 C 0.357085 12 C 0.546095 13 C 0.625393 14 C 0.061655 15 C 0.353763 16 C -0.146529 17 C 0.755932 18 C 0.555890 19 C -0.869316 20 C 0.094119 21 C 0.633141 22 C -0.054149 23 C -0.465427 24 C -0.093737 25 C 0.190508 26 C -0.085148 27 C 0.115455 28 C -0.089137 29 C 0.063179 30 C -0.102522 31 C 0.479209 Electronic spatial extent (au): = 102069.1409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1763 Y= -9.3361 Z= 6.7907 Tot= 11.5459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.1482 YY= -317.0412 ZZ= -175.0379 XY= -9.4499 XZ= 37.5639 YZ= -32.2412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.2609 YY= -91.6321 ZZ= 50.3712 XY= -9.4499 XZ= 37.5639 YZ= -32.2412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.0947 YYY= -5684.4258 ZZZ= -5080.3166 XYY= -540.8828 XXY= -1403.4992 XXZ= -1154.6860 XZZ= 62.8205 YZZ= -2244.2081 YYZ= -2007.8800 XYZ= 192.5714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.1870 YYYY= -81513.1091 ZZZZ= -109758.1521 XXXY= -8379.8773 XXXZ= -5469.6952 YYYX= -10361.3918 YYYZ= -37744.4223 ZZZX= -1004.8726 ZZZY= -50933.2042 XXYY= -12439.5895 XXZZ= -12437.2992 YYZZ= -35157.4142 XXYZ= -9020.2856 YYXZ= -977.5838 ZZXY= 13.5696 N-N= 2.787526773996D+03 E-N=-9.680864521660D+03 KE= 1.741317795938D+03 Exact polarizability: 219.295 -59.917 491.385 11.862-256.1921086.122 Approx polarizability: 335.556-274.0321477.781 314.636********2604.566 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 --- -3.6401 0.0014 0.0016 0.0018 0.5932 4.7791 Low frequencies --- 14.1102 17.0805 28.5206 Diagonal vibrational polarizability: 273.7512487 183.3139625 287.8199137 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 -- 13.8332 16.9434 28.4963 Red. masses -- 5.7060 5.2959 7.9540 Frc consts -- 0.0006 0.0009 0.0038 IR Inten -- 0.8208 0.3180 2.9256 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 -0.15 -0.07 -0.00 2 9 0.10 0.01 -0.15 0.09 -0.06 -0.11 -0.01 -0.04 0.06 3 9 -0.07 0.01 0.00 -0.10 0.01 0.01 0.07 -0.08 0.02 4 8 -0.07 0.01 -0.00 -0.02 0.01 0.00 0.05 -0.08 -0.00 5 1 -0.07 0.02 -0.02 -0.02 -0.01 -0.02 0.05 -0.08 -0.03 6 7 0.05 -0.02 0.09 0.06 0.04 0.06 -0.02 0.25 -0.15 7 7 0.03 -0.02 0.06 0.01 0.04 0.05 0.11 0.16 0.10 8 7 -0.01 -0.01 0.06 -0.00 0.04 0.05 0.03 0.06 -0.02 9 7 -0.07 0.01 -0.00 -0.06 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.14 -0.03 0.07 0.16 0.00 0.05 0.15 0.14 -0.02 11 6 0.06 -0.03 0.08 0.05 0.04 0.06 0.07 0.27 0.01 12 6 -0.00 -0.01 0.08 0.03 0.04 0.05 -0.04 0.11 -0.17 13 6 -0.06 0.00 0.05 -0.04 0.03 0.04 0.04 -0.07 0.02 14 6 -0.07 0.01 -0.00 -0.05 0.01 0.00 0.05 -0.08 0.01 15 6 -0.03 0.01 -0.04 -0.03 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.08 0.02 -0.03 -0.06 0.02 -0.06 0.04 17 6 0.06 0.01 -0.11 0.04 -0.05 -0.08 0.01 -0.05 0.05 18 6 0.06 0.01 -0.12 0.01 -0.05 -0.09 0.01 -0.05 0.06 19 6 0.02 0.01 -0.08 -0.04 -0.03 -0.06 0.03 -0.06 0.05 20 6 -0.03 0.01 -0.04 -0.06 -0.01 -0.03 0.05 -0.07 0.03 21 6 -0.10 0.02 -0.01 -0.07 0.01 -0.01 0.04 -0.09 0.01 22 6 -0.09 0.01 -0.01 -0.06 0.00 -0.00 -0.03 -0.08 -0.00 23 6 -0.04 0.01 -0.00 -0.03 -0.00 -0.00 -0.18 -0.05 -0.01 24 6 -0.04 0.01 0.00 -0.04 -0.01 -0.00 -0.09 -0.04 -0.01 25 6 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.07 -0.01 -0.02 26 6 0.21 0.01 0.06 -0.21 -0.02 -0.04 -0.00 0.02 0.02 27 6 0.24 -0.00 0.07 -0.16 -0.02 -0.03 0.05 0.06 0.02 28 6 0.07 -0.02 0.04 0.06 -0.00 0.03 0.03 0.06 -0.02 29 6 -0.14 -0.02 -0.00 0.24 0.01 0.07 -0.04 0.03 -0.06 30 6 -0.18 -0.02 -0.02 0.20 0.01 0.06 -0.09 -0.00 -0.06 31 6 0.11 -0.03 0.05 0.11 0.00 0.04 0.09 0.10 -0.02 32 1 0.10 -0.03 0.08 0.08 0.05 0.07 0.11 0.37 0.07 33 1 -0.03 -0.01 0.08 0.02 0.04 0.05 -0.11 0.05 -0.28 34 1 0.02 0.01 -0.07 0.05 -0.03 -0.06 0.01 -0.06 0.03 35 1 0.10 0.01 -0.16 0.03 -0.06 -0.12 -0.00 -0.05 0.08 36 1 -0.11 0.02 -0.01 -0.10 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 -0.26 -0.04 -0.01 38 1 0.36 0.02 0.08 -0.40 -0.04 -0.08 0.02 0.02 0.05 39 1 0.41 0.00 0.10 -0.31 -0.03 -0.06 0.10 0.08 0.05 40 1 -0.28 -0.04 -0.03 0.42 0.03 0.12 -0.06 0.03 -0.09 41 1 -0.34 -0.02 -0.05 0.34 0.02 0.10 -0.14 -0.03 -0.09 42 1 -0.06 0.00 0.05 -0.06 0.04 0.04 0.05 -0.09 0.11 43 1 -0.08 0.01 0.07 -0.05 0.04 0.05 0.04 -0.14 -0.04 4 5 6 A A A Frequencies -- 32.3717 42.7927 44.4085 Red. masses -- 8.3873 6.6634 9.9319 Frc consts -- 0.0052 0.0072 0.0115 IR Inten -- 0.7140 1.1066 2.5481 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.02 -0.08 0.10 0.00 0.02 0.09 -0.13 0.02 2 9 -0.18 -0.01 0.17 -0.21 0.05 0.07 0.03 0.17 -0.10 3 9 0.02 0.03 -0.06 0.06 -0.04 -0.12 -0.14 -0.02 0.20 4 8 0.08 0.03 -0.03 -0.11 -0.02 -0.02 -0.06 -0.04 -0.09 5 1 0.09 0.01 -0.07 -0.11 -0.01 0.03 -0.06 -0.04 -0.05 6 7 0.29 -0.09 0.14 0.07 0.04 0.03 0.17 -0.00 0.06 7 7 0.01 -0.05 -0.05 0.25 0.02 0.14 -0.06 -0.01 0.01 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.00 -0.01 0.02 9 7 -0.03 0.02 -0.04 -0.06 -0.00 -0.02 -0.03 -0.13 -0.02 10 7 0.16 -0.03 0.02 -0.05 -0.01 -0.01 -0.00 0.28 -0.16 11 6 0.13 -0.11 0.02 0.29 0.05 0.12 0.04 -0.01 0.04 12 6 0.27 -0.02 0.14 -0.11 -0.01 -0.02 0.13 -0.01 0.06 13 6 0.05 0.08 -0.01 -0.07 -0.05 0.04 -0.06 -0.02 0.01 14 6 0.05 0.03 -0.02 -0.09 -0.02 -0.03 -0.06 -0.05 -0.03 15 6 0.01 0.02 -0.00 -0.05 -0.01 -0.05 -0.05 0.01 0.01 16 6 -0.04 0.01 0.05 -0.13 0.01 0.00 -0.01 0.06 -0.07 17 6 -0.12 -0.00 0.11 -0.12 0.03 0.01 -0.02 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.03 0.03 -0.04 -0.08 0.12 0.12 19 6 -0.10 0.01 0.06 0.05 0.00 -0.10 -0.12 0.07 0.19 20 6 -0.02 0.02 -0.00 0.02 -0.01 -0.09 -0.10 0.02 0.13 21 6 0.03 0.03 -0.03 -0.11 -0.00 -0.04 -0.07 -0.11 -0.01 22 6 -0.03 0.02 -0.05 -0.04 -0.00 -0.02 -0.02 -0.14 -0.01 23 6 -0.15 0.01 -0.09 0.14 0.00 0.03 0.12 -0.12 0.03 24 6 -0.09 0.01 -0.06 0.04 -0.00 0.01 0.04 -0.12 0.00 25 6 -0.06 0.00 -0.06 0.04 -0.00 0.00 0.04 -0.07 -0.02 26 6 -0.03 -0.01 -0.06 0.01 -0.00 -0.00 0.02 -0.01 0.03 27 6 0.02 -0.02 -0.04 -0.00 -0.01 -0.00 0.02 0.07 0.00 28 6 0.03 -0.02 -0.02 0.00 -0.00 -0.00 0.02 0.08 -0.08 29 6 -0.01 -0.01 -0.03 0.03 -0.00 0.00 0.03 0.02 -0.13 30 6 -0.06 -0.00 -0.04 0.04 -0.00 0.01 0.04 -0.06 -0.10 31 6 0.10 -0.02 -0.00 -0.03 -0.01 -0.01 0.01 0.17 -0.12 32 1 0.10 -0.17 -0.02 0.48 0.09 0.19 0.03 -0.01 0.03 33 1 0.37 0.02 0.22 -0.31 -0.03 -0.10 0.20 -0.01 0.07 34 1 -0.03 0.01 0.05 -0.20 0.01 0.04 0.04 0.06 -0.16 35 1 -0.22 -0.01 0.18 -0.02 0.05 -0.04 -0.09 0.15 0.15 36 1 0.06 0.03 -0.02 -0.16 0.00 -0.06 -0.13 -0.11 0.02 37 1 -0.21 0.01 -0.11 0.25 0.00 0.05 0.20 -0.12 0.06 38 1 -0.03 -0.00 -0.07 0.00 -0.00 -0.00 0.02 -0.02 0.09 39 1 0.05 -0.02 -0.04 -0.02 -0.01 -0.01 0.00 0.12 0.04 40 1 -0.00 -0.01 -0.01 0.03 -0.00 0.00 0.03 0.03 -0.20 41 1 -0.09 0.01 -0.04 0.06 0.00 0.01 0.04 -0.11 -0.14 42 1 0.00 0.09 -0.06 -0.05 -0.06 0.07 -0.08 -0.02 0.03 43 1 0.05 0.14 0.04 -0.12 -0.08 0.05 -0.06 -0.01 0.02 7 8 9 A A A Frequencies -- 58.1060 62.4948 86.3604 Red. masses -- 7.3364 8.4144 8.1774 Frc consts -- 0.0146 0.0194 0.0359 IR Inten -- 0.0419 0.9822 0.3330 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 0.02 -0.05 0.18 0.02 0.02 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.07 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.15 0.05 0.09 -0.06 0.05 0.06 -0.01 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 0.01 0.03 -0.06 0.07 0.03 0.04 0.09 0.06 -0.02 6 7 -0.04 -0.06 -0.03 -0.18 -0.10 -0.03 -0.21 -0.05 0.12 7 7 0.26 -0.04 0.00 0.21 -0.05 -0.01 0.06 0.02 0.05 8 7 0.00 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.15 0.03 0.02 -0.10 0.00 -0.04 0.01 -0.09 0.04 10 7 -0.19 -0.05 -0.04 0.31 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.06 0.01 0.09 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.16 -0.04 -0.06 -0.22 -0.05 -0.03 -0.15 0.05 0.15 13 6 0.01 0.01 -0.05 0.05 0.05 -0.03 0.02 0.17 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 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.00 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.13 -0.02 0.09 -0.06 -0.00 0.09 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 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.02 0.00 0.04 0.03 0.01 -0.01 0.05 0.05 22 6 0.06 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 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 0.11 0.02 0.01 -0.17 -0.01 -0.06 0.04 -0.10 0.03 27 6 0.07 0.01 0.00 -0.11 -0.01 -0.04 0.04 -0.05 0.02 28 6 0.03 0.00 0.00 -0.07 -0.01 -0.03 0.04 -0.04 -0.05 29 6 0.08 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.11 0.03 0.03 -0.20 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.12 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.19 -0.13 -0.01 -0.08 -0.12 0.03 33 1 -0.37 -0.04 -0.09 -0.41 -0.03 -0.04 -0.22 0.08 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.02 -0.04 0.02 0.15 35 1 -0.18 -0.05 0.12 -0.11 -0.02 0.12 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 -0.05 -0.14 -0.12 38 1 0.13 0.02 0.00 -0.18 -0.02 -0.06 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 0.06 0.01 0.03 -0.13 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.13 0.04 0.04 -0.22 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.09 -0.03 0.19 0.01 43 1 0.03 0.05 -0.03 0.07 0.10 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 105.0234 129.0677 139.4075 Red. masses -- 6.7050 7.8436 9.5691 Frc consts -- 0.0436 0.0770 0.1096 IR Inten -- 3.1137 1.5886 0.9490 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 -0.07 -0.14 0.01 0.07 3 9 -0.11 0.04 0.08 0.10 0.04 -0.18 -0.18 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.10 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.03 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.00 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.26 0.06 11 6 0.18 -0.03 -0.10 -0.02 0.06 0.06 -0.11 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 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.01 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.02 0.08 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 -0.15 -0.01 0.07 0.08 -0.00 -0.10 19 6 0.12 0.01 -0.15 -0.13 0.00 0.04 0.06 -0.01 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.12 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.03 -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 -0.09 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 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.10 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 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.08 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 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.15 0.01 -0.16 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 0.00 37 1 -0.16 -0.04 0.00 -0.05 -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 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.13 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.07 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.01 -0.05 0.16 43 1 0.03 0.12 -0.16 -0.11 -0.28 0.02 -0.07 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9812 164.5502 174.3952 Red. masses -- 8.5176 8.9438 9.4468 Frc consts -- 0.1190 0.1427 0.1693 IR Inten -- 9.0505 12.4894 1.9171 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.18 -0.18 0.13 -0.03 -0.11 -0.06 0.11 3 9 -0.17 0.06 0.24 -0.10 -0.18 0.15 -0.13 0.27 -0.06 4 8 -0.16 0.02 0.11 0.16 -0.07 -0.04 -0.04 0.03 -0.21 5 1 -0.18 0.12 0.11 0.18 -0.15 -0.16 -0.07 0.09 -0.03 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 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.08 0.02 9 7 -0.15 0.08 -0.05 0.04 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.07 0.07 -0.13 0.04 0.32 -0.05 -0.07 0.06 0.08 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 -0.10 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 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.12 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.16 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.08 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.03 -0.08 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.10 -0.02 22 6 -0.06 0.11 -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 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.02 -0.03 0.01 0.08 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.11 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.12 29 6 0.08 -0.04 -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 0.02 0.11 32 1 0.00 0.14 0.06 -0.11 -0.04 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.04 0.04 0.06 0.16 -0.09 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.03 -0.06 -0.00 -0.14 0.01 -0.10 0.01 37 1 0.08 0.03 -0.11 -0.00 0.10 -0.01 -0.07 -0.02 0.10 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.08 -0.05 0.01 0.08 39 1 0.12 -0.07 -0.05 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.10 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.07 -0.01 0.18 -0.13 0.08 43 1 -0.06 -0.31 -0.03 0.05 0.11 0.04 0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 190.9761 221.4158 238.9958 Red. masses -- 7.4390 7.2947 6.9934 Frc consts -- 0.1599 0.2107 0.2354 IR Inten -- 1.9509 8.9576 4.0662 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 -0.00 0.06 -0.10 2 9 0.04 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.09 -0.04 -0.06 -0.01 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 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 0.02 -0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.05 -0.01 0.05 0.26 -0.09 0.05 9 7 -0.16 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.02 0.02 0.10 -0.06 0.01 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 0.19 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 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 -0.12 -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 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.03 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 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 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.03 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.02 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.06 -0.02 -0.05 -0.05 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 0.11 0.01 0.02 -0.22 0.05 0.26 -0.35 0.01 0.23 35 1 -0.01 -0.03 0.06 0.10 0.00 -0.11 0.13 0.01 -0.19 36 1 -0.11 -0.01 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.15 0.16 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.17 39 1 -0.20 -0.01 -0.04 0.05 -0.21 -0.21 -0.04 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 -0.01 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.01 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.05 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.8816 283.2852 291.4917 Red. masses -- 10.9905 6.0997 6.7955 Frc consts -- 0.4822 0.2884 0.3402 IR Inten -- 3.2474 3.2754 3.4059 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.06 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.01 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.01 -0.04 0.13 -0.05 4 8 0.18 0.02 0.43 -0.14 0.03 0.09 0.33 -0.09 -0.06 5 1 0.20 -0.04 0.20 -0.16 0.16 -0.03 0.38 -0.33 -0.20 6 7 0.03 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.09 0.03 -0.07 -0.16 -0.07 0.13 8 7 0.04 -0.10 -0.01 0.12 0.07 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.09 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.03 14 6 0.09 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.02 0.02 0.02 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 -0.00 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -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 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 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 0.12 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 0.01 -0.03 -0.05 -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 -0.08 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 0.11 0.01 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 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.11 0.01 0.05 32 1 -0.04 0.09 0.00 -0.07 -0.07 -0.10 0.12 0.14 0.19 33 1 0.10 -0.12 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.00 0.07 0.17 0.18 0.00 0.10 -0.04 -0.03 -0.09 37 1 -0.05 0.03 0.18 0.49 0.03 0.19 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.20 -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 0.13 -0.03 -0.07 -0.28 -0.01 -0.08 -0.18 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.00 0.02 0.03 0.02 -0.02 -0.10 43 1 0.10 -0.01 0.02 0.02 0.01 -0.02 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8482 342.8011 356.1934 Red. masses -- 10.5397 7.9295 4.6724 Frc consts -- 0.6039 0.5490 0.3493 IR Inten -- 4.4138 18.3306 12.5546 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -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 0.15 -0.06 -0.06 0.02 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.30 -0.10 0.01 -0.12 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.26 0.02 -0.01 0.11 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.17 0.07 -0.03 0.18 -0.05 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.00 0.05 8 7 -0.04 -0.00 0.01 -0.01 0.15 -0.02 -0.10 -0.01 0.01 9 7 0.01 -0.13 -0.19 -0.07 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 0.00 0.01 -0.04 0.12 0.10 -0.07 -0.00 0.04 13 6 0.02 0.00 0.01 -0.03 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.02 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.00 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 -0.00 -0.02 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.00 -0.02 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.10 0.04 0.00 0.18 -0.12 -0.01 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.01 0.01 23 6 0.07 -0.07 -0.13 0.04 0.03 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.01 -0.02 0.00 0.00 26 6 0.03 0.16 -0.09 0.01 -0.02 0.03 0.03 0.00 0.01 27 6 0.01 0.03 -0.03 0.00 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 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.06 0.07 0.02 0.09 33 1 -0.02 -0.00 0.01 -0.07 0.18 0.21 -0.11 0.00 0.03 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.03 -0.04 0.07 -0.05 0.02 0.03 -0.04 -0.09 36 1 0.12 0.02 0.16 0.43 -0.10 -0.12 0.67 -0.01 0.21 37 1 0.11 -0.05 -0.09 0.11 0.01 -0.04 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 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.19 -0.07 0.19 0.18 -0.05 0.06 43 1 0.03 -0.01 -0.00 0.09 -0.10 -0.09 0.03 -0.12 -0.04 25 26 27 A A A Frequencies -- 372.9439 392.4166 399.8164 Red. masses -- 7.8073 3.1454 3.0117 Frc consts -- 0.6398 0.2854 0.2837 IR Inten -- 2.2785 19.3858 1.7163 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 -0.01 2 9 0.07 -0.01 -0.19 -0.06 0.10 -0.06 0.05 -0.11 0.05 3 9 -0.08 0.04 0.19 0.03 0.07 0.00 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.06 0.04 -0.10 0.11 0.21 -0.01 -0.11 -0.15 6 7 0.01 -0.00 0.02 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.04 0.01 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 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 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.03 -0.04 -0.01 13 6 0.04 -0.02 0.02 -0.06 0.16 -0.05 -0.09 0.12 -0.06 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.03 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.11 0.01 0.07 0.06 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.24 -0.04 0.12 0.04 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.26 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.26 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.28 0.00 -0.20 0.03 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.13 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 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 0.01 -0.01 0.00 -0.04 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 0.03 0.00 0.02 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 0.00 -0.01 -0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.01 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.02 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.10 0.00 0.12 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.44 -0.00 -0.14 0.11 -0.06 0.17 0.02 36 1 0.06 0.00 0.02 -0.01 0.02 0.03 0.31 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.06 0.01 0.03 40 1 0.01 -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 0.10 -0.05 0.07 -0.31 0.27 -0.41 -0.41 0.23 -0.36 43 1 0.02 -0.10 -0.04 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 407.7704 445.0424 449.1889 Red. masses -- 2.9475 7.8267 7.4581 Frc consts -- 0.2888 0.9133 0.8866 IR Inten -- 0.0139 125.9287 122.1112 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 0.07 -0.09 0.00 -0.05 0.05 2 9 -0.00 0.01 -0.00 -0.13 -0.14 -0.11 -0.15 -0.15 -0.13 3 9 -0.00 0.00 -0.00 0.15 0.08 0.10 0.19 0.09 0.15 4 8 0.00 0.01 -0.00 0.08 -0.02 -0.03 0.02 0.03 0.07 5 1 0.00 0.00 0.01 0.11 -0.16 -0.08 0.01 -0.00 0.49 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.01 0.02 7 7 0.00 0.00 -0.00 0.04 0.00 -0.04 -0.02 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.18 -0.00 0.08 -0.15 10 7 0.00 0.00 -0.00 0.04 0.03 -0.06 -0.06 -0.01 0.05 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.01 0.02 12 6 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.01 -0.01 -0.01 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.08 0.02 0.02 -0.03 15 6 0.00 0.00 0.00 -0.08 0.05 0.07 -0.01 0.08 -0.03 16 6 0.00 -0.01 0.00 0.01 0.11 -0.11 -0.08 0.10 -0.04 17 6 0.00 -0.01 0.00 -0.09 -0.01 -0.17 -0.09 -0.05 -0.18 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.04 0.03 -0.02 -0.08 19 6 -0.00 -0.00 0.00 0.04 -0.14 0.02 -0.06 -0.12 0.13 20 6 -0.00 0.00 0.00 0.04 0.06 0.16 0.07 0.09 0.17 21 6 -0.02 0.00 -0.00 -0.04 -0.01 0.12 0.05 0.03 -0.08 22 6 0.01 0.00 0.00 -0.01 0.01 0.14 -0.01 -0.00 -0.11 23 6 -0.01 -0.00 -0.00 0.05 -0.16 0.01 -0.06 0.12 -0.00 24 6 -0.00 -0.00 0.00 -0.04 -0.16 0.10 0.05 0.11 -0.08 25 6 0.01 0.00 0.00 -0.07 0.13 -0.02 0.11 -0.09 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.08 0.04 27 6 0.20 0.01 0.05 0.05 0.01 -0.05 -0.07 -0.01 0.02 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.03 0.02 0.03 29 6 -0.20 -0.01 -0.05 0.02 0.09 0.06 -0.05 -0.07 -0.05 30 6 0.21 0.02 0.05 -0.02 0.18 0.01 0.01 -0.13 -0.01 31 6 -0.00 -0.00 -0.00 -0.06 -0.14 -0.02 0.10 0.11 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.01 0.03 33 1 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.03 0.00 0.02 34 1 0.00 -0.01 0.01 0.09 0.11 -0.09 -0.05 0.09 0.12 35 1 0.00 -0.01 -0.00 -0.01 0.19 0.06 0.14 0.15 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.01 0.10 0.08 0.02 -0.03 37 1 0.02 -0.01 0.00 0.11 -0.27 -0.12 -0.13 0.20 0.09 38 1 -0.46 -0.03 -0.11 0.08 0.14 -0.18 -0.09 -0.10 0.11 39 1 0.42 0.03 0.10 0.11 -0.03 -0.08 -0.16 0.01 0.02 40 1 -0.45 -0.03 -0.11 0.05 0.07 0.19 -0.12 -0.06 -0.16 41 1 0.42 0.04 0.10 0.01 0.22 0.05 -0.04 -0.16 -0.04 42 1 0.02 -0.01 0.02 0.07 -0.09 0.14 0.05 -0.02 0.01 43 1 -0.01 -0.03 -0.01 -0.10 -0.17 -0.02 -0.03 -0.04 -0.02 31 32 33 A A A Frequencies -- 459.6182 482.3073 492.2383 Red. masses -- 5.5268 4.8279 1.1904 Frc consts -- 0.6879 0.6617 0.1699 IR Inten -- 0.5891 16.0419 23.7871 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 -0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.02 -0.02 0.12 -0.09 0.10 0.36 0.00 -0.11 0.97 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 9 7 -0.10 -0.04 0.04 -0.02 -0.05 0.06 0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.01 -0.03 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.05 0.05 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.05 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.23 -0.05 -0.19 -0.02 0.01 0.01 16 6 0.04 0.02 -0.03 -0.15 0.02 0.10 0.02 0.01 -0.01 17 6 0.01 0.03 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.03 0.01 0.08 0.03 -0.11 -0.03 0.02 0.00 19 6 0.04 0.01 -0.06 -0.21 -0.04 0.22 0.01 0.01 -0.03 20 6 -0.03 -0.02 -0.02 0.18 -0.06 -0.14 -0.02 0.01 -0.01 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.00 -0.07 0.01 0.02 -0.01 0.00 24 6 0.07 -0.05 0.06 -0.01 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.29 0.07 0.07 0.01 0.04 0.01 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.09 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.19 0.02 -0.03 -0.01 0.03 0.01 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.30 -0.03 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.01 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.01 34 1 0.04 0.02 -0.07 -0.43 0.02 0.28 0.00 0.01 0.09 35 1 -0.10 0.03 0.06 0.22 0.06 -0.23 -0.10 0.00 0.06 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.22 -0.10 -0.12 0.01 -0.11 -0.04 0.04 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.00 -0.02 40 1 -0.44 -0.01 -0.05 -0.03 0.02 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.06 -0.02 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.08 0.10 -0.14 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.17 0.21 0.04 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 535.8483 540.3594 554.5158 Red. masses -- 6.4337 7.3775 6.3083 Frc consts -- 1.0884 1.2692 1.1428 IR Inten -- 527.6381 73.1700 9.8236 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.15 0.12 -0.07 -0.03 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.03 0.02 -0.00 0.03 3 9 0.09 -0.05 0.10 0.05 -0.03 0.05 -0.01 0.04 -0.00 4 8 0.05 -0.10 0.07 0.01 -0.05 0.03 0.07 0.03 -0.02 5 1 0.08 -0.25 0.06 0.04 -0.10 -0.38 0.11 -0.18 -0.06 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.00 -0.06 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.13 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.05 -0.05 15 6 0.00 0.17 -0.09 0.01 0.09 -0.05 -0.05 -0.03 -0.03 16 6 0.04 -0.06 0.09 0.02 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.02 -0.08 0.02 0.04 -0.00 -0.00 18 6 0.04 -0.15 0.02 0.02 -0.09 0.00 0.04 -0.00 0.05 19 6 -0.14 0.29 -0.05 -0.09 0.15 -0.02 0.00 0.00 0.07 20 6 -0.01 0.23 -0.12 0.00 0.12 -0.07 0.08 -0.03 -0.04 21 6 0.05 -0.08 -0.02 0.02 -0.05 0.00 0.01 0.08 0.01 22 6 -0.03 -0.03 -0.01 -0.04 -0.01 0.02 0.38 0.04 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.13 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.05 25 6 -0.02 0.04 0.11 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.02 -0.01 0.11 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.10 0.04 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.02 -0.04 -0.02 0.04 0.06 -0.14 -0.01 -0.03 29 6 -0.02 0.07 0.06 0.03 -0.10 -0.11 -0.08 -0.02 -0.02 30 6 -0.02 0.07 0.08 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.12 -0.05 -0.02 0.24 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.04 0.13 -0.09 -0.05 0.02 35 1 -0.01 -0.40 -0.11 0.00 -0.22 -0.08 0.03 0.00 0.06 36 1 0.24 -0.08 -0.00 0.15 -0.05 0.02 -0.21 0.09 -0.04 37 1 0.06 0.01 -0.04 0.01 -0.16 -0.00 0.26 0.01 0.08 38 1 -0.02 -0.00 0.07 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.05 0.15 0.07 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.15 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.03 -0.06 -0.11 0.28 0.02 0.07 42 1 -0.14 -0.03 0.01 -0.07 -0.00 -0.00 -0.02 -0.09 0.11 43 1 -0.13 -0.03 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.4112 567.4057 578.8785 Red. masses -- 3.7474 7.1267 3.6611 Frc consts -- 0.7034 1.3518 0.7228 IR Inten -- 31.1459 2.1006 56.7815 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.01 0.01 -0.01 -0.03 0.01 0.00 3 9 -0.04 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.13 -0.23 -0.02 0.02 0.00 -0.05 0.10 -0.08 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -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 0.03 0.02 0.01 0.01 -0.04 0.02 0.11 0.01 0.01 10 7 0.03 -0.00 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.02 0.09 0.02 0.02 14 6 -0.10 0.05 0.00 0.02 -0.01 0.03 0.07 -0.02 0.04 15 6 -0.08 -0.03 0.03 0.02 0.02 0.01 -0.01 0.02 0.06 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.03 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.13 -0.00 -0.12 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.02 -0.05 -0.00 -0.00 19 6 -0.02 -0.03 0.07 -0.02 -0.00 -0.02 -0.01 -0.02 -0.03 20 6 0.15 -0.05 -0.11 -0.01 0.01 -0.01 0.01 0.01 -0.02 21 6 0.06 0.06 0.06 -0.02 -0.04 0.02 -0.03 -0.05 -0.01 22 6 -0.12 0.03 -0.02 -0.01 -0.04 0.02 -0.14 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.00 -0.04 0.02 0.01 0.02 0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.00 25 6 0.04 0.01 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.06 0.03 -0.01 0.02 27 6 0.02 -0.01 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.20 -0.00 -0.05 29 6 0.02 -0.02 0.00 0.00 -0.24 0.05 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.09 0.04 -0.03 0.04 0.53 -0.17 0.21 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.01 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.36 -0.02 0.18 0.03 0.02 0.02 -0.16 0.04 0.14 35 1 -0.30 0.01 0.37 -0.01 -0.02 -0.04 -0.27 -0.02 0.20 36 1 0.32 0.05 0.13 -0.06 -0.04 0.03 0.06 -0.05 0.02 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.06 0.03 -0.01 38 1 -0.12 -0.01 -0.05 0.10 0.14 -0.24 0.39 0.02 0.12 39 1 -0.05 -0.04 -0.03 0.07 -0.37 -0.04 0.33 0.06 0.09 40 1 -0.05 -0.03 -0.01 -0.00 -0.27 0.23 0.31 0.04 0.06 41 1 -0.12 -0.00 -0.03 0.02 0.26 0.08 0.39 0.00 0.09 42 1 0.00 -0.08 0.10 -0.01 0.02 -0.02 0.03 0.04 -0.04 43 1 -0.26 -0.16 -0.02 0.07 0.05 0.01 0.16 0.08 0.02 40 41 42 A A A Frequencies -- 589.2815 598.3470 631.2308 Red. masses -- 3.9149 8.0131 8.7738 Frc consts -- 0.8010 1.6903 2.0598 IR Inten -- 78.3033 38.0028 727.4365 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.05 -0.01 -0.02 0.14 0.09 0.01 -0.18 -0.04 2 9 -0.04 0.01 0.00 -0.01 -0.11 -0.00 -0.10 -0.15 -0.10 3 9 0.01 -0.03 0.02 -0.04 0.08 -0.06 -0.04 0.03 -0.05 4 8 -0.06 -0.03 0.02 -0.01 0.05 0.07 -0.04 -0.08 -0.06 5 1 -0.09 0.15 -0.21 -0.02 0.11 0.11 -0.08 0.05 0.09 6 7 0.02 0.01 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.04 -0.00 0.00 -0.06 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.07 0.01 0.02 9 7 -0.09 -0.02 -0.06 0.04 -0.20 -0.07 -0.06 0.16 0.18 10 7 0.03 0.00 -0.01 0.01 -0.02 -0.07 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 -0.00 0.02 0.05 0.03 -0.00 -0.01 12 6 -0.04 -0.00 -0.00 -0.05 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.02 0.01 0.05 -0.01 -0.10 0.16 0.02 0.09 14 6 0.10 -0.03 0.02 0.05 0.05 -0.21 0.08 -0.07 0.07 15 6 -0.02 0.03 0.09 -0.08 -0.08 -0.11 -0.01 -0.05 -0.04 16 6 -0.04 0.06 0.08 -0.12 -0.13 -0.08 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.16 0.04 -0.01 -0.08 0.01 -0.05 -0.09 18 6 -0.08 -0.02 0.00 0.13 0.05 0.20 0.13 0.05 0.19 19 6 -0.02 -0.01 -0.06 0.18 0.17 0.07 0.12 0.37 0.06 20 6 -0.01 0.04 -0.02 -0.08 -0.03 0.10 -0.07 0.03 0.00 21 6 -0.06 -0.07 -0.04 0.08 0.04 -0.20 -0.05 0.07 0.08 22 6 0.24 -0.07 0.05 -0.01 -0.03 -0.17 -0.00 0.21 0.17 23 6 0.02 0.01 0.02 -0.02 -0.15 0.07 0.02 0.02 -0.08 24 6 -0.04 -0.00 -0.01 -0.00 -0.12 0.02 -0.01 0.03 0.04 25 6 0.08 0.00 0.03 -0.02 0.04 0.03 0.01 -0.00 -0.02 26 6 -0.00 -0.00 0.02 -0.02 0.05 0.07 0.02 -0.03 -0.09 27 6 -0.01 0.00 0.01 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.10 0.01 0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.00 29 6 -0.01 0.01 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.02 30 6 -0.01 -0.00 0.01 -0.01 0.06 0.01 0.01 -0.00 -0.02 31 6 -0.08 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.02 0.02 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.09 -0.00 -0.01 -0.12 0.01 0.04 -0.23 -0.01 -0.08 34 1 -0.20 0.05 0.20 -0.20 -0.13 -0.06 -0.15 -0.10 0.03 35 1 -0.36 -0.06 0.26 0.03 0.12 0.35 0.09 0.05 0.23 36 1 -0.41 -0.07 -0.11 0.20 0.04 -0.13 -0.06 0.10 -0.14 37 1 0.05 -0.01 -0.00 0.03 -0.25 -0.05 -0.02 0.09 0.00 38 1 -0.18 -0.02 -0.02 0.00 0.06 0.04 0.03 -0.02 -0.10 39 1 -0.20 0.00 -0.02 -0.01 0.00 0.10 0.03 -0.05 -0.12 40 1 -0.17 -0.00 -0.04 -0.01 0.00 0.11 0.00 -0.01 -0.05 41 1 -0.17 -0.02 -0.04 0.01 0.07 0.02 -0.00 0.00 -0.02 42 1 0.03 0.06 -0.07 0.13 -0.04 -0.04 -0.01 0.08 -0.04 43 1 0.22 0.12 0.02 -0.07 -0.09 -0.07 0.32 0.18 0.09 43 44 45 A A A Frequencies -- 648.9439 659.2182 660.5265 Red. masses -- 6.5249 4.2123 7.0399 Frc consts -- 1.6190 1.0785 1.8097 IR Inten -- 322.4751 48.9006 56.4087 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.12 0.05 0.00 0.01 0.00 -0.01 -0.03 0.03 2 9 0.04 0.08 0.05 0.03 0.03 0.03 0.02 0.03 0.02 3 9 0.06 -0.02 0.06 0.01 0.01 0.02 0.03 -0.00 0.02 4 8 -0.01 -0.09 -0.01 0.02 0.01 0.01 -0.00 -0.03 0.00 5 1 -0.00 -0.07 -0.30 0.04 -0.10 0.03 -0.01 0.00 -0.12 6 7 0.01 0.01 0.04 0.15 -0.01 -0.00 -0.04 0.01 0.02 7 7 -0.04 0.01 0.01 -0.19 -0.02 -0.08 0.04 0.01 0.03 8 7 0.05 0.00 -0.00 0.30 0.02 0.10 -0.06 -0.00 -0.03 9 7 -0.04 0.02 0.07 0.04 -0.02 -0.00 -0.02 -0.05 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.05 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.04 0.00 0.02 -0.21 -0.00 -0.08 0.04 0.00 0.04 13 6 -0.01 -0.03 -0.08 -0.04 0.02 0.07 -0.00 -0.02 -0.07 14 6 0.03 -0.05 -0.10 -0.07 0.02 -0.03 0.03 -0.02 -0.06 15 6 0.06 0.03 -0.03 -0.04 0.01 0.00 0.05 0.01 -0.04 16 6 -0.01 0.05 0.07 0.01 -0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 -0.02 18 6 -0.10 -0.05 -0.08 -0.02 -0.01 -0.03 -0.05 -0.02 -0.02 19 6 -0.02 -0.13 -0.11 -0.03 -0.06 -0.00 0.01 -0.06 -0.05 20 6 -0.09 0.04 0.08 0.03 -0.00 -0.02 -0.06 0.02 0.06 21 6 0.03 0.26 -0.15 0.01 -0.00 0.00 0.02 0.10 -0.08 22 6 0.00 0.31 -0.05 -0.02 -0.02 -0.02 0.00 0.11 -0.03 23 6 -0.01 -0.10 0.02 0.00 -0.01 0.01 0.00 -0.10 0.02 24 6 0.03 -0.09 0.03 -0.06 -0.01 -0.02 0.02 -0.06 0.02 25 6 -0.00 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.07 0.02 26 6 -0.03 0.13 0.06 0.02 -0.04 -0.02 0.06 -0.24 -0.18 27 6 -0.02 -0.02 0.11 -0.00 0.01 -0.04 0.07 0.04 -0.28 28 6 -0.01 -0.04 0.01 0.02 0.01 -0.00 -0.00 0.06 -0.02 29 6 0.03 -0.09 -0.06 -0.02 0.04 0.03 -0.06 0.21 0.20 30 6 0.02 0.06 -0.12 0.00 -0.01 0.06 -0.07 -0.06 0.31 31 6 0.00 -0.08 0.02 -0.00 0.03 -0.02 0.00 0.22 -0.09 32 1 0.01 -0.00 0.03 0.01 -0.00 -0.03 -0.00 0.00 0.03 33 1 -0.13 0.02 0.03 -0.73 -0.03 -0.23 0.15 0.02 0.09 34 1 -0.03 0.05 0.08 0.04 0.00 -0.02 -0.06 0.02 0.05 35 1 -0.19 -0.11 -0.03 -0.00 -0.02 -0.05 -0.09 -0.04 0.01 36 1 0.15 0.29 -0.41 0.14 -0.01 0.06 0.04 0.12 -0.17 37 1 -0.10 -0.08 0.03 0.14 -0.02 0.03 -0.06 -0.14 -0.05 38 1 -0.00 0.14 0.01 -0.02 -0.05 -0.01 0.05 -0.25 -0.11 39 1 0.01 -0.06 0.08 -0.05 0.01 -0.05 0.07 0.08 -0.24 40 1 0.03 -0.09 -0.00 -0.06 0.03 0.01 -0.04 0.22 0.16 41 1 0.03 0.10 -0.09 -0.03 -0.02 0.04 -0.06 -0.09 0.28 42 1 -0.10 -0.01 -0.10 -0.03 0.01 0.15 -0.02 -0.02 -0.09 43 1 0.02 0.06 -0.03 -0.17 -0.00 0.16 0.03 0.00 -0.07 46 47 48 A A A Frequencies -- 671.9911 691.4259 695.3233 Red. masses -- 3.4098 3.5170 5.7645 Frc consts -- 0.9072 0.9906 1.6421 IR Inten -- 6.7592 36.5442 29.9066 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.03 4 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.05 0.06 0.04 6 7 0.02 0.00 0.01 0.25 0.01 0.07 0.01 0.01 0.05 7 7 -0.02 0.00 -0.00 0.21 0.01 0.05 0.01 0.02 0.04 8 7 0.05 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.07 -0.03 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.03 0.01 0.03 12 6 -0.03 -0.00 -0.00 -0.11 -0.00 -0.02 -0.02 -0.01 0.03 13 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.02 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.01 -0.09 -0.00 0.06 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.01 0.08 0.02 -0.07 19 6 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.11 0.06 0.09 20 6 0.05 -0.00 -0.05 -0.02 0.00 0.02 0.24 -0.03 -0.24 21 6 0.04 0.00 0.02 -0.00 -0.00 0.01 -0.02 0.09 -0.09 22 6 0.08 -0.01 0.01 -0.00 -0.01 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.00 0.00 0.00 -0.07 -0.04 -0.03 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.03 0.00 -0.00 0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.00 28 6 -0.09 -0.01 -0.02 0.00 -0.00 -0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.07 0.00 0.02 33 1 -0.11 -0.00 -0.02 -0.35 -0.00 -0.07 -0.03 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.04 0.00 0.03 0.52 0.01 -0.32 35 1 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.02 0.00 36 1 -0.17 0.01 -0.03 -0.00 -0.01 0.01 -0.12 0.11 -0.24 37 1 -0.68 -0.02 -0.18 0.00 0.00 0.00 0.14 -0.06 0.02 38 1 0.11 0.00 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 39 1 0.33 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 -0.02 40 1 0.31 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.05 -0.02 -0.00 0.01 0.00 -0.01 0.15 0.01 -0.10 49 50 51 A A A Frequencies -- 741.0745 742.8078 763.9819 Red. masses -- 5.6194 3.0645 6.6106 Frc consts -- 1.8183 0.9962 2.2733 IR Inten -- 99.7433 13.0329 25.7645 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.06 -0.01 0.01 0.01 0.00 -0.01 -0.01 2 9 -0.06 -0.04 -0.07 -0.02 -0.01 -0.02 -0.09 -0.05 -0.11 3 9 -0.05 -0.05 -0.05 -0.02 -0.02 -0.02 -0.17 -0.15 -0.16 4 8 -0.00 -0.07 -0.07 0.00 -0.02 -0.02 0.02 0.03 0.02 5 1 0.01 -0.12 -0.08 0.00 -0.04 -0.02 0.04 -0.05 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.01 -0.03 -0.01 0.02 0.07 7 7 0.04 -0.03 -0.07 0.01 -0.01 -0.02 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.01 0.01 0.02 0.11 -0.01 -0.03 9 7 0.03 -0.10 -0.12 -0.02 -0.03 -0.04 0.01 0.02 0.03 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.01 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.01 -0.01 -0.02 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.01 0.01 -0.02 -0.02 -0.02 0.04 13 6 -0.07 0.04 0.29 -0.03 0.01 0.07 -0.13 -0.08 -0.22 14 6 -0.02 -0.05 0.15 -0.01 -0.01 0.04 -0.00 0.02 -0.06 15 6 0.10 0.02 0.07 0.04 0.01 0.01 0.19 0.13 0.08 16 6 0.05 0.09 0.06 0.02 0.03 0.02 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.03 0.01 0.03 0.01 0.00 0.01 0.10 -0.02 0.11 19 6 0.02 0.05 0.02 0.01 0.02 0.01 0.08 -0.05 0.08 20 6 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.03 -0.01 0.06 21 6 -0.00 0.21 -0.00 0.02 0.06 0.01 0.00 -0.03 -0.00 22 6 0.06 0.03 -0.12 -0.01 -0.00 -0.04 -0.02 -0.00 0.01 23 6 -0.04 -0.05 -0.01 0.08 -0.01 0.02 0.00 0.01 0.01 24 6 -0.00 -0.03 -0.09 0.07 -0.00 -0.00 -0.02 0.01 0.02 25 6 0.12 -0.01 -0.02 -0.21 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.06 0.05 0.02 0.08 0.02 0.03 0.00 -0.02 -0.01 27 6 0.05 0.05 0.05 -0.12 0.00 -0.01 0.01 -0.02 -0.01 28 6 -0.12 0.00 -0.00 0.21 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.05 -0.00 0.07 -0.11 -0.01 -0.01 0.01 0.01 -0.02 30 6 -0.07 -0.04 0.05 0.10 -0.00 0.04 0.00 0.02 -0.02 31 6 0.04 -0.02 -0.04 -0.06 -0.01 -0.03 -0.00 0.01 0.01 32 1 -0.00 -0.01 -0.08 0.00 -0.00 -0.02 0.01 -0.01 0.04 33 1 0.12 -0.01 -0.12 0.02 -0.00 -0.04 -0.18 0.02 0.07 34 1 0.10 0.09 0.10 0.01 0.03 0.04 0.27 0.28 0.37 35 1 0.03 0.05 0.05 0.02 0.02 0.01 0.16 0.14 0.17 36 1 0.19 0.21 -0.01 -0.00 0.06 0.00 -0.18 -0.03 0.02 37 1 0.29 -0.06 0.05 -0.62 -0.02 -0.16 0.03 0.01 0.01 38 1 -0.22 0.02 0.06 0.37 0.04 0.11 -0.02 -0.02 -0.04 39 1 0.10 0.05 0.06 -0.21 -0.00 -0.03 0.00 -0.01 -0.00 40 1 0.12 0.00 0.07 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.19 0.00 0.06 0.32 0.03 0.10 -0.02 -0.01 -0.04 42 1 -0.23 0.09 0.22 -0.08 0.02 0.06 -0.11 -0.10 -0.18 43 1 0.06 0.16 0.29 -0.00 0.04 0.08 -0.17 -0.06 -0.18 52 53 54 A A A Frequencies -- 786.2984 798.0267 811.8183 Red. masses -- 6.9666 1.7528 3.6045 Frc consts -- 2.5377 0.6577 1.3996 IR Inten -- 15.8127 59.4016 126.4852 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.02 0.00 2 9 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.07 -0.07 5 1 0.01 0.04 -0.00 0.00 0.00 -0.01 0.01 -0.11 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.02 0.06 7 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.08 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.00 -0.00 0.04 -0.09 -0.07 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.01 0.02 -0.01 -0.10 -0.18 14 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.14 15 6 -0.00 0.01 -0.02 -0.00 0.01 0.00 0.05 -0.07 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.06 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 18 6 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.06 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 -0.03 20 6 0.00 0.00 0.01 0.01 -0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.03 -0.01 -0.02 -0.02 -0.00 0.20 0.17 22 6 -0.02 0.03 0.09 0.04 0.01 0.01 -0.02 -0.09 -0.04 23 6 -0.00 -0.10 -0.06 -0.17 -0.01 -0.04 -0.04 0.06 0.00 24 6 0.05 -0.05 -0.13 0.13 0.00 0.04 0.02 0.04 -0.01 25 6 0.04 -0.07 -0.19 -0.07 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 27 6 -0.02 0.25 -0.02 -0.04 -0.01 -0.01 -0.01 0.02 -0.00 28 6 -0.02 0.04 0.12 0.07 0.00 0.01 0.01 0.01 0.01 29 6 -0.03 -0.20 0.14 -0.04 0.00 -0.01 -0.01 -0.02 0.00 30 6 -0.03 -0.21 0.19 -0.00 0.01 -0.01 -0.00 -0.03 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.02 -0.00 -0.01 -0.21 0.02 0.06 34 1 -0.07 -0.00 0.05 0.05 0.01 -0.01 -0.39 -0.06 0.16 35 1 0.05 0.00 -0.04 -0.01 0.00 0.02 0.08 -0.03 -0.19 36 1 -0.07 -0.13 0.03 0.12 -0.02 -0.01 -0.43 0.20 0.22 37 1 0.05 -0.02 0.06 0.86 0.01 0.22 0.25 0.07 0.09 38 1 -0.08 0.28 0.28 0.21 0.01 0.04 0.02 0.01 0.04 39 1 0.02 0.11 -0.14 0.05 -0.00 0.01 0.00 0.02 -0.00 40 1 0.02 -0.18 -0.02 0.09 0.01 0.03 0.03 -0.01 -0.01 41 1 -0.08 0.06 0.42 0.25 0.02 0.05 0.05 -0.02 0.03 42 1 0.07 -0.03 -0.05 0.02 0.01 0.02 -0.10 -0.07 -0.26 43 1 -0.03 -0.05 -0.09 -0.00 -0.00 0.01 0.13 0.04 -0.17 55 56 57 A A A Frequencies -- 845.9120 847.6947 855.7801 Red. masses -- 1.4882 1.3563 1.7026 Frc consts -- 0.6274 0.5742 0.7346 IR Inten -- 65.4503 10.8009 279.9903 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.03 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 3 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 5 1 -0.00 0.02 0.04 0.00 -0.01 -0.00 0.00 -0.06 -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 0.01 -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 -0.02 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 15 6 0.04 -0.01 -0.05 -0.00 0.00 -0.00 -0.02 0.03 -0.03 16 6 -0.12 -0.03 0.09 0.01 0.00 -0.01 0.03 0.00 -0.05 17 6 0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 0.03 0.02 -0.04 0.01 -0.00 0.00 0.14 -0.01 -0.09 19 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.01 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 21 6 0.00 0.03 0.03 -0.01 0.00 -0.00 -0.03 0.03 0.00 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.02 0.03 0.01 0.00 0.01 -0.01 0.03 0.06 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.01 0.02 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.01 -0.11 -0.01 -0.03 0.01 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.02 -0.02 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 0.04 -0.00 0.01 -0.00 -0.02 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.01 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 -0.09 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 34 1 0.73 -0.03 -0.53 -0.04 0.00 0.03 -0.27 0.00 0.19 35 1 -0.24 0.02 0.23 -0.01 -0.00 0.02 -0.58 -0.02 0.65 36 1 -0.06 0.03 0.07 0.04 0.00 0.01 0.19 0.02 0.08 37 1 -0.00 0.04 0.05 0.00 0.01 0.03 -0.06 0.05 0.09 38 1 0.02 0.02 0.02 0.64 0.05 0.15 -0.05 0.01 -0.00 39 1 0.03 0.01 -0.02 0.60 0.05 0.14 -0.04 -0.00 -0.04 40 1 -0.00 -0.02 -0.02 -0.25 -0.02 -0.07 0.04 -0.02 -0.01 41 1 -0.01 -0.01 0.01 -0.26 -0.02 -0.06 0.02 -0.02 0.02 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.04 0.01 -0.03 43 1 0.01 0.02 -0.00 0.01 -0.00 -0.00 0.04 0.01 -0.01 58 59 60 A A A Frequencies -- 860.0677 864.5865 872.3757 Red. masses -- 1.4820 3.0085 1.6097 Frc consts -- 0.6459 1.3250 0.7218 IR Inten -- 22.3065 352.2237 26.4197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.02 0.02 0.04 -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 -0.02 -0.00 -0.03 -0.13 -0.01 0.00 0.01 0.00 5 1 0.00 -0.04 0.00 -0.01 -0.25 0.02 0.00 0.01 0.00 6 7 0.04 0.01 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.02 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.02 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 -0.02 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.04 -0.02 0.01 -0.00 0.00 -0.00 13 6 0.01 -0.00 -0.01 0.16 0.08 -0.02 -0.01 -0.00 0.00 14 6 -0.01 0.00 -0.00 -0.11 0.05 0.01 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.08 0.09 -0.09 0.00 -0.00 0.00 16 6 -0.01 0.00 0.00 -0.05 0.05 -0.02 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 18 6 0.00 -0.00 0.01 -0.02 -0.06 0.11 -0.00 0.00 -0.00 19 6 0.00 -0.01 0.00 0.02 -0.07 0.02 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.05 0.04 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.02 0.02 -0.06 0.08 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.02 -0.02 0.05 0.10 0.03 -0.00 0.01 24 6 -0.00 0.01 0.01 -0.01 0.01 0.04 -0.08 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.03 -0.03 -0.02 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.04 -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 -0.04 -0.00 -0.01 32 1 0.11 -0.00 0.03 -0.03 0.02 0.01 0.00 -0.00 -0.00 33 1 0.94 0.01 0.21 -0.20 -0.02 -0.04 0.00 0.00 -0.00 34 1 0.06 0.00 -0.03 0.20 0.05 -0.06 -0.01 -0.00 0.00 35 1 0.03 0.00 -0.01 0.42 0.00 -0.30 -0.01 0.00 0.00 36 1 -0.01 0.02 0.03 0.42 0.06 0.19 -0.02 -0.00 -0.01 37 1 -0.01 0.02 0.03 -0.14 0.10 0.14 -0.09 -0.01 -0.03 38 1 -0.01 0.01 0.00 -0.05 0.02 0.00 0.14 0.01 0.03 39 1 -0.00 0.00 -0.01 -0.04 0.00 -0.06 0.16 0.01 0.04 40 1 0.01 -0.01 -0.01 0.09 -0.03 -0.02 0.72 0.06 0.18 41 1 0.01 -0.01 0.01 0.07 -0.03 0.03 0.56 0.04 0.14 42 1 0.02 0.00 -0.03 0.33 0.04 -0.03 -0.02 -0.00 0.00 43 1 0.00 0.01 0.00 0.10 -0.04 -0.07 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 891.2761 896.9572 898.1892 Red. masses -- 2.6962 1.4000 2.5955 Frc consts -- 1.2619 0.6636 1.2337 IR Inten -- 221.8892 5.7872 7.4143 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.08 0.00 -0.00 -0.00 0.01 -0.00 -0.05 2 9 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.02 4 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.13 0.01 5 1 0.03 -0.16 0.03 -0.00 0.01 -0.00 0.05 0.04 0.00 6 7 -0.00 0.01 0.03 0.03 -0.00 0.00 -0.00 0.00 0.01 7 7 -0.00 0.02 0.00 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 0.03 -0.01 -0.03 0.01 0.00 0.00 0.02 -0.01 -0.00 9 7 -0.02 0.04 -0.03 0.00 -0.00 0.00 -0.02 -0.05 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.02 0.01 0.01 -0.17 -0.01 -0.04 0.00 0.00 0.00 12 6 -0.01 -0.02 0.01 0.02 0.00 0.00 -0.00 0.00 0.01 13 6 0.07 -0.01 -0.07 -0.00 0.01 0.01 -0.04 -0.09 -0.01 14 6 -0.09 0.01 0.08 0.01 -0.00 -0.00 0.02 -0.07 0.04 15 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.04 -0.05 0.07 16 6 -0.01 -0.00 0.03 0.00 -0.00 -0.00 0.04 -0.04 0.03 17 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.02 0.01 0.01 18 6 0.01 0.01 -0.03 -0.00 0.00 0.00 -0.06 0.05 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.01 20 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 21 6 -0.14 -0.01 0.02 0.00 -0.00 -0.00 -0.13 -0.02 -0.10 22 6 0.05 -0.01 0.02 -0.00 0.00 -0.00 0.05 0.01 0.01 23 6 0.06 -0.05 -0.19 -0.00 0.00 0.01 -0.02 0.04 0.13 24 6 0.03 -0.02 -0.10 -0.00 0.00 0.01 -0.02 0.01 0.07 25 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.04 0.02 0.00 0.00 -0.00 0.00 0.02 -0.01 27 6 -0.01 -0.05 0.06 0.00 0.00 -0.00 0.01 0.03 -0.04 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.01 -0.05 -0.01 30 6 -0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.09 -0.01 0.02 0.94 0.03 0.24 -0.02 -0.03 -0.02 33 1 0.02 -0.01 0.04 -0.13 -0.00 -0.03 -0.00 0.01 0.02 34 1 0.13 -0.00 -0.08 -0.01 -0.00 0.00 -0.05 -0.04 0.04 35 1 -0.13 0.01 0.11 0.00 0.00 -0.00 0.10 0.03 -0.20 36 1 0.70 -0.04 0.26 -0.01 0.00 -0.02 0.80 -0.03 -0.04 37 1 -0.03 -0.13 -0.33 -0.00 0.01 0.02 -0.16 0.09 0.17 38 1 0.01 -0.04 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.00 39 1 -0.02 -0.00 0.11 0.00 0.00 -0.01 -0.02 0.00 -0.08 40 1 -0.01 0.07 0.08 0.00 -0.00 -0.00 0.01 -0.05 -0.05 41 1 0.00 0.06 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.01 42 1 0.11 -0.01 -0.14 0.00 0.00 0.02 -0.23 -0.03 -0.12 43 1 0.11 -0.01 -0.09 -0.01 -0.01 -0.00 0.10 0.09 0.04 64 65 66 A A A Frequencies -- 924.2848 938.0501 972.4667 Red. masses -- 4.0779 4.6406 6.4985 Frc consts -- 2.0526 2.4059 3.6209 IR Inten -- 580.2838 49.8835 11.8054 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.06 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 0.00 -0.02 -0.07 -0.01 -0.00 0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.06 -0.00 0.02 -0.08 -0.00 6 7 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.04 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.11 0.07 0.01 0.19 -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 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.00 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.10 -0.14 -0.04 0.06 0.00 -0.04 0.02 -0.04 15 6 0.11 -0.11 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.02 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.05 0.08 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.05 -0.02 -0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 21 6 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.22 0.27 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.04 -0.03 -0.13 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.07 -0.00 0.00 -0.00 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 0.09 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.04 0.01 0.00 0.04 -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 0.04 -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 -0.29 34 1 0.05 -0.02 0.09 0.06 -0.08 0.06 0.02 -0.00 0.02 35 1 -0.17 0.03 -0.00 -0.08 0.08 -0.03 -0.02 0.01 0.00 36 1 0.14 0.00 0.06 0.03 -0.01 0.10 -0.11 -0.01 -0.03 37 1 0.04 0.04 -0.25 -0.14 -0.04 0.54 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.03 0.02 -0.09 -0.07 -0.02 0.10 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.08 0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.05 -0.01 0.00 -0.00 -0.00 42 1 0.45 0.04 0.30 0.34 0.02 0.19 0.03 -0.01 -0.07 43 1 -0.39 -0.30 -0.13 -0.26 -0.22 -0.16 -0.04 0.04 0.16 67 68 69 A A A Frequencies -- 976.4677 993.7935 999.4098 Red. masses -- 1.3387 3.0896 1.3299 Frc consts -- 0.7521 1.7978 0.7826 IR Inten -- 0.5208 222.2019 0.1403 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 0.03 -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 -0.06 -0.02 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.55 0.02 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 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 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -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 0.09 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.14 -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 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.09 0.01 -0.01 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 0.01 0.02 -0.02 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 -0.02 -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 0.10 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.31 0.01 0.02 -0.00 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.15 0.00 0.00 -0.00 0.03 0.00 0.00 39 1 0.72 0.05 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 0.00 0.00 0.01 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.12 -0.04 0.33 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.29 -0.26 -0.28 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.4783 1026.4590 1033.5662 Red. masses -- 3.5217 4.1170 2.9613 Frc consts -- 2.1650 2.5557 1.8638 IR Inten -- 214.7388 889.3861 3.2279 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.03 -0.00 0.00 -0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.27 -0.11 0.05 -0.17 0.11 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 7 7 -0.01 -0.13 0.05 -0.01 -0.16 0.05 -0.00 -0.05 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.00 -0.01 -0.00 -0.02 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 0.00 -0.01 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.07 0.01 -0.00 0.04 0.00 13 6 0.05 0.07 -0.07 0.05 0.03 -0.04 0.01 -0.01 -0.00 14 6 -0.15 -0.14 0.22 -0.10 -0.09 0.02 -0.00 -0.00 -0.03 15 6 -0.01 0.07 -0.07 0.07 -0.14 0.06 0.00 -0.01 0.01 16 6 0.02 -0.11 0.05 -0.07 0.25 -0.06 0.00 0.01 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.06 -0.21 0.05 0.00 -0.01 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.01 0.05 0.02 -0.07 -0.11 -0.04 -0.00 -0.01 -0.00 21 6 0.08 -0.07 -0.05 0.01 0.00 0.02 -0.00 0.01 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 -0.00 0.06 -0.01 -0.01 -0.03 0.04 -0.00 0.03 0.00 24 6 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.00 0.20 -0.05 27 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 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 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.18 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 0.15 0.05 -0.03 0.17 0.05 -0.00 0.05 0.01 33 1 -0.02 0.06 0.04 -0.02 0.11 0.06 -0.01 0.06 0.03 34 1 0.14 -0.12 0.14 -0.11 0.26 -0.39 -0.01 0.01 -0.01 35 1 -0.03 0.22 0.09 -0.12 -0.54 -0.00 -0.00 -0.03 -0.01 36 1 -0.24 -0.02 -0.57 -0.02 0.02 -0.14 0.01 0.00 0.02 37 1 0.02 0.07 0.01 -0.03 0.01 0.10 -0.01 0.06 0.03 38 1 0.00 0.00 -0.00 -0.02 -0.04 0.06 0.06 0.25 -0.37 39 1 0.00 -0.00 -0.01 -0.01 0.05 0.02 0.06 -0.43 -0.10 40 1 0.00 -0.00 0.01 -0.01 -0.03 0.03 0.07 0.26 -0.34 41 1 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.05 -0.44 -0.11 42 1 0.17 0.01 0.12 0.05 0.02 0.08 -0.03 -0.00 -0.03 43 1 0.09 -0.15 -0.29 0.05 -0.12 -0.17 0.03 0.02 0.01 73 74 75 A A A Frequencies -- 1035.1102 1092.4270 1147.9189 Red. masses -- 3.9243 2.3011 1.4016 Frc consts -- 2.4773 1.6180 1.0882 IR Inten -- 77.2988 38.0151 10.4418 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 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.05 0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.29 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.05 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.02 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.03 -0.06 0.13 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.03 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 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 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.03 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.03 -0.01 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.03 0.01 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 -0.30 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.42 -0.23 -0.00 0.01 0.01 -0.00 0.00 0.00 34 1 -0.04 0.07 -0.15 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.05 -0.16 0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.06 -0.01 -0.35 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.01 0.06 0.05 -0.15 0.60 0.56 -0.01 -0.00 -0.00 38 1 0.01 0.04 -0.05 -0.08 -0.08 0.30 -0.08 0.02 0.36 39 1 0.01 -0.07 -0.02 -0.00 -0.03 0.05 0.10 -0.29 -0.34 40 1 0.01 0.04 -0.05 -0.06 0.05 0.22 -0.12 -0.03 0.50 41 1 0.01 -0.08 -0.02 -0.02 0.15 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.25 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.24 -0.17 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4936 1166.8380 1176.0624 Red. masses -- 2.2331 1.9442 2.1733 Frc consts -- 1.7749 1.5596 1.7710 IR Inten -- 55.6092 57.4032 239.8838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.16 0.03 -0.00 0.01 0.00 0.02 -0.08 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -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 0.00 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 -0.02 -0.01 0.02 0.19 -0.10 -0.00 0.00 0.00 12 6 -0.01 0.14 0.01 -0.02 -0.10 0.08 0.00 -0.02 -0.00 13 6 -0.02 -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 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.04 16 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.05 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.05 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.16 0.12 0.16 21 6 0.02 -0.08 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 0.06 -0.01 0.00 0.01 -0.00 0.00 0.01 -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 -0.10 -0.05 -0.04 0.65 0.09 -0.00 0.01 0.00 33 1 -0.03 0.22 0.12 -0.14 0.24 0.63 0.00 -0.03 -0.01 34 1 -0.15 0.01 -0.25 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.00 0.00 0.00 -0.25 -0.54 -0.26 36 1 0.01 -0.06 -0.29 -0.00 -0.01 -0.03 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.01 -0.03 38 1 0.00 0.00 -0.02 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 -0.01 0.00 -0.00 0.00 41 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.42 -0.08 -0.52 -0.01 0.00 0.02 -0.00 0.01 0.06 43 1 -0.26 0.08 0.26 -0.04 0.03 0.09 0.04 0.02 -0.02 79 80 81 A A A Frequencies -- 1207.8614 1211.6274 1229.8680 Red. masses -- 1.4073 1.6097 2.5028 Frc consts -- 1.2097 1.3923 2.2305 IR Inten -- 4.5669 7.4651 84.0526 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 0.02 0.01 0.02 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 4 8 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 0.00 -0.02 0.16 -0.05 0.00 -0.00 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 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 14 6 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.00 -0.05 -0.03 15 6 0.00 -0.00 0.00 -0.06 -0.03 -0.07 0.02 -0.01 0.02 16 6 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.04 -0.02 -0.03 -0.02 18 6 0.00 -0.00 0.00 -0.06 0.02 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.07 0.05 -0.01 0.01 -0.02 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.08 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 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.09 26 6 0.00 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.00 -0.06 0.09 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 -0.00 -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 0.01 -0.02 -0.02 0.02 -0.08 -0.04 33 1 0.00 -0.00 -0.00 -0.02 0.07 0.07 -0.03 0.08 0.11 34 1 0.01 -0.00 0.01 0.42 0.01 0.60 -0.04 -0.01 -0.05 35 1 0.01 0.01 0.01 -0.27 -0.46 -0.22 0.08 0.18 0.06 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.09 -0.24 -0.32 38 1 0.07 0.09 -0.34 0.00 -0.00 -0.01 0.11 -0.02 -0.46 39 1 -0.13 0.51 0.39 -0.00 0.01 0.01 -0.06 0.13 0.19 40 1 -0.12 -0.12 0.51 -0.00 -0.00 0.02 -0.05 0.02 0.19 41 1 0.05 -0.27 -0.15 0.00 -0.01 -0.01 0.12 -0.34 -0.37 42 1 -0.01 0.00 0.00 0.14 -0.02 -0.09 0.11 -0.00 -0.05 43 1 0.00 0.00 -0.00 -0.08 0.00 0.06 -0.11 -0.01 0.06 82 83 84 A A A Frequencies -- 1234.5606 1237.5014 1241.8486 Red. masses -- 2.3076 2.0684 2.5236 Frc consts -- 2.0722 1.8663 2.2930 IR Inten -- 36.5669 127.2802 62.1665 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 0.04 0.04 0.05 -0.04 -0.03 -0.04 0.02 0.02 0.02 3 9 -0.02 -0.02 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.01 4 8 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 5 1 0.02 -0.07 0.01 -0.01 0.05 0.00 -0.00 -0.04 -0.01 6 7 0.01 0.05 -0.05 0.01 0.09 -0.06 -0.00 0.04 -0.00 7 7 -0.01 0.02 0.05 -0.02 0.01 0.09 -0.01 -0.02 0.04 8 7 0.01 -0.06 -0.03 0.03 -0.02 -0.10 0.02 0.05 -0.08 9 7 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.04 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.03 11 6 0.01 -0.02 -0.02 0.00 -0.04 -0.01 -0.00 -0.02 0.01 12 6 -0.01 -0.00 0.02 -0.00 -0.05 0.01 0.00 -0.06 -0.01 13 6 -0.01 0.05 0.02 -0.01 0.02 0.06 -0.01 -0.03 0.03 14 6 -0.01 -0.08 -0.04 0.01 -0.00 0.00 -0.01 0.11 0.04 15 6 0.07 -0.04 0.08 -0.05 0.03 -0.06 0.02 -0.01 0.02 16 6 -0.02 -0.03 -0.02 0.02 0.02 0.02 -0.02 -0.01 -0.02 17 6 -0.09 -0.11 -0.10 0.07 0.09 0.08 -0.04 -0.04 -0.05 18 6 -0.03 -0.02 -0.03 0.03 0.01 0.03 -0.02 -0.00 -0.02 19 6 -0.03 0.06 -0.03 0.01 -0.06 0.02 0.00 0.04 0.00 20 6 0.06 0.06 0.06 -0.06 -0.03 -0.06 0.03 -0.02 0.03 21 6 -0.00 0.02 0.02 -0.00 0.01 0.00 -0.00 -0.09 0.00 22 6 0.00 -0.01 -0.01 -0.00 -0.02 0.01 0.01 0.13 -0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.08 -0.06 24 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.06 25 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.04 0.08 0.13 26 6 -0.01 0.02 0.03 0.00 0.00 -0.00 0.01 -0.03 -0.02 27 6 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 28 6 0.02 -0.03 -0.07 0.00 -0.00 -0.00 -0.03 0.04 0.10 29 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.04 -0.00 30 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.06 -0.39 -0.18 0.08 -0.55 -0.24 0.02 -0.16 -0.05 33 1 -0.10 0.27 0.43 -0.13 0.30 0.56 -0.02 0.02 0.11 34 1 -0.01 -0.05 -0.00 -0.03 0.03 -0.04 0.07 -0.01 0.10 35 1 0.16 0.48 0.14 -0.08 -0.28 -0.07 -0.03 0.02 -0.01 36 1 -0.01 0.02 0.06 0.03 0.02 -0.09 -0.08 -0.12 0.28 37 1 0.00 -0.00 -0.01 0.01 -0.03 -0.03 -0.12 0.30 0.45 38 1 -0.04 0.00 0.18 -0.00 -0.00 0.02 0.06 0.01 -0.30 39 1 0.02 -0.04 -0.05 -0.00 0.01 0.01 0.02 -0.02 -0.05 40 1 0.00 -0.01 -0.02 -0.01 -0.00 0.03 0.06 -0.00 -0.25 41 1 -0.04 0.13 0.14 -0.00 0.00 0.00 0.08 -0.28 -0.24 42 1 0.19 0.01 -0.04 -0.06 0.03 0.08 -0.21 0.01 0.11 43 1 -0.15 -0.03 0.08 0.02 -0.01 0.01 0.18 0.04 -0.08 85 86 87 A A A Frequencies -- 1257.5417 1268.9042 1300.6187 Red. masses -- 2.7187 4.0110 1.5584 Frc consts -- 2.5331 3.8050 1.5532 IR Inten -- 33.3172 226.8213 68.4886 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.02 0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.02 0.01 0.06 -0.04 0.00 5 1 -0.00 -0.04 -0.02 -0.06 0.45 0.03 -0.12 0.81 0.06 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.00 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.06 -0.03 0.04 -0.16 -0.12 -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 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.18 0.04 -0.02 -0.16 -0.11 -0.13 0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.01 -0.03 0.01 -0.01 0.01 16 6 -0.02 -0.00 -0.02 0.03 0.00 0.03 0.01 -0.01 0.02 17 6 -0.04 -0.05 -0.04 0.04 0.05 0.04 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.02 -0.01 0.02 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.00 -0.01 -0.04 -0.00 0.01 0.01 0.01 20 6 0.03 -0.03 0.03 -0.03 0.04 -0.03 0.02 0.03 0.02 21 6 0.01 -0.09 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.11 0.02 -0.02 0.22 0.10 -0.01 -0.07 0.02 23 6 -0.03 0.05 0.10 -0.01 -0.08 0.03 0.00 -0.02 -0.02 24 6 -0.01 0.07 0.05 0.02 0.17 -0.08 0.00 0.02 -0.02 25 6 0.03 -0.03 -0.14 -0.01 0.12 -0.01 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.06 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.02 0.01 -0.03 -0.03 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.01 0.00 -0.04 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.03 0.02 -0.01 0.07 0.02 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.03 -0.00 0.01 -0.03 0.01 -0.04 -0.03 34 1 0.03 -0.01 0.04 -0.01 0.01 0.00 -0.04 -0.01 -0.04 35 1 -0.04 -0.04 -0.04 0.05 0.09 0.07 0.01 0.08 0.03 36 1 -0.01 -0.08 -0.06 -0.06 -0.08 0.40 0.11 0.09 -0.46 37 1 0.14 -0.43 -0.54 0.05 -0.25 -0.18 -0.02 0.05 0.08 38 1 -0.06 -0.05 0.32 -0.07 -0.07 0.32 -0.00 -0.00 0.00 39 1 -0.01 0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.05 0.00 0.22 0.02 -0.02 -0.08 0.01 0.00 -0.03 41 1 -0.03 0.11 0.09 0.04 -0.21 -0.12 0.01 -0.03 -0.02 42 1 -0.28 0.01 0.10 0.14 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.23 0.07 -0.06 -0.14 -0.05 0.05 0.10 0.05 0.03 88 89 90 A A A Frequencies -- 1315.8607 1321.6338 1329.7010 Red. masses -- 2.8158 1.8945 3.0855 Frc consts -- 2.8725 1.9497 3.2143 IR Inten -- 26.3627 50.8264 465.2709 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 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 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.03 -0.23 -0.01 -0.07 0.44 0.02 -0.01 0.05 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.00 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.04 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.00 -0.00 -0.02 0.00 0.03 -0.01 -0.06 -0.03 0.23 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 -0.02 0.02 12 6 -0.01 -0.03 0.04 -0.00 -0.01 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 -0.00 0.00 -0.02 0.01 0.00 14 6 0.04 -0.00 -0.00 -0.08 -0.04 0.04 -0.02 -0.02 0.07 15 6 0.00 0.01 0.00 -0.02 -0.05 -0.02 -0.01 -0.01 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 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 0.01 0.01 0.02 -0.04 -0.05 0.02 -0.01 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.09 0.05 -0.04 -0.20 23 6 0.00 -0.00 -0.01 -0.01 0.06 0.04 0.01 -0.07 -0.01 24 6 0.00 -0.00 -0.01 -0.01 -0.08 0.06 -0.00 0.17 -0.01 25 6 -0.00 0.02 0.01 0.00 -0.12 0.02 0.02 0.07 -0.11 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.04 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.02 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.06 0.03 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.01 0.02 0.02 30 6 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.07 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.03 0.07 -0.01 0.02 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.03 0.02 -0.13 -0.17 -0.12 0.71 -0.07 -0.05 0.30 37 1 -0.00 0.00 0.00 0.02 -0.02 -0.08 -0.03 0.01 0.11 38 1 -0.00 -0.00 0.00 0.05 0.06 -0.21 -0.12 -0.11 0.55 39 1 0.00 -0.00 -0.01 0.02 -0.06 -0.06 -0.08 0.27 0.26 40 1 0.00 -0.00 -0.02 -0.04 -0.00 0.15 0.05 0.06 -0.23 41 1 0.00 -0.02 -0.01 -0.05 0.20 0.13 0.07 -0.27 -0.20 42 1 0.03 0.01 0.01 -0.01 0.01 -0.01 0.09 -0.02 -0.00 43 1 -0.18 0.03 0.19 0.01 -0.02 -0.01 0.15 -0.01 -0.14 91 92 93 A A A Frequencies -- 1340.8654 1354.2452 1361.3626 Red. masses -- 2.9824 4.6208 2.4251 Frc consts -- 3.1593 4.9930 2.6481 IR Inten -- 11.3170 22.5751 42.6011 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 -0.01 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 4 8 0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.01 -0.00 5 1 -0.01 0.06 0.01 0.05 -0.35 -0.04 -0.00 0.03 -0.00 6 7 0.00 0.01 -0.01 -0.02 -0.03 0.09 -0.03 -0.03 0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.04 -0.01 -0.05 0.03 8 7 0.00 -0.01 0.01 0.01 0.06 -0.12 0.02 0.05 -0.15 9 7 -0.02 0.01 0.09 0.00 0.00 -0.01 -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 0.00 -0.00 0.03 0.01 -0.01 0.04 0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.08 0.03 0.02 -0.11 13 6 -0.01 0.00 0.00 0.01 -0.02 0.03 0.03 -0.00 0.04 14 6 -0.02 -0.00 0.03 0.07 0.03 0.03 0.00 -0.07 0.04 15 6 -0.00 -0.01 -0.00 -0.03 -0.23 -0.02 0.00 0.07 -0.01 16 6 0.01 -0.00 0.01 0.08 -0.05 0.11 -0.03 0.03 -0.04 17 6 -0.00 0.02 -0.01 -0.09 0.25 -0.11 0.04 -0.08 0.05 18 6 -0.00 -0.01 -0.00 -0.02 -0.18 -0.02 0.02 0.06 0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.10 -0.04 0.01 -0.05 20 6 -0.00 0.01 -0.00 -0.03 0.26 -0.07 0.01 -0.09 0.02 21 6 0.01 0.00 -0.04 -0.01 -0.01 0.00 0.01 0.01 -0.03 22 6 0.02 -0.03 -0.07 -0.00 -0.00 0.01 0.01 0.00 -0.04 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 25 6 0.00 0.09 -0.04 -0.00 0.01 0.00 0.00 0.05 -0.03 26 6 -0.02 -0.05 0.12 -0.00 0.00 0.00 -0.00 -0.00 0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.02 28 6 0.00 0.28 -0.09 0.00 -0.00 -0.00 0.00 0.02 -0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 -0.01 -0.01 0.04 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 -0.00 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.04 0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 0.03 0.02 -0.13 34 1 0.01 -0.00 0.01 0.15 -0.06 0.17 -0.03 0.03 -0.04 35 1 0.00 0.02 0.02 0.05 0.01 0.06 -0.00 0.01 -0.01 36 1 -0.04 -0.02 0.14 0.04 -0.00 -0.08 -0.08 -0.03 0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 0.02 -0.00 38 1 0.08 0.02 -0.36 -0.00 -0.00 0.01 -0.02 -0.02 0.10 39 1 0.09 -0.38 -0.24 -0.00 0.01 0.01 -0.03 0.09 0.08 40 1 -0.11 -0.13 0.50 0.01 0.00 -0.03 0.02 0.02 -0.10 41 1 -0.07 0.26 0.24 0.00 -0.01 -0.01 0.02 -0.06 -0.04 42 1 0.02 -0.01 0.00 0.03 0.00 -0.15 0.12 0.01 -0.25 43 1 0.07 -0.01 -0.07 -0.44 0.08 0.48 -0.57 0.06 0.58 94 95 96 A A A Frequencies -- 1365.5620 1379.2777 1410.1348 Red. masses -- 2.9383 1.5045 3.4059 Frc consts -- 3.2282 1.6863 3.9903 IR Inten -- 493.7060 22.4205 7.1384 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 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.18 0.00 0.01 -0.09 -0.00 0.00 -0.02 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.03 0.03 0.04 -0.14 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.09 0.15 8 7 0.02 0.01 -0.07 0.03 0.00 -0.06 0.00 0.14 -0.04 9 7 -0.02 -0.08 0.07 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 -0.17 -0.17 12 6 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.05 -0.08 0.23 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.04 -0.00 14 6 0.04 -0.03 -0.02 0.01 -0.02 -0.04 0.01 -0.02 0.02 15 6 0.00 0.04 0.00 -0.02 -0.03 -0.01 0.01 -0.00 0.01 16 6 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.02 17 6 0.01 -0.02 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.02 0.02 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 20 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.00 0.00 -0.01 23 6 0.00 -0.09 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 24 6 0.01 0.21 -0.07 -0.00 -0.06 0.02 -0.00 -0.00 0.00 25 6 -0.00 -0.15 0.06 -0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.03 -0.00 -0.00 0.00 30 6 -0.01 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 -0.02 0.06 0.03 -0.02 0.37 0.04 33 1 0.02 -0.02 -0.09 0.02 -0.04 -0.09 0.07 -0.44 -0.28 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.05 -0.01 0.06 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 0.00 -0.05 -0.01 36 1 0.05 0.02 -0.19 -0.02 -0.01 0.06 -0.01 -0.01 0.05 37 1 -0.02 -0.04 0.09 0.01 0.00 -0.03 0.00 0.00 0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 -0.00 0.00 39 1 0.09 -0.35 -0.27 -0.02 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.46 0.02 0.02 -0.09 0.00 0.00 -0.00 41 1 -0.06 0.21 0.18 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.29 -0.04 -0.19 0.64 -0.12 -0.33 0.17 -0.02 -0.41 43 1 0.00 0.07 0.07 0.52 0.12 -0.31 -0.29 0.02 0.29 97 98 99 A A A Frequencies -- 1411.4053 1448.1384 1454.8995 Red. masses -- 3.5100 3.5173 3.0940 Frc consts -- 4.1197 4.3459 3.8587 IR Inten -- 74.3077 272.6437 49.3948 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 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 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 -0.12 0.01 -0.00 -0.00 0.04 -0.00 0.02 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.00 0.02 -0.06 -0.06 -0.00 0.01 0.00 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 -0.04 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.05 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 0.00 0.04 0.06 -0.01 -0.00 0.01 14 6 0.05 0.03 0.03 -0.00 -0.04 -0.01 -0.01 -0.00 0.01 15 6 -0.15 -0.04 -0.16 0.02 0.16 0.01 0.00 -0.00 0.00 16 6 0.09 0.12 0.10 0.08 -0.05 0.11 0.01 -0.00 0.01 17 6 0.10 -0.07 0.11 -0.11 -0.11 -0.13 -0.01 -0.00 -0.01 18 6 -0.13 -0.14 -0.15 -0.06 0.04 -0.06 0.00 0.01 0.00 19 6 0.06 0.13 0.06 0.18 -0.02 0.20 0.00 -0.00 0.00 20 6 0.06 -0.09 0.07 -0.12 -0.04 -0.13 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 22 6 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 24 6 -0.00 0.02 -0.00 -0.01 0.01 0.03 -0.01 -0.10 0.06 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.12 -0.05 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.05 -0.08 -0.16 27 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.05 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.05 0.05 0.18 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 32 1 0.00 0.03 -0.00 -0.01 0.09 0.03 -0.00 -0.01 -0.00 33 1 0.01 -0.04 -0.01 0.03 -0.03 -0.11 -0.00 0.00 0.01 34 1 -0.27 0.16 -0.36 -0.38 -0.03 -0.50 -0.01 0.00 -0.01 35 1 0.11 0.67 0.22 -0.19 -0.26 -0.18 -0.00 -0.03 -0.02 36 1 0.00 0.01 -0.04 -0.03 -0.01 0.14 -0.03 0.00 0.10 37 1 -0.00 0.00 0.01 -0.01 0.02 0.03 -0.00 0.04 -0.01 38 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.09 -0.19 0.45 39 1 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.06 -0.39 -0.14 40 1 -0.01 -0.01 0.03 -0.00 0.01 0.00 -0.07 -0.20 0.34 41 1 0.00 -0.01 -0.00 -0.01 0.03 0.02 0.07 -0.42 -0.18 42 1 -0.05 -0.01 0.05 -0.10 0.09 -0.24 0.03 -0.01 -0.03 43 1 -0.05 0.05 0.09 -0.05 -0.29 -0.18 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.4565 1472.7634 1488.9325 Red. masses -- 2.2459 4.5641 1.4729 Frc consts -- 2.8417 5.8328 1.9238 IR Inten -- 58.5548 494.7216 4.4711 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.12 -0.00 0.00 -0.00 0.01 -0.10 -0.08 9 7 0.00 -0.00 -0.00 0.04 0.03 -0.18 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.04 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.03 -0.07 -0.09 -0.00 0.00 0.00 -0.02 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.04 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.02 -0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.03 -0.04 -0.04 0.01 0.03 0.01 -0.01 -0.01 -0.01 18 6 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.04 -0.01 0.05 -0.02 -0.00 -0.02 0.00 -0.00 0.01 20 6 -0.04 -0.01 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.01 0.02 -0.03 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 -0.00 0.07 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.14 0.37 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.05 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.04 -0.08 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.01 0.07 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.07 -0.02 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.09 -0.07 -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 -0.18 -0.06 0.00 -0.00 -0.00 -0.01 0.15 0.04 33 1 -0.05 0.02 0.22 -0.00 -0.00 0.00 0.03 -0.01 -0.14 34 1 -0.10 -0.01 -0.13 0.06 -0.01 0.08 -0.02 0.00 -0.03 35 1 -0.05 -0.09 -0.06 0.03 0.04 0.03 -0.01 -0.03 -0.01 36 1 -0.02 -0.00 0.08 -0.01 0.01 0.05 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.13 0.26 0.49 -0.00 0.00 0.00 38 1 0.00 0.01 -0.01 -0.06 -0.01 0.21 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.08 0.22 0.24 -0.00 -0.00 0.00 40 1 0.00 0.01 -0.00 -0.07 0.02 0.28 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.06 0.24 0.20 0.00 -0.00 -0.00 42 1 0.51 -0.22 0.15 0.02 -0.00 -0.01 0.16 -0.14 0.72 43 1 0.08 0.54 0.37 0.00 0.00 0.00 0.16 0.51 0.26 103 104 105 A A A Frequencies -- 1546.0892 1556.5390 1558.6199 Red. masses -- 4.1052 6.1199 3.9966 Frc consts -- 5.7816 8.7360 5.7203 IR Inten -- 49.1190 792.2976 465.2394 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 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.01 -0.04 0.01 -0.00 0.03 0.00 -0.00 0.01 -0.01 6 7 0.01 -0.01 -0.03 -0.01 0.02 0.04 -0.02 0.03 0.08 7 7 0.00 -0.02 -0.02 -0.01 0.03 0.02 -0.01 0.05 0.04 8 7 -0.00 0.01 -0.00 -0.01 0.00 0.03 -0.01 0.00 0.05 9 7 -0.00 0.04 0.00 -0.00 0.01 0.01 -0.01 -0.04 0.03 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 11 6 -0.01 0.04 0.03 0.01 -0.06 -0.04 0.02 -0.11 -0.08 12 6 -0.01 0.00 0.03 0.02 -0.02 -0.06 0.03 -0.04 -0.13 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 14 6 0.04 0.01 -0.05 -0.01 -0.04 -0.03 -0.01 0.01 0.03 15 6 -0.03 -0.07 -0.04 0.10 0.30 0.10 -0.03 -0.10 -0.03 16 6 0.01 0.05 0.01 -0.07 -0.16 -0.08 0.03 0.05 0.03 17 6 0.01 -0.10 0.02 0.00 0.30 -0.01 -0.01 -0.09 -0.01 18 6 0.00 0.07 0.01 -0.06 -0.27 -0.08 0.03 0.09 0.03 19 6 0.01 -0.02 0.01 0.03 0.09 0.03 -0.02 -0.03 -0.02 20 6 -0.01 0.06 -0.01 -0.00 -0.22 0.02 0.01 0.06 -0.00 21 6 -0.08 -0.09 0.26 -0.02 -0.00 0.03 0.05 0.05 -0.16 22 6 0.07 0.08 -0.25 0.01 0.01 -0.03 -0.05 -0.05 0.16 23 6 -0.01 0.04 0.02 -0.01 0.05 0.04 -0.00 0.01 0.01 24 6 -0.00 -0.11 0.02 0.02 -0.08 -0.08 0.04 0.02 -0.14 25 6 -0.03 0.04 0.10 -0.03 0.05 0.10 -0.04 0.08 0.12 26 6 0.02 0.05 -0.11 0.01 0.03 -0.07 0.01 0.03 -0.05 27 6 0.01 -0.10 -0.03 0.01 -0.07 -0.03 0.02 -0.07 -0.05 28 6 -0.03 0.06 0.09 -0.02 0.03 0.08 -0.03 -0.01 0.13 29 6 0.02 0.03 -0.08 0.02 0.03 -0.08 0.03 0.06 -0.13 30 6 0.01 -0.08 -0.02 0.01 -0.07 -0.02 0.02 -0.11 -0.03 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 32 1 0.01 -0.09 -0.03 -0.02 0.14 0.04 -0.03 0.27 0.08 33 1 0.01 -0.05 -0.04 -0.03 0.09 0.10 -0.05 0.18 0.19 34 1 -0.03 0.05 -0.06 0.10 -0.18 0.18 -0.03 0.06 -0.06 35 1 -0.04 -0.05 -0.05 0.10 0.25 0.20 -0.02 -0.09 -0.07 36 1 0.13 -0.03 -0.44 -0.01 0.00 0.00 -0.07 0.01 0.23 37 1 0.01 0.01 -0.01 0.02 -0.05 -0.10 0.03 -0.07 -0.11 38 1 -0.09 -0.03 0.41 -0.07 -0.02 0.29 -0.07 -0.02 0.29 39 1 -0.08 0.22 0.24 -0.06 0.17 0.18 -0.06 0.23 0.19 40 1 -0.07 -0.03 0.31 -0.06 -0.02 0.26 -0.09 -0.01 0.37 41 1 -0.06 0.19 0.20 -0.05 0.16 0.17 -0.08 0.24 0.26 42 1 -0.06 0.02 -0.02 0.07 -0.02 0.01 -0.02 0.01 -0.04 43 1 -0.05 -0.04 0.01 0.00 0.04 0.01 0.05 -0.05 -0.09 106 107 108 A A A Frequencies -- 1561.1400 1606.4664 1625.5849 Red. masses -- 4.0262 6.5089 7.5828 Frc consts -- 5.7814 9.8970 11.8059 IR Inten -- 31.7506 0.4776 130.9287 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 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.06 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 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 -0.04 0.19 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.08 0.25 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 -0.02 0.00 0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.12 0.05 -0.13 16 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.26 -0.08 0.32 17 6 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.20 0.16 -0.25 18 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.22 0.04 -0.26 20 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.14 -0.20 0.17 21 6 0.04 0.04 -0.12 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.03 -0.04 0.12 0.02 0.01 -0.06 0.01 0.01 -0.04 23 6 -0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.01 -0.09 -0.01 -0.09 0.06 -0.00 0.00 0.02 25 6 -0.02 0.05 0.07 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 0.00 27 6 0.01 -0.03 -0.03 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 -0.02 -0.01 0.07 0.00 -0.31 0.08 0.00 -0.01 0.00 29 6 0.01 0.04 -0.07 0.02 0.15 -0.14 0.00 0.00 -0.00 30 6 0.01 -0.06 -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 -0.50 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.33 -0.37 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.35 -0.06 -0.44 35 1 0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.26 0.04 36 1 -0.06 0.01 0.19 0.02 -0.00 -0.07 0.02 0.01 -0.11 37 1 0.02 -0.05 -0.07 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.03 -0.01 0.15 0.10 -0.12 -0.37 0.00 -0.00 -0.01 39 1 -0.03 0.12 0.10 0.10 -0.20 -0.35 0.00 -0.01 -0.01 40 1 -0.05 -0.01 0.20 -0.07 0.10 0.24 -0.00 0.00 0.00 41 1 -0.04 0.13 0.14 -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 -0.05 0.01 -0.02 43 1 -0.02 0.09 0.12 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1660.1640 2341.6331 3106.3438 Red. masses -- 5.6739 12.6839 1.0655 Frc consts -- 9.2137 40.9769 6.0574 IR Inten -- 36.1581 190.8753 11.2031 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 -0.01 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -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 0.30 -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 0.01 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 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 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 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 0.38 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 -- 3152.9712 3198.5766 3213.7252 Red. masses -- 1.0882 1.1019 1.0885 Frc consts -- 6.3737 6.6424 6.6234 IR Inten -- 235.3462 0.5411 6.9111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 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 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 0.63 -0.47 0.61 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.01 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.03 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.19 0.21 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3218.8566 3227.7123 3233.1898 Red. masses -- 1.0902 1.0957 1.0888 Frc consts -- 6.6555 6.7254 6.7058 IR Inten -- 2.9762 13.7771 19.0077 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 0.04 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 -0.08 -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 0.01 0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.01 -0.04 0.05 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 -0.08 -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 0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.41 -0.01 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.90 0.10 37 1 0.00 0.00 -0.00 -0.01 -0.04 0.03 -0.00 -0.01 0.00 38 1 0.01 -0.06 -0.01 -0.07 0.60 0.09 0.00 -0.00 -0.00 39 1 0.01 0.05 -0.06 0.10 0.50 -0.59 -0.00 -0.00 0.00 40 1 -0.10 0.90 0.14 -0.00 0.01 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.25 0.29 0.01 0.05 -0.06 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 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 -- 3233.5013 3236.0432 3267.1253 Red. masses -- 1.0903 1.0943 1.0969 Frc consts -- 6.7163 6.7519 6.8981 IR Inten -- 0.4859 1.7194 6.5985 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 -0.08 -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 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 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 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.04 34 1 0.02 0.91 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 0.41 0.05 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.01 0.04 -0.05 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.04 -0.38 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.00 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 -- 3276.4887 3289.3743 3783.1047 Red. masses -- 1.0936 1.0995 1.0663 Frc consts -- 6.9171 7.0089 8.9914 IR Inten -- 23.9530 0.9028 46.7399 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 0.97 0.21 0.05 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 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 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 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 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5824.24186******************** X -0.20625 -0.68302 0.70068 Y 0.01544 0.71371 0.70027 Z 0.97838 -0.15524 0.13666 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01487 0.00277 0.00262 Rotational constants (GHZ): 0.30987 0.05780 0.05463 Zero-point vibrational energy 795502.7 (Joules/Mol) 190.12971 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.90 24.38 41.00 46.58 61.57 (Kelvin) 63.89 83.60 89.92 124.25 151.11 185.70 200.58 221.54 236.75 250.92 274.77 318.57 343.86 392.62 407.58 419.39 448.68 493.21 512.48 536.58 564.60 575.25 586.69 640.32 646.28 661.29 693.93 708.22 770.97 777.46 797.82 812.06 816.37 832.88 847.84 860.89 908.20 933.69 948.47 950.35 966.85 994.81 1000.42 1066.24 1068.73 1099.20 1131.31 1148.18 1168.03 1217.08 1219.64 1231.28 1237.45 1243.95 1255.15 1282.35 1290.52 1292.29 1329.84 1349.64 1399.16 1404.92 1429.85 1437.93 1469.68 1476.85 1487.07 1489.29 1571.76 1651.60 1671.13 1678.82 1692.09 1737.84 1743.26 1769.51 1776.26 1780.49 1786.74 1809.32 1825.67 1871.30 1893.23 1901.54 1913.14 1929.21 1948.46 1958.70 1964.74 1984.47 2028.87 2030.70 2083.55 2093.28 2108.47 2118.98 2142.24 2224.48 2239.51 2242.51 2246.13 2311.35 2338.85 2388.61 3369.09 4469.34 4536.42 4602.04 4623.83 4631.22 4643.96 4651.84 4652.29 4655.94 4700.66 4714.14 4732.68 5443.04 Zero-point correction= 0.302991 (Hartree/Particle) Thermal correction to Energy= 0.328141 Thermal correction to Enthalpy= 0.329085 Thermal correction to Gibbs Free Energy= 0.243739 Sum of electronic and zero-point Energies= -1754.444819 Sum of electronic and thermal Energies= -1754.419669 Sum of electronic and thermal Enthalpies= -1754.418725 Sum of electronic and thermal Free Energies= -1754.504070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.911 96.043 179.625 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.039 Vibrational 204.134 90.082 98.583 Vibration 1 0.593 1.986 7.366 Vibration 2 0.593 1.986 6.964 Vibration 3 0.593 1.984 5.931 Vibration 4 0.594 1.983 5.679 Vibration 5 0.595 1.980 5.125 Vibration 6 0.595 1.980 5.052 Vibration 7 0.596 1.974 4.521 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.741 Vibration 10 0.605 1.945 3.359 Vibration 11 0.612 1.924 2.960 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.622 Vibration 14 0.623 1.886 2.497 Vibration 15 0.627 1.874 2.388 Vibration 16 0.634 1.852 2.218 Vibration 17 0.648 1.808 1.947 Vibration 18 0.657 1.781 1.810 Vibration 19 0.676 1.723 1.578 Vibration 20 0.682 1.705 1.514 Vibration 21 0.687 1.690 1.465 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.590 1.199 Vibration 24 0.732 1.563 1.139 Vibration 25 0.744 1.528 1.068 Vibration 26 0.760 1.486 0.991 Vibration 27 0.766 1.471 0.963 Vibration 28 0.772 1.453 0.935 Vibration 29 0.804 1.372 0.811 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.340 0.767 Vibration 32 0.839 1.289 0.704 Vibration 33 0.848 1.267 0.678 Vibration 34 0.891 1.171 0.574 Vibration 35 0.895 1.161 0.565 Vibration 36 0.910 1.130 0.535 Vibration 37 0.920 1.108 0.515 Vibration 38 0.923 1.102 0.509 Vibration 39 0.935 1.077 0.487 Vibration 40 0.947 1.055 0.468 Vibration 41 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.772275-112 -112.112228 -258.147945 Total V=0 0.179399D+28 27.253821 62.754242 Vib (Bot) 0.819586-128 -128.086406 -294.929848 Vib (Bot) 1 0.149775D+02 1.175439 2.706549 Vib (Bot) 2 0.122270D+02 1.087320 2.503646 Vib (Bot) 3 0.726625D+01 0.861310 1.983240 Vib (Bot) 4 0.639492D+01 0.805835 1.855503 Vib (Bot) 5 0.483393D+01 0.684300 1.575659 Vib (Bot) 6 0.465741D+01 0.668145 1.538461 Vib (Bot) 7 0.355467D+01 0.550799 1.268261 Vib (Bot) 8 0.330333D+01 0.518953 1.194932 Vib (Bot) 9 0.238226D+01 0.376989 0.868048 Vib (Bot) 10 0.195217D+01 0.290517 0.668940 Vib (Bot) 11 0.157989D+01 0.198626 0.457354 Vib (Bot) 12 0.145880D+01 0.163996 0.377616 Vib (Bot) 13 0.131531D+01 0.119028 0.274071 Vib (Bot) 14 0.122685D+01 0.088792 0.204452 Vib (Bot) 15 0.115389D+01 0.062165 0.143141 Vib (Bot) 16 0.104761D+01 0.020201 0.046513 Vib (Bot) 17 0.892826D+00 -0.049233 -0.113364 Vib (Bot) 18 0.820810D+00 -0.085757 -0.197464 Vib (Bot) 19 0.707179D+00 -0.150471 -0.346471 Vib (Bot) 20 0.677504D+00 -0.169088 -0.389340 Vib (Bot) 21 0.655515D+00 -0.183417 -0.422334 Vib (Bot) 22 0.605709D+00 -0.217736 -0.501355 Vib (Bot) 23 0.540708D+00 -0.267038 -0.614877 Vib (Bot) 24 0.515881D+00 -0.287451 -0.661880 Vib (Bot) 25 0.487183D+00 -0.312308 -0.719115 Vib (Bot) 26 0.456708D+00 -0.340361 -0.783711 Vib (Bot) 27 0.445855D+00 -0.350807 -0.807762 Vib (Bot) 28 0.434599D+00 -0.361911 -0.833332 Vib (Bot) 29 0.386873D+00 -0.412431 -0.949658 Vib (Bot) 30 0.382022D+00 -0.417912 -0.962278 Vib (Bot) 31 0.370180D+00 -0.431587 -0.993766 Vib (Bot) 32 0.346076D+00 -0.460828 -1.061096 Vib (Bot) 33 0.336182D+00 -0.473426 -1.090103 Vib (Bot) 34 0.296830D+00 -0.527492 -1.214595 Vib (Bot) 35 0.293103D+00 -0.532980 -1.227232 Vib (Bot) 36 0.281780D+00 -0.550091 -1.266630 Vib (Bot) 37 0.274186D+00 -0.561954 -1.293948 Vib (Bot) 38 0.271938D+00 -0.565530 -1.302180 Vib (Bot) 39 0.263532D+00 -0.579167 -1.333581 Vib (Bot) 40 0.256182D+00 -0.591452 -1.361869 Vib (Bot) 41 0.249977D+00 -0.602099 -1.386384 Vib (V=0) 0.190390D+12 11.279644 25.972339 Vib (V=0) 1 0.154858D+02 1.189935 2.739926 Vib (V=0) 2 0.127372D+02 1.105074 2.544527 Vib (V=0) 3 0.778343D+01 0.891171 2.051998 Vib (V=0) 4 0.691443D+01 0.839757 1.933611 Vib (V=0) 5 0.535972D+01 0.729142 1.678911 Vib (V=0) 6 0.518418D+01 0.714680 1.645611 Vib (V=0) 7 0.408966D+01 0.611687 1.408461 Vib (V=0) 8 0.384096D+01 0.584440 1.345723 Vib (V=0) 9 0.293416D+01 0.467484 1.076422 Vib (V=0) 10 0.251518D+01 0.400569 0.922345 Vib (V=0) 11 0.215712D+01 0.333874 0.768774 Vib (V=0) 12 0.204211D+01 0.310079 0.713984 Vib (V=0) 13 0.190714D+01 0.280382 0.645604 Vib (V=0) 14 0.182483D+01 0.261222 0.601485 Vib (V=0) 15 0.175756D+01 0.244911 0.563929 Vib (V=0) 16 0.166081D+01 0.220321 0.507308 Vib (V=0) 17 0.152330D+01 0.182785 0.420878 Vib (V=0) 18 0.146111D+01 0.164682 0.379195 Vib (V=0) 19 0.136608D+01 0.135478 0.311949 Vib (V=0) 20 0.134203D+01 0.127762 0.294182 Vib (V=0) 21 0.132444D+01 0.122032 0.280989 Vib (V=0) 22 0.128542D+01 0.109045 0.251085 Vib (V=0) 23 0.123645D+01 0.092178 0.212248 Vib (V=0) 24 0.121842D+01 0.085798 0.197558 Vib (V=0) 25 0.119810D+01 0.078494 0.180739 Vib (V=0) 26 0.117719D+01 0.070845 0.163128 Vib (V=0) 27 0.116992D+01 0.068154 0.156931 Vib (V=0) 28 0.116248D+01 0.065384 0.150553 Vib (V=0) 29 0.113220D+01 0.053921 0.124159 Vib (V=0) 30 0.112924D+01 0.052785 0.121543 Vib (V=0) 31 0.112212D+01 0.050039 0.115220 Vib (V=0) 32 0.110809D+01 0.044574 0.102634 Vib (V=0) 33 0.110251D+01 0.042383 0.097589 Vib (V=0) 34 0.108147D+01 0.034015 0.078322 Vib (V=0) 35 0.107958D+01 0.033254 0.076569 Vib (V=0) 36 0.107393D+01 0.030977 0.071328 Vib (V=0) 37 0.107024D+01 0.029483 0.067887 Vib (V=0) 38 0.106917D+01 0.029045 0.066879 Vib (V=0) 39 0.106520D+01 0.027430 0.063161 Vib (V=0) 40 0.106181D+01 0.026046 0.059974 Vib (V=0) 41 0.105901D+01 0.024899 0.057332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277444D+08 7.443175 17.138545 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000331 -0.000000097 -0.000000267 2 9 -0.000000681 0.000001029 0.000000276 3 9 0.000000203 0.000000012 0.000000106 4 8 -0.000000541 0.000000075 -0.000000227 5 1 -0.000000586 0.000000272 -0.000000126 6 7 -0.000000914 -0.000000079 -0.000000492 7 7 -0.000000408 -0.000000106 -0.000000293 8 7 -0.000000478 -0.000000182 -0.000000327 9 7 0.000000247 -0.000000085 0.000000019 10 7 0.000001358 -0.000000443 0.000000433 11 6 -0.000000671 -0.000000073 -0.000000380 12 6 -0.000000770 -0.000000164 -0.000000500 13 6 -0.000000261 -0.000000223 -0.000000256 14 6 -0.000000259 0.000000046 -0.000000123 15 6 -0.000000267 0.000000412 0.000000021 16 6 -0.000000436 0.000000560 0.000000145 17 6 -0.000000439 0.000000758 0.000000246 18 6 -0.000000133 0.000000902 0.000000424 19 6 0.000000103 0.000000365 0.000000406 20 6 0.000000041 0.000000370 0.000000214 21 6 0.000000010 -0.000000015 -0.000000049 22 6 -0.000000014 -0.000000058 -0.000000046 23 6 -0.000000131 -0.000000173 -0.000000118 24 6 0.000000173 -0.000000198 0.000000034 25 6 0.000000437 -0.000000221 0.000000073 26 6 0.000000382 -0.000000313 0.000000037 27 6 0.000000616 -0.000000301 0.000000116 28 6 0.000000909 -0.000000324 0.000000279 29 6 0.000000960 -0.000000316 0.000000359 30 6 0.000000723 -0.000000200 0.000000245 31 6 0.000001190 -0.000000441 0.000000247 32 1 -0.000000696 -0.000000021 -0.000000356 33 1 -0.000000890 -0.000000182 -0.000000555 34 1 -0.000000687 0.000000561 -0.000000010 35 1 -0.000000157 0.000000990 0.000000520 36 1 0.000000220 -0.000000035 0.000000091 37 1 -0.000000224 -0.000000212 -0.000000210 38 1 0.000000165 -0.000000324 -0.000000111 39 1 0.000000587 -0.000000413 0.000000039 40 1 0.000001198 -0.000000279 0.000000425 41 1 0.000000770 -0.000000171 0.000000272 42 1 -0.000000029 -0.000000292 -0.000000191 43 1 -0.000000283 -0.000000411 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000135 RMS 0.000000019 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 --- 0.00065 0.00271 0.00378 0.00514 0.00674 Eigenvalues --- 0.00781 0.01103 0.01310 0.01512 0.01572 Eigenvalues --- 0.01661 0.01679 0.01743 0.01843 0.01872 Eigenvalues --- 0.02070 0.02089 0.02302 0.02314 0.02340 Eigenvalues --- 0.02442 0.02620 0.02650 0.02714 0.02737 Eigenvalues --- 0.02770 0.02869 0.03094 0.03266 0.03484 Eigenvalues --- 0.03697 0.04266 0.04336 0.04683 0.05189 Eigenvalues --- 0.05728 0.05793 0.06430 0.06433 0.07132 Eigenvalues --- 0.07256 0.07867 0.08342 0.09884 0.10789 Eigenvalues --- 0.10954 0.11111 0.11387 0.11475 0.11768 Eigenvalues --- 0.11910 0.11989 0.12057 0.12581 0.12875 Eigenvalues --- 0.13255 0.15141 0.15693 0.15728 0.16073 Eigenvalues --- 0.17612 0.17750 0.17878 0.18204 0.19174 Eigenvalues --- 0.19464 0.19560 0.19853 0.20334 0.21199 Eigenvalues --- 0.21858 0.22595 0.23314 0.23563 0.24904 Eigenvalues --- 0.25968 0.26971 0.27232 0.27457 0.28728 Eigenvalues --- 0.29552 0.30658 0.31428 0.33597 0.33622 Eigenvalues --- 0.34523 0.34807 0.35043 0.35605 0.36095 Eigenvalues --- 0.36365 0.36498 0.36850 0.36877 0.37093 Eigenvalues --- 0.37186 0.37346 0.37364 0.37827 0.37977 Eigenvalues --- 0.38137 0.38433 0.38688 0.40459 0.41883 Eigenvalues --- 0.42274 0.42412 0.43067 0.43685 0.45196 Eigenvalues --- 0.45972 0.45982 0.46747 0.47813 0.49438 Eigenvalues --- 0.50784 0.51504 0.51614 0.51836 0.52559 Eigenvalues --- 0.54951 0.60478 1.23980 Angle between quadratic step and forces= 82.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38262 0.00000 0.00000 0.00000 0.00000 3.38262 R2 3.20796 0.00000 0.00000 0.00000 0.00000 3.20796 R3 2.56191 0.00000 0.00000 -0.00000 -0.00000 2.56191 R4 2.61153 -0.00000 0.00000 -0.00000 -0.00000 2.61153 R5 1.83143 -0.00000 0.00000 -0.00000 -0.00000 1.83143 R6 2.68267 0.00000 0.00000 -0.00000 -0.00000 2.68267 R7 2.57949 -0.00000 0.00000 -0.00000 -0.00000 2.57949 R8 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R9 2.57727 0.00000 0.00000 0.00000 0.00000 2.57727 R10 2.50201 -0.00000 0.00000 -0.00000 -0.00000 2.50201 R11 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R12 2.73904 0.00000 0.00000 0.00000 0.00000 2.73904 R13 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R14 2.54095 0.00000 0.00000 0.00000 0.00000 2.54095 R15 2.19922 0.00000 0.00000 0.00000 0.00000 2.19922 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94644 -0.00000 0.00000 -0.00000 -0.00000 2.94644 R19 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R20 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R21 2.97223 0.00000 0.00000 0.00000 0.00000 2.97223 R22 2.80615 0.00000 0.00000 -0.00000 -0.00000 2.80615 R23 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62708 0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R27 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R28 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R29 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R30 2.58825 -0.00000 0.00000 -0.00000 -0.00000 2.58825 R31 2.61509 0.00000 0.00000 0.00000 0.00000 2.61509 R32 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R33 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R34 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R35 2.78901 0.00000 0.00000 0.00000 0.00000 2.78901 R36 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R37 2.65688 0.00000 0.00000 0.00000 0.00000 2.65688 R38 2.62443 0.00000 0.00000 0.00000 0.00000 2.62443 R39 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R40 2.65518 -0.00000 0.00000 -0.00000 -0.00000 2.65518 R41 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R42 2.65642 -0.00000 0.00000 -0.00000 -0.00000 2.65642 R43 2.70773 -0.00000 0.00000 -0.00000 -0.00000 2.70773 R44 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R45 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R46 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A1 1.55048 0.00000 0.00000 0.00000 0.00000 1.55048 A2 1.90733 -0.00000 0.00000 0.00000 0.00000 1.90733 A3 1.78909 0.00000 0.00000 0.00000 0.00000 1.78909 A4 1.78520 -0.00000 0.00000 -0.00000 -0.00000 1.78520 A5 1.91136 -0.00000 0.00000 -0.00000 -0.00000 1.91136 A6 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A7 2.25925 0.00000 0.00000 -0.00000 -0.00000 2.25925 A8 1.96433 0.00000 0.00000 0.00000 0.00000 1.96433 A9 2.01135 0.00000 0.00000 0.00000 0.00000 2.01135 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21403 0.00000 0.00000 0.00000 0.00000 2.21403 A14 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A15 1.96809 0.00000 0.00000 -0.00000 -0.00000 1.96809 A16 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A17 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A18 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A19 1.88309 0.00000 0.00000 -0.00000 -0.00000 1.88309 A20 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A21 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 A22 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A23 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A24 1.93508 -0.00000 0.00000 0.00000 0.00000 1.93508 A25 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A26 1.86349 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00904 A46 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A47 2.19321 0.00000 0.00000 0.00000 0.00000 2.19321 A48 2.12792 0.00000 0.00000 0.00000 0.00000 2.12793 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23239 0.00000 0.00000 0.00000 0.00000 2.23239 A52 1.99683 -0.00000 0.00000 -0.00000 -0.00000 1.99683 A53 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A54 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A57 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A58 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A59 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A63 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A64 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A65 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A66 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A67 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A72 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A74 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08761 0.00000 0.00000 0.00000 0.00000 3.08761 D3 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D4 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D5 -2.91121 -0.00000 0.00000 -0.00000 -0.00000 -2.91121 D6 -0.81238 0.00000 0.00000 0.00000 0.00000 -0.81238 D7 1.27860 -0.00000 0.00000 -0.00000 -0.00000 1.27860 D8 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D10 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D11 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D12 -0.00309 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D13 -3.12061 0.00000 0.00000 0.00000 0.00000 -3.12061 D14 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D15 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D16 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00484 D17 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D18 3.11972 -0.00000 0.00000 -0.00000 -0.00000 3.11972 D19 -0.02145 -0.00000 0.00000 -0.00000 -0.00000 -0.02145 D20 1.79193 -0.00000 0.00000 -0.00000 -0.00000 1.79193 D21 -0.32404 -0.00000 0.00000 -0.00000 -0.00000 -0.32405 D22 -2.39877 -0.00000 0.00000 -0.00000 -0.00000 -2.39877 D23 -1.32028 -0.00000 0.00000 -0.00000 -0.00000 -1.32028 D24 2.84693 -0.00000 0.00000 -0.00000 -0.00000 2.84693 D25 0.77221 -0.00000 0.00000 -0.00000 -0.00000 0.77221 D26 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08575 -0.00000 0.00000 -0.00000 -0.00000 -3.08575 D28 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D29 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D30 1.12817 0.00000 0.00000 -0.00000 -0.00000 1.12816 D31 -0.98155 -0.00000 0.00000 -0.00000 -0.00000 -0.98155 D32 -3.04444 0.00000 0.00000 -0.00000 -0.00000 -3.04444 D33 -3.06269 -0.00000 0.00000 -0.00000 -0.00000 -3.06269 D34 1.11078 -0.00000 0.00000 -0.00000 -0.00000 1.11078 D35 -0.95212 0.00000 0.00000 0.00000 0.00000 -0.95212 D36 -0.97685 0.00000 0.00000 -0.00000 -0.00000 -0.97685 D37 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13373 0.00000 0.00000 0.00000 0.00000 1.13373 D39 -0.04044 0.00000 0.00000 0.00000 0.00000 -0.04044 D40 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D41 1.99655 0.00000 0.00000 0.00000 0.00000 1.99655 D42 -1.09274 0.00000 0.00000 0.00000 0.00000 -1.09273 D43 -2.18436 0.00000 0.00000 0.00000 0.00000 -2.18436 D44 1.00953 0.00000 0.00000 0.00000 0.00000 1.00953 D45 0.12361 -0.00000 0.00000 -0.00000 -0.00000 0.12360 D46 -3.01612 -0.00000 0.00000 -0.00000 -0.00000 -3.01612 D47 -1.91166 -0.00000 0.00000 -0.00000 -0.00000 -1.91166 D48 1.23180 -0.00000 0.00000 -0.00000 -0.00000 1.23180 D49 2.26537 -0.00000 0.00000 -0.00000 -0.00000 2.26537 D50 -0.87435 -0.00000 0.00000 -0.00000 -0.00000 -0.87435 D51 -3.11089 -0.00000 0.00000 -0.00000 -0.00000 -3.11089 D52 -0.02493 -0.00000 0.00000 -0.00000 -0.00000 -0.02493 D53 -0.01961 -0.00000 0.00000 0.00000 0.00000 -0.01961 D54 3.06634 -0.00000 0.00000 -0.00000 -0.00000 3.06634 D55 0.05218 0.00000 0.00000 0.00000 0.00000 0.05218 D56 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D57 -3.03823 0.00000 0.00000 0.00000 0.00000 -3.03823 D58 0.06177 0.00000 0.00000 0.00000 0.00000 0.06177 D59 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D60 -0.04978 0.00000 0.00000 -0.00000 -0.00000 -0.04978 D61 0.05606 0.00000 0.00000 0.00000 0.00000 0.05606 D62 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D63 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D64 0.07930 -0.00000 0.00000 0.00000 0.00000 0.07930 D65 0.07842 -0.00000 0.00000 0.00000 0.00000 0.07842 D66 -3.00934 0.00000 0.00000 0.00000 0.00000 -3.00934 D67 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D68 3.04889 -0.00000 0.00000 -0.00000 -0.00000 3.04889 D69 3.06568 -0.00000 0.00000 -0.00000 -0.00000 3.06568 D70 -0.03341 0.00000 0.00000 0.00000 0.00000 -0.03341 D71 0.06670 0.00000 0.00000 0.00000 0.00000 0.06670 D72 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12684 D73 -3.07674 -0.00000 0.00000 0.00000 0.00000 -3.07674 D74 0.01290 0.00000 0.00000 0.00000 0.00000 0.01291 D75 0.00476 -0.00000 0.00000 -0.00000 -0.00000 0.00476 D76 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D77 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D78 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D79 -3.09386 -0.00000 0.00000 -0.00001 -0.00001 -3.09387 D80 0.04791 -0.00000 0.00000 -0.00001 -0.00001 0.04790 D81 0.05720 -0.00000 0.00000 -0.00001 -0.00001 0.05719 D82 -3.08421 -0.00000 0.00000 -0.00001 -0.00001 -3.08422 D83 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D85 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D86 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D90 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D105 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.432113D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.79 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6976 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,20) 1.382 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4196 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.324 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.324 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4494 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3456 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3446 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1638 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5592 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0923 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5728 -DE/DX = 0.0 ! ! R22 R(14,21) 1.485 -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) 1.3902 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3992 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3851 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3696 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3838 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4057 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0807 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.406 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3888 -DE/DX = 0.0 ! ! R39 R(26,38) 1.084 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.084 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4057 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.388 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.836 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2821 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5075 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2845 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5129 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0244 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4453 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5477 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2418 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2021 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5547 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8547 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6926 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7635 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4949 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1425 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.861 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8931 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.663 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9234 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8146 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0119 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8719 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.5245 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7701 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1857 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8006 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9485 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9694 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2874 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6684 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2297 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6338 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0693 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3831 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5333 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0071 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.7516 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.4937 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7711 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.6925 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2312 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6591 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1097 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3594 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6618 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9211 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.844 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2484 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9066 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4099 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.202 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3861 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6168 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3892 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.994 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7249 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7445 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5302 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8082 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2428 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.949 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9324 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9843 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0833 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.798 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9142 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2878 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7424 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1413 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1163 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9879 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9908 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3613 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9072 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0508 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7121 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.7999 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.5459 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.2583 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1331 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7184 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2407 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7338 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1771 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7979 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0263 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5665 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2773 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6985 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7468 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.229 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.6699 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.5665 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.4393 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6467 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.117 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2442 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5849 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8005 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5578 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9281 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.6391 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2386 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4337 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.4795 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6428 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5522 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.9693 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.847 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9579 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3171 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3204 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.3942 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6091 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1547 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.842 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.082 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.811 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.5303 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5767 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.7963 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.0967 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2407 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.4286 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1238 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.6883 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9896 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3932 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.078 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.5392 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8592 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.8524 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2123 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.781 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5408 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5434 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.4933 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4224 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0804 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6883 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6505 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.9145 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8215 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.155 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2841 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7394 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2728 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7577 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3564 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1285 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2657 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7444 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.277 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7129 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8731 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3644 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1168 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6457 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8835 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0558 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1066 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9541 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0411 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9605 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7265 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1928 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0463 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9801 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8732 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1003 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0564 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9718 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.97 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0018 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9595 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9509 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0122 -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 0.454250D+01 0.115459D+02 0.385129D+02 x 0.693518D-01 0.176275D+00 0.587989D+00 y -0.367310D+01 -0.933610D+01 -0.311419D+02 z 0.267167D+01 0.679071D+01 0.226514D+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 0.598934D+03 0.887528D+02 0.987508D+02 aniso 0.893119D+03 0.132347D+03 0.147256D+03 xx 0.219295D+03 0.324961D+02 0.361568D+02 yx -0.599170D+02 -0.887879D+01 -0.987899D+01 yy 0.491385D+03 0.728157D+02 0.810184D+02 zx 0.118618D+02 0.175774D+01 0.195575D+01 zy -0.256192D+03 -0.379638D+02 -0.422404D+02 zz 0.108612D+04 0.160947D+03 0.179077D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.97057029 17.76991776 0.50950446 9 -0.59723545 10.37924879 -9.85054606 9 5.50786055 18.70278310 -10.12304272 8 5.00737661 14.28631472 -3.39777387 1 3.21270634 13.99773192 -3.17415321 7 9.96075460 9.33607833 -7.26162476 7 9.42113545 12.96809850 -9.48321390 7 8.99874164 13.36727890 -6.97232469 7 3.37421002 21.98489666 -2.00644514 7 -0.44105393 34.62363905 3.77714471 6 9.98849527 10.53209760 -9.54691030 6 9.32471171 11.17880321 -5.69335257 6 8.25890750 15.83419256 -6.03993717 6 5.38269491 16.00446818 -5.42355752 6 3.74639707 15.28616615 -7.79857416 6 2.23371303 13.11241855 -7.76548860 6 0.86085764 12.48474886 -9.91556832 6 0.85475626 14.01312398 -12.07316070 6 2.40649348 16.12064473 -12.10941309 6 3.83298686 16.70125746 -10.02926419 6 4.68085411 18.62889087 -4.72048411 6 3.99912309 19.54689700 -2.36863246 6 3.12716054 20.44076848 2.07354748 6 2.89918241 22.51702897 0.43232829 6 2.18548142 25.10435985 1.19055960 6 1.78111003 25.74781509 3.73514219 6 1.10564675 28.19267618 4.40895173 6 0.82320661 30.04889049 2.53153772 6 1.22656403 29.42639667 -0.01922372 6 1.90068949 26.97719809 -0.67233566 6 0.12572653 32.57341292 3.21865119 1 10.44983606 9.58695487 -11.29907177 1 9.08035732 11.03633017 -3.67269046 1 2.16917630 11.85039404 -6.15670533 1 -0.43816117 13.54637472 -13.60487286 1 4.69454277 20.01850470 -6.22550680 1 2.82381264 20.39824044 4.09267654 1 1.99649205 24.34892134 5.21602788 1 0.79851533 28.67310285 6.37650156 1 1.00931681 30.85935484 -1.46735551 1 2.21267886 26.48650397 -2.63502548 1 8.74600378 17.21184788 -7.48409779 1 9.30408389 16.24454703 -4.30785675 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.454250D+01 0.115459D+02 0.385129D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.454250D+01 0.115459D+02 0.385129D+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 0.598934D+03 0.887528D+02 0.987508D+02 aniso 0.893119D+03 0.132347D+03 0.147256D+03 xx 0.218281D+03 0.323458D+02 0.359896D+02 yx -0.344249D+02 -0.510125D+01 -0.567590D+01 yy 0.636094D+03 0.942594D+02 0.104878D+03 zx 0.415800D+02 0.616152D+01 0.685561D+01 zy 0.361720D+03 0.536013D+02 0.596395D+02 zz 0.942426D+03 0.139653D+03 0.155385D+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,2.1780396228,5.3303279 607,7.7301882468\F,-0.352885795,7.4437578766,1.3802323396\F,2.90935494 58,10.1766978731,4.8077116482\O,2.6807162588,5.9220130705,5.0151052036 \H,1.7317766126,5.7291045072,4.9757195953\N,5.2499670557,6.0546441341, 1.6543281661\N,4.9614466031,8.133731223,2.5213801038\N,4.7598860243,7. 1818623733,3.4770786934\N,1.859517292,7.7166203079,8.7555293375\N,-0.0 604215131,9.1607542931,15.9944896073\C,5.2511013539,7.4049612395,1.454 6147537\C,4.9336873339,5.9546337403,2.9360649919\C,4.3861206037,7.5478 362816,4.8288325215\C,2.8699980618,7.325267184,5.1167694377\C,1.982090 8598,8.1111814018,4.0834405048\C,1.1730560385,7.4140854168,3.175819404 9\C,0.4267262228,8.1330485592,2.2491517502\C,0.4123535014,9.5320537339 ,2.2316684064\C,1.241753331,10.2100481478,3.1096501029\C,2.0157044376, 9.5065793692,3.9939839332\C,2.5151301579,7.8385547935,6.4642432242\C,2 .1772036764,7.1151881397,7.5945427572\C,1.7554145072,5.489080739,9.366 6365448\C,1.6300724551,6.8367827531,9.7460978661\C,1.2692223817,7.3148 725182,11.0949631038\C,1.0784744868,6.4247065018,12.1655270913\C,0.736 5878665,6.8947246344,13.4268459719\C,0.5796165861,8.274766339,13.63907 80184\C,0.7698642943,9.1740976564,12.5755684686\C,1.1111924501,8.69386 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OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 2 hours 42 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 40 minutes 34.0 seconds. File lengths (MBytes): RWF= 1456 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 14:41:46 2023.