Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_opt_n-octanol.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-4886.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 4888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Dec-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=n-octanol) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,70=2101,71=1,72=25,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=25,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-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 -2.98204 7.95331 6.68285 F -2.04596 10.80179 2.77576 F 2.34412 9.40912 -0.12326 O 1.10024 8.43757 4.41423 N 1.1341 11.20386 5.10458 N 2.10861 10.90669 6.00814 N 2.77539 12.59455 4.63966 N -0.48322 7.37785 6.50081 N 3.76553 4.21424 12.03338 C 3.06234 11.76632 5.68407 C 1.55796 12.20796 4.30118 C -0.10405 10.44996 5.08683 C -0.05385 9.20213 4.14495 C -1.34795 8.32703 4.36357 C -1.36159 7.09158 3.43854 C -1.46344 7.87972 5.80223 C -2.1927 7.25787 8.05412 C -0.86682 7.02366 7.78466 C 2.98568 4.69485 11.31597 C 0.12412 6.43674 8.70449 C -0.12574 6.3416 10.08477 C 0.80523 5.77123 10.94184 C 2.02213 5.28433 10.43415 C 2.28603 5.38329 9.05828 C 1.34649 5.95306 8.20813 C 0.04757 9.65826 2.68608 C 1.16423 9.31951 1.9134 C 1.25724 9.75283 0.5962 C 0.27142 10.52604 -0.00461 C -0.84685 10.87316 0.75273 C -0.93624 10.4379 2.06777 H 3.99801 11.80307 6.22561 H 0.95333 12.61939 3.50453 H 0.99363 8.06417 5.31256 H -2.2168 8.94941 4.13107 H -2.74403 7.04366 8.95815 H -1.04956 6.73351 10.49901 H 0.60316 5.70607 12.00596 H 3.22589 5.01102 8.66388 H 1.5512 6.02274 7.14604 H 1.95607 8.72411 2.34869 H 0.38212 10.84521 -1.03509 H -1.64967 11.47427 0.33934 H -0.91901 11.11336 4.79022 H -0.27422 10.12715 6.11512 H -0.46965 6.48326 3.6072 H -2.24694 6.47813 3.63361 H -1.38087 7.39647 2.38857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.757 estimate D2E/DX2 ! ! R2 R(1,17) 1.7283 estimate D2E/DX2 ! ! R3 R(2,31) 1.3657 estimate D2E/DX2 ! ! R4 R(3,28) 1.348 estimate D2E/DX2 ! ! R5 R(4,13) 1.4103 estimate D2E/DX2 ! ! R6 R(4,34) 0.9787 estimate D2E/DX2 ! ! R7 R(5,6) 1.3618 estimate D2E/DX2 ! ! R8 R(5,11) 1.354 estimate D2E/DX2 ! ! R9 R(5,12) 1.4497 estimate D2E/DX2 ! ! R10 R(6,10) 1.3242 estimate D2E/DX2 ! ! R11 R(7,10) 1.3635 estimate D2E/DX2 ! ! R12 R(7,11) 1.3214 estimate D2E/DX2 ! ! R13 R(8,16) 1.3041 estimate D2E/DX2 ! ! R14 R(8,18) 1.386 estimate D2E/DX2 ! ! R15 R(9,19) 1.1635 estimate D2E/DX2 ! ! R16 R(10,32) 1.0817 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5642 estimate D2E/DX2 ! ! R19 R(12,44) 1.0919 estimate D2E/DX2 ! ! R20 R(12,45) 1.0911 estimate D2E/DX2 ! ! R21 R(13,14) 1.5774 estimate D2E/DX2 ! ! R22 R(13,26) 1.5319 estimate D2E/DX2 ! ! R23 R(14,15) 1.5434 estimate D2E/DX2 ! ! R24 R(14,16) 1.511 estimate D2E/DX2 ! ! R25 R(14,35) 1.0938 estimate D2E/DX2 ! ! R26 R(15,46) 1.0927 estimate D2E/DX2 ! ! R27 R(15,47) 1.0946 estimate D2E/DX2 ! ! R28 R(15,48) 1.0935 estimate D2E/DX2 ! ! R29 R(17,18) 1.3731 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4739 estimate D2E/DX2 ! ! R32 R(19,23) 1.433 estimate D2E/DX2 ! ! R33 R(20,21) 1.4059 estimate D2E/DX2 ! ! R34 R(20,25) 1.4052 estimate D2E/DX2 ! ! R35 R(21,22) 1.388 estimate D2E/DX2 ! ! R36 R(21,37) 1.0857 estimate D2E/DX2 ! ! R37 R(22,23) 1.4056 estimate D2E/DX2 ! ! R38 R(22,38) 1.0851 estimate D2E/DX2 ! ! R39 R(23,24) 1.4044 estimate D2E/DX2 ! ! R40 R(24,25) 1.3893 estimate D2E/DX2 ! ! R41 R(24,39) 1.0851 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3995 estimate D2E/DX2 ! ! R44 R(26,31) 1.3993 estimate D2E/DX2 ! ! R45 R(27,28) 1.3898 estimate D2E/DX2 ! ! R46 R(27,41) 1.0821 estimate D2E/DX2 ! ! R47 R(28,29) 1.3895 estimate D2E/DX2 ! ! R48 R(29,30) 1.3945 estimate D2E/DX2 ! ! R49 R(29,42) 1.0844 estimate D2E/DX2 ! ! R50 R(30,31) 1.3881 estimate D2E/DX2 ! ! R51 R(30,43) 1.0848 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2018 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.035 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.3606 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3861 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.2208 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2024 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2627 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.7383 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4796 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.5016 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0171 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.6939 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9707 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3338 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.2542 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9545 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9921 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1859 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6615 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.624 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1066 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.1287 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8026 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.4373 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.7575 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.5781 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.6079 estimate D2E/DX2 ! ! A28 A(13,14,16) 111.0316 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.852 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4504 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.7272 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.0666 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.2363 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4224 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6362 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7056 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5302 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2466 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.4085 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.0639 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.5065 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7282 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.7066 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5486 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9194 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.5883 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4868 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3411 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.0971 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5614 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.9849 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0925 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.913 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0003 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3519 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6457 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1566 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3633 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4799 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0866 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6469 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2664 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8839 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2291 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.886 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.4334 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6947 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.8641 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0794 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6656 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.254 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7067 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8921 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4012 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2056 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.148 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6463 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2164 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6311 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1525 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3856 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.381 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2332 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8872 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1619 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0385 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.3641 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.387 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.252 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.8797 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.8906 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.0045 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.1719 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 178.305 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.2849 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.8545 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -178.1758 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.2547 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.2003 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.7959 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 30.0723 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 87.4928 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -35.511 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -152.2346 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.011 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5152 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1527 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6709 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.256 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8077 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3226 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.6799 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6382 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.96 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.1446 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.3356 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2809 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.5345 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -68.2021 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 52.9825 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5022 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.8076 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.6054 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.1721 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.0212 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5658 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6567 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 57.9977 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.5893 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.3668 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.426 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.624 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9161 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0339 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2507 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.7993 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.6488 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.7807 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4019 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.6667 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.4652 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2826 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.4938 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.3744 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.443 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.5616 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.2173 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.7829 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.4382 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.469 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.3098 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6534 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7848 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8504 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2811 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.51 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -14.7308 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.403 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.3562 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1286 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.0121 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6341 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.2251 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2836 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3527 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4822 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8815 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3249 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.795 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.5476 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9226 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9987 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1455 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5248 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3284 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8521 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0381 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2951 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8147 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0234 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6573 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8661 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2322 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.1098 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5347 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1003 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5442 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8121 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.0596 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7973 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0745 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9202 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0617 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4374 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5806 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9916 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0895 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0098 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0375 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9683 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9551 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.114 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8686 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0056 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1988 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281379 0.0714756 0.0646385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1099694527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 439. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1117 589. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44183476 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93190 -24.72335 -24.71211 -19.15418 -14.42626 Alpha occ. eigenvalues -- -14.36129 -14.35822 -14.34424 -14.32985 -10.28437 Alpha occ. eigenvalues -- -10.28034 -10.27757 -10.27428 -10.25638 -10.24638 Alpha occ. eigenvalues -- -10.24076 -10.24071 -10.24026 -10.23562 -10.23488 Alpha occ. eigenvalues -- -10.22744 -10.22340 -10.22138 -10.21885 -10.21820 Alpha occ. eigenvalues -- -10.21252 -10.21197 -10.21014 -10.20898 -10.20631 Alpha occ. eigenvalues -- -10.18721 -7.99304 -5.95687 -5.95323 -5.95040 Alpha occ. eigenvalues -- -1.23011 -1.22451 -1.08022 -1.03933 -0.98482 Alpha occ. eigenvalues -- -0.91557 -0.90825 -0.88152 -0.87991 -0.84679 Alpha occ. eigenvalues -- -0.82731 -0.81563 -0.80250 -0.77955 -0.76896 Alpha occ. eigenvalues -- -0.75927 -0.74298 -0.73447 -0.67769 -0.66384 Alpha occ. eigenvalues -- -0.64846 -0.63545 -0.63061 -0.62674 -0.60837 Alpha occ. eigenvalues -- -0.59745 -0.59482 -0.56448 -0.56246 -0.54562 Alpha occ. eigenvalues -- -0.53987 -0.53711 -0.52410 -0.51717 -0.50082 Alpha occ. eigenvalues -- -0.49271 -0.48244 -0.47875 -0.47304 -0.46549 Alpha occ. eigenvalues -- -0.46389 -0.46205 -0.45249 -0.44541 -0.44287 Alpha occ. eigenvalues -- -0.43943 -0.43558 -0.43262 -0.42866 -0.42580 Alpha occ. eigenvalues -- -0.41932 -0.41103 -0.40490 -0.40328 -0.38675 Alpha occ. eigenvalues -- -0.38547 -0.38139 -0.38035 -0.37396 -0.37014 Alpha occ. eigenvalues -- -0.36575 -0.35896 -0.35464 -0.35105 -0.34401 Alpha occ. eigenvalues -- -0.33824 -0.33432 -0.30431 -0.30299 -0.29237 Alpha occ. eigenvalues -- -0.28868 -0.28709 -0.28382 -0.27411 -0.26895 Alpha occ. eigenvalues -- -0.26295 -0.24640 -0.23582 Alpha virt. eigenvalues -- -0.06868 -0.03870 -0.02570 -0.01967 -0.00658 Alpha virt. eigenvalues -- 0.00272 0.00512 0.02752 0.02836 0.04908 Alpha virt. eigenvalues -- 0.07361 0.08015 0.09197 0.09717 0.09998 Alpha virt. eigenvalues -- 0.11288 0.11771 0.12537 0.12763 0.13344 Alpha virt. eigenvalues -- 0.14287 0.14355 0.14644 0.15039 0.16005 Alpha virt. eigenvalues -- 0.16123 0.16469 0.17009 0.17094 0.17232 Alpha virt. eigenvalues -- 0.17681 0.18636 0.19013 0.19802 0.20447 Alpha virt. eigenvalues -- 0.21723 0.22025 0.22177 0.22670 0.23867 Alpha virt. eigenvalues -- 0.24225 0.24991 0.25766 0.26027 0.26943 Alpha virt. eigenvalues -- 0.28044 0.29358 0.29474 0.30369 0.30932 Alpha virt. eigenvalues -- 0.31956 0.32360 0.33164 0.34021 0.35528 Alpha virt. eigenvalues -- 0.36091 0.37702 0.38083 0.38964 0.39469 Alpha virt. eigenvalues -- 0.41919 0.42562 0.43519 0.45760 0.46919 Alpha virt. eigenvalues -- 0.47754 0.48340 0.48966 0.49643 0.50243 Alpha virt. eigenvalues -- 0.50697 0.51643 0.52050 0.52248 0.52787 Alpha virt. eigenvalues -- 0.53520 0.53631 0.54053 0.54808 0.55059 Alpha virt. eigenvalues -- 0.55548 0.56031 0.56317 0.57117 0.57312 Alpha virt. eigenvalues -- 0.57522 0.57716 0.57977 0.58611 0.58942 Alpha virt. eigenvalues -- 0.58991 0.59535 0.59730 0.60770 0.61236 Alpha virt. eigenvalues -- 0.62140 0.62408 0.63379 0.64187 0.64419 Alpha virt. eigenvalues -- 0.64700 0.64975 0.65132 0.66193 0.66929 Alpha virt. eigenvalues -- 0.68680 0.69045 0.69548 0.70292 0.71183 Alpha virt. eigenvalues -- 0.71454 0.72585 0.73056 0.74210 0.75411 Alpha virt. eigenvalues -- 0.76063 0.76257 0.77093 0.77156 0.77486 Alpha virt. eigenvalues -- 0.78213 0.78443 0.78631 0.79181 0.80344 Alpha virt. eigenvalues -- 0.80629 0.80930 0.81161 0.81603 0.82691 Alpha virt. eigenvalues -- 0.82802 0.83015 0.83722 0.84400 0.85076 Alpha virt. eigenvalues -- 0.85426 0.85989 0.86518 0.86836 0.87299 Alpha virt. eigenvalues -- 0.87667 0.88099 0.88853 0.89399 0.90477 Alpha virt. eigenvalues -- 0.91150 0.91289 0.92538 0.92802 0.93288 Alpha virt. eigenvalues -- 0.94308 0.95137 0.95499 0.96733 0.97164 Alpha virt. eigenvalues -- 0.98616 0.99050 1.00278 1.00869 1.01191 Alpha virt. eigenvalues -- 1.01765 1.03645 1.05618 1.07229 1.08414 Alpha virt. eigenvalues -- 1.09492 1.09947 1.10193 1.10784 1.12007 Alpha virt. eigenvalues -- 1.12874 1.13640 1.15381 1.15996 1.16606 Alpha virt. eigenvalues -- 1.18301 1.18976 1.19602 1.19904 1.21346 Alpha virt. eigenvalues -- 1.21993 1.22520 1.23779 1.26128 1.26755 Alpha virt. eigenvalues -- 1.26981 1.27648 1.28209 1.29688 1.30916 Alpha virt. eigenvalues -- 1.32545 1.33015 1.33560 1.34771 1.34968 Alpha virt. eigenvalues -- 1.35770 1.36124 1.36781 1.37362 1.37745 Alpha virt. eigenvalues -- 1.37922 1.38650 1.39632 1.39838 1.41572 Alpha virt. eigenvalues -- 1.42301 1.42652 1.43305 1.44969 1.45946 Alpha virt. eigenvalues -- 1.46277 1.47590 1.48640 1.49096 1.49607 Alpha virt. eigenvalues -- 1.50235 1.51276 1.52194 1.52581 1.53518 Alpha virt. eigenvalues -- 1.54576 1.56416 1.58351 1.59683 1.61568 Alpha virt. eigenvalues -- 1.62962 1.65403 1.66105 1.67180 1.68602 Alpha virt. eigenvalues -- 1.69078 1.72263 1.73894 1.74185 1.75117 Alpha virt. eigenvalues -- 1.76018 1.76641 1.76966 1.77942 1.78687 Alpha virt. eigenvalues -- 1.79449 1.79574 1.81090 1.81300 1.82019 Alpha virt. eigenvalues -- 1.82403 1.83290 1.83657 1.85023 1.85585 Alpha virt. eigenvalues -- 1.86099 1.87317 1.87718 1.88734 1.89828 Alpha virt. eigenvalues -- 1.90856 1.90980 1.92015 1.92444 1.92723 Alpha virt. eigenvalues -- 1.93060 1.93226 1.93621 1.94208 1.95473 Alpha virt. eigenvalues -- 1.95612 1.96022 1.96395 1.97197 1.97496 Alpha virt. eigenvalues -- 1.99400 2.00082 2.01552 2.01865 2.03904 Alpha virt. eigenvalues -- 2.04382 2.05475 2.05764 2.06066 2.06889 Alpha virt. eigenvalues -- 2.08365 2.08845 2.09526 2.10298 2.10481 Alpha virt. eigenvalues -- 2.10875 2.12533 2.13212 2.14130 2.15002 Alpha virt. eigenvalues -- 2.15608 2.17000 2.19941 2.21021 2.21869 Alpha virt. eigenvalues -- 2.22188 2.23324 2.23560 2.25378 2.25807 Alpha virt. eigenvalues -- 2.26468 2.27204 2.27962 2.28695 2.29192 Alpha virt. eigenvalues -- 2.29735 2.31202 2.31459 2.31825 2.32502 Alpha virt. eigenvalues -- 2.33697 2.34102 2.35161 2.35468 2.36200 Alpha virt. eigenvalues -- 2.38323 2.38643 2.39334 2.39601 2.40097 Alpha virt. eigenvalues -- 2.40378 2.41935 2.43195 2.44058 2.45160 Alpha virt. eigenvalues -- 2.46421 2.47884 2.48205 2.48811 2.49295 Alpha virt. eigenvalues -- 2.49694 2.50503 2.50763 2.52412 2.53124 Alpha virt. eigenvalues -- 2.54711 2.56163 2.56686 2.56915 2.58091 Alpha virt. eigenvalues -- 2.58305 2.59054 2.60520 2.61372 2.62049 Alpha virt. eigenvalues -- 2.62491 2.63765 2.64124 2.64529 2.65083 Alpha virt. eigenvalues -- 2.65290 2.67798 2.68009 2.69046 2.69396 Alpha virt. eigenvalues -- 2.70605 2.72150 2.73470 2.74478 2.74661 Alpha virt. eigenvalues -- 2.76207 2.77380 2.78691 2.80131 2.81188 Alpha virt. eigenvalues -- 2.81840 2.82810 2.83516 2.85459 2.87177 Alpha virt. eigenvalues -- 2.88231 2.89772 2.90438 2.91971 2.93089 Alpha virt. eigenvalues -- 2.94940 2.96032 3.00688 3.02428 3.04573 Alpha virt. eigenvalues -- 3.04629 3.05486 3.06732 3.07572 3.11218 Alpha virt. eigenvalues -- 3.12647 3.16436 3.16755 3.18464 3.20103 Alpha virt. eigenvalues -- 3.21754 3.24267 3.25169 3.28246 3.32084 Alpha virt. eigenvalues -- 3.34896 3.35184 3.37421 3.38538 3.44607 Alpha virt. eigenvalues -- 3.45734 3.46567 3.47185 3.48223 3.50060 Alpha virt. eigenvalues -- 3.51086 3.55339 3.56878 3.75604 3.77590 Alpha virt. eigenvalues -- 3.81959 3.93912 4.01496 4.03587 4.03900 Alpha virt. eigenvalues -- 4.07793 4.09367 4.11054 4.12981 4.13808 Alpha virt. eigenvalues -- 4.16796 4.20077 4.22243 4.24722 4.29246 Alpha virt. eigenvalues -- 4.31681 4.35898 4.38219 4.41135 4.42312 Alpha virt. eigenvalues -- 4.43039 4.45472 4.50871 4.61626 4.62471 Alpha virt. eigenvalues -- 4.65927 4.73512 4.83636 4.89067 5.26276 Alpha virt. eigenvalues -- 5.69539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343521 -0.000065 0.000000 -0.000383 -0.000006 -0.000003 2 F -0.000065 9.102169 0.000000 0.000017 -0.000011 -0.000001 3 F 0.000000 0.000000 9.089403 0.000000 0.000000 0.000000 4 O -0.000383 0.000017 0.000000 8.232636 -0.002243 0.002863 5 N -0.000006 -0.000011 0.000000 -0.002243 6.673184 0.286668 6 N -0.000003 -0.000001 0.000000 0.002863 0.286668 6.795237 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075090 -0.065090 8 N -0.081027 0.000000 0.000000 -0.014082 -0.000020 -0.000041 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000305 -0.110782 0.465243 11 C 0.000000 -0.000013 0.000000 0.000627 0.385012 -0.101724 12 C 0.001227 -0.006764 0.000000 -0.056264 0.251927 -0.050856 13 C 0.001296 0.001570 -0.000029 0.226066 -0.048253 -0.002265 14 C -0.054939 -0.007221 0.000000 -0.044927 0.003524 0.000008 15 C 0.000495 -0.000124 0.000000 -0.005896 -0.000079 0.000000 16 C 0.297919 0.000255 0.000000 -0.009615 0.000099 -0.000045 17 C 0.306000 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075213 0.000000 0.000000 0.000429 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004041 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000273 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000193 -0.059682 0.003453 -0.045662 -0.003409 -0.000052 27 C 0.000003 0.002799 -0.038792 -0.008128 0.000922 0.000021 28 C 0.000000 -0.000045 0.290065 0.000739 -0.000010 0.000001 29 C 0.000000 0.002827 -0.043777 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042451 0.003254 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278457 0.000107 0.002939 -0.000950 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005645 -0.049334 33 H 0.000000 -0.000065 0.000000 0.000023 -0.043400 0.003727 34 H 0.001033 0.000001 0.000000 0.278428 -0.000775 0.003283 35 H -0.002047 0.016451 0.000000 0.003522 0.000008 -0.000002 36 H -0.030011 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000105 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000854 0.016819 -0.000026 0.000004 42 H 0.000000 -0.000019 -0.001092 0.000000 0.000000 0.000000 43 H 0.000000 0.000023 -0.000018 0.000000 0.000000 0.000000 44 H 0.000111 0.015256 0.000000 0.003284 -0.031573 0.003044 45 H -0.000649 0.000122 0.000000 -0.002186 -0.033513 0.005096 46 H 0.000128 -0.000005 0.000000 0.011803 -0.000001 0.000000 47 H 0.003031 -0.000002 0.000000 0.000164 0.000001 0.000000 48 H -0.000254 0.000045 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081027 0.000000 0.000000 0.000000 0.001227 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006764 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014082 0.000000 0.000305 0.000627 -0.056264 5 N -0.075090 -0.000020 0.000000 -0.110782 0.385012 0.251927 6 N -0.065090 -0.000041 0.000000 0.465243 -0.101724 -0.050856 7 N 6.749556 0.000000 0.000000 0.451681 0.506624 0.005812 8 N 0.000000 6.962339 0.000000 0.000000 -0.000003 -0.005121 9 N 0.000000 0.000000 6.729483 0.000000 0.000000 0.000000 10 C 0.451681 0.000000 0.000000 4.689045 -0.115932 0.008125 11 C 0.506624 -0.000003 0.000000 -0.115932 4.686096 -0.036873 12 C 0.005812 -0.005121 0.000000 0.008125 -0.036873 5.035926 13 C -0.000003 -0.003294 0.000000 0.000278 -0.003510 0.330021 14 C 0.000000 -0.056970 0.000000 0.000005 0.000102 -0.062293 15 C 0.000000 -0.005227 0.000000 0.000000 0.000000 0.004652 16 C 0.000000 0.405525 0.000000 0.000001 -0.000009 -0.007867 17 C 0.000000 -0.099115 0.000000 0.000000 0.000000 -0.000062 18 C 0.000000 0.399825 0.000000 0.000000 0.000000 0.000010 19 C 0.000000 0.000000 0.898648 0.000000 0.000000 0.000000 20 C 0.000000 -0.061645 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004737 -0.000094 0.000000 0.000000 0.000000 22 C 0.000000 -0.000115 -0.000148 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.102327 0.000000 0.000000 0.000000 24 C 0.000000 0.000636 -0.000074 0.000000 0.000000 0.000000 25 C 0.000000 -0.007584 -0.000094 0.000000 0.000000 -0.000004 26 C -0.000191 0.000055 0.000000 -0.000035 0.003830 -0.060780 27 C -0.000162 -0.000005 0.000000 0.000049 0.002075 0.000535 28 C -0.000015 0.000000 0.000000 0.000002 0.000001 -0.000023 29 C -0.000001 0.000000 0.000000 0.000000 -0.000067 0.000003 30 C 0.000003 0.000000 0.000000 0.000000 -0.000287 -0.000075 31 C 0.000031 0.000005 0.000000 0.000001 -0.000030 -0.001594 32 H -0.042968 0.000000 0.000000 0.398171 0.006103 -0.000151 33 H -0.031368 0.000000 0.000000 0.005371 0.384489 0.002005 34 H 0.000006 0.049892 0.000000 0.000028 0.000063 -0.003040 35 H 0.000000 0.004170 0.000000 0.000000 -0.000002 -0.001661 36 H 0.000000 0.004504 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000003 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000565 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000541 0.000000 0.000000 0.000000 40 H 0.000000 0.011353 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000002 0.000000 0.000028 -0.000025 0.000480 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000005 44 H 0.000098 0.000165 0.000000 -0.000227 -0.000910 0.358296 45 H -0.000213 0.002847 0.000000 0.000041 0.004317 0.369201 46 H 0.000000 0.004392 0.000000 0.000000 0.000000 0.000412 47 H 0.000000 -0.000334 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000132 0.000000 0.000000 0.000000 0.000065 13 14 15 16 17 18 1 S 0.001296 -0.054939 0.000495 0.297919 0.306000 -0.075213 2 F 0.001570 -0.007221 -0.000124 0.000255 0.000000 0.000000 3 F -0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.226066 -0.044927 -0.005896 -0.009615 -0.000033 0.000429 5 N -0.048253 0.003524 -0.000079 0.000099 0.000000 -0.000001 6 N -0.002265 0.000008 0.000000 -0.000045 0.000001 -0.000003 7 N -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003294 -0.056970 -0.005227 0.405525 -0.099115 0.399825 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000278 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003510 0.000102 0.000000 -0.000009 0.000000 0.000000 12 C 0.330021 -0.062293 0.004652 -0.007867 -0.000062 0.000010 13 C 4.900573 0.325103 -0.036248 -0.025455 -0.000045 0.000281 14 C 0.325103 5.134858 0.355566 0.318085 0.002413 0.004649 15 C -0.036248 0.355566 4.955468 -0.052331 -0.000018 0.000068 16 C -0.025455 0.318085 -0.052331 5.121211 -0.062642 -0.052531 17 C -0.000045 0.002413 -0.000018 -0.062642 5.400386 0.509376 18 C 0.000281 0.004649 0.000068 -0.052531 0.509376 4.720390 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000020 -0.000137 0.000007 0.012020 -0.071453 0.330595 21 C 0.000000 0.000002 0.000000 -0.000078 -0.019012 -0.045983 22 C 0.000000 0.000000 0.000000 0.000002 0.000172 0.006482 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000598 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000198 0.006708 25 C 0.000006 -0.000020 -0.000003 -0.000130 0.010688 -0.041724 26 C 0.290535 -0.046529 -0.009472 0.005281 0.000001 0.000005 27 C -0.036451 0.000701 0.001160 -0.000099 0.000000 0.000000 28 C 0.005223 -0.000017 0.000003 0.000001 0.000000 0.000000 29 C -0.000185 0.000016 0.000011 0.000000 0.000000 0.000000 30 C 0.006627 -0.000142 -0.000111 -0.000001 0.000000 0.000000 31 C -0.057415 -0.004105 -0.002322 0.000197 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000227 0.000008 0.000000 0.000000 0.000000 0.000000 34 H -0.027945 -0.007969 0.000440 -0.005300 0.000387 0.000189 35 H -0.027852 0.358250 -0.034688 -0.033937 0.000029 0.000032 36 H 0.000001 -0.000043 0.000001 0.001964 0.360162 -0.006457 37 H 0.000000 0.000000 0.000000 -0.000004 0.005205 -0.011510 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000175 39 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000169 40 H -0.000028 -0.000008 0.000000 -0.000235 0.000376 -0.012463 41 H -0.014898 0.000455 0.000035 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000132 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.029466 0.001156 -0.000124 0.000281 0.000001 -0.000011 45 H -0.033300 -0.010007 0.000076 0.006633 -0.000119 0.000521 46 H -0.006891 -0.033795 0.382421 -0.008366 -0.000005 0.000036 47 H 0.004271 -0.028880 0.379242 -0.003194 -0.000107 -0.000026 48 H -0.008173 -0.028544 0.377966 0.005340 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004041 0.000273 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000074 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.061645 0.004737 -0.000115 -0.000011 0.000636 9 N 0.898648 0.000013 -0.000094 -0.000148 -0.102327 -0.000074 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000137 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012020 -0.000078 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071453 -0.019012 0.000172 -0.000002 -0.000198 18 C 0.000000 0.330595 -0.045983 0.006482 0.000598 0.006708 19 C 4.715487 0.001091 0.005176 -0.041827 0.217227 -0.041715 20 C 0.001091 4.817547 0.527337 -0.022994 -0.023654 -0.023415 21 C 0.005176 0.527337 4.962987 0.496845 -0.033412 -0.049753 22 C -0.041827 -0.022994 0.496845 4.858471 0.526970 -0.028632 23 C 0.217227 -0.023654 -0.033412 0.526970 4.902706 0.524577 24 C -0.041715 -0.023415 -0.049753 -0.028632 0.524577 4.879203 25 C 0.004850 0.485098 -0.061739 -0.048164 -0.031341 0.477810 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 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 -0.000811 -0.000006 0.000000 0.000000 0.000026 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006386 0.002772 0.000065 0.000000 0.000002 37 H -0.000219 -0.036329 0.367032 -0.034396 0.003696 0.000555 38 H -0.006617 0.003069 -0.030435 0.373552 -0.041554 0.004467 39 H -0.006749 0.003124 0.000557 0.004506 -0.042063 0.374508 40 H -0.000203 -0.038996 0.005158 0.000528 0.003791 -0.037121 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000033 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000054 -0.000193 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059682 0.002799 -0.000045 0.002827 -0.042451 3 F 0.000000 0.003453 -0.038792 0.290065 -0.043777 0.003254 4 O -0.000102 -0.045662 -0.008128 0.000739 -0.000005 -0.000064 5 N 0.000000 -0.003409 0.000922 -0.000010 0.000010 -0.000006 6 N 0.000004 -0.000052 0.000021 0.000001 0.000000 0.000000 7 N 0.000000 -0.000191 -0.000162 -0.000015 -0.000001 0.000003 8 N -0.007584 0.000055 -0.000005 0.000000 0.000000 0.000000 9 N -0.000094 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000035 0.000049 0.000002 0.000000 0.000000 11 C 0.000000 0.003830 0.002075 0.000001 -0.000067 -0.000287 12 C -0.000004 -0.060780 0.000535 -0.000023 0.000003 -0.000075 13 C 0.000006 0.290535 -0.036451 0.005223 -0.000185 0.006627 14 C -0.000020 -0.046529 0.000701 -0.000017 0.000016 -0.000142 15 C -0.000003 -0.009472 0.001160 0.000003 0.000011 -0.000111 16 C -0.000130 0.005281 -0.000099 0.000001 0.000000 -0.000001 17 C 0.010688 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.041724 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004850 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485098 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061739 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.048164 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031341 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.477810 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.987951 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.217375 0.422008 -0.000286 -0.025536 -0.063443 27 C 0.000000 0.422008 5.148648 0.439239 -0.077487 -0.037280 28 C 0.000000 -0.000286 0.439239 4.545005 0.485163 -0.005569 29 C 0.000000 -0.025536 -0.077487 0.485163 5.050409 0.433713 30 C 0.000000 -0.063443 -0.037280 -0.005569 0.433713 5.012952 31 C 0.000000 0.402509 -0.027265 -0.045315 -0.021476 0.501165 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000738 -0.000327 -0.000038 0.000073 0.000860 34 H 0.000348 0.006201 0.000134 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009394 -0.000291 0.000010 -0.000017 0.000254 36 H -0.000190 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005201 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000594 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030973 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371536 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033209 0.363833 -0.038212 0.006089 -0.000248 42 H 0.000000 -0.000055 0.006075 -0.033834 0.366516 -0.033479 43 H 0.000000 0.006032 0.000240 0.003307 -0.031414 0.361080 44 H 0.000000 -0.009483 -0.000127 0.000008 -0.000014 0.000147 45 H 0.000000 0.005163 -0.000092 0.000001 0.000000 0.000000 46 H -0.000009 -0.001625 0.000459 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000077 0.000014 0.000001 0.000000 0.000000 48 H 0.000000 0.007971 0.000305 -0.000094 -0.000018 -0.000025 31 32 33 34 35 36 1 S -0.000028 0.000000 0.000000 0.001033 -0.002047 -0.030011 2 F 0.278457 0.000000 -0.000065 0.000001 0.016451 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002939 0.000003 0.000023 0.278428 0.003522 0.000000 5 N -0.000950 0.005645 -0.043400 -0.000775 0.000008 0.000000 6 N -0.000014 -0.049334 0.003727 0.003283 -0.000002 0.000000 7 N 0.000031 -0.042968 -0.031368 0.000006 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.049892 0.004170 0.004504 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398171 0.005371 0.000028 0.000000 0.000000 11 C -0.000030 0.006103 0.384489 0.000063 -0.000002 0.000000 12 C -0.001594 -0.000151 0.002005 -0.003040 -0.001661 0.000000 13 C -0.057415 0.000002 -0.000227 -0.027945 -0.027852 0.000001 14 C -0.004105 0.000000 0.000008 -0.007969 0.358250 -0.000043 15 C -0.002322 0.000000 0.000000 0.000440 -0.034688 0.000001 16 C 0.000197 0.000000 0.000000 -0.005300 -0.033937 0.001964 17 C 0.000000 0.000000 0.000000 0.000387 0.000029 0.360162 18 C 0.000000 0.000000 0.000000 0.000189 0.000032 -0.006457 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000811 0.000003 -0.006386 21 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.002772 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000065 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000026 0.000000 0.000002 25 C 0.000000 0.000000 0.000000 0.000348 0.000000 -0.000190 26 C 0.402509 0.000000 0.000738 0.006201 -0.009394 0.000000 27 C -0.027265 0.000001 -0.000327 0.000134 -0.000291 0.000000 28 C -0.045315 0.000000 -0.000038 -0.000007 0.000010 0.000000 29 C -0.021476 0.000000 0.000073 0.000000 -0.000017 0.000000 30 C 0.501165 0.000000 0.000860 0.000003 0.000254 0.000000 31 C 4.679274 0.000000 0.001855 -0.000117 0.002184 0.000000 32 H 0.000000 0.555381 -0.000148 -0.000001 0.000000 0.000000 33 H 0.001855 -0.000148 0.522242 -0.000004 0.000000 0.000000 34 H -0.000117 -0.000001 -0.000004 0.365465 -0.000015 -0.000003 35 H 0.002184 0.000000 0.000000 -0.000015 0.593666 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.502360 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002101 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001447 0.000000 -0.000007 41 H 0.005339 0.000000 0.000004 -0.000325 -0.000025 0.000000 42 H 0.003993 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030621 0.000000 0.000012 0.000000 0.000002 0.000000 44 H 0.000296 0.000006 0.001027 0.000084 0.000970 0.000000 45 H 0.000149 -0.000017 -0.000108 0.002751 0.000191 -0.000001 46 H 0.000045 0.000000 0.000000 -0.000050 0.005059 0.000000 47 H 0.000069 0.000000 0.000000 -0.000040 -0.003177 0.000000 48 H 0.001676 0.000000 0.000000 -0.000034 -0.003417 0.000000 37 38 39 40 41 42 1 S -0.000048 0.000000 0.000000 0.000057 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000854 -0.001092 4 O 0.000000 0.000000 0.000000 0.000105 0.016819 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000026 0.000000 6 N 0.000000 0.000000 0.000000 -0.000005 0.000004 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000003 0.000001 0.000000 0.011353 0.000002 0.000000 9 N -0.000001 0.000565 0.000541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000028 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000480 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014898 0.000006 14 C 0.000000 0.000000 0.000000 -0.000008 0.000455 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 0.000000 16 C -0.000004 0.000000 0.000000 -0.000235 -0.000007 0.000000 17 C 0.005205 0.000004 0.000001 0.000376 0.000000 0.000000 18 C -0.011510 -0.000175 -0.000169 -0.012463 0.000000 0.000000 19 C -0.000219 -0.006617 -0.006749 -0.000203 0.000000 0.000000 20 C -0.036329 0.003069 0.003124 -0.038996 0.000000 0.000000 21 C 0.367032 -0.030435 0.000557 0.005158 0.000000 0.000000 22 C -0.034396 0.373552 0.004506 0.000528 0.000000 0.000000 23 C 0.003696 -0.041554 -0.042063 0.003791 0.000000 0.000000 24 C 0.000555 0.004467 0.374508 -0.037121 0.000000 0.000000 25 C 0.005201 0.000594 -0.030973 0.371536 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033209 -0.000055 27 C 0.000000 0.000000 0.000000 0.000000 0.363833 0.006075 28 C 0.000000 0.000000 0.000000 0.000000 -0.038212 -0.033834 29 C 0.000000 0.000000 0.000000 0.000000 0.006089 0.366516 30 C 0.000000 0.000000 0.000000 0.000000 -0.000248 -0.033479 31 C 0.000000 0.000000 0.000000 0.000000 0.005339 0.003993 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 34 H 0.000000 0.000000 -0.000001 0.001447 -0.000325 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002101 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.583941 -0.005159 0.000016 -0.000150 0.000000 0.000000 38 H -0.005159 0.569787 -0.000149 0.000015 0.000000 0.000000 39 H 0.000016 -0.000149 0.570279 -0.005045 0.000000 0.000000 40 H -0.000150 0.000015 -0.005045 0.571928 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.557413 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.568178 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005788 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000058 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000111 -0.000649 0.000128 0.003031 -0.000254 2 F 0.000023 0.015256 0.000122 -0.000005 -0.000002 0.000045 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003284 -0.002186 0.011803 0.000164 0.000035 5 N 0.000000 -0.031573 -0.033513 -0.000001 0.000001 0.000000 6 N 0.000000 0.003044 0.005096 0.000000 0.000000 0.000000 7 N 0.000000 0.000098 -0.000213 0.000000 0.000000 0.000000 8 N 0.000000 0.000165 0.002847 0.004392 -0.000334 0.000132 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000227 0.000041 0.000000 0.000000 0.000000 11 C -0.000002 -0.000910 0.004317 0.000000 0.000000 0.000000 12 C 0.000005 0.358296 0.369201 0.000412 -0.000068 0.000065 13 C -0.000132 -0.029466 -0.033300 -0.006891 0.004271 -0.008173 14 C 0.000000 0.001156 -0.010007 -0.033795 -0.028880 -0.028544 15 C 0.000001 -0.000124 0.000076 0.382421 0.379242 0.377966 16 C 0.000000 0.000281 0.006633 -0.008366 -0.003194 0.005340 17 C 0.000000 0.000001 -0.000119 -0.000005 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000521 0.000036 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000033 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 26 C 0.006032 -0.009483 0.005163 -0.001625 0.000077 0.007971 27 C 0.000240 -0.000127 -0.000092 0.000459 0.000014 0.000305 28 C 0.003307 0.000008 0.000001 -0.000001 0.000001 -0.000094 29 C -0.031414 -0.000014 0.000000 -0.000001 0.000000 -0.000018 30 C 0.361080 0.000147 0.000000 0.000004 0.000000 -0.000025 31 C -0.030621 0.000296 0.000149 0.000045 0.000069 0.001676 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000012 0.001027 -0.000108 0.000000 0.000000 0.000000 34 H 0.000000 0.000084 0.002751 -0.000050 -0.000040 -0.000034 35 H 0.000002 0.000970 0.000191 0.005059 -0.003177 -0.003417 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000058 0.000003 -0.000003 42 H -0.005788 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.565158 0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.560715 -0.022835 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022835 0.554883 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.572993 -0.028494 -0.026897 47 H 0.000000 0.000000 -0.000003 -0.028494 0.584662 -0.027762 48 H -0.000001 -0.000006 -0.000005 -0.026897 -0.027762 0.577690 Mulliken charges: 1 1 S 0.285659 2 F -0.303508 3 F -0.301720 4 O -0.591241 5 N -0.256854 6 N -0.295760 7 N -0.498665 8 N -0.515990 9 N -0.526514 10 C 0.208605 11 C 0.280048 12 C -0.075234 13 C 0.270226 14 C -0.118353 15 C -0.310969 16 C 0.087054 17 C -0.342389 18 C 0.266072 19 C 0.254850 20 C 0.101838 21 C -0.132363 22 C -0.091315 23 C 0.094798 24 C -0.087581 25 C -0.122063 26 C -0.002197 27 C -0.162715 28 C 0.354698 29 C -0.144832 30 C -0.136882 31 C 0.310960 32 H 0.127308 33 H 0.153249 34 H 0.336234 35 H 0.131726 36 H 0.169171 37 H 0.120065 38 H 0.132038 39 H 0.131614 40 H 0.127898 41 H 0.137452 42 H 0.129636 43 H 0.132102 44 H 0.149869 45 H 0.151121 46 H 0.128290 47 H 0.120554 48 H 0.124007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285659 2 F -0.303508 3 F -0.301720 4 O -0.255007 5 N -0.256854 6 N -0.295760 7 N -0.498665 8 N -0.515990 9 N -0.526514 10 C 0.335913 11 C 0.433297 12 C 0.225755 13 C 0.270226 14 C 0.013373 15 C 0.061882 16 C 0.087054 17 C -0.173217 18 C 0.266072 19 C 0.254850 20 C 0.101838 21 C -0.012298 22 C 0.040723 23 C 0.094798 24 C 0.044034 25 C 0.005835 26 C -0.002197 27 C -0.025263 28 C 0.354698 29 C -0.015197 30 C -0.004780 31 C 0.310960 Electronic spatial extent (au): = 100097.7484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6376 Y= 0.9244 Z= -3.2540 Tot= 11.1625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.8496 YY= -188.9222 ZZ= -232.5447 XY= -86.1646 XZ= -81.6773 YZ= -7.3103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2559 YY= 18.1834 ZZ= -25.4392 XY= -86.1646 XZ= -81.6773 YZ= -7.3103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.3981 YYY= -4974.9228 ZZZ= -3890.7448 XYY= -898.7973 XXY= -1668.3999 XXZ= -1203.6608 XZZ= -927.5822 YZZ= -1559.4984 YYZ= -1188.7641 XYZ= -501.5548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4109.3974 YYYY= -91571.2766 ZZZZ= -58880.7057 XXXY= -2123.4976 XXXZ= -2748.0848 YYYX= -10641.0302 YYYZ= -26773.6424 ZZZX= -11745.5190 ZZZY= -23891.3655 XXYY= -16051.6568 XXZZ= -10814.2935 YYZZ= -21618.7508 XXYZ= -8401.0677 YYXZ= -4485.7783 ZZXY= -4934.0797 N-N= 3.103109969453D+03 E-N=-1.040704395091D+04 KE= 1.781553264465D+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 0.001130709 -0.000605328 0.000619305 2 9 0.001239162 -0.000492001 -0.000250266 3 9 0.002706271 -0.000844858 -0.001458555 4 8 0.002169184 -0.000856567 0.003747805 5 7 0.001603016 0.001768144 -0.001556323 6 7 0.000350361 0.001296262 -0.001370000 7 7 0.002400639 -0.000081336 0.001251582 8 7 0.002003645 0.000109812 -0.000634898 9 7 0.001049319 -0.000560600 0.000889566 10 6 0.003211739 0.000217171 0.001992387 11 6 -0.005244979 -0.002065324 -0.001009434 12 6 -0.002914969 -0.000606739 0.000045054 13 6 -0.001735009 0.000412133 -0.000604521 14 6 -0.000272776 0.000254237 -0.000060658 15 6 0.000041547 -0.000169931 -0.000555835 16 6 -0.001637309 0.000619413 0.000100744 17 6 -0.000462206 -0.000134242 0.000459001 18 6 -0.000486608 0.000356563 -0.000174677 19 6 -0.001616847 0.000922731 -0.001502096 20 6 -0.000234289 -0.000060551 -0.000179195 21 6 -0.000992086 0.000510248 0.001048109 22 6 -0.000412445 -0.000042197 0.001587286 23 6 -0.000348795 0.000188501 -0.000244557 24 6 0.001659084 -0.000503720 -0.000933516 25 6 0.000686902 -0.000109889 -0.000416292 26 6 -0.000108106 0.000215302 0.000166183 27 6 0.000756229 0.000032211 -0.000364522 28 6 -0.003547870 0.001059293 0.002083379 29 6 0.000434612 0.000008370 -0.000622920 30 6 -0.000312575 0.000171490 -0.000079348 31 6 -0.000773234 0.000303962 0.000144634 32 1 -0.000034107 -0.000046241 0.000056544 33 1 -0.000056294 -0.000373290 0.000658285 34 1 -0.001093134 -0.000324017 -0.002395022 35 1 0.000669976 -0.000312467 0.000180517 36 1 -0.000103772 0.000248406 -0.000403813 37 1 0.000656829 -0.000452499 -0.000085472 38 1 -0.000366480 0.000213858 -0.000550962 39 1 -0.000467247 0.000170198 -0.000233845 40 1 0.000168277 -0.000293624 0.000427004 41 1 -0.000303387 -0.000044724 -0.000368361 42 1 -0.000374019 0.000008906 0.000376936 43 1 0.000524489 -0.000265287 -0.000004539 44 1 0.000611950 -0.000576186 0.000350111 45 1 -0.000364699 0.000156759 -0.000682372 46 1 -0.000467092 0.000094839 0.000034299 47 1 0.000822182 0.000735937 -0.000114530 48 1 -0.000165787 -0.000253126 0.000637800 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244979 RMS 0.001097694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004317845 RMS 0.000670142 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-7.05174537D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04863311 RMS(Int)= 0.00058237 Iteration 2 RMS(Cart)= 0.00094861 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00053 0.00000 -0.00182 -0.00181 3.31843 R2 3.26605 -0.00088 0.00000 -0.00280 -0.00280 3.26325 R3 2.58080 -0.00127 0.00000 -0.00244 -0.00244 2.57835 R4 2.54733 0.00318 0.00000 0.00572 0.00572 2.55305 R5 2.66511 0.00178 0.00000 0.00404 0.00404 2.66915 R6 1.84942 -0.00196 0.00000 -0.00378 -0.00378 1.84564 R7 2.57336 0.00134 0.00000 0.00221 0.00221 2.57557 R8 2.55869 -0.00256 0.00000 -0.00494 -0.00495 2.55374 R9 2.73958 0.00228 0.00000 0.00593 0.00593 2.74551 R10 2.50245 0.00040 0.00000 0.00069 0.00070 2.50314 R11 2.57662 0.00027 0.00000 0.00086 0.00086 2.57748 R12 2.49712 0.00432 0.00000 0.00715 0.00715 2.50427 R13 2.46442 0.00070 0.00000 0.00111 0.00111 2.46553 R14 2.61908 0.00046 0.00000 0.00104 0.00104 2.62012 R15 2.19877 0.00148 0.00000 0.00118 0.00118 2.19995 R16 2.04412 0.00000 0.00000 -0.00001 -0.00001 2.04411 R17 2.04361 -0.00059 0.00000 -0.00166 -0.00166 2.04195 R18 2.95592 -0.00040 0.00000 -0.00149 -0.00149 2.95443 R19 2.06339 -0.00090 0.00000 -0.00260 -0.00260 2.06078 R20 2.06193 -0.00063 0.00000 -0.00182 -0.00182 2.06011 R21 2.98092 -0.00124 0.00000 -0.00487 -0.00487 2.97605 R22 2.89483 0.00042 0.00000 0.00143 0.00143 2.89626 R23 2.91667 -0.00033 0.00000 -0.00116 -0.00116 2.91551 R24 2.85541 -0.00040 0.00000 -0.00129 -0.00129 2.85412 R25 2.06690 -0.00075 0.00000 -0.00217 -0.00217 2.06473 R26 2.06497 -0.00043 0.00000 -0.00124 -0.00124 2.06373 R27 2.06854 -0.00110 0.00000 -0.00319 -0.00319 2.06534 R28 2.06644 -0.00068 0.00000 -0.00197 -0.00197 2.06447 R29 2.59478 0.00013 0.00000 0.00025 0.00024 2.59503 R30 2.04153 -0.00033 0.00000 -0.00093 -0.00093 2.04060 R31 2.78536 -0.00026 0.00000 -0.00072 -0.00072 2.78464 R32 2.70801 -0.00091 0.00000 -0.00223 -0.00223 2.70578 R33 2.65684 0.00078 0.00000 0.00173 0.00173 2.65857 R34 2.65540 0.00096 0.00000 0.00212 0.00212 2.65752 R35 2.62297 -0.00051 0.00000 -0.00106 -0.00106 2.62190 R36 2.05158 -0.00076 0.00000 -0.00213 -0.00213 2.04945 R37 2.65617 0.00081 0.00000 0.00183 0.00183 2.65800 R38 2.05053 -0.00048 0.00000 -0.00137 -0.00137 2.04916 R39 2.65401 0.00066 0.00000 0.00149 0.00149 2.65550 R40 2.62538 -0.00059 0.00000 -0.00125 -0.00125 2.62413 R41 2.05057 -0.00038 0.00000 -0.00107 -0.00107 2.04950 R42 2.04823 -0.00041 0.00000 -0.00114 -0.00114 2.04709 R43 2.64475 0.00022 0.00000 0.00051 0.00051 2.64526 R44 2.64429 -0.00029 0.00000 -0.00063 -0.00063 2.64366 R45 2.62626 -0.00027 0.00000 -0.00055 -0.00055 2.62571 R46 2.04491 -0.00035 0.00000 -0.00097 -0.00097 2.04395 R47 2.62576 -0.00019 0.00000 -0.00040 -0.00040 2.62535 R48 2.63520 -0.00035 0.00000 -0.00076 -0.00076 2.63444 R49 2.04930 -0.00039 0.00000 -0.00111 -0.00111 2.04819 R50 2.62310 -0.00001 0.00000 -0.00003 -0.00003 2.62307 R51 2.04993 -0.00053 0.00000 -0.00150 -0.00150 2.04843 A1 1.55686 0.00040 0.00000 0.00118 0.00118 1.55805 A2 1.86811 -0.00117 0.00000 -0.00726 -0.00726 1.86085 A3 1.90870 -0.00032 0.00000 -0.00207 -0.00208 1.90663 A4 2.10113 0.00156 0.00000 0.00665 0.00665 2.10778 A5 2.27278 -0.00125 0.00000 -0.00455 -0.00455 2.26823 A6 1.78377 0.00218 0.00000 0.00810 0.00810 1.79187 A7 1.78482 0.00101 0.00000 0.00586 0.00586 1.79068 A8 1.96765 -0.00097 0.00000 -0.00346 -0.00345 1.96421 A9 2.01550 -0.00235 0.00000 -0.00972 -0.00971 2.00578 A10 2.12060 0.00110 0.00000 0.00437 0.00437 2.12497 A11 2.14705 0.00126 0.00000 0.00536 0.00536 2.15241 A12 1.93197 -0.00051 0.00000 -0.00215 -0.00216 1.92982 A13 2.14624 -0.00018 0.00000 -0.00167 -0.00166 2.14458 A14 2.20494 0.00070 0.00000 0.00380 0.00380 2.20874 A15 1.97666 -0.00079 0.00000 -0.00335 -0.00335 1.97331 A16 1.90161 0.00002 0.00000 -0.00236 -0.00237 1.89925 A17 1.84991 0.00072 0.00000 0.00733 0.00733 1.85725 A18 1.92311 0.00031 0.00000 -0.00036 -0.00037 1.92273 A19 1.91395 0.00000 0.00000 0.00086 0.00087 1.91482 A20 1.89585 -0.00024 0.00000 -0.00188 -0.00187 1.89397 A21 1.92172 0.00014 0.00000 -0.00100 -0.00104 1.92068 A22 1.92211 -0.00074 0.00000 -0.00700 -0.00703 1.91508 A23 1.86406 0.00068 0.00000 0.00943 0.00944 1.87349 A24 1.91004 -0.00010 0.00000 -0.00439 -0.00441 1.90563 A25 1.91563 -0.00043 0.00000 -0.00087 -0.00087 1.91476 A26 1.92995 0.00046 0.00000 0.00413 0.00414 1.93409 A27 1.94793 0.00033 0.00000 -0.00013 -0.00015 1.94778 A28 1.93787 -0.00138 0.00000 -0.01120 -0.01120 1.92667 A29 1.88237 0.00036 0.00000 0.00355 0.00356 1.88593 A30 1.91027 0.00070 0.00000 0.00196 0.00193 1.91220 A31 1.89765 -0.00031 0.00000 0.00234 0.00233 1.89998 A32 1.88612 0.00030 0.00000 0.00391 0.00391 1.89003 A33 1.92399 0.00014 0.00000 0.00137 0.00137 1.92535 A34 1.92724 -0.00032 0.00000 -0.00286 -0.00286 1.92437 A35 1.93097 0.00015 0.00000 0.00131 0.00131 1.93228 A36 1.89727 0.00001 0.00000 -0.00071 -0.00071 1.89656 A37 1.89421 0.00003 0.00000 0.00187 0.00187 1.89608 A38 1.88926 -0.00001 0.00000 -0.00098 -0.00098 1.88828 A39 1.97935 0.00027 0.00000 0.00127 0.00126 1.98061 A40 2.13042 0.00109 0.00000 0.00439 0.00436 2.13478 A41 2.17305 -0.00135 0.00000 -0.00534 -0.00537 2.16768 A42 1.93257 -0.00029 0.00000 -0.00151 -0.00151 1.93106 A43 2.10673 -0.00021 0.00000 -0.00141 -0.00141 2.10532 A44 2.24360 0.00050 0.00000 0.00299 0.00299 2.24658 A45 1.98827 0.00059 0.00000 0.00252 0.00252 1.99079 A46 2.08721 -0.00015 0.00000 -0.00066 -0.00066 2.08655 A47 2.20761 -0.00044 0.00000 -0.00183 -0.00183 2.20578 A48 2.11780 -0.00047 0.00000 -0.00191 -0.00191 2.11589 A49 2.09609 -0.00009 0.00000 -0.00041 -0.00041 2.09568 A50 2.06929 0.00056 0.00000 0.00233 0.00233 2.07162 A51 2.11159 -0.00031 0.00000 -0.00126 -0.00126 2.11032 A52 2.09601 0.00040 0.00000 0.00218 0.00218 2.09819 A53 2.07542 -0.00009 0.00000 -0.00089 -0.00089 2.07453 A54 2.09440 -0.00056 0.00000 -0.00236 -0.00235 2.09205 A55 2.10054 -0.00023 0.00000 -0.00199 -0.00199 2.09855 A56 2.08821 0.00079 0.00000 0.00435 0.00435 2.09256 A57 2.09713 -0.00044 0.00000 -0.00184 -0.00184 2.09529 A58 2.10074 -0.00073 0.00000 -0.00300 -0.00300 2.09774 A59 2.08532 0.00117 0.00000 0.00484 0.00484 2.09016 A60 2.09591 -0.00083 0.00000 -0.00358 -0.00358 2.09232 A61 2.08823 0.00082 0.00000 0.00429 0.00429 2.09252 A62 2.09905 0.00001 0.00000 -0.00071 -0.00071 2.09834 A63 2.10982 -0.00002 0.00000 0.00004 0.00004 2.10986 A64 2.08094 0.00036 0.00000 0.00213 0.00213 2.08307 A65 2.09240 -0.00034 0.00000 -0.00218 -0.00218 2.09022 A66 2.10196 0.00119 0.00000 0.00471 0.00471 2.10667 A67 2.14143 -0.00085 0.00000 -0.00343 -0.00344 2.13799 A68 2.03966 -0.00034 0.00000 -0.00125 -0.00125 2.03842 A69 2.09578 -0.00021 0.00000 -0.00082 -0.00082 2.09496 A70 2.08856 0.00027 0.00000 0.00147 0.00146 2.09002 A71 2.09883 -0.00006 0.00000 -0.00062 -0.00062 2.09821 A72 2.07182 -0.00059 0.00000 -0.00236 -0.00237 2.06946 A73 2.07506 0.00007 0.00000 0.00024 0.00024 2.07530 A74 2.13630 0.00052 0.00000 0.00212 0.00212 2.13843 A75 2.06308 -0.00032 0.00000 -0.00145 -0.00145 2.06162 A76 2.09698 0.00052 0.00000 0.00298 0.00298 2.09996 A77 2.12313 -0.00020 0.00000 -0.00153 -0.00153 2.12160 A78 2.08072 -0.00005 0.00000 -0.00023 -0.00023 2.08049 A79 2.12286 -0.00023 0.00000 -0.00145 -0.00145 2.12141 A80 2.07960 0.00028 0.00000 0.00168 0.00168 2.08129 A81 2.08367 -0.00081 0.00000 -0.00326 -0.00326 2.08042 A82 2.04869 0.00041 0.00000 0.00162 0.00162 2.05030 A83 2.15083 0.00040 0.00000 0.00163 0.00163 2.15246 A84 3.13962 0.00010 0.00000 0.00572 0.00572 3.14534 A85 3.14442 -0.00012 0.00000 -0.00700 -0.00700 3.13741 D1 -0.00067 -0.00001 0.00000 -0.00210 -0.00211 -0.00278 D2 3.11304 0.00012 0.00000 0.01025 0.01029 3.12334 D3 0.00675 0.00001 0.00000 0.00121 0.00122 0.00797 D4 -3.11108 -0.00005 0.00000 -0.00168 -0.00167 -3.11276 D5 1.16727 0.00083 0.00000 0.05595 0.05595 1.22322 D6 -0.94057 0.00134 0.00000 0.06657 0.06656 -0.87401 D7 -3.03695 0.00079 0.00000 0.05989 0.05990 -2.97705 D8 0.00300 0.00001 0.00000 0.00012 0.00013 0.00313 D9 3.11201 -0.00002 0.00000 0.00058 0.00058 3.11259 D10 -0.00497 0.00005 0.00000 0.00192 0.00192 -0.00306 D11 -3.13905 0.00011 0.00000 0.00412 0.00411 -3.13494 D12 -3.10975 0.00001 0.00000 0.00112 0.00112 -3.10863 D13 0.03935 0.00007 0.00000 0.00332 0.00332 0.04267 D14 -1.57429 0.00006 0.00000 0.00643 0.00644 -1.56785 D15 2.56207 0.00018 0.00000 0.01094 0.01094 2.57301 D16 0.52486 0.00007 0.00000 0.01042 0.01043 0.53529 D17 1.52704 0.00006 0.00000 0.00712 0.00713 1.53416 D18 -0.61978 0.00019 0.00000 0.01163 0.01163 -0.60815 D19 -2.65700 0.00008 0.00000 0.01111 0.01111 -2.64588 D20 -0.00019 -0.00006 0.00000 -0.00212 -0.00211 -0.00230 D21 3.13313 0.00000 0.00000 -0.00025 -0.00025 3.13288 D22 -0.00267 0.00009 0.00000 0.00323 0.00322 0.00055 D23 -3.13585 0.00004 0.00000 0.00134 0.00133 -3.13451 D24 0.00447 -0.00007 0.00000 -0.00293 -0.00294 0.00153 D25 3.13824 -0.00014 0.00000 -0.00525 -0.00527 3.13297 D26 -0.00563 0.00000 0.00000 0.00240 0.00240 -0.00323 D27 -3.11855 -0.00017 0.00000 -0.01049 -0.01046 -3.12901 D28 0.01114 0.00001 0.00000 -0.00144 -0.00143 0.00971 D29 3.13872 0.00004 0.00000 0.00113 0.00113 3.13985 D30 0.87197 0.00089 0.00000 0.05918 0.05918 0.93115 D31 2.98704 0.00000 0.00000 0.04705 0.04705 3.03409 D32 -1.17523 0.00023 0.00000 0.04881 0.04881 -1.12642 D33 3.00687 0.00059 0.00000 0.05348 0.05348 3.06035 D34 -1.16125 -0.00030 0.00000 0.04135 0.04135 -1.11989 D35 0.95967 -0.00007 0.00000 0.04311 0.04311 1.00278 D36 -1.19035 0.00049 0.00000 0.05148 0.05148 -1.13887 D37 0.92472 -0.00040 0.00000 0.03936 0.03935 0.96407 D38 3.04564 -0.00016 0.00000 0.04111 0.04111 3.08675 D39 -1.04384 -0.00040 0.00000 -0.01142 -0.01142 -1.05525 D40 1.09267 -0.00025 0.00000 -0.01698 -0.01696 1.07571 D41 -3.12714 -0.00045 0.00000 -0.01648 -0.01647 3.13957 D42 3.12451 -0.00004 0.00000 -0.00293 -0.00295 3.12156 D43 -1.02217 0.00011 0.00000 -0.00848 -0.00849 -1.03066 D44 1.04121 -0.00009 0.00000 -0.00798 -0.00800 1.03321 D45 1.01225 0.00027 0.00000 -0.00161 -0.00162 1.01063 D46 -3.13442 0.00041 0.00000 -0.00717 -0.00717 -3.14159 D47 -1.07105 0.00021 0.00000 -0.00667 -0.00668 -1.07773 D48 -0.02489 -0.00006 0.00000 0.02566 0.02567 0.00079 D49 3.13503 -0.00009 0.00000 0.02382 0.02383 -3.12433 D50 2.05802 0.00027 0.00000 0.02947 0.02947 2.08749 D51 -1.06524 0.00024 0.00000 0.02762 0.02762 -1.03762 D52 -2.11622 0.00016 0.00000 0.02607 0.02606 -2.09017 D53 1.04369 0.00013 0.00000 0.02423 0.02421 1.06791 D54 1.00616 -0.00037 0.00000 0.00038 0.00038 1.00654 D55 3.10286 -0.00048 0.00000 -0.00146 -0.00147 3.10139 D56 -1.08912 -0.00060 0.00000 -0.00369 -0.00369 -1.09281 D57 -1.14610 0.00067 0.00000 0.01336 0.01337 -1.13273 D58 0.95060 0.00056 0.00000 0.01152 0.01152 0.96212 D59 3.04180 0.00044 0.00000 0.00929 0.00930 3.05110 D60 3.08040 0.00008 0.00000 0.00618 0.00618 3.08658 D61 -1.10609 -0.00002 0.00000 0.00434 0.00434 -1.10175 D62 0.98512 -0.00015 0.00000 0.00211 0.00211 0.98723 D63 2.36600 0.00005 0.00000 0.02182 0.02182 2.38782 D64 -0.80664 0.00022 0.00000 0.03571 0.03571 -0.77094 D65 -1.75899 0.00002 0.00000 0.01540 0.01541 -1.74359 D66 1.35155 0.00019 0.00000 0.02929 0.02929 1.38084 D67 0.30489 0.00022 0.00000 0.02157 0.02157 0.32647 D68 -2.86775 0.00039 0.00000 0.03546 0.03546 -2.83229 D69 -0.01140 -0.00001 0.00000 -0.00020 -0.00020 -0.01161 D70 -3.13784 -0.00005 0.00000 -0.00299 -0.00299 -3.14083 D71 3.10407 0.00004 0.00000 0.00290 0.00290 3.10698 D72 -0.02236 0.00000 0.00000 0.00011 0.00011 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00395 -0.00395 2.88475 D74 -0.25710 -0.00002 0.00000 -0.00202 -0.00202 -0.25912 D75 -0.26883 -0.00001 0.00000 -0.00100 -0.00100 -0.26983 D76 2.86856 0.00002 0.00000 0.00094 0.00093 2.86949 D77 3.12638 0.00005 0.00000 0.00260 0.00260 3.12898 D78 -0.03512 0.00009 0.00000 0.00468 0.00468 -0.03044 D79 -0.01107 0.00002 0.00000 0.00070 0.00070 -0.01037 D80 3.11061 0.00006 0.00000 0.00278 0.00278 3.11340 D81 -3.12909 -0.00006 0.00000 -0.00289 -0.00289 -3.13198 D82 0.00616 -0.00010 0.00000 -0.00502 -0.00502 0.00113 D83 0.00842 -0.00002 0.00000 -0.00102 -0.00101 0.00740 D84 -3.13952 -0.00007 0.00000 -0.00315 -0.00315 3.14051 D85 0.00567 0.00001 0.00000 0.00039 0.00039 0.00606 D86 3.13801 0.00002 0.00000 0.00086 0.00086 3.13888 D87 -3.11624 -0.00004 0.00000 -0.00170 -0.00170 -3.11794 D88 0.01610 -0.00003 0.00000 -0.00123 -0.00123 0.01488 D89 3.14157 -0.00003 0.00000 -0.00123 -0.00123 3.14034 D90 0.00254 -0.00003 0.00000 -0.00119 -0.00119 0.00135 D91 0.00916 -0.00003 0.00000 -0.00167 -0.00167 0.00749 D92 -3.12987 -0.00003 0.00000 -0.00163 -0.00163 -3.13150 D93 3.13901 0.00002 0.00000 0.00092 0.00092 3.13993 D94 -0.00067 0.00006 0.00000 0.00267 0.00267 0.00200 D95 -0.00515 0.00002 0.00000 0.00089 0.00088 -0.00427 D96 3.13836 0.00006 0.00000 0.00263 0.00263 3.14099 D97 -0.00041 0.00001 0.00000 0.00023 0.00023 -0.00018 D98 -3.13561 0.00005 0.00000 0.00236 0.00236 -3.13325 D99 3.13926 -0.00003 0.00000 -0.00152 -0.00152 3.13774 D100 0.00405 0.00001 0.00000 0.00061 0.00061 0.00466 D101 -3.12606 -0.00002 0.00000 -0.00171 -0.00171 -3.12777 D102 0.00933 0.00011 0.00000 0.00419 0.00419 0.01352 D103 -0.00175 -0.00001 0.00000 0.00001 0.00001 -0.00174 D104 3.13364 0.00012 0.00000 0.00590 0.00590 3.13954 D105 -0.01417 0.00009 0.00000 0.00397 0.00396 -0.01021 D106 3.12518 0.00004 0.00000 0.00164 0.00164 3.12682 D107 -3.13805 0.00005 0.00000 0.00213 0.00212 -3.13593 D108 0.00130 0.00000 0.00000 -0.00020 -0.00020 0.00110 D109 -3.14020 -0.00002 0.00000 -0.00102 -0.00102 -3.14122 D110 0.00108 0.00001 0.00000 0.00009 0.00009 0.00116 D111 0.00763 -0.00015 0.00000 -0.00696 -0.00695 0.00068 D112 -3.13427 -0.00013 0.00000 -0.00585 -0.00585 -3.14012 D113 3.14145 0.00003 0.00000 0.00112 0.00112 -3.14061 D114 -0.00156 0.00004 0.00000 0.00159 0.00159 0.00003 D115 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D116 3.14035 0.00001 0.00000 0.00048 0.00048 3.14083 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00081 -0.00081 3.14133 D119 -3.14081 -0.00002 0.00000 -0.00068 -0.00068 -3.14149 D120 0.00199 -0.00003 0.00000 -0.00129 -0.00129 0.00070 D121 3.13930 -0.00004 0.00000 -0.00199 -0.00199 3.13731 D122 -0.00010 0.00001 0.00000 0.00030 0.00030 0.00021 D123 -0.00347 -0.00003 0.00000 -0.00139 -0.00140 -0.00486 D124 3.14032 0.00002 0.00000 0.00090 0.00090 3.14122 Item Value Threshold Converged? Maximum Force 0.004318 0.000002 NO RMS Force 0.000670 0.000001 NO Maximum Displacement 0.185928 0.000006 NO RMS Displacement 0.048701 0.000004 NO Predicted change in Energy=-3.681434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003460 7.915134 6.675474 2 9 0 -1.977049 10.872434 2.816391 3 9 0 2.353669 9.349420 -0.104811 4 8 0 1.071546 8.383779 4.446731 5 7 0 1.123561 11.183839 5.105663 6 7 0 2.134918 10.893293 5.971878 7 7 0 2.729803 12.602364 4.607036 8 7 0 -0.497023 7.372710 6.487861 9 7 0 3.804677 4.293860 12.017875 10 6 0 3.068474 11.769728 5.632885 11 6 0 1.503453 12.202555 4.303084 12 6 0 -0.107649 10.412577 5.115082 13 6 0 -0.062634 9.175375 4.160320 14 6 0 -1.370791 8.321118 4.358171 15 6 0 -1.397422 7.097369 3.419010 16 6 0 -1.486838 7.860812 5.791966 17 6 0 -2.205119 7.228955 8.044337 18 6 0 -0.876669 7.012746 7.771878 19 6 0 3.009339 4.754645 11.303457 20 6 0 0.122457 6.440912 8.691744 21 6 0 -0.127122 6.347205 10.073107 22 6 0 0.812334 5.793991 10.931243 23 6 0 2.036354 5.324872 10.421246 24 6 0 2.301039 5.421011 9.044524 25 6 0 1.352013 5.973360 8.194492 26 6 0 0.064878 9.647761 2.707886 27 6 0 1.167648 9.276464 1.929745 28 6 0 1.277357 9.726175 0.619655 29 6 0 0.324535 10.547101 0.029482 30 6 0 -0.778836 10.926866 0.792254 31 6 0 -0.885667 10.475128 2.100405 32 1 0 4.020498 11.813866 6.144518 33 1 0 0.863800 12.614787 3.535941 34 1 0 0.908602 7.965784 5.314267 35 1 0 -2.228920 8.958550 4.132153 36 1 0 -2.753600 7.009822 8.948330 37 1 0 -1.056166 6.724029 10.486709 38 1 0 0.609585 5.729490 11.994537 39 1 0 3.244351 5.060491 8.649003 40 1 0 1.554929 6.039426 7.132445 41 1 0 1.932635 8.639275 2.352432 42 1 0 0.446411 10.877605 -0.995532 43 1 0 -1.555212 11.565992 0.387562 44 1 0 -0.935426 11.068018 4.842285 45 1 0 -0.254290 10.078980 6.142538 46 1 0 -0.518322 6.471522 3.586732 47 1 0 -2.293171 6.498734 3.602771 48 1 0 -1.406841 7.413080 2.373196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.969070 0.000000 3 F 8.759467 5.441334 0.000000 4 O 4.668254 4.259735 4.826266 0.000000 5 N 5.493727 3.866719 5.659267 2.877018 0.000000 6 N 5.980585 5.183224 6.273560 3.123218 1.362934 7 N 7.688879 5.324803 5.737999 4.535634 2.200194 8 N 2.571312 5.283770 7.449641 2.765661 4.365944 9 N 9.381131 12.703279 13.214524 9.028824 10.121209 10 C 7.267273 5.847656 6.268173 4.106012 2.098551 11 C 6.657513 4.011655 5.319097 3.845807 1.351382 12 C 4.130105 2.998350 5.868192 2.439922 1.452863 13 C 4.069725 2.889834 4.905115 1.412451 2.516875 14 C 2.863621 3.042013 5.903153 2.444745 3.869846 15 C 3.721915 3.866553 5.617805 2.967636 5.089144 16 C 1.756040 4.261950 7.192874 2.937428 4.281087 17 C 1.726840 6.376391 9.575361 5.001292 5.946178 18 C 2.557273 6.376902 8.828214 4.090462 5.339255 19 C 8.219530 11.589724 12.316268 7.996271 9.127067 20 C 4.001254 7.652848 9.529801 4.763993 6.029722 21 C 4.719707 8.749848 10.897598 6.102503 7.045051 22 C 6.096812 9.971062 11.696636 6.987352 7.942589 23 C 6.792643 10.233116 11.273666 6.781047 7.963424 24 C 6.322242 9.317171 9.957183 5.606187 7.078931 25 C 5.004803 8.000472 9.015516 4.464806 6.061531 26 C 5.306453 2.383498 3.638522 2.373734 3.038039 27 C 6.463227 3.636259 2.356138 2.672329 3.704926 28 C 7.634016 4.090320 1.351016 4.060899 4.719397 29 C 7.884922 3.629048 2.360055 4.974945 5.177981 30 C 6.973647 2.352830 3.620173 4.821453 4.721297 31 C 5.654190 1.364406 4.077192 3.702657 3.683863 32 H 8.050963 6.923388 6.921411 4.831594 3.141401 33 H 6.848292 3.409394 5.112476 4.332912 2.139886 34 H 4.142424 4.797393 5.776597 0.976672 3.231966 35 H 2.856065 2.336155 6.253381 3.364877 4.139898 36 H 2.459248 7.288586 10.654449 6.064973 6.871746 37 H 4.442545 8.768755 11.432408 6.615381 7.320982 38 H 6.791433 10.834155 12.749116 8.014239 8.801744 39 H 7.146954 9.749926 9.788641 5.781385 7.385689 40 H 4.950355 7.379780 7.998245 3.597598 5.546072 41 H 6.601371 4.526355 2.592223 2.278781 3.835321 42 H 8.917520 4.517072 2.601224 6.018986 6.146290 43 H 7.413772 2.560895 4.520506 5.788195 5.438965 44 H 4.192615 2.286368 6.184294 3.374839 2.078992 45 H 3.538952 3.828932 6.809044 2.739947 2.047999 46 H 4.219034 4.699929 5.491641 2.631350 5.216211 47 H 3.457196 4.455062 6.592852 3.948036 5.990238 48 H 4.616367 3.533934 4.902180 3.374049 5.299805 6 7 8 9 10 6 N 0.000000 7 N 2.266629 0.000000 8 N 4.425817 6.426445 0.000000 9 N 9.104652 11.185130 7.652778 0.000000 10 C 1.324606 1.363946 5.725165 9.858940 0.000000 11 C 2.213095 1.325205 5.665912 11.285437 2.098809 12 C 2.448325 3.620002 3.358113 10.019658 3.492525 13 C 3.325992 4.443143 2.975859 10.026288 4.324691 14 C 4.637901 5.933453 2.489684 10.083419 5.764102 15 C 5.779584 6.982146 3.210043 10.433694 6.832013 16 C 4.727095 6.454955 1.304702 8.915449 6.004648 17 C 6.046353 8.064863 2.315357 7.779553 7.365087 18 C 5.231472 7.366594 1.386509 6.880104 6.539750 19 C 8.177612 10.320218 6.506828 1.164164 9.020547 20 C 5.592080 7.838787 2.471660 5.406638 6.814096 21 C 6.527160 8.784473 3.747330 4.843283 7.702672 22 C 7.235151 9.488216 4.893917 3.519272 8.298928 23 C 7.128387 9.340653 5.107168 2.595992 8.095050 24 C 6.278105 8.452631 4.263192 3.517416 7.248064 25 C 5.455153 7.662366 2.879185 4.842988 6.565512 26 C 4.060795 4.408886 4.447448 11.372170 4.698931 27 C 4.459662 4.546408 5.212660 11.556411 4.852087 28 C 5.544715 5.126526 6.566815 12.876988 5.702340 29 C 6.221688 5.564478 7.243091 13.961947 6.357841 30 C 5.943029 5.447055 6.719477 13.820996 6.240506 31 C 4.928195 4.886712 5.387560 12.592205 5.457988 32 H 2.105391 2.156728 6.344269 9.544286 1.081696 33 H 3.242387 2.151596 6.168066 12.240498 3.157830 34 H 3.241391 5.031384 1.924796 8.173655 4.385950 35 H 5.115750 6.171858 3.326216 10.970334 6.182014 36 H 6.916518 8.954947 3.358234 7.733663 8.218602 37 H 6.924556 9.135587 4.089526 5.646059 8.125967 38 H 8.078609 10.310524 5.852199 3.502884 9.110501 39 H 6.513019 8.572171 4.900487 3.500141 7.358108 40 H 5.024274 7.129529 2.530542 5.654714 6.113580 41 H 4.268712 4.628692 4.960766 10.761411 4.674530 42 H 7.169108 6.291060 8.317182 14.965708 7.183802 43 H 6.727122 6.102408 7.477769 14.726728 6.995241 44 H 3.276205 3.980385 4.068835 10.947460 4.141094 45 H 2.529930 4.198815 2.738989 9.190343 3.762863 46 H 5.681607 7.012743 3.037950 9.721867 6.717353 47 H 6.673290 7.968257 3.509092 10.623521 7.787938 48 H 6.132410 7.002181 4.214245 11.397775 7.045168 11 12 13 14 15 11 C 0.000000 12 C 2.541459 0.000000 13 C 3.411280 1.563415 0.000000 14 C 4.830100 2.557859 1.574857 0.000000 15 C 5.937979 3.940911 2.578625 1.542820 0.000000 16 C 5.478079 2.978564 2.533516 1.510337 2.494346 17 C 7.244804 4.807844 4.844004 3.934049 4.697163 18 C 6.680691 4.382786 4.287536 3.689091 4.384724 19 C 10.331713 8.945602 8.944511 8.952222 9.331260 20 C 7.373196 5.349727 5.295785 4.954272 5.526544 21 C 8.380756 6.411680 6.554674 6.172806 6.815674 22 C 9.245531 7.483679 7.618709 7.372767 7.938228 23 C 9.220543 7.657472 7.644038 7.572780 7.997742 24 C 8.313046 6.793969 6.598305 6.622299 6.937953 25 C 7.346351 5.596430 5.341224 5.257660 5.623879 26 C 3.337833 2.531660 1.532636 2.558235 3.024651 27 C 3.782528 3.614348 2.549368 3.640551 3.680482 28 C 4.444236 4.753762 3.825607 4.792011 4.679899 29 C 4.732236 5.105703 4.369823 5.154287 5.133681 30 C 4.377460 4.404751 3.863229 4.456018 4.684820 31 C 3.680177 3.114081 2.570991 3.157944 3.661948 32 H 3.142845 4.479392 5.250776 6.667557 7.682942 33 H 1.080556 2.878737 3.616309 4.909689 5.963950 34 H 4.396200 2.656923 1.933391 2.497201 3.108679 35 H 4.948070 2.753204 2.177292 1.092607 2.159620 36 H 8.164882 5.768327 5.903894 4.970032 5.693880 37 H 8.648880 6.584789 6.857069 6.341030 7.085775 38 H 10.092474 8.353001 8.584926 8.303765 8.912846 39 H 8.539720 7.236666 6.929407 7.095242 7.283389 40 H 6.781748 5.094936 4.613481 4.632769 4.860578 41 H 4.084875 3.865177 2.745352 3.877736 3.821563 42 H 5.563108 6.153278 5.453395 6.204835 6.097383 43 H 5.009188 5.076934 4.709198 5.131175 5.402144 44 H 2.743364 1.090520 2.192930 2.823007 4.243254 45 H 3.314035 1.090164 2.186875 2.742374 4.196946 46 H 6.119271 4.246931 2.801334 2.177803 1.092077 47 H 6.887552 4.730937 3.528536 2.177728 1.092932 48 H 5.927340 4.266476 2.847172 2.183107 1.092469 16 17 18 19 20 16 C 0.000000 17 C 2.447109 0.000000 18 C 2.238654 1.373230 0.000000 19 C 7.761470 6.628322 5.715954 0.000000 20 C 3.607583 2.541212 1.473567 4.242480 0.000000 21 C 4.740042 3.035040 2.510064 3.726580 1.406853 22 C 5.997509 4.415697 3.784136 2.458783 2.431007 23 C 6.346188 5.221621 4.284130 1.431837 2.810645 24 C 5.556957 4.957267 3.775059 2.459373 2.431228 25 C 4.170574 3.775216 2.495186 3.727957 1.406297 26 C 3.887488 6.283408 5.785657 10.319703 6.789237 27 C 4.895623 7.277093 6.590461 10.569066 7.406579 28 C 6.154117 8.572610 7.947127 11.910479 8.791210 29 C 6.610858 9.035880 8.595304 12.956204 9.588347 30 C 5.907544 8.264474 8.002816 12.764481 9.128968 31 C 4.563297 6.899922 6.644831 11.514824 7.793392 32 H 6.788349 7.961723 7.048497 8.801687 7.109973 33 H 5.763283 7.664925 7.235694 11.256975 8.077662 34 H 2.444862 4.206122 3.183603 7.113010 3.788220 35 H 2.123839 4.277528 4.343079 9.825466 5.714660 36 H 3.505924 1.079840 2.215156 6.621473 2.942991 37 H 4.849574 2.745948 2.736034 4.590630 2.165920 38 H 6.885449 5.076912 4.656881 2.680809 3.413482 39 H 6.195854 5.896150 4.643647 2.682331 3.413739 40 H 3.790340 4.047776 2.696089 4.600360 2.155129 41 H 4.912148 7.176893 6.317293 9.816847 6.949562 42 H 7.675195 10.102598 9.672391 13.975850 10.659854 43 H 6.552910 8.823745 8.701759 13.652339 9.901538 44 H 3.390003 5.157874 5.003119 9.857312 6.111265 45 H 2.561708 3.942742 3.527591 8.101537 4.458242 46 H 2.780504 4.825891 4.235184 8.656784 5.145160 47 H 2.701482 4.502053 4.433074 9.510996 5.633493 48 H 3.448891 5.730007 5.439404 10.311134 6.573272 21 22 23 24 25 21 C 0.000000 22 C 1.387452 0.000000 23 C 2.418056 1.406554 0.000000 24 C 2.794956 2.432090 1.405228 0.000000 25 C 2.420081 2.795216 2.418117 1.388629 0.000000 26 C 8.073228 9.112290 9.059250 7.938438 6.727614 27 C 8.750505 9.658201 9.406132 8.171240 7.084599 28 C 10.136950 11.045686 10.771199 9.516343 8.453837 29 C 10.895757 11.902873 11.755456 10.557193 9.414999 30 C 10.369776 11.475075 11.490218 10.387493 9.158104 31 C 9.009945 10.138045 10.212724 9.160784 7.900065 32 H 7.907019 8.333304 8.020865 7.227390 6.740528 33 H 9.110381 10.060637 10.095800 9.173906 8.127054 34 H 5.132161 6.022988 5.858966 4.725417 3.530165 35 H 6.821408 8.092669 8.423115 7.560826 6.183611 36 H 2.933014 4.257473 5.286983 5.299334 4.300997 37 H 1.084521 2.133981 3.394938 3.879249 3.408385 38 H 2.148535 1.084371 2.162089 3.414491 3.879563 39 H 3.879502 3.414872 2.161018 1.084551 2.149617 40 H 3.401693 3.878473 3.399790 2.143633 1.083275 41 H 8.312942 9.107509 8.723633 7.434852 6.447782 42 H 11.973647 12.970158 12.794670 11.576561 10.456016 43 H 11.094366 12.251143 12.350131 11.294886 10.033826 44 H 7.092315 8.242902 8.540492 7.747399 6.513464 45 H 5.421410 6.513871 6.793816 6.053751 4.862802 46 H 6.499350 7.494767 7.385916 6.232163 4.997777 47 H 6.824953 7.990453 8.161761 7.202842 5.886195 48 H 7.877969 8.988123 8.999295 7.888176 6.600875 26 27 28 29 30 26 C 0.000000 27 C 1.399810 0.000000 28 C 2.415981 1.389465 0.000000 29 C 2.837266 2.436464 1.389277 0.000000 30 C 2.453082 2.794013 2.387337 1.394083 0.000000 31 C 1.398966 2.383699 2.726210 2.399685 1.388070 32 H 5.670043 5.686957 6.512096 7.256618 7.243418 33 H 3.182326 3.717068 4.125510 4.106262 3.615958 34 H 3.214675 3.638678 5.027359 5.910438 5.662513 35 H 2.786585 4.060584 5.022038 5.086800 4.139075 36 H 7.337962 8.353107 9.643341 10.076364 9.260913 37 H 8.385406 9.202278 10.574355 11.219439 10.569920 38 H 10.094129 10.686089 12.075072 12.901673 12.427050 39 H 8.151623 8.199729 9.492529 10.626587 10.598533 40 H 5.900598 6.139747 7.489032 8.502063 8.338558 41 H 2.152187 1.081610 2.147850 3.409088 3.875475 42 H 3.920891 3.411902 2.150602 1.083855 2.167910 43 H 3.418802 3.877400 3.385593 2.167904 1.083982 44 H 2.751981 4.014408 4.952530 5.002192 4.055515 45 H 3.476299 4.518138 5.742182 6.158216 5.442389 46 H 3.346787 3.668215 4.756131 5.474922 5.265649 47 H 4.034549 4.742581 5.662511 6.000837 5.458990 48 H 2.696622 3.208869 3.953509 4.279339 3.903903 31 32 33 34 35 31 C 0.000000 32 H 6.497502 0.000000 33 H 3.114409 4.172636 0.000000 34 H 4.454786 5.018063 4.977719 0.000000 35 H 2.869205 7.159446 4.825811 3.496716 0.000000 36 H 7.898835 8.765193 8.590412 5.247095 5.221915 37 H 9.188575 8.398427 9.311309 5.670664 6.837311 38 H 11.074778 9.103663 10.909619 7.050988 8.961083 39 H 9.447723 7.244510 9.427503 5.001691 8.096511 40 H 7.138164 6.356036 7.526479 2.726603 5.642743 41 H 3.372937 5.368157 4.283433 3.205417 4.537388 42 H 3.394296 8.039341 4.870961 6.964616 6.093711 43 H 2.138249 8.018263 4.106566 6.580600 4.612440 44 H 2.805691 5.178154 2.708550 3.639651 2.574348 45 H 4.110281 4.613421 3.804575 2.550284 3.032519 46 H 4.286370 7.462157 6.297027 2.693196 3.067399 47 H 4.477709 8.635597 6.883098 3.915713 2.516957 48 H 3.118040 7.940138 5.793578 3.783735 2.481576 36 37 38 39 40 36 H 0.000000 37 H 2.308586 0.000000 38 H 4.714831 2.457108 0.000000 39 H 6.313866 4.963766 4.310702 0.000000 40 H 4.775199 4.305530 4.962829 2.472329 0.000000 41 H 8.253592 8.875109 10.158125 7.360373 5.454393 42 H 11.139129 12.302511 13.973961 11.605358 9.523696 43 H 9.771468 11.210996 13.170914 11.558925 9.257935 44 H 6.052629 7.123506 9.057684 8.249364 6.060812 45 H 4.851675 5.547118 7.342359 6.611209 4.535547 46 H 5.833778 6.925512 8.515513 6.463382 4.130031 47 H 5.389639 6.997825 8.912882 7.628706 5.241893 48 H 6.723746 8.150267 9.973497 8.158064 5.771434 41 42 43 44 45 41 H 0.000000 42 H 4.292767 0.000000 43 H 4.958978 2.528501 0.000000 44 H 4.508207 6.002153 4.525116 0.000000 45 H 4.606549 7.216705 6.084682 1.769972 0.000000 46 H 3.497119 6.429729 6.104380 4.783112 4.428951 47 H 4.899256 6.915505 6.046425 4.925264 4.840002 48 H 3.557540 5.175500 4.605587 4.435899 4.758501 46 47 48 46 H 0.000000 47 H 1.775130 0.000000 48 H 1.774448 1.770159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2277297 0.0720797 0.0650808 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0740967728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.039017 -0.013662 0.018994 Rot= 0.999999 0.000578 0.000420 -0.000772 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3353 1992. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1362 729. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -1795.44203624 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000933224 -0.000364968 -0.000445095 2 9 -0.000236220 -0.000414748 -0.000343995 3 9 0.000829724 -0.000303418 -0.000500760 4 8 0.002105622 0.002012598 -0.002439026 5 7 0.002642133 0.000567387 0.000992330 6 7 -0.000577822 -0.001201594 0.001073705 7 7 0.000834387 0.001374355 -0.000472230 8 7 -0.000723934 -0.001058634 0.000912716 9 7 -0.000101484 -0.000186820 0.000175562 10 6 -0.002213554 -0.000017072 -0.001596420 11 6 -0.000126711 -0.000500080 0.000520669 12 6 -0.000440834 -0.000013110 -0.000218006 13 6 -0.000294840 0.000240226 0.000129641 14 6 0.000408591 -0.000193168 -0.000451448 15 6 -0.000311055 -0.000038025 -0.000124038 16 6 -0.002622145 0.001070274 0.000192369 17 6 0.000376240 0.000024078 -0.000209363 18 6 0.000211320 -0.000226982 0.000685959 19 6 0.000378610 0.000286818 -0.000254581 20 6 0.000163734 -0.000095710 -0.000015787 21 6 -0.000125855 0.000125462 -0.000200884 22 6 0.000333806 -0.000181736 0.000088007 23 6 -0.000460531 -0.000003462 0.000108955 24 6 0.000310411 -0.000190030 0.000160396 25 6 -0.000373012 0.000173173 0.000085020 26 6 0.000181562 -0.000486205 0.000271686 27 6 -0.000043332 -0.000215336 0.000080517 28 6 -0.001257144 0.000479044 0.000854920 29 6 0.000488768 -0.000190762 -0.000267502 30 6 -0.000180919 0.000005593 0.000164726 31 6 -0.000365720 0.000073711 0.000080378 32 1 -0.000193859 -0.000063364 -0.000079170 33 1 0.000261036 0.000192319 0.000037347 34 1 -0.000411582 -0.000904147 0.001246660 35 1 -0.000096545 0.000090230 -0.000081813 36 1 -0.000018411 0.000018732 -0.000088471 37 1 0.000004263 -0.000010412 -0.000036378 38 1 0.000023109 -0.000010928 -0.000057095 39 1 -0.000072846 0.000018654 0.000047969 40 1 0.000057806 -0.000111281 0.000028761 41 1 0.000086668 -0.000101529 0.000113852 42 1 -0.000095610 0.000031395 0.000036359 43 1 0.000022510 0.000013690 -0.000064113 44 1 0.000473680 0.000194890 0.000069642 45 1 0.000332515 0.000095126 -0.000245402 46 1 -0.000040395 0.000005973 -0.000015989 47 1 -0.000071589 -0.000075197 -0.000010414 48 1 -0.000003769 0.000064990 0.000059833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642133 RMS 0.000641112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002547911 RMS 0.000531738 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-3.68D-04 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3206D-01 Trust test= 5.47D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00224 0.00230 0.00231 0.00388 0.00654 Eigenvalues --- 0.00997 0.01108 0.01161 0.01278 0.01407 Eigenvalues --- 0.01599 0.01605 0.01652 0.01675 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02129 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02182 0.02193 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04107 0.04284 Eigenvalues --- 0.04633 0.05023 0.05364 0.05510 0.05560 Eigenvalues --- 0.05805 0.06563 0.07187 0.09617 0.12834 Eigenvalues --- 0.15557 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16400 Eigenvalues --- 0.17279 0.17684 0.18534 0.21987 0.22085 Eigenvalues --- 0.22377 0.22849 0.23371 0.23542 0.23655 Eigenvalues --- 0.23810 0.24445 0.24518 0.24677 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26450 0.28203 0.28743 Eigenvalues --- 0.29258 0.30328 0.31889 0.33088 0.34321 Eigenvalues --- 0.34370 0.34450 0.34494 0.34592 0.34699 Eigenvalues --- 0.35267 0.35358 0.35371 0.35388 0.35445 Eigenvalues --- 0.35462 0.35528 0.35759 0.35796 0.35868 Eigenvalues --- 0.35948 0.37771 0.40561 0.41131 0.41862 Eigenvalues --- 0.42333 0.42723 0.43619 0.44761 0.44784 Eigenvalues --- 0.45974 0.46054 0.46078 0.46359 0.46381 Eigenvalues --- 0.47215 0.47522 0.47617 0.48365 0.50384 Eigenvalues --- 0.51670 0.52521 0.52901 0.54422 0.57949 Eigenvalues --- 0.60781 0.63574 1.25371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47007742D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66887 0.33113 Iteration 1 RMS(Cart)= 0.06030085 RMS(Int)= 0.00091283 Iteration 2 RMS(Cart)= 0.00157434 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31843 -0.00099 0.00060 -0.00362 -0.00301 3.31542 R2 3.26325 0.00015 0.00093 -0.00212 -0.00119 3.26206 R3 2.57835 -0.00011 0.00081 -0.00215 -0.00134 2.57702 R4 2.55305 0.00101 -0.00189 0.00591 0.00402 2.55707 R5 2.66915 0.00050 -0.00134 0.00407 0.00273 2.67188 R6 1.84564 0.00156 0.00125 -0.00107 0.00018 1.84582 R7 2.57557 -0.00123 -0.00073 0.00024 -0.00050 2.57508 R8 2.55374 0.00018 0.00164 -0.00382 -0.00218 2.55156 R9 2.74551 0.00071 -0.00196 0.00610 0.00413 2.74965 R10 2.50314 0.00017 -0.00023 0.00074 0.00050 2.50365 R11 2.57748 -0.00009 -0.00029 0.00059 0.00030 2.57779 R12 2.50427 -0.00058 -0.00237 0.00524 0.00287 2.50715 R13 2.46553 0.00117 -0.00037 0.00217 0.00180 2.46733 R14 2.62012 0.00024 -0.00034 0.00121 0.00087 2.62099 R15 2.19995 0.00011 -0.00039 0.00103 0.00064 2.20059 R16 2.04411 -0.00021 0.00000 -0.00040 -0.00040 2.04371 R17 2.04195 -0.00011 0.00055 -0.00156 -0.00101 2.04095 R18 2.95443 0.00052 0.00049 0.00010 0.00060 2.95502 R19 2.06078 -0.00026 0.00086 -0.00263 -0.00177 2.05901 R20 2.06011 -0.00031 0.00060 -0.00208 -0.00148 2.05863 R21 2.97605 0.00205 0.00161 0.00139 0.00300 2.97905 R22 2.89626 -0.00079 -0.00047 -0.00064 -0.00111 2.89515 R23 2.91551 0.00010 0.00039 -0.00072 -0.00033 2.91518 R24 2.85412 0.00147 0.00043 0.00209 0.00252 2.85664 R25 2.06473 0.00014 0.00072 -0.00150 -0.00078 2.06395 R26 2.06373 -0.00004 0.00041 -0.00109 -0.00068 2.06305 R27 2.06534 0.00010 0.00106 -0.00243 -0.00137 2.06397 R28 2.06447 -0.00004 0.00065 -0.00169 -0.00104 2.06343 R29 2.59503 -0.00040 -0.00008 -0.00040 -0.00049 2.59454 R30 2.04060 -0.00007 0.00031 -0.00089 -0.00058 2.04002 R31 2.78464 0.00025 0.00024 -0.00012 0.00012 2.78476 R32 2.70578 0.00010 0.00074 -0.00166 -0.00092 2.70485 R33 2.65857 -0.00006 -0.00057 0.00133 0.00076 2.65932 R34 2.65752 -0.00011 -0.00070 0.00158 0.00088 2.65839 R35 2.62190 0.00028 0.00035 -0.00049 -0.00013 2.62177 R36 2.04945 -0.00002 0.00071 -0.00179 -0.00108 2.04837 R37 2.65800 -0.00024 -0.00061 0.00113 0.00053 2.65853 R38 2.04916 -0.00006 0.00045 -0.00123 -0.00078 2.04838 R39 2.65550 -0.00012 -0.00049 0.00104 0.00054 2.65604 R40 2.62413 0.00028 0.00041 -0.00063 -0.00022 2.62391 R41 2.04950 -0.00009 0.00035 -0.00104 -0.00069 2.04882 R42 2.04709 -0.00002 0.00038 -0.00098 -0.00060 2.04649 R43 2.64526 -0.00032 -0.00017 -0.00007 -0.00024 2.64502 R44 2.64366 0.00031 0.00021 -0.00005 0.00016 2.64383 R45 2.62571 -0.00025 0.00018 -0.00083 -0.00065 2.62505 R46 2.04395 0.00017 0.00032 -0.00048 -0.00016 2.04379 R47 2.62535 -0.00018 0.00013 -0.00059 -0.00046 2.62489 R48 2.63444 0.00023 0.00025 -0.00027 -0.00002 2.63442 R49 2.04819 -0.00004 0.00037 -0.00097 -0.00061 2.04758 R50 2.62307 0.00004 0.00001 0.00006 0.00007 2.62314 R51 2.04843 0.00002 0.00050 -0.00120 -0.00070 2.04773 A1 1.55805 0.00057 -0.00039 0.00238 0.00198 1.56003 A2 1.86085 -0.00003 0.00240 -0.00610 -0.00369 1.85716 A3 1.90663 0.00090 0.00069 0.00061 0.00130 1.90792 A4 2.10778 -0.00021 -0.00220 0.00500 0.00280 2.11058 A5 2.26823 -0.00069 0.00151 -0.00547 -0.00396 2.26427 A6 1.79187 -0.00165 -0.00268 0.00193 -0.00075 1.79112 A7 1.79068 -0.00154 -0.00194 0.00053 -0.00141 1.78927 A8 1.96421 0.00082 0.00114 -0.00028 0.00086 1.96507 A9 2.00578 0.00190 0.00322 -0.00238 0.00083 2.00662 A10 2.12497 -0.00101 -0.00145 0.00054 -0.00090 2.12407 A11 2.15241 -0.00089 -0.00177 0.00183 0.00005 2.15246 A12 1.92982 0.00039 0.00071 -0.00068 0.00004 1.92985 A13 2.14458 0.00011 0.00055 -0.00063 -0.00009 2.14449 A14 2.20874 -0.00051 -0.00126 0.00127 0.00001 2.20875 A15 1.97331 0.00075 0.00111 -0.00062 0.00049 1.97380 A16 1.89925 -0.00051 0.00078 -0.00337 -0.00259 1.89666 A17 1.85725 -0.00037 -0.00243 0.00302 0.00059 1.85783 A18 1.92273 0.00022 0.00012 0.00255 0.00268 1.92542 A19 1.91482 -0.00031 -0.00029 -0.00106 -0.00135 1.91347 A20 1.89397 0.00018 0.00062 -0.00056 0.00006 1.89404 A21 1.92068 -0.00096 0.00034 -0.00281 -0.00247 1.91821 A22 1.91508 0.00190 0.00233 0.00567 0.00801 1.92309 A23 1.87349 -0.00080 -0.00312 0.00040 -0.00271 1.87078 A24 1.90563 0.00015 0.00146 -0.00018 0.00129 1.90692 A25 1.91476 0.00127 0.00029 0.00160 0.00188 1.91664 A26 1.93409 -0.00158 -0.00137 -0.00470 -0.00607 1.92802 A27 1.94778 -0.00052 0.00005 0.00140 0.00142 1.94920 A28 1.92667 0.00255 0.00371 0.00613 0.00983 1.93650 A29 1.88593 -0.00083 -0.00118 -0.00421 -0.00538 1.88055 A30 1.91220 -0.00109 -0.00064 0.00159 0.00092 1.91312 A31 1.89998 0.00045 -0.00077 -0.00271 -0.00349 1.89649 A32 1.89003 -0.00060 -0.00129 -0.00253 -0.00381 1.88621 A33 1.92535 0.00004 -0.00045 0.00134 0.00089 1.92624 A34 1.92437 0.00007 0.00095 -0.00202 -0.00107 1.92330 A35 1.93228 -0.00013 -0.00043 0.00044 0.00001 1.93229 A36 1.89656 -0.00003 0.00024 -0.00058 -0.00034 1.89621 A37 1.89608 0.00003 -0.00062 0.00160 0.00099 1.89706 A38 1.88828 0.00002 0.00032 -0.00079 -0.00047 1.88781 A39 1.98061 -0.00091 -0.00042 -0.00127 -0.00173 1.97888 A40 2.13478 -0.00030 -0.00145 0.00251 0.00102 2.13580 A41 2.16768 0.00121 0.00178 -0.00145 0.00028 2.16797 A42 1.93106 0.00022 0.00050 -0.00093 -0.00044 1.93062 A43 2.10532 -0.00017 0.00047 -0.00161 -0.00113 2.10418 A44 2.24658 -0.00005 -0.00099 0.00250 0.00151 2.24810 A45 1.99079 -0.00069 -0.00083 0.00012 -0.00072 1.99006 A46 2.08655 0.00061 0.00022 0.00113 0.00135 2.08790 A47 2.20578 0.00008 0.00061 -0.00124 -0.00063 2.20516 A48 2.11589 -0.00019 0.00063 -0.00207 -0.00144 2.11445 A49 2.09568 0.00034 0.00014 0.00056 0.00070 2.09637 A50 2.07162 -0.00015 -0.00077 0.00152 0.00074 2.07236 A51 2.11032 0.00007 0.00042 -0.00083 -0.00041 2.10991 A52 2.09819 -0.00006 -0.00072 0.00156 0.00084 2.09903 A53 2.07453 0.00000 0.00029 -0.00071 -0.00041 2.07412 A54 2.09205 0.00002 0.00078 -0.00188 -0.00110 2.09094 A55 2.09855 0.00000 0.00066 -0.00159 -0.00093 2.09762 A56 2.09256 -0.00003 -0.00144 0.00347 0.00203 2.09459 A57 2.09529 0.00011 0.00061 -0.00120 -0.00059 2.09469 A58 2.09774 -0.00009 0.00099 -0.00269 -0.00170 2.09604 A59 2.09016 -0.00002 -0.00160 0.00389 0.00229 2.09245 A60 2.09232 -0.00001 0.00119 -0.00297 -0.00179 2.09054 A61 2.09252 -0.00002 -0.00142 0.00345 0.00203 2.09455 A62 2.09834 0.00002 0.00023 -0.00048 -0.00025 2.09809 A63 2.10986 0.00008 -0.00001 0.00029 0.00028 2.11014 A64 2.08307 0.00006 -0.00070 0.00205 0.00135 2.08442 A65 2.09022 -0.00015 0.00072 -0.00236 -0.00164 2.08858 A66 2.10667 -0.00084 -0.00156 0.00167 0.00008 2.10675 A67 2.13799 0.00063 0.00114 -0.00107 0.00004 2.13803 A68 2.03842 0.00021 0.00041 -0.00042 -0.00002 2.03839 A69 2.09496 -0.00011 0.00027 -0.00111 -0.00083 2.09413 A70 2.09002 -0.00001 -0.00048 0.00116 0.00068 2.09070 A71 2.09821 0.00011 0.00021 -0.00005 0.00015 2.09836 A72 2.06946 -0.00018 0.00078 -0.00238 -0.00160 2.06786 A73 2.07530 -0.00005 -0.00008 0.00011 0.00003 2.07533 A74 2.13843 0.00023 -0.00070 0.00227 0.00157 2.13999 A75 2.06162 -0.00008 0.00048 -0.00140 -0.00092 2.06070 A76 2.09996 0.00014 -0.00099 0.00298 0.00199 2.10195 A77 2.12160 -0.00006 0.00051 -0.00157 -0.00107 2.12054 A78 2.08049 -0.00001 0.00008 -0.00012 -0.00004 2.08045 A79 2.12141 -0.00006 0.00048 -0.00152 -0.00104 2.12038 A80 2.08129 0.00008 -0.00056 0.00163 0.00108 2.08236 A81 2.08042 0.00030 0.00108 -0.00191 -0.00084 2.07957 A82 2.05030 -0.00005 -0.00054 0.00115 0.00060 2.05091 A83 2.15246 -0.00024 -0.00054 0.00078 0.00024 2.15270 A84 3.14534 -0.00037 -0.00189 -0.01035 -0.01224 3.13310 A85 3.13741 0.00033 0.00232 0.00736 0.00968 3.14709 D1 -0.00278 0.00019 0.00070 0.00899 0.00968 0.00690 D2 3.12334 -0.00022 -0.00341 -0.00524 -0.00866 3.11468 D3 0.00797 -0.00013 -0.00040 -0.00614 -0.00655 0.00142 D4 -3.11276 -0.00004 0.00055 -0.00460 -0.00406 -3.11681 D5 1.22322 0.00027 -0.01853 0.05890 0.04037 1.26360 D6 -0.87401 -0.00051 -0.02204 0.05731 0.03527 -0.83874 D7 -2.97705 0.00079 -0.01984 0.05948 0.03965 -2.93740 D8 0.00313 -0.00006 -0.00004 -0.00233 -0.00237 0.00075 D9 3.11259 0.00001 -0.00019 0.00182 0.00164 3.11423 D10 -0.00306 -0.00002 -0.00063 0.00167 0.00103 -0.00202 D11 -3.13494 0.00008 -0.00136 0.00637 0.00501 -3.12994 D12 -3.10863 -0.00012 -0.00037 -0.00326 -0.00362 -3.11226 D13 0.04267 -0.00001 -0.00110 0.00144 0.00035 0.04302 D14 -1.56785 0.00026 -0.00213 0.01327 0.01114 -1.55672 D15 2.57301 -0.00016 -0.00362 0.01286 0.00924 2.58226 D16 0.53529 0.00008 -0.00345 0.01361 0.01015 0.54544 D17 1.53416 0.00039 -0.00236 0.01857 0.01621 1.55037 D18 -0.60815 -0.00004 -0.00385 0.01817 0.01432 -0.59384 D19 -2.64588 0.00020 -0.00368 0.01891 0.01523 -2.63066 D20 -0.00230 0.00013 0.00070 0.00234 0.00304 0.00074 D21 3.13288 0.00001 0.00008 0.00028 0.00037 3.13325 D22 0.00055 -0.00014 -0.00107 -0.00140 -0.00246 -0.00191 D23 -3.13451 -0.00002 -0.00044 0.00070 0.00026 -3.13425 D24 0.00153 0.00009 0.00097 -0.00022 0.00076 0.00229 D25 3.13297 -0.00002 0.00174 -0.00514 -0.00339 3.12958 D26 -0.00323 -0.00020 -0.00079 -0.00924 -0.01002 -0.01326 D27 -3.12901 0.00024 0.00346 0.00525 0.00870 -3.12032 D28 0.00971 0.00009 0.00047 0.00441 0.00489 0.01459 D29 3.13985 0.00007 -0.00038 0.00559 0.00521 -3.13812 D30 0.93115 -0.00098 -0.01960 0.03423 0.01464 0.94579 D31 3.03409 0.00086 -0.01558 0.03937 0.02379 3.05787 D32 -1.12642 -0.00020 -0.01616 0.03446 0.01830 -1.10812 D33 3.06035 -0.00095 -0.01771 0.03131 0.01360 3.07395 D34 -1.11989 0.00089 -0.01369 0.03644 0.02275 -1.09715 D35 1.00278 -0.00017 -0.01427 0.03154 0.01726 1.02004 D36 -1.13887 -0.00078 -0.01705 0.03154 0.01450 -1.12437 D37 0.96407 0.00106 -0.01303 0.03668 0.02365 0.98772 D38 3.08675 0.00000 -0.01361 0.03177 0.01816 3.10491 D39 -1.05525 0.00020 0.00378 -0.00396 -0.00018 -1.05544 D40 1.07571 0.00025 0.00561 0.00333 0.00896 1.08467 D41 3.13957 0.00049 0.00545 0.00124 0.00670 -3.13692 D42 3.12156 0.00012 0.00098 -0.00390 -0.00293 3.11863 D43 -1.03066 0.00016 0.00281 0.00339 0.00621 -1.02445 D44 1.03321 0.00040 0.00265 0.00130 0.00395 1.03715 D45 1.01063 -0.00056 0.00054 -0.00279 -0.00227 1.00836 D46 -3.14159 -0.00051 0.00237 0.00449 0.00687 -3.13472 D47 -1.07773 -0.00027 0.00221 0.00241 0.00461 -1.07312 D48 0.00079 0.00030 -0.00850 -0.05007 -0.05856 -0.05778 D49 -3.12433 0.00006 -0.00789 -0.06308 -0.07097 3.08789 D50 2.08749 -0.00061 -0.00976 -0.05231 -0.06207 2.02542 D51 -1.03762 -0.00085 -0.00915 -0.06533 -0.07448 -1.11210 D52 -2.09017 -0.00061 -0.00863 -0.05450 -0.06313 -2.15330 D53 1.06791 -0.00084 -0.00802 -0.06751 -0.07553 0.99237 D54 1.00654 0.00105 -0.00013 0.01124 0.01111 1.01765 D55 3.10139 0.00108 0.00049 0.01008 0.01056 3.11195 D56 -1.09281 0.00106 0.00122 0.00807 0.00929 -1.08352 D57 -1.13273 -0.00109 -0.00443 0.00140 -0.00303 -1.13576 D58 0.96212 -0.00106 -0.00382 0.00024 -0.00358 0.95855 D59 3.05110 -0.00107 -0.00308 -0.00177 -0.00485 3.04625 D60 3.08658 0.00000 -0.00205 0.00513 0.00309 3.08967 D61 -1.10175 0.00003 -0.00144 0.00397 0.00254 -1.09922 D62 0.98723 0.00001 -0.00070 0.00196 0.00127 0.98849 D63 2.38782 -0.00004 -0.00723 0.00562 -0.00161 2.38621 D64 -0.77094 -0.00051 -0.01182 -0.01014 -0.02198 -0.79292 D65 -1.74359 0.00028 -0.00510 0.01257 0.00748 -1.73611 D66 1.38084 -0.00019 -0.00970 -0.00320 -0.01289 1.36795 D67 0.32647 -0.00014 -0.00714 0.00872 0.00158 0.32805 D68 -2.83229 -0.00061 -0.01174 -0.00704 -0.01879 -2.85108 D69 -0.01161 0.00006 0.00007 0.00247 0.00254 -0.00907 D70 -3.14083 0.00008 0.00099 0.00118 0.00217 -3.13866 D71 3.10698 -0.00004 -0.00096 0.00071 -0.00026 3.10672 D72 -0.02224 -0.00003 -0.00004 -0.00058 -0.00063 -0.02287 D73 2.88475 -0.00005 0.00131 -0.00678 -0.00547 2.87928 D74 -0.25912 -0.00006 0.00067 -0.00551 -0.00484 -0.26396 D75 -0.26983 -0.00008 0.00033 -0.00543 -0.00510 -0.27493 D76 2.86949 -0.00009 -0.00031 -0.00416 -0.00447 2.86502 D77 3.12898 0.00001 -0.00086 0.00263 0.00177 3.13075 D78 -0.03044 0.00001 -0.00155 0.00410 0.00255 -0.02789 D79 -0.01037 0.00002 -0.00023 0.00138 0.00115 -0.00922 D80 3.11340 0.00002 -0.00092 0.00285 0.00193 3.11533 D81 -3.13198 -0.00001 0.00096 -0.00280 -0.00184 -3.13382 D82 0.00113 -0.00004 0.00166 -0.00529 -0.00363 -0.00250 D83 0.00740 -0.00002 0.00034 -0.00157 -0.00123 0.00617 D84 3.14051 -0.00004 0.00104 -0.00406 -0.00302 3.13749 D85 0.00606 0.00000 -0.00013 0.00023 0.00010 0.00616 D86 3.13888 -0.00001 -0.00029 0.00031 0.00003 3.13890 D87 -3.11794 0.00001 0.00056 -0.00125 -0.00069 -3.11863 D88 0.01488 0.00000 0.00041 -0.00117 -0.00076 0.01411 D89 3.14034 -0.00003 0.00041 -0.00201 -0.00160 3.13874 D90 0.00135 -0.00002 0.00040 -0.00168 -0.00129 0.00006 D91 0.00749 -0.00002 0.00055 -0.00206 -0.00151 0.00598 D92 -3.13150 -0.00001 0.00054 -0.00174 -0.00120 -3.13270 D93 3.13993 0.00003 -0.00030 0.00182 0.00152 3.14145 D94 0.00200 0.00002 -0.00088 0.00305 0.00217 0.00417 D95 -0.00427 0.00002 -0.00029 0.00150 0.00121 -0.00306 D96 3.14099 0.00002 -0.00087 0.00273 0.00186 -3.14033 D97 -0.00018 0.00000 -0.00007 0.00014 0.00006 -0.00012 D98 -3.13325 0.00002 -0.00078 0.00262 0.00184 -3.13142 D99 3.13774 0.00001 0.00050 -0.00109 -0.00059 3.13715 D100 0.00466 0.00003 -0.00020 0.00139 0.00119 0.00585 D101 -3.12777 -0.00004 0.00057 -0.00460 -0.00403 -3.13180 D102 0.01352 -0.00012 -0.00139 -0.00251 -0.00390 0.00962 D103 -0.00174 0.00019 0.00000 0.00769 0.00769 0.00594 D104 3.13954 0.00011 -0.00195 0.00978 0.00782 -3.13582 D105 -0.01021 -0.00024 -0.00131 -0.00160 -0.00291 -0.01312 D106 3.12682 0.00008 -0.00054 0.00607 0.00552 3.13234 D107 -3.13593 -0.00046 -0.00070 -0.01416 -0.01486 3.13240 D108 0.00110 -0.00014 0.00007 -0.00649 -0.00642 -0.00533 D109 -3.14122 -0.00007 0.00034 -0.00369 -0.00336 3.13861 D110 0.00116 -0.00010 -0.00003 -0.00384 -0.00387 -0.00270 D111 0.00068 0.00001 0.00230 -0.00579 -0.00349 -0.00281 D112 -3.14012 -0.00002 0.00194 -0.00594 -0.00400 3.13906 D113 -3.14061 -0.00007 -0.00037 -0.00191 -0.00228 3.14029 D114 0.00003 0.00002 -0.00053 0.00190 0.00138 0.00141 D115 0.00018 -0.00004 0.00000 -0.00177 -0.00177 -0.00159 D116 3.14083 0.00005 -0.00016 0.00204 0.00189 -3.14047 D117 -0.00085 0.00009 0.00007 0.00312 0.00319 0.00233 D118 3.14133 0.00015 0.00027 0.00466 0.00492 -3.13693 D119 -3.14149 0.00000 0.00022 -0.00074 -0.00052 3.14118 D120 0.00070 0.00005 0.00043 0.00079 0.00122 0.00192 D121 3.13731 0.00032 0.00066 0.00862 0.00928 -3.13659 D122 0.00021 0.00000 -0.00010 0.00108 0.00098 0.00119 D123 -0.00486 0.00026 0.00046 0.00712 0.00758 0.00272 D124 3.14122 -0.00005 -0.00030 -0.00042 -0.00072 3.14050 Item Value Threshold Converged? Maximum Force 0.002548 0.000002 NO RMS Force 0.000532 0.000001 NO Maximum Displacement 0.270106 0.000006 NO RMS Displacement 0.060425 0.000004 NO Predicted change in Energy=-2.284317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985621 7.942044 6.688291 2 9 0 -2.050072 10.729500 2.784841 3 9 0 2.400268 9.470068 -0.081857 4 8 0 1.109133 8.405700 4.442052 5 7 0 1.153062 11.219045 5.076082 6 7 0 2.196839 10.938764 5.906051 7 7 0 2.717901 12.668740 4.535779 8 7 0 -0.487725 7.369079 6.506086 9 7 0 3.739644 4.208810 12.051358 10 6 0 3.104590 11.832323 5.541595 11 6 0 1.487391 12.249677 4.270391 12 6 0 -0.069373 10.431049 5.119518 13 6 0 -0.033943 9.191185 4.167292 14 6 0 -1.343108 8.338027 4.375588 15 6 0 -1.381321 7.114426 3.436921 16 6 0 -1.467521 7.880520 5.810983 17 6 0 -2.201343 7.241798 8.057361 18 6 0 -0.875567 7.007905 7.787807 19 6 0 2.964902 4.687032 11.325313 20 6 0 0.111959 6.417575 8.708614 21 6 0 -0.143179 6.327801 10.089630 22 6 0 0.785036 5.759373 10.949939 23 6 0 2.002504 5.271183 10.441394 24 6 0 2.273114 5.361362 9.065127 25 6 0 1.334781 5.929106 8.213556 26 6 0 0.076009 9.657036 2.711935 27 6 0 1.204763 9.345612 1.945097 28 6 0 1.293951 9.785607 0.630525 29 6 0 0.294610 10.534458 0.022289 30 6 0 -0.838203 10.848218 0.771777 31 6 0 -0.924357 10.408120 2.085448 32 1 0 4.072225 11.887628 6.021420 33 1 0 0.813755 12.658935 3.532034 34 1 0 0.940609 7.962544 5.296035 35 1 0 -2.197837 8.979115 4.149023 36 1 0 -2.756879 7.026629 8.957624 37 1 0 -1.066789 6.718429 10.501089 38 1 0 0.577761 5.698339 12.012144 39 1 0 3.210243 4.984697 8.670949 40 1 0 1.541156 5.989075 7.152139 41 1 0 2.005301 8.762462 2.379574 42 1 0 0.400561 10.858502 -1.006211 43 1 0 -1.653034 11.425643 0.351253 44 1 0 -0.909970 11.077160 4.868263 45 1 0 -0.185052 10.097820 6.150212 46 1 0 -0.508673 6.480048 3.603954 47 1 0 -2.282040 6.525083 3.622115 48 1 0 -1.389826 7.429756 2.391559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886929 0.000000 3 F 8.785076 5.441476 0.000000 4 O 4.693354 4.257578 4.823450 0.000000 5 N 5.519660 3.968565 5.587377 2.884238 0.000000 6 N 6.037394 5.274657 6.168752 3.121348 1.362672 7 N 7.713956 5.436912 5.626274 4.557459 2.200515 8 N 2.569235 5.251763 7.493708 2.807984 4.422593 9 N 9.377032 12.724329 13.292467 9.079373 10.221950 10 C 7.317093 5.948652 6.139995 4.114923 2.097921 11 C 6.664066 4.126917 5.244200 3.866356 1.350229 12 C 4.142546 3.076192 5.837544 2.439236 1.455051 13 C 4.077768 2.888315 4.904940 1.413896 2.519344 14 C 2.864131 2.957942 5.929857 2.454074 3.875799 15 C 3.718889 3.733791 5.677259 2.979939 5.094883 16 C 1.754446 4.196854 7.225789 2.964613 4.307352 17 C 1.726207 6.323482 9.611810 5.038291 5.996545 18 C 2.556145 6.345029 8.872709 4.133635 5.403933 19 C 8.216192 11.601770 12.382237 8.040626 9.219699 20 C 4.000090 7.639252 9.582612 4.811502 6.110098 21 C 4.717454 8.739058 10.945415 6.146632 7.123213 22 C 6.094551 9.970397 11.750692 7.032829 8.027805 23 C 6.789748 10.239112 11.337005 6.827548 8.055134 24 C 6.321675 9.324636 10.028208 5.656471 7.174917 25 C 5.004421 7.998248 9.082267 4.517597 6.153066 26 C 5.303412 2.382377 3.639013 2.372022 3.031354 27 C 6.482839 3.635143 2.356537 2.669712 3.649039 28 C 7.642643 4.088338 1.353141 4.057837 4.673069 29 C 7.868679 3.628674 2.361687 4.972862 5.171694 30 C 6.932704 2.352689 3.621559 4.819640 4.757067 31 C 5.613956 1.363698 4.078025 3.701128 3.730571 32 H 8.113295 7.021341 6.774218 4.837163 3.140411 33 H 6.829808 3.533062 5.074062 4.359517 2.138340 34 H 4.165823 4.786054 5.772777 0.976767 3.270827 35 H 2.853770 2.224111 6.267691 3.369082 4.135849 36 H 2.457678 7.232847 10.690126 6.102317 6.923175 37 H 4.440336 8.751915 11.471302 6.655332 7.390127 38 H 6.787881 10.833338 12.798919 8.057199 8.883587 39 H 7.146018 9.763194 9.868446 5.831080 7.484795 40 H 4.951864 7.378472 8.073791 3.656678 5.640320 41 H 6.644353 4.525432 2.591399 2.276887 3.745967 42 H 8.898163 4.516007 2.604037 6.016800 6.139262 43 H 7.353182 2.562148 4.521186 5.786558 5.499170 44 H 4.177293 2.400281 6.167991 3.375667 2.078322 45 H 3.574924 3.899108 6.776182 2.730567 2.049744 46 H 4.217326 4.593985 5.566630 2.651007 5.233222 47 H 3.450252 4.293245 6.657053 3.963466 5.995600 48 H 4.612039 3.388054 4.964421 3.376653 5.294493 6 7 8 9 10 6 N 0.000000 7 N 2.267590 0.000000 8 N 4.506615 6.499581 0.000000 9 N 9.243231 11.362143 7.655586 0.000000 10 C 1.324873 1.364106 5.809950 10.044813 0.000000 11 C 2.212961 1.326725 5.720110 11.413660 2.098923 12 C 2.451964 3.621728 3.387218 10.063561 3.495106 13 C 3.324711 4.449923 2.999324 10.060940 4.326050 14 C 4.651599 5.939068 2.491898 10.089709 5.775093 15 C 5.790112 6.990101 3.206732 10.434338 6.841900 16 C 4.773828 6.486213 1.305657 8.918425 6.049258 17 C 6.135121 8.127251 2.314982 7.774725 7.453518 18 C 5.332199 7.452097 1.386967 6.878443 6.645460 19 C 8.309181 10.481720 6.506840 1.164501 9.193808 20 C 5.713339 7.954907 2.473078 5.404875 6.950205 21 C 6.651240 8.901603 3.747634 4.838885 7.844259 22 C 7.366145 9.623760 4.894784 3.513841 8.456432 23 C 7.261445 9.492731 5.107746 2.595819 8.262639 24 C 6.410382 8.608751 4.266363 3.520889 7.414848 25 C 5.582509 7.801393 2.882796 4.844740 6.717111 26 C 4.042663 4.401859 4.466332 11.416225 4.680935 27 C 4.383093 4.477097 5.251077 11.616749 4.767375 28 C 5.475048 5.058765 6.598196 12.942856 5.620148 29 C 6.196821 5.549693 7.257499 14.020719 6.327968 30 C 5.964935 5.488887 6.716363 13.866051 6.266198 31 C 4.961901 4.937668 5.382235 12.629478 5.495973 32 H 2.104929 2.156723 6.437805 9.769085 1.081484 33 H 3.241584 2.152527 6.206562 12.350884 3.157459 34 H 3.287570 5.087733 1.963814 8.219459 4.440529 35 H 5.122553 6.158522 3.327528 10.975263 6.180274 36 H 7.011150 9.019942 3.358031 7.727620 8.313890 37 H 7.041085 9.236612 4.088852 5.639443 8.255235 38 H 8.207792 10.443310 5.851779 3.495388 9.267073 39 H 6.642482 8.739940 4.903763 3.508480 7.529542 40 H 5.146075 7.269663 2.537352 5.657299 6.259532 41 H 4.148376 4.518410 5.018445 10.829917 4.542121 42 H 7.142298 6.273809 8.330650 15.028905 7.150795 43 H 6.776013 6.177429 7.462950 14.766723 7.052661 44 H 3.278478 3.975565 4.075612 10.972237 4.140089 45 H 2.537757 4.200376 2.768444 9.214510 3.768377 46 H 5.700842 7.041235 3.035322 9.724472 6.742179 47 H 6.690090 7.973626 3.499882 10.614986 7.801729 48 H 6.126089 6.994145 4.212695 11.401653 7.035987 11 12 13 14 15 11 C 0.000000 12 C 2.540068 0.000000 13 C 3.417523 1.563730 0.000000 14 C 4.829472 2.560580 1.576445 0.000000 15 C 5.940958 3.943643 2.581045 1.542645 0.000000 16 C 5.494950 2.989672 2.544545 1.511671 2.496096 17 C 7.281948 4.831929 4.861108 3.936209 4.694372 18 C 6.740324 4.414479 4.310820 3.692025 4.381476 19 C 10.447420 8.984011 8.973168 8.954741 9.327841 20 C 7.456746 5.387250 5.323326 4.957869 5.523245 21 C 8.461142 6.445471 6.579132 6.175039 6.812511 22 C 9.339899 7.519865 7.645414 7.375672 7.935661 23 C 9.329845 7.696704 7.673193 7.575794 7.994402 24 C 8.429457 6.837894 6.631654 6.627923 6.935764 25 C 7.451273 5.640232 5.374646 5.263458 5.621249 26 C 3.338049 2.533118 1.532048 2.553707 3.018987 27 C 3.731013 3.588669 2.548802 3.662535 3.727138 28 C 4.399737 4.735643 3.824312 4.803652 4.708306 29 C 4.734033 5.111254 4.369597 5.143699 5.115181 30 C 4.428631 4.434860 3.862915 4.420797 4.619434 31 C 3.739229 3.152318 2.570573 3.115346 3.589389 32 H 3.143016 4.481952 5.250640 6.680888 7.694430 33 H 1.080022 2.874631 3.625940 4.902438 5.963974 34 H 4.441894 2.672964 1.932193 2.490697 3.093051 35 H 4.928713 2.753240 2.174337 1.092194 2.156583 36 H 8.201477 5.791702 5.920047 4.971274 5.690169 37 H 8.714364 6.613599 6.877374 6.342019 7.082246 38 H 10.182446 8.386037 8.609057 8.305099 8.909419 39 H 8.666780 7.282259 6.964353 7.101264 7.281020 40 H 6.892207 5.143587 4.652285 4.641744 4.859026 41 H 4.000511 3.820439 2.745589 3.921232 3.911932 42 H 5.564090 6.158580 5.452878 6.193298 6.077387 43 H 5.089297 5.121870 4.709184 5.081801 5.308650 44 H 2.734883 1.089583 2.194467 2.816592 4.239595 45 H 3.310783 1.089382 2.185588 2.754497 4.206382 46 H 6.141419 4.254448 2.809445 2.178023 1.091719 47 H 6.884754 4.732301 3.529767 2.176253 1.092207 48 H 5.919462 4.265339 2.845045 2.182547 1.091919 16 17 18 19 20 16 C 0.000000 17 C 2.447994 0.000000 18 C 2.240469 1.372970 0.000000 19 C 7.762254 6.625438 5.713984 0.000000 20 C 3.609880 2.540638 1.473630 4.240422 0.000000 21 C 4.740426 3.033405 2.509447 3.725480 1.407252 22 C 5.998512 4.413960 3.783585 2.458178 2.431008 23 C 6.347474 5.219125 4.282642 1.431348 2.809075 24 C 5.561292 4.957055 3.775824 2.457994 2.431723 25 C 4.175318 3.775146 2.496139 3.726000 1.406761 26 C 3.891348 6.292320 5.804125 10.355526 6.815831 27 C 4.922669 7.306666 6.627964 10.620213 7.450690 28 C 6.171891 8.593367 7.978040 11.965202 8.831550 29 C 6.607380 9.035141 8.608667 13.003123 9.614277 30 C 5.881910 8.242824 7.998379 12.798475 9.139299 31 C 4.534689 6.878956 6.639333 11.542630 7.801585 32 H 6.840322 8.067618 7.170250 9.011440 7.268164 33 H 5.764641 7.675597 7.273209 11.354025 8.139047 34 H 2.463938 4.244557 3.227811 7.153946 3.836573 35 H 2.121882 4.277078 4.344516 9.827258 5.717213 36 H 3.506127 1.079533 2.215436 6.619551 2.943329 37 H 4.848519 2.744619 2.735373 4.589167 2.166317 38 H 6.884729 5.074051 4.655336 2.681962 3.412855 39 H 6.200539 5.895444 4.644046 2.682247 3.413784 40 H 3.798474 4.049079 2.698636 4.597581 2.156114 41 H 4.961137 7.228108 6.373920 9.877055 7.009992 42 H 7.670218 10.099445 9.684542 14.026025 10.685642 43 H 6.512370 8.785744 8.684653 13.680797 9.901587 44 H 3.379067 5.152475 5.008369 9.876329 6.124081 45 H 2.583839 3.982400 3.564563 8.122839 4.491975 46 H 2.784185 4.824752 4.232950 8.654480 5.142629 47 H 2.700331 4.493506 4.423151 9.499899 5.622744 48 H 3.449882 5.726710 5.437087 10.310100 6.571534 21 22 23 24 25 21 C 0.000000 22 C 1.387380 0.000000 23 C 2.417464 1.406832 0.000000 24 C 2.796798 2.434196 1.405516 0.000000 25 C 2.421358 2.796215 2.417018 1.388515 0.000000 26 C 8.097050 9.141072 9.093494 7.977664 6.763860 27 C 8.789627 9.701776 9.456449 8.228636 7.140238 28 C 10.173320 11.088727 10.822903 9.574718 8.507446 29 C 10.919660 11.935472 11.797318 10.604165 9.454527 30 C 10.379769 11.494617 11.518439 10.419478 9.181482 31 C 9.018103 10.154412 10.236038 9.187465 7.919532 32 H 8.076611 8.523581 8.221756 7.422473 6.913976 33 H 9.165209 10.130652 10.184855 9.273587 8.214544 34 H 5.179338 6.069992 5.903031 4.769463 3.578013 35 H 6.822162 8.094241 8.425293 7.566084 6.188892 36 H 2.932785 4.256809 5.285347 5.299576 4.301149 37 H 1.083949 2.133192 3.393913 3.880538 3.409307 38 H 2.147565 1.083958 2.163240 3.416531 3.880154 39 H 3.880982 3.416951 2.162218 1.084188 2.149064 40 H 3.403023 3.879145 3.398148 2.142267 1.082956 41 H 8.365913 9.162901 8.785328 7.505719 6.520188 42 H 11.997524 13.003787 12.838693 11.625698 10.496468 43 H 11.095208 12.263072 12.371390 11.319087 10.047625 44 H 7.099792 8.254616 8.558719 7.772775 6.536999 45 H 5.452872 6.542215 6.818803 6.080571 4.893410 46 H 6.497750 7.493768 7.383627 6.230105 4.995027 47 H 6.814865 7.980618 8.150591 7.192360 5.875195 48 H 7.875832 8.986995 8.998177 7.888720 6.600840 26 27 28 29 30 26 C 0.000000 27 C 1.399682 0.000000 28 C 2.414991 1.389119 0.000000 29 C 2.837578 2.436990 1.389032 0.000000 30 C 2.453347 2.794318 2.386457 1.394075 0.000000 31 C 1.399052 2.383647 2.724925 2.399680 1.388106 32 H 5.647829 5.594693 6.418648 7.217410 7.263018 33 H 3.198161 3.694505 4.111613 4.135363 3.691433 34 H 3.208801 3.634754 5.021493 5.902918 5.653334 35 H 2.774017 4.070539 5.022235 5.065699 4.092424 36 H 7.345265 8.381397 9.662389 10.072569 9.235472 37 H 8.403114 9.234015 10.602298 11.234800 10.571987 38 H 10.120124 10.725724 12.114452 12.931544 12.444760 39 H 8.195366 8.262966 9.558731 10.681764 10.638031 40 H 5.942727 6.204256 7.550247 8.546879 8.365503 41 H 2.152416 1.081525 2.147561 3.409285 3.875682 42 H 3.920901 3.412594 2.151315 1.083533 2.166999 43 H 3.419120 3.877354 3.384145 2.166967 1.083610 44 H 2.763812 4.001906 4.948111 5.022848 4.103506 45 H 3.476233 4.492259 5.722926 6.162156 5.469668 46 H 3.351239 3.728153 4.797651 5.469171 5.216390 47 H 4.024668 4.788065 5.689318 5.972684 5.375741 48 H 2.685534 3.256030 3.981701 4.253227 3.822809 31 32 33 34 35 31 C 0.000000 32 H 6.530440 0.000000 33 H 3.190582 4.172479 0.000000 34 H 4.445988 5.073410 5.018354 0.000000 35 H 2.814631 7.160935 4.794939 3.492692 0.000000 36 H 7.875241 8.881851 8.597054 5.287211 5.219902 37 H 9.190056 8.555556 9.348465 5.715773 6.836572 38 H 11.089531 9.295556 10.973507 7.096789 8.960810 39 H 9.480362 7.444023 9.541779 5.040720 8.102501 40 H 7.160871 6.517498 7.623734 2.774953 5.651470 41 H 3.373070 5.225120 4.234437 3.206116 4.565551 42 H 3.393612 7.995487 4.899792 6.956761 6.071260 43 H 2.138634 8.071110 4.209920 6.570457 4.550314 44 H 2.862146 5.177731 2.694207 3.648076 2.564702 45 H 4.143087 4.620002 3.796286 2.560495 3.050830 46 H 4.231832 7.488037 6.319228 2.676070 3.065242 47 H 4.391198 8.653914 6.871405 3.905607 2.511373 48 H 3.030020 7.929850 5.787985 3.761751 2.478321 36 37 38 39 40 36 H 0.000000 37 H 2.309476 0.000000 38 H 4.713202 2.455284 0.000000 39 H 6.313337 4.964700 4.313100 0.000000 40 H 4.775919 4.306832 4.963094 2.470103 0.000000 41 H 8.304349 8.920472 10.208483 7.436719 5.539358 42 H 11.132416 12.317113 14.004865 11.663761 9.569272 43 H 9.728279 11.203603 13.181610 11.591143 9.274221 44 H 6.044894 7.124034 9.065324 8.279776 6.092021 45 H 4.891633 5.579236 7.368824 6.635223 4.567871 46 H 5.832235 6.923784 8.514051 6.460716 4.127041 47 H 5.380025 6.988168 8.902502 7.617656 5.231175 48 H 6.718970 8.147074 9.971202 8.159025 5.773157 41 42 43 44 45 41 H 0.000000 42 H 4.293264 0.000000 43 H 4.958835 2.526185 0.000000 44 H 4.477746 6.022852 4.590965 0.000000 45 H 4.560542 7.220525 6.127480 1.768617 0.000000 46 H 3.609513 6.422709 6.028975 4.784658 4.435813 47 H 4.993101 6.884495 5.925342 4.914963 4.853151 48 H 3.647347 5.148459 4.494357 4.434849 4.764192 46 47 48 46 H 0.000000 47 H 1.774031 0.000000 48 H 1.774339 1.768826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281964 0.0714802 0.0644315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4617442056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.025129 0.009976 -0.016255 Rot= 1.000000 -0.000441 0.000674 -0.000333 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3694 3586. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3703 3542. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -1795.44197432 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021205 0.000701921 -0.000258990 2 9 0.000178327 0.001530586 -0.000015843 3 9 -0.000399525 0.000080814 0.000154619 4 8 -0.000272828 0.000660696 -0.000621811 5 7 0.001016950 -0.000309205 0.001140422 6 7 -0.000303070 -0.001334591 0.000866642 7 7 -0.000384209 0.000528480 -0.000645585 8 7 0.000112170 0.000209380 -0.000036266 9 7 -0.000137189 0.000358604 -0.000603135 10 6 -0.002528285 0.000211926 -0.001351931 11 6 0.001511680 0.000549830 0.000675272 12 6 0.001176842 -0.000292461 -0.000806965 13 6 -0.000721844 -0.000243350 -0.000212985 14 6 0.000051267 0.000071019 0.000727240 15 6 0.000171524 0.000047304 0.000382346 16 6 -0.000587741 -0.000632856 -0.000141811 17 6 0.000103793 -0.000173794 -0.000507220 18 6 0.000567818 -0.000076227 -0.000100300 19 6 0.000193296 -0.000676212 0.001211522 20 6 0.000272623 -0.000037813 -0.000001286 21 6 0.000393759 -0.000144905 -0.000686043 22 6 0.000527773 -0.000140267 -0.000572195 23 6 0.000239570 0.000091826 -0.000181830 24 6 -0.000634500 0.000160996 0.000587581 25 6 -0.000695364 0.000166992 0.000191608 26 6 -0.000385756 -0.000840430 -0.000413372 27 6 0.000026591 0.000236044 0.000351145 28 6 0.000319473 0.000085778 -0.000169100 29 6 0.000351753 -0.000266703 0.000008368 30 6 0.000007535 -0.000093010 0.000297964 31 6 0.000067532 0.000142023 -0.000046868 32 1 -0.000032045 -0.000033263 -0.000037595 33 1 0.000054482 0.000231919 -0.000405283 34 1 0.000296524 -0.000442515 0.001236535 35 1 0.000195169 -0.000489401 0.000331115 36 1 -0.000060850 -0.000091202 0.000133393 37 1 -0.000323500 0.000207359 0.000008865 38 1 0.000187609 -0.000103578 0.000233726 39 1 0.000169165 -0.000059467 0.000138697 40 1 -0.000089114 0.000175014 -0.000255916 41 1 0.000127614 -0.000110992 0.000087366 42 1 0.000088013 0.000041184 -0.000145463 43 1 -0.000233896 0.000122711 -0.000062142 44 1 -0.000625346 0.000690644 -0.000598124 45 1 0.000084052 -0.000169139 0.000367875 46 1 0.000244524 -0.000216963 -0.000101662 47 1 -0.000421438 -0.000373732 0.000089435 48 1 0.000077866 0.000049023 -0.000242020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528285 RMS 0.000513441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001881099 RMS 0.000486098 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 6.19D-05 DEPred=-2.28D-04 R=-2.71D-01 Trust test=-2.71D-01 RLast= 2.00D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00195 0.00230 0.00242 0.00618 0.00654 Eigenvalues --- 0.00911 0.01105 0.01145 0.01242 0.01454 Eigenvalues --- 0.01600 0.01617 0.01654 0.01738 0.01738 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02116 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02396 Eigenvalues --- 0.02450 0.02490 0.02660 0.04120 0.04387 Eigenvalues --- 0.04653 0.05320 0.05361 0.05500 0.05566 Eigenvalues --- 0.05811 0.06593 0.07218 0.09625 0.12756 Eigenvalues --- 0.15546 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16050 0.16721 Eigenvalues --- 0.17316 0.17808 0.19968 0.21907 0.22101 Eigenvalues --- 0.22289 0.22543 0.23174 0.23538 0.23626 Eigenvalues --- 0.23737 0.24358 0.24546 0.24661 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25267 0.26357 0.27371 0.28215 0.28869 Eigenvalues --- 0.29291 0.30645 0.32030 0.33068 0.34315 Eigenvalues --- 0.34417 0.34467 0.34526 0.34699 0.34959 Eigenvalues --- 0.35281 0.35358 0.35372 0.35390 0.35453 Eigenvalues --- 0.35474 0.35551 0.35763 0.35800 0.35916 Eigenvalues --- 0.35958 0.37535 0.40597 0.41127 0.41871 Eigenvalues --- 0.42345 0.42682 0.43373 0.44761 0.44984 Eigenvalues --- 0.45887 0.46054 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47516 0.47727 0.48421 0.50406 Eigenvalues --- 0.51486 0.52585 0.52901 0.54088 0.58524 Eigenvalues --- 0.61136 0.63726 1.25370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.37514053D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41893 0.50821 0.07287 Iteration 1 RMS(Cart)= 0.05606740 RMS(Int)= 0.00057370 Iteration 2 RMS(Cart)= 0.00115950 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31542 -0.00044 0.00188 -0.00366 -0.00178 3.31364 R2 3.26206 0.00039 0.00090 -0.00096 -0.00006 3.26200 R3 2.57702 0.00020 0.00096 -0.00136 -0.00040 2.57661 R4 2.55707 -0.00043 -0.00275 0.00414 0.00139 2.55845 R5 2.67188 0.00002 -0.00188 0.00301 0.00113 2.67300 R6 1.84582 0.00123 0.00017 0.00079 0.00096 1.84678 R7 2.57508 -0.00119 0.00013 -0.00111 -0.00099 2.57409 R8 2.55156 0.00088 0.00163 -0.00191 -0.00029 2.55127 R9 2.74965 -0.00066 -0.00283 0.00396 0.00112 2.75077 R10 2.50365 0.00002 -0.00034 0.00055 0.00021 2.50386 R11 2.57779 -0.00022 -0.00024 0.00018 -0.00006 2.57773 R12 2.50715 -0.00183 -0.00219 0.00229 0.00010 2.50725 R13 2.46733 -0.00004 -0.00113 0.00188 0.00075 2.46808 R14 2.62099 -0.00053 -0.00058 0.00056 -0.00002 2.62097 R15 2.20059 -0.00061 -0.00046 0.00055 0.00009 2.20068 R16 2.04371 -0.00005 0.00023 -0.00046 -0.00022 2.04349 R17 2.04095 0.00033 0.00071 -0.00081 -0.00010 2.04085 R18 2.95502 -0.00042 -0.00024 0.00001 -0.00022 2.95480 R19 2.05901 0.00103 0.00122 -0.00095 0.00026 2.05928 R20 2.05863 0.00039 0.00099 -0.00123 -0.00024 2.05840 R21 2.97905 0.00009 -0.00139 0.00295 0.00156 2.98061 R22 2.89515 0.00025 0.00054 -0.00078 -0.00024 2.89491 R23 2.91518 0.00032 0.00028 -0.00002 0.00025 2.91543 R24 2.85664 -0.00080 -0.00137 0.00167 0.00030 2.85694 R25 2.06395 -0.00051 0.00061 -0.00140 -0.00079 2.06316 R26 2.06305 0.00031 0.00048 -0.00046 0.00002 2.06307 R27 2.06397 0.00056 0.00103 -0.00101 0.00001 2.06399 R28 2.06343 0.00025 0.00075 -0.00092 -0.00018 2.06325 R29 2.59454 0.00027 0.00027 -0.00031 -0.00004 2.59450 R30 2.04002 0.00016 0.00040 -0.00049 -0.00009 2.03993 R31 2.78476 0.00012 -0.00002 0.00019 0.00018 2.78493 R32 2.70485 0.00054 0.00070 -0.00061 0.00009 2.70494 R33 2.65932 -0.00042 -0.00056 0.00055 -0.00001 2.65931 R34 2.65839 -0.00070 -0.00066 0.00048 -0.00018 2.65821 R35 2.62177 0.00050 0.00016 0.00015 0.00031 2.62208 R36 2.04837 0.00035 0.00078 -0.00088 -0.00010 2.04827 R37 2.65853 -0.00059 -0.00044 0.00019 -0.00025 2.65828 R38 2.04838 0.00020 0.00055 -0.00068 -0.00013 2.04826 R39 2.65604 -0.00034 -0.00042 0.00038 -0.00004 2.65600 R40 2.62391 0.00052 0.00022 0.00008 0.00030 2.62421 R41 2.04882 0.00012 0.00048 -0.00065 -0.00017 2.04865 R42 2.04649 0.00024 0.00043 -0.00045 -0.00001 2.04648 R43 2.64502 -0.00006 0.00010 -0.00027 -0.00016 2.64485 R44 2.64383 0.00078 -0.00005 0.00072 0.00068 2.64450 R45 2.62505 -0.00010 0.00042 -0.00079 -0.00037 2.62469 R46 2.04379 0.00019 0.00016 -0.00004 0.00013 2.04391 R47 2.62489 -0.00033 0.00030 -0.00075 -0.00045 2.62444 R48 2.63442 0.00031 0.00007 0.00016 0.00023 2.63465 R49 2.04758 0.00016 0.00043 -0.00053 -0.00009 2.04749 R50 2.62314 0.00002 -0.00004 0.00010 0.00007 2.62321 R51 2.04773 0.00026 0.00052 -0.00055 -0.00003 2.04770 A1 1.56003 -0.00052 -0.00124 0.00142 0.00018 1.56022 A2 1.85716 0.00073 0.00268 -0.00263 0.00004 1.85720 A3 1.90792 0.00075 -0.00060 0.00228 0.00168 1.90960 A4 2.11058 -0.00031 -0.00211 0.00276 0.00065 2.11123 A5 2.26427 -0.00043 0.00264 -0.00488 -0.00224 2.26203 A6 1.79112 -0.00175 -0.00015 -0.00270 -0.00285 1.78827 A7 1.78927 -0.00112 0.00039 -0.00289 -0.00250 1.78677 A8 1.96507 0.00004 -0.00025 0.00070 0.00045 1.96553 A9 2.00662 0.00184 0.00022 0.00300 0.00322 2.00984 A10 2.12407 -0.00093 0.00021 -0.00204 -0.00183 2.12223 A11 2.15246 -0.00091 -0.00042 -0.00097 -0.00139 2.15107 A12 1.92985 0.00029 0.00014 0.00032 0.00046 1.93031 A13 2.14449 0.00016 0.00017 0.00027 0.00044 2.14493 A14 2.20875 -0.00045 -0.00028 -0.00064 -0.00091 2.20783 A15 1.97380 0.00111 -0.00004 0.00196 0.00192 1.97572 A16 1.89666 -0.00042 0.00168 -0.00364 -0.00197 1.89469 A17 1.85783 -0.00035 -0.00088 0.00060 -0.00028 1.85756 A18 1.92542 -0.00038 -0.00153 0.00197 0.00044 1.92586 A19 1.91347 -0.00028 0.00072 -0.00158 -0.00086 1.91262 A20 1.89404 0.00030 0.00010 0.00059 0.00069 1.89472 A21 1.91821 0.00050 0.00151 -0.00309 -0.00157 1.91664 A22 1.92309 -0.00084 -0.00414 0.00568 0.00154 1.92463 A23 1.87078 -0.00023 0.00089 -0.00342 -0.00254 1.86824 A24 1.90692 -0.00001 -0.00043 0.00166 0.00124 1.90815 A25 1.91664 -0.00095 -0.00103 0.00053 -0.00050 1.91614 A26 1.92802 0.00152 0.00322 -0.00147 0.00175 1.92977 A27 1.94920 0.00041 -0.00081 0.00138 0.00058 1.94978 A28 1.93650 -0.00060 -0.00490 0.00720 0.00231 1.93881 A29 1.88055 0.00024 0.00287 -0.00323 -0.00037 1.88018 A30 1.91312 -0.00026 -0.00068 -0.00074 -0.00139 1.91173 A31 1.89649 -0.00010 0.00186 -0.00264 -0.00078 1.89571 A32 1.88621 0.00034 0.00193 -0.00235 -0.00043 1.88579 A33 1.92624 0.00015 -0.00061 0.00125 0.00064 1.92688 A34 1.92330 0.00008 0.00083 -0.00099 -0.00015 1.92314 A35 1.93229 -0.00002 -0.00010 -0.00001 -0.00011 1.93217 A36 1.89621 -0.00009 0.00025 -0.00050 -0.00025 1.89597 A37 1.89706 -0.00012 -0.00071 0.00068 -0.00003 1.89704 A38 1.88781 0.00000 0.00034 -0.00046 -0.00011 1.88770 A39 1.97888 0.00052 0.00091 -0.00107 -0.00013 1.97875 A40 2.13580 0.00072 -0.00091 0.00221 0.00132 2.13712 A41 2.16797 -0.00123 0.00023 -0.00163 -0.00138 2.16659 A42 1.93062 0.00037 0.00036 0.00004 0.00041 1.93103 A43 2.10418 -0.00014 0.00076 -0.00140 -0.00064 2.10354 A44 2.24810 -0.00022 -0.00110 0.00136 0.00026 2.24836 A45 1.99006 -0.00039 0.00024 -0.00117 -0.00093 1.98913 A46 2.08790 0.00009 -0.00074 0.00148 0.00074 2.08865 A47 2.20516 0.00030 0.00050 -0.00032 0.00017 2.20533 A48 2.11445 0.00024 0.00098 -0.00124 -0.00026 2.11419 A49 2.09637 0.00005 -0.00037 0.00076 0.00039 2.09676 A50 2.07236 -0.00029 -0.00060 0.00048 -0.00013 2.07223 A51 2.10991 0.00019 0.00033 -0.00023 0.00011 2.11002 A52 2.09903 -0.00024 -0.00065 0.00053 -0.00012 2.09891 A53 2.07412 0.00005 0.00030 -0.00029 0.00001 2.07413 A54 2.09094 0.00024 0.00081 -0.00091 -0.00010 2.09084 A55 2.09762 0.00013 0.00069 -0.00069 -0.00001 2.09761 A56 2.09459 -0.00037 -0.00150 0.00161 0.00011 2.09470 A57 2.09469 0.00011 0.00048 -0.00054 -0.00006 2.09464 A58 2.09604 0.00046 0.00121 -0.00127 -0.00006 2.09597 A59 2.09245 -0.00057 -0.00168 0.00181 0.00012 2.09257 A60 2.09054 0.00041 0.00130 -0.00141 -0.00011 2.09042 A61 2.09455 -0.00040 -0.00149 0.00159 0.00010 2.09464 A62 2.09809 -0.00001 0.00020 -0.00018 0.00002 2.09811 A63 2.11014 0.00001 -0.00016 0.00028 0.00012 2.11025 A64 2.08442 -0.00020 -0.00094 0.00108 0.00014 2.08456 A65 2.08858 0.00019 0.00111 -0.00137 -0.00026 2.08832 A66 2.10675 -0.00179 -0.00039 -0.00211 -0.00250 2.10425 A67 2.13803 0.00188 0.00023 0.00231 0.00254 2.14057 A68 2.03839 -0.00009 0.00010 -0.00020 -0.00009 2.03831 A69 2.09413 0.00024 0.00054 -0.00057 -0.00003 2.09410 A70 2.09070 -0.00014 -0.00050 0.00057 0.00007 2.09077 A71 2.09836 -0.00010 -0.00004 0.00000 -0.00004 2.09832 A72 2.06786 0.00007 0.00110 -0.00161 -0.00051 2.06735 A73 2.07533 -0.00009 -0.00004 -0.00003 -0.00007 2.07526 A74 2.13999 0.00002 -0.00106 0.00165 0.00058 2.14058 A75 2.06070 -0.00001 0.00064 -0.00109 -0.00045 2.06025 A76 2.10195 -0.00007 -0.00137 0.00208 0.00071 2.10265 A77 2.12054 0.00007 0.00073 -0.00099 -0.00025 2.12028 A78 2.08045 0.00018 0.00004 0.00025 0.00030 2.08074 A79 2.12038 -0.00004 0.00071 -0.00117 -0.00046 2.11991 A80 2.08236 -0.00015 -0.00075 0.00092 0.00017 2.08253 A81 2.07957 0.00105 0.00073 0.00034 0.00106 2.08063 A82 2.05091 -0.00072 -0.00047 -0.00029 -0.00076 2.05015 A83 2.15270 -0.00034 -0.00026 -0.00004 -0.00030 2.15240 A84 3.13310 0.00070 0.00670 0.00176 0.00846 3.14156 A85 3.14709 -0.00032 -0.00511 0.00313 -0.00198 3.14511 D1 0.00690 -0.00025 -0.00547 0.00459 -0.00088 0.00602 D2 3.11468 -0.00019 0.00428 -0.01083 -0.00655 3.10813 D3 0.00142 0.00022 0.00372 -0.00202 0.00170 0.00313 D4 -3.11681 0.00010 0.00248 -0.00205 0.00043 -3.11638 D5 1.26360 0.00004 -0.02754 0.03986 0.01232 1.27591 D6 -0.83874 0.00026 -0.02535 0.03616 0.01081 -0.82793 D7 -2.93740 -0.00096 -0.02740 0.03676 0.00935 -2.92805 D8 0.00075 0.00006 0.00137 -0.00170 -0.00033 0.00042 D9 3.11423 0.00011 -0.00099 0.00371 0.00271 3.11694 D10 -0.00202 -0.00005 -0.00074 0.00065 -0.00009 -0.00212 D11 -3.12994 -0.00007 -0.00321 0.00448 0.00127 -3.12866 D12 -3.11226 -0.00011 0.00202 -0.00557 -0.00355 -3.11580 D13 0.04302 -0.00013 -0.00044 -0.00173 -0.00218 0.04084 D14 -1.55672 -0.00004 -0.00694 0.01191 0.00497 -1.55174 D15 2.58226 0.00000 -0.00617 0.01070 0.00454 2.58679 D16 0.54544 0.00004 -0.00666 0.01152 0.00486 0.55030 D17 1.55037 0.00004 -0.00994 0.01872 0.00878 1.55915 D18 -0.59384 0.00008 -0.00917 0.01751 0.00834 -0.58549 D19 -2.63066 0.00012 -0.00966 0.01833 0.00867 -2.62198 D20 0.00074 -0.00006 -0.00161 0.00228 0.00066 0.00141 D21 3.13325 0.00002 -0.00020 0.00063 0.00044 3.13369 D22 -0.00191 0.00003 0.00120 -0.00192 -0.00072 -0.00263 D23 -3.13425 -0.00004 -0.00025 -0.00024 -0.00049 -3.13474 D24 0.00229 0.00001 -0.00023 0.00068 0.00046 0.00274 D25 3.12958 0.00004 0.00235 -0.00331 -0.00096 3.12862 D26 -0.01326 0.00021 0.00565 -0.00585 -0.00021 -0.01347 D27 -3.12032 0.00010 -0.00429 0.00980 0.00551 -3.11480 D28 0.01459 -0.00005 -0.00273 0.00431 0.00158 0.01617 D29 -3.13812 -0.00008 -0.00311 0.00361 0.00050 -3.13763 D30 0.94579 0.00007 -0.01282 0.01403 0.00121 0.94699 D31 3.05787 -0.00066 -0.01725 0.02016 0.00291 3.06078 D32 -1.10812 0.00062 -0.01419 0.01973 0.00554 -1.10258 D33 3.07395 0.00003 -0.01180 0.01214 0.00033 3.07429 D34 -1.09715 -0.00070 -0.01623 0.01826 0.00203 -1.09511 D35 1.02004 0.00058 -0.01317 0.01784 0.00467 1.02471 D36 -1.12437 -0.00001 -0.01218 0.01309 0.00091 -1.12346 D37 0.98772 -0.00073 -0.01661 0.01922 0.00261 0.99033 D38 3.10491 0.00055 -0.01355 0.01879 0.00525 3.11015 D39 -1.05544 0.00001 0.00094 -0.03137 -0.03043 -1.08587 D40 1.08467 -0.00047 -0.00397 -0.02617 -0.03015 1.05452 D41 -3.13692 -0.00026 -0.00269 -0.02689 -0.02958 3.11669 D42 3.11863 -0.00008 0.00192 -0.03217 -0.03024 3.08839 D43 -1.02445 -0.00056 -0.00299 -0.02697 -0.02996 -1.05441 D44 1.03715 -0.00035 -0.00171 -0.02769 -0.02939 1.00776 D45 1.00836 0.00014 0.00144 -0.03297 -0.03153 0.97683 D46 -3.13472 -0.00033 -0.00347 -0.02777 -0.03125 3.11722 D47 -1.07312 -0.00012 -0.00219 -0.02849 -0.03068 -1.10380 D48 -0.05778 0.00060 0.03216 0.02528 0.05744 -0.00034 D49 3.08789 0.00113 0.03950 0.02536 0.06485 -3.13044 D50 2.02542 0.00053 0.03392 0.01986 0.05379 2.07920 D51 -1.11210 0.00107 0.04126 0.01994 0.06120 -1.05090 D52 -2.15330 0.00088 0.03478 0.02133 0.05612 -2.09718 D53 0.99237 0.00141 0.04213 0.02141 0.06354 1.05591 D54 1.01765 -0.00043 -0.00648 0.00698 0.00050 1.01815 D55 3.11195 -0.00040 -0.00603 0.00653 0.00050 3.11245 D56 -1.08352 -0.00036 -0.00513 0.00532 0.00019 -1.08333 D57 -1.13576 0.00024 0.00078 -0.00265 -0.00187 -1.13762 D58 0.95855 0.00028 0.00124 -0.00310 -0.00186 0.95668 D59 3.04625 0.00031 0.00214 -0.00431 -0.00217 3.04408 D60 3.08967 0.00005 -0.00224 0.00214 -0.00011 3.08956 D61 -1.09922 0.00008 -0.00179 0.00169 -0.00010 -1.09932 D62 0.98849 0.00011 -0.00089 0.00048 -0.00041 0.98808 D63 2.38621 -0.00008 -0.00066 -0.00576 -0.00641 2.37980 D64 -0.79292 0.00003 0.01017 -0.02284 -0.01267 -0.80559 D65 -1.73611 -0.00015 -0.00547 0.00042 -0.00506 -1.74116 D66 1.36795 -0.00004 0.00536 -0.01667 -0.01132 1.35664 D67 0.32805 -0.00023 -0.00249 -0.00453 -0.00702 0.32103 D68 -2.85108 -0.00012 0.00833 -0.02161 -0.01328 -2.86436 D69 -0.00907 -0.00015 -0.00146 -0.00075 -0.00220 -0.01127 D70 -3.13866 -0.00011 -0.00104 0.00000 -0.00104 -3.13970 D71 3.10672 -0.00001 -0.00006 -0.00075 -0.00081 3.10591 D72 -0.02287 0.00002 0.00036 -0.00001 0.00035 -0.02252 D73 2.87928 0.00003 0.00347 -0.00507 -0.00160 2.87768 D74 -0.26396 0.00002 0.00296 -0.00448 -0.00152 -0.26548 D75 -0.27493 -0.00002 0.00304 -0.00587 -0.00283 -0.27776 D76 2.86502 -0.00003 0.00253 -0.00528 -0.00275 2.86227 D77 3.13075 -0.00001 -0.00122 0.00168 0.00047 3.13122 D78 -0.02789 -0.00003 -0.00182 0.00231 0.00049 -0.02740 D79 -0.00922 -0.00001 -0.00072 0.00110 0.00038 -0.00884 D80 3.11533 -0.00002 -0.00133 0.00173 0.00041 3.11574 D81 -3.13382 0.00002 0.00128 -0.00173 -0.00045 -3.13427 D82 -0.00250 0.00006 0.00247 -0.00307 -0.00059 -0.00309 D83 0.00617 0.00001 0.00079 -0.00116 -0.00037 0.00580 D84 3.13749 0.00005 0.00198 -0.00250 -0.00051 3.13698 D85 0.00616 -0.00001 -0.00009 0.00001 -0.00008 0.00608 D86 3.13890 -0.00001 -0.00008 -0.00006 -0.00014 3.13877 D87 -3.11863 0.00001 0.00052 -0.00062 -0.00010 -3.11873 D88 0.01411 0.00001 0.00053 -0.00069 -0.00016 0.01396 D89 3.13874 0.00001 0.00102 -0.00150 -0.00048 3.13826 D90 0.00006 0.00002 0.00084 -0.00108 -0.00025 -0.00019 D91 0.00598 0.00001 0.00100 -0.00142 -0.00042 0.00556 D92 -3.13270 0.00002 0.00082 -0.00101 -0.00019 -3.13289 D93 3.14145 -0.00001 -0.00095 0.00144 0.00049 -3.14124 D94 0.00417 -0.00003 -0.00145 0.00188 0.00043 0.00460 D95 -0.00306 -0.00002 -0.00077 0.00103 0.00026 -0.00280 D96 -3.14033 -0.00004 -0.00127 0.00147 0.00020 -3.14014 D97 -0.00012 0.00000 -0.00005 0.00010 0.00005 -0.00007 D98 -3.13142 -0.00004 -0.00124 0.00143 0.00019 -3.13123 D99 3.13715 0.00002 0.00045 -0.00033 0.00012 3.13726 D100 0.00585 -0.00002 -0.00073 0.00099 0.00026 0.00611 D101 -3.13180 0.00011 0.00247 -0.00025 0.00222 -3.12958 D102 0.00962 0.00026 0.00196 0.00295 0.00490 0.01452 D103 0.00594 -0.00039 -0.00447 -0.00031 -0.00477 0.00117 D104 -3.13582 -0.00024 -0.00498 0.00289 -0.00209 -3.13791 D105 -0.01312 0.00057 0.00140 0.00340 0.00480 -0.00832 D106 3.13234 -0.00017 -0.00333 0.00081 -0.00252 3.12982 D107 3.13240 0.00109 0.00848 0.00348 0.01196 -3.13883 D108 -0.00533 0.00035 0.00375 0.00088 0.00463 -0.00069 D109 3.13861 0.00017 0.00202 -0.00026 0.00176 3.14037 D110 -0.00270 0.00016 0.00224 -0.00059 0.00164 -0.00106 D111 -0.00281 0.00001 0.00254 -0.00347 -0.00094 -0.00375 D112 3.13906 0.00000 0.00275 -0.00380 -0.00105 3.13801 D113 3.14029 0.00014 0.00125 0.00060 0.00184 -3.14106 D114 0.00141 -0.00009 -0.00092 0.00033 -0.00059 0.00082 D115 -0.00159 0.00015 0.00103 0.00093 0.00196 0.00037 D116 -3.14047 -0.00007 -0.00113 0.00066 -0.00047 -3.14094 D117 0.00233 -0.00020 -0.00184 -0.00035 -0.00219 0.00014 D118 -3.13693 -0.00036 -0.00280 -0.00129 -0.00409 -3.14102 D119 3.14118 0.00002 0.00035 -0.00008 0.00027 3.14145 D120 0.00192 -0.00013 -0.00062 -0.00102 -0.00163 0.00029 D121 -3.13659 -0.00079 -0.00525 -0.00312 -0.00837 3.13823 D122 0.00119 -0.00005 -0.00059 -0.00056 -0.00115 0.00004 D123 0.00272 -0.00063 -0.00430 -0.00220 -0.00651 -0.00379 D124 3.14050 0.00010 0.00035 0.00035 0.00070 3.14120 Item Value Threshold Converged? Maximum Force 0.001881 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.316601 0.000006 NO RMS Displacement 0.056371 0.000004 NO Predicted change in Energy=-2.414158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981414 7.952258 6.715839 2 9 0 -1.980823 10.839843 2.777934 3 9 0 2.396567 9.302530 -0.066101 4 8 0 1.103858 8.448189 4.491539 5 7 0 1.114586 11.277353 5.059876 6 7 0 2.154841 11.024195 5.902035 7 7 0 2.662425 12.740392 4.505667 8 7 0 -0.487632 7.369968 6.516624 9 7 0 3.759534 4.145152 12.008958 10 6 0 3.051641 11.924737 5.527391 11 6 0 1.439871 12.299001 4.239430 12 6 0 -0.100160 10.476760 5.108319 13 6 0 -0.044077 9.215845 4.185372 14 6 0 -1.349128 8.355654 4.396787 15 6 0 -1.386344 7.134076 3.455230 16 6 0 -1.468781 7.892357 5.830894 17 6 0 -2.194103 7.234438 8.073986 18 6 0 -0.870228 6.998601 7.796998 19 6 0 2.976549 4.632151 11.297663 20 6 0 0.119022 6.395884 8.708029 21 6 0 -0.129768 6.296677 10.089550 22 6 0 0.799944 5.717194 10.941087 23 6 0 2.012406 5.227129 10.422840 24 6 0 2.276680 5.326196 9.045976 25 6 0 1.336820 5.905013 8.203331 26 6 0 0.083256 9.649771 2.721722 27 6 0 1.196258 9.272277 1.961727 28 6 0 1.306304 9.684404 0.639928 29 6 0 0.344907 10.470014 0.017610 30 6 0 -0.770137 10.853494 0.761517 31 6 0 -0.877871 10.441017 2.082574 32 1 0 4.014965 12.000893 6.012736 33 1 0 0.765599 12.687361 3.490520 34 1 0 0.925345 8.014475 5.348912 35 1 0 -2.207106 8.993217 4.174599 36 1 0 -2.747044 7.012805 8.974223 37 1 0 -1.049475 6.688497 10.508416 38 1 0 0.597545 5.649129 12.003735 39 1 0 3.209878 4.947932 8.644318 40 1 0 1.538328 5.971617 7.141382 41 1 0 1.967273 8.657775 2.406434 42 1 0 0.466256 10.770985 -1.016133 43 1 0 -1.553903 11.465596 0.331145 44 1 0 -0.943821 11.109676 4.834187 45 1 0 -0.222775 10.165350 6.144884 46 1 0 -0.510788 6.502259 3.616746 47 1 0 -2.284068 6.540886 3.642711 48 1 0 -1.400573 7.451986 2.410810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.984619 0.000000 3 F 8.760173 5.441820 0.000000 4 O 4.677917 4.262828 4.813842 0.000000 5 N 5.529529 3.870431 5.640837 2.885705 0.000000 6 N 6.039883 5.186301 6.216206 3.119274 1.362150 7 N 7.724248 5.306307 5.726311 4.566436 2.200780 8 N 2.568599 5.314834 7.442155 2.792198 4.467311 9 N 9.378250 12.766456 13.200882 9.059821 10.303096 10 C 7.320570 5.836283 6.212265 4.117430 2.095198 11 C 6.676417 3.995781 5.332139 3.873657 1.350077 12 C 4.154378 3.016525 5.864050 2.438274 1.455645 13 C 4.077728 2.892963 4.902987 1.414492 2.521323 14 C 2.864453 3.031653 5.902895 2.456558 3.878904 15 C 3.720919 3.813770 5.604675 3.000322 5.098656 16 C 1.753504 4.274392 7.190553 2.953183 4.327407 17 C 1.726177 6.410351 9.571430 5.018333 6.031372 18 C 2.556458 6.417131 8.820906 4.113926 5.453352 19 C 8.216663 11.648896 12.299755 8.024491 9.302452 20 C 4.000479 7.702218 9.519515 4.791727 6.174861 21 C 4.717496 8.804913 10.888286 6.122791 7.187014 22 C 6.094826 10.030517 11.685976 7.010518 8.099568 23 C 6.790171 10.290433 11.259412 6.810361 8.134659 24 C 6.322444 9.370965 9.942613 5.644931 7.256426 25 C 5.005097 8.049487 9.002761 4.505488 6.228382 26 C 5.312882 2.383244 3.639223 2.370164 3.029790 27 C 6.465058 3.635560 2.356638 2.662256 3.691277 28 C 7.635545 4.087946 1.353876 4.050199 4.702146 29 C 7.891120 3.628385 2.362061 4.967879 5.164169 30 C 6.982898 2.351995 3.621941 4.817719 4.712508 31 C 5.664447 1.363484 4.078591 3.701584 3.678814 32 H 8.113885 6.910967 6.844899 4.838419 3.137460 33 H 6.845728 3.385844 5.173654 4.368872 2.138409 34 H 4.139460 4.799838 5.757252 0.977274 3.281117 35 H 2.853253 2.326350 6.266818 3.370458 4.127303 36 H 2.457193 7.323067 10.650213 6.081466 6.958496 37 H 4.439946 8.823913 11.424920 6.628437 7.444955 38 H 6.787872 10.895270 12.738319 8.032695 8.953291 39 H 7.146825 9.801655 9.772175 5.825177 7.569679 40 H 4.952989 7.424536 7.986199 3.652923 5.715161 41 H 6.599866 4.526245 2.591029 2.266511 3.824921 42 H 8.922726 4.515294 2.604807 6.011353 6.131446 43 H 7.426011 2.561367 4.521380 5.785958 5.432970 44 H 4.202581 2.318699 6.199742 3.375487 2.077521 45 H 3.582437 3.857724 6.795716 2.728030 2.049959 46 H 4.220292 4.656098 5.464211 2.675629 5.246522 47 H 3.452879 4.395546 6.579537 3.979492 5.999444 48 H 4.613307 3.456739 4.896721 3.405000 5.289330 6 7 8 9 10 6 N 0.000000 7 N 2.269982 0.000000 8 N 4.551236 6.542801 0.000000 9 N 9.337600 11.462163 7.655299 0.000000 10 C 1.324985 1.364075 5.852431 10.150555 0.000000 11 C 2.213723 1.326780 5.761618 11.499203 2.096835 12 C 2.452488 3.622028 3.433018 10.129429 3.493723 13 C 3.324500 4.455353 3.006449 10.069156 4.326959 14 C 4.654533 5.943932 2.491478 10.088207 5.777835 15 C 5.801713 6.994764 3.199291 10.420172 6.851276 16 C 4.790000 6.505884 1.306051 8.918817 6.065180 17 C 6.163841 8.162983 2.314258 7.776471 7.483440 18 C 5.380273 7.502044 1.386958 6.878770 6.693205 19 C 8.405131 10.581751 6.508036 1.164549 9.299650 20 C 5.782683 8.023810 2.473687 5.405114 7.020323 21 C 6.715962 8.972043 3.747775 4.841473 7.912630 22 C 7.442583 9.706120 4.895445 3.517221 8.538842 23 C 7.352818 9.585644 5.108861 2.595940 8.360824 24 C 6.508947 8.702499 4.268026 3.517526 7.518094 25 C 5.671961 7.883677 2.884389 4.842463 6.807228 26 C 4.036694 4.403011 4.463708 11.404762 4.675313 27 C 4.417480 4.544127 5.215492 11.567396 4.815801 28 C 5.495892 5.110974 6.565849 12.882411 5.652661 29 C 6.181378 5.537883 7.248489 13.980558 6.308748 30 C 5.916888 5.418627 6.733203 13.857299 6.202185 31 C 4.911794 4.867463 5.407812 12.636319 5.432242 32 H 2.103867 2.155802 6.478638 9.885980 1.081367 33 H 3.242148 2.152042 6.245203 12.429674 3.155380 34 H 3.297881 5.105173 1.943050 8.207345 4.454563 35 H 5.112287 6.153312 3.328154 10.976417 6.170759 36 H 7.039748 9.057350 3.357425 7.731017 8.344607 37 H 7.091168 9.297130 4.088334 5.643298 8.309511 38 H 8.279326 10.524769 5.852118 3.501450 9.346062 39 H 6.749384 8.840280 4.905600 3.502483 7.643041 40 H 5.238760 7.350299 2.539729 5.653586 6.350962 41 H 4.225441 4.643035 4.957687 10.760318 4.646425 42 H 7.125763 6.260351 8.319811 14.979999 7.129731 43 H 6.707044 6.068703 7.494748 14.771352 6.958650 44 H 3.278615 3.971419 4.126029 11.050045 4.136251 45 H 2.539616 4.200268 2.832401 9.299943 3.768095 46 H 5.725035 7.055052 3.027003 9.706742 6.763485 47 H 6.701382 7.977866 3.489117 10.595224 7.810740 48 H 6.131093 6.990251 4.206887 11.387990 7.038522 11 12 13 14 15 11 C 0.000000 12 C 2.539139 0.000000 13 C 3.422115 1.563612 0.000000 14 C 4.832521 2.562282 1.577270 0.000000 15 C 5.939606 3.944682 2.582354 1.542779 0.000000 16 C 5.514665 3.012371 2.547380 1.511829 2.495108 17 C 7.318428 4.867487 4.865172 3.936102 4.689931 18 C 6.788748 4.463137 4.317701 3.692205 4.374435 19 C 10.533785 9.051717 8.984382 8.955336 9.316556 20 C 7.520626 5.446054 5.332280 4.958122 5.513887 21 C 8.527342 6.502817 6.586972 6.175255 6.804000 22 C 9.414982 7.581875 7.654581 7.376167 7.926251 23 C 9.411362 7.763098 7.684073 7.576337 7.983453 24 C 8.510179 6.905275 6.643851 6.628654 6.924060 25 C 7.523711 5.704813 5.386324 5.264004 5.609874 26 C 3.340997 2.532469 1.531919 2.555836 3.004410 27 C 3.795831 3.610058 2.546805 3.639877 3.670462 28 C 4.450884 4.751051 3.822728 4.788619 4.656227 29 C 4.729471 5.110132 4.369724 5.149511 5.093422 30 C 4.366865 4.414237 3.864174 4.448553 4.633560 31 C 3.670976 3.124299 2.572551 3.150619 3.616434 32 H 3.140795 4.480536 5.250864 6.683753 7.707197 33 H 1.079969 2.872903 3.631779 4.904801 5.955761 34 H 4.455654 2.678133 1.933105 2.489211 3.115291 35 H 4.922687 2.740794 2.174482 1.091779 2.155817 36 H 8.239684 5.826679 5.923893 4.970949 5.685551 37 H 8.773528 6.664322 6.883255 6.342020 7.075270 38 H 10.257424 8.446276 8.617421 8.305449 8.900439 39 H 8.750667 7.350345 6.977499 7.102015 7.268501 40 H 6.961811 5.207140 4.665514 4.642611 4.846930 41 H 4.110542 3.857871 2.742552 3.879600 3.829932 42 H 5.559110 6.157623 5.452940 6.199125 6.054117 43 H 4.993189 5.090438 4.711265 5.122803 5.343225 44 H 2.729509 1.089723 2.194789 2.817842 4.231164 45 H 3.308719 1.089256 2.184761 2.756722 4.216249 46 H 6.147766 4.264982 2.811531 2.178612 1.091732 47 H 6.883290 4.733769 3.530927 2.176264 1.092214 48 H 5.908091 4.256394 2.846112 2.182514 1.091826 16 17 18 19 20 16 C 0.000000 17 C 2.447531 0.000000 18 C 2.241123 1.372948 0.000000 19 C 7.763727 6.625681 5.714231 0.000000 20 C 3.610880 2.540814 1.473724 4.240568 0.000000 21 C 4.740812 3.033707 2.509337 3.725505 1.407245 22 C 5.999376 4.414365 3.783751 2.458064 2.431218 23 C 6.348863 5.219303 4.282842 1.431394 2.809175 24 C 5.563309 4.957223 3.776230 2.457969 2.431857 25 C 4.177247 3.775119 2.496419 3.726094 1.406665 26 C 3.894133 6.298168 5.804848 10.348643 6.813584 27 C 4.896639 7.280594 6.594722 10.576385 7.412602 28 C 6.152939 8.574403 7.948238 11.912275 8.793080 29 C 6.612719 9.045480 8.605007 12.970959 9.600674 30 C 5.912277 8.282357 8.022981 12.796607 9.154669 31 C 4.571077 6.921823 6.671202 11.554971 7.826465 32 H 6.854532 8.094466 7.216068 9.127274 7.338877 33 H 5.784624 7.713778 7.320088 11.433556 8.198973 34 H 2.445211 4.214907 3.201439 7.143892 3.814926 35 H 2.121399 4.277697 4.345977 9.829915 5.719179 36 H 3.505436 1.079486 2.215513 6.620076 2.943771 37 H 4.848124 2.744937 2.734974 4.589155 2.166195 38 H 6.885182 5.074390 4.655327 2.681873 3.412961 39 H 6.202809 5.895456 4.644401 2.682238 3.413797 40 H 3.801227 4.049137 2.699198 4.597534 2.156111 41 H 4.911136 7.173847 6.313672 9.812147 6.945666 42 H 7.675458 10.110140 9.679275 13.986295 10.668712 43 H 6.559156 8.846702 8.726994 13.692534 9.933421 44 H 3.408834 5.203553 5.067998 9.955107 6.193232 45 H 2.611056 4.024650 3.630010 8.209939 4.571150 46 H 2.784345 4.820438 4.224933 8.640330 5.131193 47 H 2.698020 4.486123 4.412091 9.482387 5.608326 48 H 3.448994 5.722637 5.431192 10.299846 6.563497 21 22 23 24 25 21 C 0.000000 22 C 1.387544 0.000000 23 C 2.417420 1.406701 0.000000 24 C 2.796761 2.434148 1.405493 0.000000 25 C 2.421177 2.796215 2.417056 1.388674 0.000000 26 C 8.097746 9.139844 9.087826 7.968726 6.755936 27 C 8.756372 9.665639 9.413806 8.180798 7.093367 28 C 10.140727 11.050295 10.773636 9.518258 8.455164 29 C 10.912654 11.921355 11.770182 10.568916 9.424922 30 C 10.401291 11.509578 11.521271 10.414719 9.181903 31 C 9.046926 10.178547 10.251749 9.197910 7.933717 32 H 8.144772 8.608710 8.327253 7.534836 7.009346 33 H 9.229828 10.202713 10.259954 9.345224 8.278716 34 H 5.151479 6.046953 5.890309 4.766679 3.573073 35 H 6.824464 8.096915 8.427823 7.568467 6.190889 36 H 2.933757 4.257733 5.285782 5.299774 4.301096 37 H 1.083898 2.133304 3.393823 3.880452 3.409057 38 H 2.147652 1.083891 2.163134 3.416449 3.880087 39 H 3.880855 3.416825 2.162182 1.084099 2.149143 40 H 3.402925 3.879136 3.398084 2.142244 1.082949 41 H 8.306782 9.102196 8.719755 7.434962 6.448193 42 H 11.987947 12.985656 12.805273 11.583152 10.461075 43 H 11.134287 12.294535 12.388677 11.327571 10.062191 44 H 7.172620 8.331494 8.635779 7.845982 6.606132 45 H 5.525909 6.620846 6.905285 6.170982 4.981969 46 H 6.487267 7.481999 7.369896 6.215275 4.980675 47 H 6.801645 7.965921 8.133621 7.174341 5.857852 48 H 7.868464 8.978719 8.988383 7.878236 6.590884 26 27 28 29 30 26 C 0.000000 27 C 1.399596 0.000000 28 C 2.414728 1.388924 0.000000 29 C 2.837866 2.436998 1.388793 0.000000 30 C 2.453495 2.794184 2.386035 1.394195 0.000000 31 C 1.399410 2.383814 2.724759 2.400022 1.388141 32 H 5.640646 5.639249 6.447483 7.194056 7.196460 33 H 3.206805 3.766361 4.175642 4.141824 3.628913 34 H 3.207091 3.623325 5.010820 5.898251 5.654988 35 H 2.790639 4.069098 5.031469 5.096494 4.144229 36 H 7.352410 8.356431 9.645078 10.086296 9.279417 37 H 8.407426 9.206798 10.578856 11.238380 10.603173 38 H 10.120543 10.692408 12.079813 12.921763 12.463685 39 H 8.182920 8.210460 9.493577 10.635861 10.623311 40 H 5.931226 6.151439 7.490496 8.509286 8.358494 41 H 2.152437 1.081592 2.147415 3.409217 3.875610 42 H 3.921145 3.412723 2.151483 1.083483 2.166914 43 H 3.419411 3.877220 3.383604 2.166788 1.083595 44 H 2.765632 4.025792 4.968528 5.026868 4.084414 45 H 3.475272 4.506666 5.733579 6.161053 5.454704 46 H 3.325776 3.650493 4.721156 5.424858 5.210840 47 H 4.014674 4.732745 5.638189 5.957425 5.402949 48 H 2.669958 3.202916 3.930254 4.228783 3.832477 31 32 33 34 35 31 C 0.000000 32 H 6.466779 0.000000 33 H 3.119193 4.170275 0.000000 34 H 4.450692 5.087037 5.031402 0.000000 35 H 2.870463 7.151156 4.790787 3.485569 0.000000 36 H 7.920938 8.909332 8.637722 5.256678 5.220149 37 H 9.225273 8.607047 9.409131 5.681427 6.838793 38 H 11.116136 9.376340 11.047162 7.070289 8.963502 39 H 9.483679 7.570842 9.614307 5.048017 8.104716 40 H 7.169735 6.615115 7.682912 2.786030 5.653330 41 H 3.373379 5.326809 4.342445 3.187103 4.545808 42 H 3.393751 7.969380 4.906325 6.951468 6.103362 43 H 2.138758 7.973664 4.105417 6.575325 4.616434 44 H 2.832460 5.174245 2.686383 3.652259 2.551537 45 H 4.124016 4.620079 3.792503 2.564764 3.032076 46 H 4.242906 7.513867 6.316692 2.711029 3.064893 47 H 4.429722 8.666402 6.863147 3.922107 2.510529 48 H 3.052092 7.936907 5.767775 3.789292 2.477265 36 37 38 39 40 36 H 0.000000 37 H 2.310988 0.000000 38 H 4.714216 2.455390 0.000000 39 H 6.313276 4.964526 4.312963 0.000000 40 H 4.775750 4.306688 4.963018 2.469985 0.000000 41 H 8.250246 8.866845 10.150679 7.363300 5.460693 42 H 11.147037 12.319878 13.991698 11.608605 9.525142 43 H 9.795597 11.253976 13.217767 11.588028 9.280357 44 H 6.097200 7.194085 9.143074 8.350892 6.154987 45 H 4.931087 5.640243 7.442802 6.726940 4.656381 46 H 5.827869 6.915199 8.502812 6.444825 4.111388 47 H 5.372343 6.977386 8.888512 7.598488 5.213011 48 H 6.714480 8.141094 9.963282 8.147587 5.762547 41 42 43 44 45 41 H 0.000000 42 H 4.293330 0.000000 43 H 4.958767 2.525607 0.000000 44 H 4.514452 6.027378 4.558099 0.000000 45 H 4.587494 7.219538 6.104270 1.769064 0.000000 46 H 3.500270 6.374968 6.043011 4.785183 4.460120 47 H 4.907495 6.867522 5.979329 4.908128 4.862770 48 H 3.577197 5.122963 4.523006 4.411358 4.763703 46 47 48 46 H 0.000000 47 H 1.773891 0.000000 48 H 1.774255 1.768685 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2263345 0.0710108 0.0646372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2302695910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.048151 -0.002498 0.006823 Rot= 0.999999 0.000120 -0.000726 0.001109 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3709. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3682 3540. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3709. Iteration 1 A^-1*A deviation from orthogonality is 5.16D-15 for 3669 731. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44213328 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000226567 0.000611661 -0.000204681 2 9 -0.000483267 -0.000057246 0.000325022 3 9 -0.000769266 0.000268381 0.000361182 4 8 -0.000923984 0.000713853 -0.000553119 5 7 -0.000278093 -0.001023820 0.000811251 6 7 -0.000020295 -0.000459873 0.000101961 7 7 -0.000700216 -0.000316516 -0.000251694 8 7 0.000109020 0.000587021 0.000271771 9 7 -0.000466590 0.000411068 -0.000434871 10 6 -0.001048210 0.000286976 -0.000558049 11 6 0.001308313 0.000821661 0.000532314 12 6 0.000860970 -0.000219219 -0.000370794 13 6 0.000412939 0.000195289 0.000020862 14 6 0.000680202 0.000234491 0.000107387 15 6 0.000062416 0.000046289 0.000346591 16 6 -0.000197106 -0.000524808 -0.000114604 17 6 0.000061001 -0.000038661 -0.000350661 18 6 0.000356628 -0.000038485 -0.000312564 19 6 0.000757868 -0.000742479 0.000758102 20 6 0.000227370 -0.000016113 0.000037240 21 6 0.000428955 -0.000175584 -0.000619622 22 6 0.000361196 -0.000045586 -0.000752813 23 6 0.000071438 0.000073075 0.000120768 24 6 -0.000735340 0.000220073 0.000540920 25 6 -0.000556817 0.000109925 0.000180435 26 6 -0.000206269 -0.000012364 -0.000372871 27 6 -0.000153771 -0.000080903 -0.000009943 28 6 0.000809347 -0.000213071 -0.000537788 29 6 0.000149633 -0.000143255 0.000074516 30 6 0.000111733 -0.000146296 0.000208236 31 6 0.000284970 -0.000038969 -0.000064733 32 1 0.000111900 0.000017650 0.000019541 33 1 0.000012573 0.000210533 -0.000383101 34 1 0.000427718 -0.000936218 0.000856840 35 1 -0.000396575 0.000511899 -0.000305803 36 1 -0.000063880 -0.000084527 0.000187414 37 1 -0.000341457 0.000226038 0.000031338 38 1 0.000173560 -0.000106247 0.000268659 39 1 0.000215465 -0.000083659 0.000116617 40 1 -0.000100365 0.000216352 -0.000302305 41 1 0.000084493 0.000106484 0.000086696 42 1 0.000123270 0.000014884 -0.000173231 43 1 -0.000256108 0.000146213 -0.000030873 44 1 -0.000208346 0.000353320 -0.000288148 45 1 -0.000026983 -0.000344155 0.000672220 46 1 0.000317234 -0.000166698 0.000014342 47 1 -0.000393784 -0.000407395 0.000142574 48 1 0.000033077 0.000039013 -0.000202531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308313 RMS 0.000406994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001411475 RMS 0.000308750 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.59D-04 DEPred=-2.41D-04 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.2426D-01 5.3413D-01 Trust test= 6.58D-01 RLast= 1.78D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00221 0.00231 0.00340 0.00585 0.00655 Eigenvalues --- 0.00953 0.01105 0.01157 0.01305 0.01481 Eigenvalues --- 0.01599 0.01622 0.01673 0.01736 0.01738 Eigenvalues --- 0.01926 0.02020 0.02023 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02457 0.02489 0.02802 0.04162 0.04379 Eigenvalues --- 0.04683 0.05320 0.05372 0.05503 0.05568 Eigenvalues --- 0.05851 0.06704 0.07552 0.09646 0.12701 Eigenvalues --- 0.15695 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16017 0.16307 0.17113 Eigenvalues --- 0.17646 0.18074 0.20016 0.21764 0.22042 Eigenvalues --- 0.22389 0.22692 0.23106 0.23527 0.23717 Eigenvalues --- 0.23751 0.24298 0.24611 0.24948 0.24992 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25245 Eigenvalues --- 0.25777 0.26363 0.27078 0.28248 0.28892 Eigenvalues --- 0.29220 0.30371 0.32135 0.33978 0.34354 Eigenvalues --- 0.34445 0.34496 0.34614 0.34822 0.35137 Eigenvalues --- 0.35350 0.35372 0.35388 0.35446 0.35457 Eigenvalues --- 0.35496 0.35680 0.35763 0.35873 0.35940 Eigenvalues --- 0.36337 0.38069 0.40690 0.41161 0.41871 Eigenvalues --- 0.42358 0.42704 0.43367 0.44761 0.45129 Eigenvalues --- 0.45957 0.46077 0.46120 0.46414 0.46533 Eigenvalues --- 0.47233 0.47517 0.47729 0.48710 0.50400 Eigenvalues --- 0.51548 0.52512 0.52687 0.54703 0.58629 Eigenvalues --- 0.61665 0.63484 1.25637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.85732417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52156 0.19943 0.22210 0.05691 Iteration 1 RMS(Cart)= 0.05228538 RMS(Int)= 0.00027832 Iteration 2 RMS(Cart)= 0.00076197 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31364 -0.00010 0.00180 -0.00307 -0.00128 3.31236 R2 3.26200 0.00027 0.00052 -0.00029 0.00023 3.26223 R3 2.57661 0.00054 0.00071 -0.00061 0.00009 2.57670 R4 2.55845 -0.00088 -0.00211 0.00253 0.00042 2.55887 R5 2.67300 -0.00022 -0.00153 0.00215 0.00062 2.67362 R6 1.84678 0.00109 -0.00029 0.00158 0.00129 1.84807 R7 2.57409 -0.00045 0.00048 -0.00127 -0.00079 2.57330 R8 2.55127 0.00079 0.00103 -0.00078 0.00024 2.55152 R9 2.75077 -0.00078 -0.00203 0.00214 0.00011 2.75088 R10 2.50386 -0.00001 -0.00028 0.00042 0.00014 2.50400 R11 2.57773 -0.00033 -0.00011 -0.00019 -0.00030 2.57743 R12 2.50725 -0.00130 -0.00126 0.00074 -0.00051 2.50674 R13 2.46808 -0.00031 -0.00092 0.00123 0.00030 2.46838 R14 2.62097 -0.00062 -0.00029 -0.00018 -0.00048 2.62049 R15 2.20068 -0.00075 -0.00029 0.00015 -0.00014 2.20054 R16 2.04349 0.00011 0.00022 -0.00023 -0.00001 2.04347 R17 2.04085 0.00033 0.00042 -0.00019 0.00024 2.04108 R18 2.95480 -0.00037 0.00003 -0.00070 -0.00067 2.95413 R19 2.05928 0.00044 0.00052 -0.00003 0.00048 2.05976 R20 2.05840 0.00074 0.00063 0.00000 0.00063 2.05902 R21 2.98061 -0.00085 -0.00131 0.00083 -0.00048 2.98013 R22 2.89491 0.00006 0.00034 -0.00044 -0.00009 2.89482 R23 2.91543 0.00021 0.00004 0.00035 0.00039 2.91582 R24 2.85694 -0.00074 -0.00077 0.00011 -0.00067 2.85628 R25 2.06316 0.00067 0.00072 -0.00039 0.00033 2.06349 R26 2.06307 0.00036 0.00025 0.00012 0.00037 2.06344 R27 2.06399 0.00057 0.00056 -0.00002 0.00054 2.06452 R28 2.06325 0.00020 0.00049 -0.00044 0.00005 2.06330 R29 2.59450 0.00024 0.00014 0.00002 0.00016 2.59466 R30 2.03993 0.00021 0.00026 -0.00012 0.00014 2.04007 R31 2.78493 -0.00005 -0.00008 0.00010 0.00003 2.78496 R32 2.70494 0.00053 0.00034 0.00014 0.00048 2.70542 R33 2.65931 -0.00045 -0.00030 -0.00004 -0.00034 2.65897 R34 2.65821 -0.00066 -0.00028 -0.00032 -0.00060 2.65761 R35 2.62208 0.00035 -0.00005 0.00048 0.00043 2.62251 R36 2.04827 0.00038 0.00047 -0.00018 0.00029 2.04856 R37 2.65828 -0.00048 -0.00013 -0.00036 -0.00049 2.65779 R38 2.04826 0.00024 0.00036 -0.00022 0.00014 2.04839 R39 2.65600 -0.00032 -0.00022 -0.00003 -0.00025 2.65575 R40 2.62421 0.00039 -0.00001 0.00046 0.00045 2.62466 R41 2.04865 0.00017 0.00033 -0.00029 0.00005 2.04870 R42 2.04648 0.00029 0.00024 0.00003 0.00027 2.04675 R43 2.64485 0.00000 0.00012 -0.00021 -0.00009 2.64476 R44 2.64450 -0.00018 -0.00033 0.00050 0.00016 2.64466 R45 2.62469 0.00012 0.00039 -0.00052 -0.00013 2.62455 R46 2.04391 0.00004 0.00004 0.00004 0.00008 2.04399 R47 2.62444 -0.00006 0.00037 -0.00068 -0.00031 2.62413 R48 2.63465 0.00032 -0.00006 0.00045 0.00039 2.63503 R49 2.04749 0.00018 0.00028 -0.00017 0.00010 2.04759 R50 2.62321 -0.00003 -0.00005 0.00005 0.00001 2.62321 R51 2.04770 0.00028 0.00030 -0.00006 0.00023 2.04793 A1 1.56022 -0.00048 -0.00071 0.00021 -0.00051 1.55971 A2 1.85720 0.00141 0.00142 0.00185 0.00328 1.86048 A3 1.90960 0.00002 -0.00105 0.00208 0.00104 1.91064 A4 2.11123 -0.00013 -0.00147 0.00185 0.00038 2.11161 A5 2.26203 0.00011 0.00244 -0.00378 -0.00134 2.26069 A6 1.78827 -0.00058 0.00111 -0.00329 -0.00218 1.78609 A7 1.78677 -0.00019 0.00126 -0.00304 -0.00179 1.78498 A8 1.96553 -0.00005 -0.00026 0.00025 -0.00002 1.96551 A9 2.00984 0.00062 -0.00122 0.00373 0.00251 2.01235 A10 2.12223 -0.00028 0.00088 -0.00221 -0.00133 2.12091 A11 2.15107 -0.00034 0.00034 -0.00152 -0.00117 2.14990 A12 1.93031 0.00013 -0.00011 0.00052 0.00041 1.93072 A13 2.14493 0.00019 -0.00009 0.00084 0.00075 2.14568 A14 2.20783 -0.00032 0.00022 -0.00138 -0.00116 2.20668 A15 1.97572 0.00066 -0.00086 0.00299 0.00213 1.97784 A16 1.89469 -0.00020 0.00180 -0.00280 -0.00101 1.89368 A17 1.85756 -0.00024 -0.00045 -0.00056 -0.00101 1.85655 A18 1.92586 -0.00009 -0.00094 0.00175 0.00081 1.92667 A19 1.91262 -0.00033 0.00074 -0.00252 -0.00179 1.91083 A20 1.89472 0.00019 -0.00024 0.00102 0.00078 1.89550 A21 1.91664 -0.00004 0.00150 -0.00273 -0.00122 1.91542 A22 1.92463 0.00021 -0.00257 0.00355 0.00098 1.92561 A23 1.86824 -0.00001 0.00144 -0.00142 0.00002 1.86826 A24 1.90815 -0.00068 -0.00070 -0.00123 -0.00192 1.90623 A25 1.91614 0.00063 -0.00024 0.00219 0.00196 1.91810 A26 1.92977 -0.00009 0.00062 -0.00037 0.00025 1.93002 A27 1.94978 0.00058 -0.00067 0.00221 0.00155 1.95133 A28 1.93881 -0.00088 -0.00321 0.00177 -0.00144 1.93737 A29 1.88018 0.00004 0.00148 -0.00161 -0.00014 1.88004 A30 1.91173 0.00017 0.00030 -0.00092 -0.00061 1.91112 A31 1.89571 -0.00006 0.00121 -0.00007 0.00114 1.89685 A32 1.88579 0.00016 0.00105 -0.00154 -0.00050 1.88528 A33 1.92688 -0.00005 -0.00063 0.00076 0.00013 1.92701 A34 1.92314 0.00009 0.00054 -0.00041 0.00013 1.92327 A35 1.93217 0.00003 -0.00002 0.00011 0.00009 1.93226 A36 1.89597 -0.00004 0.00025 -0.00059 -0.00034 1.89563 A37 1.89704 -0.00003 -0.00037 0.00019 -0.00017 1.89686 A38 1.88770 0.00000 0.00024 -0.00009 0.00015 1.88785 A39 1.97875 0.00048 0.00047 0.00017 0.00065 1.97940 A40 2.13712 0.00016 -0.00116 0.00236 0.00122 2.13834 A41 2.16659 -0.00062 0.00089 -0.00252 -0.00162 2.16497 A42 1.93103 0.00017 0.00001 0.00054 0.00055 1.93158 A43 2.10354 -0.00003 0.00070 -0.00116 -0.00045 2.10309 A44 2.24836 -0.00014 -0.00072 0.00069 -0.00003 2.24833 A45 1.98913 -0.00011 0.00050 -0.00117 -0.00066 1.98847 A46 2.08865 -0.00022 -0.00070 0.00079 0.00010 2.08874 A47 2.20533 0.00033 0.00020 0.00036 0.00056 2.20589 A48 2.11419 0.00031 0.00064 -0.00038 0.00025 2.11444 A49 2.09676 -0.00013 -0.00036 0.00040 0.00004 2.09681 A50 2.07223 -0.00018 -0.00028 -0.00001 -0.00029 2.07194 A51 2.11002 0.00012 0.00014 0.00005 0.00019 2.11021 A52 2.09891 -0.00020 -0.00030 -0.00012 -0.00042 2.09849 A53 2.07413 0.00008 0.00016 0.00007 0.00023 2.07436 A54 2.09084 0.00026 0.00049 -0.00020 0.00029 2.09113 A55 2.09761 0.00011 0.00038 -0.00009 0.00029 2.09790 A56 2.09470 -0.00037 -0.00087 0.00029 -0.00058 2.09412 A57 2.09464 0.00023 0.00030 0.00000 0.00029 2.09493 A58 2.09597 0.00033 0.00068 -0.00032 0.00036 2.09633 A59 2.09257 -0.00057 -0.00097 0.00032 -0.00065 2.09192 A60 2.09042 0.00040 0.00076 -0.00028 0.00048 2.09090 A61 2.09464 -0.00040 -0.00086 0.00025 -0.00060 2.09404 A62 2.09811 0.00000 0.00010 0.00002 0.00012 2.09823 A63 2.11025 -0.00003 -0.00013 0.00012 -0.00001 2.11024 A64 2.08456 -0.00022 -0.00057 0.00022 -0.00034 2.08422 A65 2.08832 0.00025 0.00071 -0.00035 0.00036 2.08868 A66 2.10425 0.00036 0.00090 -0.00143 -0.00052 2.10373 A67 2.14057 -0.00055 -0.00103 0.00132 0.00029 2.14086 A68 2.03831 0.00019 0.00012 0.00010 0.00022 2.03852 A69 2.09410 -0.00005 0.00029 -0.00048 -0.00019 2.09391 A70 2.09077 -0.00001 -0.00031 0.00038 0.00008 2.09085 A71 2.09832 0.00006 0.00001 0.00009 0.00011 2.09842 A72 2.06735 0.00017 0.00083 -0.00096 -0.00013 2.06721 A73 2.07526 -0.00010 0.00001 -0.00022 -0.00021 2.07506 A74 2.14058 -0.00007 -0.00084 0.00118 0.00034 2.14092 A75 2.06025 0.00002 0.00055 -0.00079 -0.00024 2.06001 A76 2.10265 -0.00012 -0.00106 0.00128 0.00022 2.10287 A77 2.12028 0.00010 0.00051 -0.00049 0.00002 2.12030 A78 2.08074 -0.00001 -0.00012 0.00025 0.00013 2.08087 A79 2.11991 0.00010 0.00059 -0.00067 -0.00008 2.11984 A80 2.08253 -0.00009 -0.00048 0.00042 -0.00006 2.08247 A81 2.08063 -0.00012 -0.00009 0.00029 0.00021 2.08084 A82 2.05015 0.00021 0.00010 -0.00005 0.00006 2.05021 A83 2.15240 -0.00009 -0.00002 -0.00025 -0.00027 2.15213 A84 3.14156 -0.00003 -0.00096 0.00359 0.00264 3.14420 A85 3.14511 -0.00019 -0.00135 -0.00390 -0.00525 3.13986 D1 0.00602 -0.00024 -0.00216 -0.00479 -0.00695 -0.00093 D2 3.10813 0.00005 0.00496 -0.00456 0.00042 3.10855 D3 0.00313 0.00018 0.00094 0.00477 0.00572 0.00884 D4 -3.11638 0.00008 0.00102 0.00159 0.00262 -3.11377 D5 1.27591 -0.00040 -0.02034 0.03068 0.01034 1.28626 D6 -0.82793 0.00034 -0.01880 0.03169 0.01289 -0.81503 D7 -2.92805 0.00033 -0.01895 0.03097 0.01202 -2.91602 D8 0.00042 0.00005 0.00081 -0.00040 0.00041 0.00083 D9 3.11694 0.00010 -0.00179 0.00538 0.00358 3.12052 D10 -0.00212 0.00001 -0.00035 0.00060 0.00025 -0.00186 D11 -3.12866 -0.00007 -0.00224 0.00230 0.00006 -3.12860 D12 -3.11580 -0.00005 0.00264 -0.00595 -0.00331 -3.11911 D13 0.04084 -0.00012 0.00076 -0.00426 -0.00350 0.03734 D14 -1.55174 0.00016 -0.00585 0.01206 0.00621 -1.54554 D15 2.58679 -0.00003 -0.00537 0.00983 0.00446 2.59125 D16 0.55030 -0.00002 -0.00575 0.01033 0.00458 0.55488 D17 1.55915 0.00022 -0.00913 0.01926 0.01013 1.56928 D18 -0.58549 0.00003 -0.00865 0.01703 0.00838 -0.57711 D19 -2.62198 0.00004 -0.00903 0.01753 0.00850 -2.61349 D20 0.00141 -0.00009 -0.00105 0.00009 -0.00096 0.00045 D21 3.13369 0.00002 -0.00030 0.00081 0.00051 3.13420 D22 -0.00263 0.00009 0.00085 0.00026 0.00111 -0.00152 D23 -3.13474 -0.00001 0.00008 -0.00047 -0.00039 -3.13512 D24 0.00274 -0.00006 -0.00026 -0.00052 -0.00078 0.00197 D25 3.12862 0.00003 0.00171 -0.00226 -0.00056 3.12806 D26 -0.01347 0.00023 0.00276 0.00343 0.00619 -0.00728 D27 -3.11480 -0.00009 -0.00447 0.00306 -0.00139 -3.11619 D28 0.01617 -0.00009 -0.00204 0.00035 -0.00168 0.01449 D29 -3.13763 -0.00009 -0.00176 -0.00069 -0.00244 -3.14007 D30 0.94699 -0.00001 -0.00803 -0.00670 -0.01473 0.93226 D31 3.06078 -0.00021 -0.01070 -0.00480 -0.01550 3.04527 D32 -1.10258 -0.00035 -0.01053 -0.00466 -0.01519 -1.11778 D33 3.07429 0.00013 -0.00700 -0.00694 -0.01394 3.06035 D34 -1.09511 -0.00007 -0.00967 -0.00504 -0.01472 -1.10983 D35 1.02471 -0.00021 -0.00950 -0.00490 -0.01440 1.01031 D36 -1.12346 0.00010 -0.00741 -0.00618 -0.01360 -1.13705 D37 0.99033 -0.00009 -0.01009 -0.00428 -0.01437 0.97596 D38 3.11015 -0.00024 -0.00992 -0.00414 -0.01406 3.09610 D39 -1.08587 0.00026 0.01526 0.02408 0.03934 -1.04653 D40 1.05452 0.00026 0.01289 0.02574 0.03863 1.09314 D41 3.11669 -0.00003 0.01322 0.02389 0.03711 -3.12938 D42 3.08839 0.00062 0.01545 0.02601 0.04147 3.12986 D43 -1.05441 0.00061 0.01309 0.02767 0.04076 -1.01365 D44 1.00776 0.00032 0.01342 0.02582 0.03924 1.04700 D45 0.97683 0.00033 0.01581 0.02432 0.04013 1.01696 D46 3.11722 0.00032 0.01344 0.02598 0.03942 -3.12655 D47 -1.10380 0.00003 0.01377 0.02413 0.03790 -1.06589 D48 -0.00034 -0.00018 -0.01260 0.01793 0.00533 0.00499 D49 -3.13044 -0.00021 -0.01258 0.01954 0.00695 -3.12349 D50 2.07920 0.00012 -0.01009 0.01505 0.00495 2.08416 D51 -1.05090 0.00008 -0.01007 0.01666 0.00658 -1.04431 D52 -2.09718 -0.00037 -0.01072 0.01471 0.00399 -2.09319 D53 1.05591 -0.00041 -0.01070 0.01631 0.00562 1.06152 D54 1.01815 -0.00037 -0.00336 -0.00308 -0.00644 1.01171 D55 3.11245 -0.00039 -0.00310 -0.00359 -0.00669 3.10576 D56 -1.08333 -0.00031 -0.00247 -0.00389 -0.00636 -1.08969 D57 -1.13762 0.00024 0.00098 -0.00621 -0.00523 -1.14286 D58 0.95668 0.00022 0.00123 -0.00672 -0.00549 0.95119 D59 3.04408 0.00030 0.00186 -0.00702 -0.00516 3.03892 D60 3.08956 -0.00001 -0.00116 -0.00378 -0.00494 3.08462 D61 -1.09932 -0.00003 -0.00091 -0.00430 -0.00520 -1.10452 D62 0.98808 0.00005 -0.00028 -0.00460 -0.00487 0.98321 D63 2.37980 -0.00031 0.00227 -0.00674 -0.00447 2.37533 D64 -0.80559 0.00004 0.01016 -0.00641 0.00376 -0.80183 D65 -1.74116 -0.00006 -0.00054 -0.00336 -0.00391 -1.74507 D66 1.35664 0.00029 0.00734 -0.00303 0.00432 1.36095 D67 0.32103 0.00006 0.00169 -0.00486 -0.00317 0.31786 D68 -2.86436 0.00041 0.00958 -0.00452 0.00506 -2.85930 D69 -0.01127 -0.00010 0.00036 -0.00396 -0.00361 -0.01488 D70 -3.13970 -0.00009 0.00006 -0.00285 -0.00278 3.14070 D71 3.10591 0.00001 0.00029 -0.00048 -0.00019 3.10572 D72 -0.02252 0.00002 0.00000 0.00064 0.00064 -0.02188 D73 2.87768 0.00003 0.00252 -0.00275 -0.00023 2.87745 D74 -0.26548 0.00003 0.00219 -0.00233 -0.00014 -0.26562 D75 -0.27776 0.00002 0.00283 -0.00394 -0.00110 -0.27886 D76 2.86227 0.00002 0.00251 -0.00352 -0.00101 2.86126 D77 3.13122 -0.00002 -0.00086 0.00090 0.00003 3.13125 D78 -0.02740 -0.00003 -0.00121 0.00104 -0.00017 -0.02757 D79 -0.00884 -0.00002 -0.00054 0.00049 -0.00006 -0.00889 D80 3.11574 -0.00003 -0.00089 0.00063 -0.00026 3.11547 D81 -3.13427 0.00002 0.00089 -0.00093 -0.00004 -3.13430 D82 -0.00309 0.00006 0.00158 -0.00096 0.00062 -0.00246 D83 0.00580 0.00002 0.00058 -0.00052 0.00006 0.00586 D84 3.13698 0.00006 0.00127 -0.00055 0.00072 3.13769 D85 0.00608 0.00000 -0.00001 -0.00003 -0.00004 0.00605 D86 3.13877 0.00000 0.00001 -0.00013 -0.00012 3.13865 D87 -3.11873 0.00002 0.00034 -0.00016 0.00017 -3.11855 D88 0.01396 0.00001 0.00036 -0.00027 0.00009 0.01405 D89 3.13826 0.00001 0.00075 -0.00083 -0.00009 3.13817 D90 -0.00019 0.00002 0.00055 -0.00041 0.00014 -0.00005 D91 0.00556 0.00002 0.00072 -0.00073 -0.00001 0.00555 D92 -3.13289 0.00002 0.00052 -0.00030 0.00022 -3.13267 D93 -3.14124 -0.00001 -0.00071 0.00080 0.00009 -3.14116 D94 0.00460 -0.00003 -0.00096 0.00071 -0.00025 0.00435 D95 -0.00280 -0.00002 -0.00051 0.00037 -0.00014 -0.00294 D96 -3.14014 -0.00004 -0.00076 0.00029 -0.00048 -3.14062 D97 -0.00007 0.00000 -0.00005 0.00010 0.00004 -0.00003 D98 -3.13123 -0.00004 -0.00074 0.00012 -0.00061 -3.13184 D99 3.13726 0.00002 0.00019 0.00018 0.00038 3.13764 D100 0.00611 -0.00003 -0.00049 0.00021 -0.00028 0.00583 D101 -3.12958 0.00000 0.00016 0.00026 0.00042 -3.12916 D102 0.01452 -0.00009 -0.00150 0.00178 0.00029 0.01481 D103 0.00117 0.00003 0.00014 -0.00125 -0.00111 0.00006 D104 -3.13791 -0.00006 -0.00152 0.00027 -0.00125 -3.13915 D105 -0.00832 -0.00010 -0.00171 0.00229 0.00058 -0.00774 D106 3.12982 0.00003 -0.00043 0.00032 -0.00010 3.12971 D107 -3.13883 -0.00013 -0.00170 0.00385 0.00216 -3.13667 D108 -0.00069 -0.00001 -0.00041 0.00189 0.00147 0.00078 D109 3.14037 -0.00001 0.00015 0.00025 0.00040 3.14078 D110 -0.00106 -0.00002 0.00029 -0.00027 0.00002 -0.00104 D111 -0.00375 0.00007 0.00182 -0.00128 0.00054 -0.00321 D112 3.13801 0.00006 0.00195 -0.00180 0.00015 3.13816 D113 -3.14106 -0.00002 -0.00031 0.00071 0.00040 -3.14066 D114 0.00082 -0.00001 -0.00019 -0.00008 -0.00027 0.00055 D115 0.00037 0.00000 -0.00044 0.00123 0.00079 0.00116 D116 -3.14094 0.00001 -0.00033 0.00044 0.00011 -3.14083 D117 0.00014 0.00002 0.00017 -0.00062 -0.00045 -0.00031 D118 -3.14102 0.00004 0.00063 -0.00144 -0.00081 3.14136 D119 3.14145 0.00001 0.00006 0.00017 0.00023 -3.14151 D120 0.00029 0.00003 0.00051 -0.00064 -0.00013 0.00016 D121 3.13823 0.00011 0.00153 -0.00289 -0.00137 3.13686 D122 0.00004 -0.00001 0.00026 -0.00096 -0.00069 -0.00066 D123 -0.00379 0.00009 0.00108 -0.00209 -0.00102 -0.00481 D124 3.14120 -0.00004 -0.00019 -0.00016 -0.00035 3.14086 Item Value Threshold Converged? Maximum Force 0.001411 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.201049 0.000006 NO RMS Displacement 0.052416 0.000004 NO Predicted change in Energy=-7.973330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982388 7.941216 6.682319 2 9 0 -1.983515 10.856222 2.817767 3 9 0 2.343656 9.361214 -0.124475 4 8 0 1.115662 8.412823 4.431542 5 7 0 1.139982 11.216719 5.085317 6 7 0 2.180790 10.929918 5.915246 7 7 0 2.692599 12.690597 4.574068 8 7 0 -0.485125 7.367415 6.502249 9 7 0 3.755866 4.229702 12.049533 10 6 0 3.079410 11.839314 5.567026 11 6 0 1.467307 12.263782 4.298186 12 6 0 -0.080667 10.424035 5.112521 13 6 0 -0.036601 9.186866 4.157930 14 6 0 -1.339294 8.323047 4.367199 15 6 0 -1.365244 7.090977 3.438692 16 6 0 -1.466487 7.874128 5.804855 17 6 0 -2.199343 7.237920 8.050645 18 6 0 -0.872262 7.007455 7.784243 19 6 0 2.969943 4.700533 11.330749 20 6 0 0.115543 6.420208 8.706894 21 6 0 -0.139636 6.334328 10.087958 22 6 0 0.789029 5.769272 10.950629 23 6 0 2.006809 5.280553 10.444429 24 6 0 2.277289 5.366653 9.068030 25 6 0 1.338520 5.931058 8.214077 26 6 0 0.071617 9.654389 2.703165 27 6 0 1.171897 9.289450 1.918986 28 6 0 1.265432 9.732119 0.605894 29 6 0 0.299810 10.536771 0.015639 30 6 0 -0.802374 10.908901 0.784443 31 6 0 -0.893719 10.466326 2.096970 32 1 0 4.044757 11.894503 6.051173 33 1 0 0.792813 12.680591 3.564749 34 1 0 0.946644 7.949033 5.275776 35 1 0 -2.198374 8.955287 4.133499 36 1 0 -2.756413 7.022483 8.949925 37 1 0 -1.063845 6.725656 10.497672 38 1 0 0.581777 5.711435 12.013021 39 1 0 3.214970 4.989733 8.675589 40 1 0 1.545275 5.988126 7.152437 41 1 0 1.945948 8.660973 2.338260 42 1 0 0.408207 10.861344 -1.012445 43 1 0 -1.588547 11.535524 0.379819 44 1 0 -0.919299 11.071515 4.856559 45 1 0 -0.204134 10.085427 6.140774 46 1 0 -0.485359 6.467205 3.609028 47 1 0 -2.259108 6.492863 3.630580 48 1 0 -1.379179 7.397403 2.390814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942648 0.000000 3 F 8.758743 5.442081 0.000000 4 O 4.699194 4.263727 4.812972 0.000000 5 N 5.502115 3.876594 5.659828 2.879210 0.000000 6 N 6.014910 5.190496 6.242242 3.109927 1.361733 7 N 7.694597 5.321237 5.769129 4.561403 2.200979 8 N 2.568656 5.290780 7.476009 2.818373 4.412008 9 N 9.380106 12.730938 13.286581 9.083114 10.205957 10 C 7.292766 5.844493 6.251039 4.109315 2.093095 11 C 6.645935 4.010117 5.362165 3.869279 1.350206 12 C 4.129000 3.012228 5.867969 2.437193 1.455703 13 C 4.074536 2.893659 4.902551 1.414820 2.522836 14 C 2.864495 3.038542 5.900597 2.457440 3.877608 15 C 3.722792 3.865861 5.621928 2.981262 5.099930 16 C 1.752827 4.252399 7.203163 2.973831 4.299341 17 C 1.726297 6.365666 9.590610 5.046540 5.981229 18 C 2.557103 6.380734 8.856078 4.143369 5.389919 19 C 8.218283 11.614651 12.382905 8.050994 9.209498 20 C 4.001193 7.665904 9.571159 4.821762 6.096869 21 C 4.718231 8.758030 10.937210 6.155563 7.106447 22 C 6.095851 9.985365 11.746354 7.042269 8.012474 23 C 6.791516 10.255571 11.334328 6.838133 8.044224 24 C 6.323306 9.346423 10.023127 5.667941 7.167897 25 C 5.005723 8.025791 9.072360 4.529503 6.145468 26 C 5.300525 2.383507 3.639184 2.370401 3.042520 27 C 6.462597 3.635822 2.356672 2.661686 3.706890 28 C 7.627205 4.087988 1.354096 4.049513 4.720700 29 C 7.871109 3.628711 2.361964 4.967592 5.183614 30 C 6.953025 2.352079 3.622012 4.817738 4.729167 31 C 5.635969 1.363533 4.078810 3.701988 3.691781 32 H 8.087495 6.919032 6.888391 4.829586 3.135281 33 H 6.814180 3.405040 5.199399 4.366853 2.139059 34 H 4.173214 4.804101 5.754008 0.977957 3.278936 35 H 2.852981 2.321825 6.239003 3.371340 4.143025 36 H 2.457066 7.273121 10.668885 6.110794 6.907149 37 H 4.440193 8.768598 11.462427 6.662936 7.370217 38 H 6.789078 10.844458 12.796246 8.066062 8.866388 39 H 7.147841 9.785398 9.864591 5.842651 7.481376 40 H 4.953313 7.412158 8.060309 3.669740 5.636970 41 H 6.608887 4.526558 2.591057 2.265564 3.837674 42 H 8.901274 4.515627 2.604774 6.011052 6.151788 43 H 7.388055 2.561453 4.521521 5.786231 5.448690 44 H 4.169953 2.309888 6.195378 3.374960 2.077030 45 H 3.551000 3.847427 6.802136 2.731472 2.049503 46 H 4.225279 4.704682 5.506147 2.650514 5.232499 47 H 3.454558 4.446967 6.596462 3.964449 5.998740 48 H 4.613353 3.537081 4.903339 3.379332 5.309774 6 7 8 9 10 6 N 0.000000 7 N 2.271718 0.000000 8 N 4.488107 6.492464 0.000000 9 N 9.219720 11.340188 7.655299 0.000000 10 C 1.325058 1.363917 5.794691 10.019316 0.000000 11 C 2.214303 1.326508 5.713519 11.395935 2.094995 12 C 2.452441 3.621910 3.381990 10.060362 3.492230 13 C 3.323133 4.460699 3.001234 10.061495 4.327881 14 C 4.645774 5.947642 2.490236 10.086346 5.773098 15 C 5.783178 7.007918 3.199438 10.419177 6.843352 16 C 4.759481 6.481605 1.306211 8.919126 6.036923 17 C 6.113619 8.108598 2.313621 7.778495 7.430103 18 C 5.310366 7.437174 1.386706 6.879549 6.624094 19 C 8.291904 10.467607 6.508776 1.164477 9.175767 20 C 5.691750 7.939726 2.473553 5.405877 6.928925 21 C 6.626865 8.878440 3.747525 4.842744 7.817030 22 C 7.343320 9.601503 4.895469 3.518520 8.430566 23 C 7.242864 9.478407 5.109355 2.596122 8.243597 24 C 6.395254 8.602810 4.268163 3.516846 7.402417 25 C 5.566205 7.795805 2.884295 4.842406 6.704109 26 C 4.048833 4.425877 4.469144 11.417334 4.692805 27 C 4.436113 4.574909 5.238916 11.614901 4.842376 28 C 5.519223 5.151291 6.589634 12.939696 5.687145 29 C 6.204678 5.580653 7.262028 14.019203 6.343555 30 C 5.935053 5.454405 6.733207 13.866921 6.229527 31 C 4.924099 4.893370 5.401544 12.632008 5.450884 32 H 2.103158 2.154980 6.420111 9.737194 1.081360 33 H 3.242865 2.151281 6.204182 12.336481 3.153630 34 H 3.289029 5.101292 1.972936 8.222466 4.446100 35 H 5.123560 6.169948 3.326790 10.974867 6.182848 36 H 6.989513 8.998187 3.356910 7.734144 8.288710 37 H 7.014421 9.207632 4.087809 5.645146 8.223585 38 H 8.183658 10.416444 5.852278 3.503100 9.237962 39 H 6.631351 8.740632 4.905862 3.500531 7.523185 40 H 5.133792 7.272376 2.539234 5.653346 6.253279 41 H 4.242416 4.668425 4.992215 10.826855 4.670280 42 H 7.151200 6.306643 8.335239 15.026669 7.168067 43 H 6.724256 6.103616 7.488313 14.768887 6.984928 44 H 3.278935 3.968253 4.076415 10.972987 4.133274 45 H 2.540057 4.199112 2.756304 9.213282 3.766560 46 H 5.687072 7.054171 3.030033 9.707550 6.738018 47 H 6.679809 7.988834 3.486880 10.591533 7.799624 48 H 6.129736 7.025943 4.207628 11.388322 7.049675 11 12 13 14 15 11 C 0.000000 12 C 2.538509 0.000000 13 C 3.427656 1.563258 0.000000 14 C 4.838508 2.560039 1.577018 0.000000 15 C 5.959865 3.944759 2.583669 1.542983 0.000000 16 C 5.490561 2.983597 2.545627 1.511476 2.494454 17 C 7.265298 4.824178 4.860974 3.935093 4.689074 18 C 6.727194 4.408825 4.312575 3.691217 4.374222 19 C 10.436359 8.985046 8.978631 8.954505 9.316256 20 C 7.443879 5.384111 5.326407 4.956843 5.513312 21 C 8.441691 6.440819 6.581248 6.174242 6.803482 22 C 9.321680 7.517094 7.648684 7.375166 7.925717 23 C 9.318414 7.696896 7.678207 7.575348 7.983027 24 C 8.424837 6.839819 6.637560 6.627047 6.923206 25 C 7.446756 5.640974 5.379923 5.262202 5.608926 26 C 3.361692 2.533879 1.531871 2.555807 3.029298 27 C 3.820276 3.613152 2.546342 3.637823 3.685088 28 C 4.481417 4.753990 3.822244 4.787222 4.681969 29 C 4.762964 5.112307 4.369668 5.150079 5.134511 30 C 4.396993 4.414546 3.864224 4.450962 4.683845 31 C 3.694677 3.123522 2.572786 3.153747 3.662723 32 H 3.138882 4.479114 5.251014 6.676756 7.692011 33 H 1.080094 2.872387 3.639493 4.917112 5.993069 34 H 4.454641 2.684707 1.936125 2.488154 3.075055 35 H 4.940696 2.756881 2.174279 1.091953 2.156968 36 H 8.182280 5.784103 5.919894 4.970017 5.684517 37 H 8.689718 6.606399 6.877871 6.341154 7.074850 38 H 10.160517 8.382382 8.611821 8.304795 8.900176 39 H 8.667628 7.286173 6.971218 7.100319 7.267646 40 H 6.894685 5.146089 4.658469 4.640058 4.845544 41 H 4.129242 3.861616 2.741945 3.876029 3.826203 42 H 5.593866 6.159988 5.452936 6.199781 6.097001 43 H 5.022171 5.089949 4.711567 5.126533 5.400053 44 H 2.725650 1.089977 2.195255 2.823109 4.248988 45 H 3.306671 1.089588 2.183380 2.745930 4.197160 46 H 6.155334 4.252149 2.810557 2.179031 1.091926 47 H 6.901838 4.732427 3.532037 2.176750 1.092499 48 H 5.951655 4.272509 2.850858 2.182775 1.091852 16 17 18 19 20 16 C 0.000000 17 C 2.446510 0.000000 18 C 2.241027 1.373035 0.000000 19 C 7.764607 6.627136 5.715080 0.000000 20 C 3.610891 2.541261 1.473738 4.241403 0.000000 21 C 4.740938 3.034718 2.509372 3.726030 1.407064 22 C 5.999730 4.415564 3.784044 2.458267 2.431388 23 C 6.349493 5.220460 4.283437 1.431647 2.809756 24 C 5.563416 4.957514 3.776244 2.458329 2.431778 25 C 4.177072 3.775059 2.496186 3.726845 1.406346 26 C 3.893015 6.292226 5.806420 10.362248 6.819576 27 C 4.905525 7.291863 6.617199 10.624143 7.444738 28 C 6.159927 8.581958 7.970083 11.968489 8.827072 29 C 6.612450 9.038225 8.612841 13.008575 9.618626 30 C 5.903848 8.259861 8.013947 12.806201 9.151839 31 C 4.560259 6.897355 6.656524 11.551404 7.815419 32 H 6.826265 8.041793 7.145897 8.987900 7.242892 33 H 5.764078 7.661522 7.263681 11.346012 8.129744 34 H 2.471585 4.254740 3.238425 7.163043 3.847156 35 H 2.120847 4.277076 4.345175 9.829284 5.718109 36 H 3.504380 1.079558 2.215641 6.622003 2.944475 37 H 4.848056 2.745854 2.734742 4.589834 2.165904 38 H 6.885779 5.075944 4.655799 2.681558 3.413240 39 H 6.202974 5.895734 4.644478 2.682080 3.413750 40 H 3.800485 4.048571 2.698648 4.598464 2.155729 41 H 4.927587 7.199990 6.350996 9.879196 6.995063 42 H 7.675514 10.102877 9.688848 14.031127 10.689944 43 H 6.546124 8.813855 8.708729 13.690136 9.920210 44 H 3.379640 5.151422 5.009004 9.880827 6.126225 45 H 2.568310 3.966959 3.552646 8.124512 4.485643 46 H 2.786341 4.822831 4.227763 8.642061 5.133374 47 H 2.695108 4.482817 4.409201 9.478819 5.604748 48 H 3.448270 5.721170 5.431215 10.300991 6.563686 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.417590 1.406440 0.000000 24 C 2.796100 2.433351 1.405363 0.000000 25 C 2.420537 2.795859 2.417485 1.388912 0.000000 26 C 8.099543 9.144915 9.099591 7.985059 6.770405 27 C 8.785497 9.700970 9.457880 8.229159 7.136857 28 C 10.169992 11.088041 10.824178 9.575432 8.505167 29 C 10.922695 11.939112 11.802599 10.610671 9.460756 30 C 10.388519 11.502160 11.527581 10.431618 9.195749 31 C 9.027621 10.162738 10.246237 9.200959 7.935398 32 H 8.044894 8.492519 8.197454 7.405282 6.896705 33 H 9.148594 10.115215 10.176657 9.272727 8.214027 34 H 5.190797 6.081131 5.912673 4.777081 3.586001 35 H 6.823738 8.096204 8.427043 7.566997 6.189240 36 H 2.935336 4.259521 5.287358 5.300366 4.301297 37 H 1.084050 2.133772 3.394123 3.879941 3.408452 38 H 2.148092 1.083963 2.162605 3.415642 3.879803 39 H 3.880220 3.415945 2.161718 1.084124 2.149454 40 H 3.402362 3.878926 3.398659 2.142795 1.083091 41 H 8.355881 9.158236 8.782990 7.500142 6.507429 42 H 12.000540 13.007282 12.843704 11.631900 10.502472 43 H 11.108544 12.273735 12.383361 11.335108 10.067441 44 H 7.100447 8.256504 8.562805 7.778182 6.541787 45 H 5.445656 6.538370 6.818836 6.082197 4.892561 46 H 6.489508 7.484001 7.371685 6.216441 4.982014 47 H 6.798163 7.962276 8.129961 7.170293 5.853802 48 H 7.868458 8.978996 8.989254 7.879018 6.591392 26 27 28 29 30 26 C 0.000000 27 C 1.399547 0.000000 28 C 2.414495 1.388854 0.000000 29 C 2.837864 2.437022 1.388630 0.000000 30 C 2.453397 2.794200 2.385900 1.394399 0.000000 31 C 1.399496 2.384006 2.724758 2.400295 1.388144 32 H 5.658013 5.666974 6.484722 7.231580 7.225271 33 H 3.228056 3.788413 4.203770 4.175548 3.662459 34 H 3.208151 3.621532 5.008874 5.897782 5.656143 35 H 2.772626 4.046536 5.004540 5.069398 4.120874 36 H 7.344841 8.366891 9.650918 10.075326 9.251898 37 H 8.403635 9.228512 10.597718 11.236422 10.578976 38 H 10.123268 10.725669 12.114282 12.934472 12.450321 39 H 8.204238 8.265191 9.560904 10.689365 10.651093 40 H 5.950560 6.198964 7.546722 8.554253 8.383127 41 H 2.152475 1.081633 2.147452 3.409246 3.875668 42 H 3.921199 3.412824 2.151513 1.083538 2.167158 43 H 3.419467 3.877362 3.383575 2.167032 1.083719 44 H 2.761751 4.022212 4.963385 5.020627 4.077039 45 H 3.475483 4.511156 5.737538 6.162382 5.452181 46 H 3.359903 3.683450 4.769040 5.485463 5.273276 47 H 4.035792 4.745760 5.662498 5.997421 5.451968 48 H 2.701177 3.210989 3.953581 4.279731 3.904324 31 32 33 34 35 31 C 0.000000 32 H 6.485673 0.000000 33 H 3.146701 4.168379 0.000000 34 H 4.452921 5.076049 5.033777 0.000000 35 H 2.851809 7.161923 4.811295 3.494063 0.000000 36 H 7.892571 8.854109 8.579704 5.298160 5.219684 37 H 9.197464 8.519750 9.325978 5.727732 6.838209 38 H 11.095681 9.261004 10.953857 7.108477 8.963184 39 H 9.494873 7.433165 9.546561 5.045938 8.103116 40 H 7.180579 6.507340 7.630648 2.779455 5.650923 41 H 3.373608 5.352237 4.357903 3.183468 4.526025 42 H 3.394041 8.011656 4.940474 6.950770 6.075201 43 H 2.138827 8.001703 4.138337 6.577272 4.595610 44 H 2.825286 5.171679 2.681273 3.661609 2.576290 45 H 4.119825 4.618859 3.790077 2.576177 3.046860 46 H 4.294886 7.479410 6.343646 2.650376 3.065948 47 H 4.472656 8.647294 6.899748 3.886379 2.513990 48 H 3.120946 7.939850 5.831616 3.746566 2.476900 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.716452 2.456216 0.000000 39 H 6.313854 4.964038 4.311962 0.000000 40 H 4.775498 4.306049 4.962879 2.470761 0.000000 41 H 8.277135 8.909563 10.205966 7.433045 5.520955 42 H 11.135551 12.318834 14.007658 11.670979 9.576350 43 H 9.755930 11.215218 13.189455 11.607797 9.298539 44 H 6.043616 7.122468 9.066346 8.286449 6.098034 45 H 4.877201 5.568638 7.364289 6.639402 4.568563 46 H 5.830197 6.917721 8.505120 6.445572 4.112023 47 H 5.368728 6.974224 8.885188 7.594540 5.208797 48 H 6.712621 8.140751 9.963670 8.148710 5.762946 41 42 43 44 45 41 H 0.000000 42 H 4.293426 0.000000 43 H 4.958951 2.525855 0.000000 44 H 4.512448 6.020935 4.550209 0.000000 45 H 4.594674 7.221188 6.099835 1.770039 0.000000 46 H 3.512652 6.439327 6.110047 4.790022 4.424969 47 H 4.904415 6.910563 6.037014 4.925664 4.840506 48 H 3.557505 5.174535 4.605647 4.448651 4.761135 46 47 48 46 H 0.000000 47 H 1.774065 0.000000 48 H 1.774325 1.769036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2279337 0.0712622 0.0646355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5383702827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.000084 0.001996 0.002634 Rot= 1.000000 0.000150 -0.000011 -0.000106 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1661 1469. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3045 3018. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44213323 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000355296 0.000040839 -0.000200530 2 9 -0.000502196 -0.000147957 0.000193935 3 9 -0.000838505 0.000296757 0.000450210 4 8 -0.001178743 -0.000731715 0.000487176 5 7 -0.001170787 -0.001127666 0.000001862 6 7 0.000080377 0.000322226 -0.000348419 7 7 -0.000796588 -0.000667067 0.000164876 8 7 0.000111555 -0.000118992 -0.000782908 9 7 -0.000516791 0.000186907 -0.000298196 10 6 0.000310140 0.000171421 0.000034373 11 6 0.000852539 0.000685856 0.000237524 12 6 0.000840829 0.000267606 0.000161616 13 6 0.000241128 0.000199429 0.000245186 14 6 0.000436955 0.000175938 0.000222950 15 6 0.000163514 0.000226867 0.000222438 16 6 0.000529092 -0.000380831 0.000330882 17 6 0.000007994 0.000274806 0.000087241 18 6 0.000175260 -0.000135114 -0.000487395 19 6 0.000828068 -0.000299431 0.000434538 20 6 0.000084245 -0.000012728 0.000068587 21 6 0.000365842 -0.000165897 -0.000332378 22 6 0.000099167 0.000029271 -0.000627591 23 6 0.000007594 -0.000075482 0.000167514 24 6 -0.000626863 0.000204601 0.000287026 25 6 -0.000218583 0.000008557 0.000148484 26 6 -0.000083410 -0.000117304 -0.000168467 27 6 -0.000168922 -0.000113133 -0.000107773 28 6 0.001017557 -0.000347592 -0.000708639 29 6 -0.000060508 -0.000014342 0.000175182 30 6 0.000133596 -0.000126670 0.000091504 31 6 0.000297661 -0.000067047 -0.000085632 32 1 0.000164509 0.000038806 0.000054938 33 1 -0.000069154 0.000076020 -0.000314006 34 1 0.000217903 0.000675369 0.000426244 35 1 -0.000273974 0.000449139 -0.000284694 36 1 -0.000014929 -0.000038571 0.000187852 37 1 -0.000254536 0.000186228 0.000034590 38 1 0.000109005 -0.000074338 0.000221336 39 1 0.000184964 -0.000076271 0.000061131 40 1 -0.000057209 0.000138723 -0.000159551 41 1 0.000050158 0.000108056 0.000070254 42 1 0.000114311 -0.000000736 -0.000135045 43 1 -0.000191067 0.000102784 0.000009312 44 1 -0.000122161 0.000131762 -0.000176185 45 1 0.000082644 -0.000015146 0.000226844 46 1 0.000123318 -0.000096165 -0.000035064 47 1 -0.000272983 -0.000209457 0.000061879 48 1 0.000143281 0.000161684 -0.000315010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178743 RMS 0.000358409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001403608 RMS 0.000277283 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 4.66D-08 DEPred=-7.97D-05 R=-5.85D-04 Trust test=-5.85D-04 RLast= 1.32D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00227 0.00244 0.00355 0.00577 0.00825 Eigenvalues --- 0.01011 0.01109 0.01208 0.01458 0.01553 Eigenvalues --- 0.01615 0.01647 0.01722 0.01738 0.01877 Eigenvalues --- 0.02018 0.02021 0.02084 0.02091 0.02109 Eigenvalues --- 0.02124 0.02129 0.02130 0.02134 0.02160 Eigenvalues --- 0.02162 0.02168 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02457 0.02500 0.02919 0.04147 0.04406 Eigenvalues --- 0.05056 0.05362 0.05374 0.05512 0.05568 Eigenvalues --- 0.05874 0.06679 0.07740 0.09662 0.12593 Eigenvalues --- 0.15537 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16058 0.16286 0.17284 Eigenvalues --- 0.17520 0.18627 0.20314 0.21804 0.22036 Eigenvalues --- 0.22380 0.22542 0.23045 0.23512 0.23696 Eigenvalues --- 0.23744 0.24237 0.24633 0.24913 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25115 0.25205 Eigenvalues --- 0.25435 0.26472 0.26828 0.28232 0.28915 Eigenvalues --- 0.29301 0.30556 0.32107 0.34302 0.34413 Eigenvalues --- 0.34454 0.34507 0.34654 0.34863 0.35195 Eigenvalues --- 0.35341 0.35368 0.35386 0.35436 0.35461 Eigenvalues --- 0.35524 0.35691 0.35761 0.35837 0.35947 Eigenvalues --- 0.37157 0.39648 0.40741 0.41220 0.41868 Eigenvalues --- 0.42356 0.42967 0.43465 0.44760 0.45046 Eigenvalues --- 0.45982 0.46077 0.46218 0.46410 0.46639 Eigenvalues --- 0.47232 0.47512 0.47634 0.49054 0.50529 Eigenvalues --- 0.51903 0.52270 0.52639 0.54823 0.58173 Eigenvalues --- 0.61178 0.63626 1.25683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.42900788D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36816 0.36129 0.09178 0.09012 0.08864 Iteration 1 RMS(Cart)= 0.03570441 RMS(Int)= 0.00017855 Iteration 2 RMS(Cart)= 0.00038187 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31236 0.00008 0.00199 -0.00200 -0.00001 3.31235 R2 3.26223 0.00024 0.00033 0.00013 0.00046 3.26269 R3 2.57670 0.00046 0.00051 -0.00005 0.00045 2.57716 R4 2.55887 -0.00099 -0.00186 0.00101 -0.00085 2.55802 R5 2.67362 -0.00057 -0.00154 0.00105 -0.00049 2.67313 R6 1.84807 0.00001 -0.00077 0.00126 0.00049 1.84856 R7 2.57330 0.00013 0.00066 -0.00080 -0.00014 2.57316 R8 2.55152 0.00045 0.00075 -0.00013 0.00062 2.55214 R9 2.75088 -0.00080 -0.00164 0.00060 -0.00104 2.74984 R10 2.50400 -0.00002 -0.00030 0.00027 -0.00002 2.50397 R11 2.57743 -0.00027 0.00007 -0.00038 -0.00030 2.57713 R12 2.50674 -0.00060 -0.00085 0.00001 -0.00085 2.50589 R13 2.46838 -0.00059 -0.00081 0.00046 -0.00036 2.46802 R14 2.62049 -0.00036 0.00006 -0.00053 -0.00047 2.62002 R15 2.20054 -0.00061 -0.00016 -0.00010 -0.00026 2.20028 R16 2.04347 0.00017 0.00014 0.00003 0.00017 2.04364 R17 2.04108 0.00029 0.00021 0.00021 0.00042 2.04150 R18 2.95413 -0.00007 0.00051 -0.00083 -0.00032 2.95381 R19 2.05976 0.00021 0.00017 0.00034 0.00052 2.06027 R20 2.05902 0.00021 0.00009 0.00048 0.00057 2.05960 R21 2.98013 -0.00099 -0.00023 -0.00123 -0.00145 2.97868 R22 2.89482 0.00006 0.00019 -0.00010 0.00009 2.89491 R23 2.91582 -0.00003 -0.00015 0.00030 0.00016 2.91597 R24 2.85628 -0.00076 0.00000 -0.00108 -0.00108 2.85520 R25 2.06349 0.00054 0.00034 0.00037 0.00070 2.06419 R26 2.06344 0.00015 -0.00001 0.00034 0.00033 2.06377 R27 2.06452 0.00035 0.00018 0.00046 0.00064 2.06516 R28 2.06330 0.00035 0.00038 0.00004 0.00041 2.06371 R29 2.59466 0.00030 -0.00003 0.00029 0.00027 2.59493 R30 2.04007 0.00017 0.00012 0.00012 0.00025 2.04032 R31 2.78496 -0.00001 -0.00002 0.00001 -0.00001 2.78495 R32 2.70542 0.00034 0.00004 0.00047 0.00051 2.70593 R33 2.65897 -0.00029 -0.00007 -0.00032 -0.00039 2.65857 R34 2.65761 -0.00037 0.00009 -0.00063 -0.00054 2.65707 R35 2.62251 0.00012 -0.00024 0.00048 0.00024 2.62275 R36 2.04856 0.00030 0.00023 0.00024 0.00046 2.04902 R37 2.65779 -0.00024 0.00012 -0.00051 -0.00039 2.65740 R38 2.04839 0.00020 0.00021 0.00009 0.00030 2.04869 R39 2.65575 -0.00021 -0.00006 -0.00022 -0.00028 2.65547 R40 2.62466 0.00013 -0.00022 0.00048 0.00026 2.62492 R41 2.04870 0.00016 0.00023 0.00000 0.00023 2.04893 R42 2.04675 0.00015 0.00004 0.00024 0.00029 2.04703 R43 2.64476 0.00011 0.00010 -0.00005 0.00005 2.64481 R44 2.64466 -0.00014 -0.00026 0.00018 -0.00008 2.64459 R45 2.62455 0.00015 0.00035 -0.00022 0.00013 2.62469 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04404 R47 2.62413 0.00002 0.00044 -0.00045 -0.00002 2.62411 R48 2.63503 0.00014 -0.00024 0.00046 0.00023 2.63526 R49 2.04759 0.00014 0.00017 0.00005 0.00022 2.04781 R50 2.62321 -0.00006 -0.00003 -0.00001 -0.00004 2.62317 R51 2.04793 0.00019 0.00012 0.00020 0.00032 2.04825 A1 1.55971 -0.00046 -0.00019 -0.00062 -0.00081 1.55890 A2 1.86048 -0.00022 -0.00078 0.00215 0.00138 1.86185 A3 1.91064 -0.00040 -0.00116 0.00102 -0.00014 1.91050 A4 2.11161 0.00014 -0.00150 0.00134 -0.00016 2.11145 A5 2.26069 0.00026 0.00256 -0.00225 0.00032 2.26101 A6 1.78609 0.00032 0.00156 -0.00186 -0.00030 1.78579 A7 1.78498 0.00048 0.00154 -0.00162 -0.00008 1.78490 A8 1.96551 -0.00027 0.00004 -0.00044 -0.00040 1.96510 A9 2.01235 -0.00036 -0.00175 0.00214 0.00039 2.01274 A10 2.12091 0.00022 0.00111 -0.00120 -0.00009 2.12082 A11 2.14990 0.00014 0.00063 -0.00093 -0.00029 2.14960 A12 1.93072 -0.00003 -0.00020 0.00033 0.00013 1.93085 A13 2.14568 0.00010 -0.00043 0.00088 0.00045 2.14613 A14 2.20668 -0.00007 0.00064 -0.00120 -0.00056 2.20612 A15 1.97784 -0.00016 -0.00165 0.00209 0.00043 1.97828 A16 1.89368 0.00004 0.00184 -0.00194 -0.00010 1.89359 A17 1.85655 -0.00001 -0.00004 -0.00056 -0.00060 1.85594 A18 1.92667 -0.00001 -0.00108 0.00103 -0.00005 1.92662 A19 1.91083 0.00011 0.00153 -0.00178 -0.00025 1.91058 A20 1.89550 0.00003 -0.00053 0.00110 0.00057 1.89608 A21 1.91542 -0.00048 0.00173 -0.00244 -0.00071 1.91471 A22 1.92561 -0.00031 -0.00184 0.00062 -0.00122 1.92439 A23 1.86826 0.00073 0.00032 0.00148 0.00180 1.87006 A24 1.90623 0.00072 0.00104 -0.00119 -0.00014 1.90609 A25 1.91810 0.00011 -0.00136 0.00265 0.00129 1.91939 A26 1.93002 -0.00078 0.00009 -0.00108 -0.00099 1.92903 A27 1.95133 0.00013 -0.00138 0.00108 -0.00030 1.95103 A28 1.93737 -0.00039 -0.00048 -0.00205 -0.00254 1.93483 A29 1.88004 -0.00004 0.00084 -0.00036 0.00047 1.88051 A30 1.91112 -0.00015 0.00042 -0.00147 -0.00105 1.91008 A31 1.89685 -0.00008 -0.00009 0.00105 0.00096 1.89781 A32 1.88528 0.00056 0.00077 0.00190 0.00267 1.88795 A33 1.92701 0.00006 -0.00053 0.00048 -0.00006 1.92695 A34 1.92327 0.00006 0.00041 -0.00002 0.00038 1.92366 A35 1.93226 -0.00012 -0.00014 -0.00008 -0.00022 1.93204 A36 1.89563 -0.00003 0.00040 -0.00045 -0.00004 1.89559 A37 1.89686 -0.00004 -0.00023 -0.00018 -0.00041 1.89646 A38 1.88785 0.00007 0.00010 0.00023 0.00034 1.88819 A39 1.97940 0.00063 -0.00018 0.00111 0.00094 1.98034 A40 2.13834 0.00077 -0.00170 0.00267 0.00098 2.13932 A41 2.16497 -0.00140 0.00182 -0.00366 -0.00184 2.16313 A42 1.93158 0.00001 -0.00024 0.00058 0.00034 1.93192 A43 2.10309 0.00008 0.00079 -0.00072 0.00007 2.10315 A44 2.24833 -0.00009 -0.00059 0.00018 -0.00041 2.24792 A45 1.98847 0.00009 0.00058 -0.00063 -0.00005 1.98842 A46 2.08874 -0.00011 -0.00045 0.00020 -0.00024 2.08850 A47 2.20589 0.00002 -0.00013 0.00043 0.00030 2.20619 A48 2.11444 0.00016 0.00034 0.00010 0.00044 2.11488 A49 2.09681 -0.00004 -0.00022 0.00012 -0.00010 2.09671 A50 2.07194 -0.00012 -0.00012 -0.00022 -0.00034 2.07160 A51 2.11021 0.00006 0.00004 0.00015 0.00019 2.11039 A52 2.09849 -0.00013 -0.00005 -0.00040 -0.00045 2.09804 A53 2.07436 0.00006 0.00001 0.00025 0.00026 2.07462 A54 2.09113 0.00019 0.00025 0.00021 0.00046 2.09159 A55 2.09790 0.00007 0.00016 0.00023 0.00039 2.09829 A56 2.09412 -0.00026 -0.00041 -0.00044 -0.00085 2.09327 A57 2.09493 0.00020 0.00010 0.00032 0.00042 2.09535 A58 2.09633 0.00019 0.00036 0.00017 0.00054 2.09687 A59 2.09192 -0.00039 -0.00046 -0.00049 -0.00096 2.09097 A60 2.09090 0.00028 0.00036 0.00035 0.00072 2.09162 A61 2.09404 -0.00027 -0.00039 -0.00047 -0.00086 2.09319 A62 2.09823 -0.00001 0.00002 0.00011 0.00014 2.09837 A63 2.11024 -0.00002 -0.00008 0.00001 -0.00007 2.11017 A64 2.08422 -0.00013 -0.00025 -0.00025 -0.00050 2.08372 A65 2.08868 0.00015 0.00033 0.00025 0.00058 2.08926 A66 2.10373 0.00040 0.00057 -0.00024 0.00033 2.10406 A67 2.14086 -0.00047 -0.00057 0.00005 -0.00052 2.14034 A68 2.03852 0.00008 0.00000 0.00019 0.00019 2.03872 A69 2.09391 0.00001 0.00035 -0.00032 0.00003 2.09394 A70 2.09085 -0.00004 -0.00032 0.00020 -0.00012 2.09073 A71 2.09842 0.00003 -0.00003 0.00012 0.00009 2.09852 A72 2.06721 0.00020 0.00072 -0.00036 0.00036 2.06757 A73 2.07506 -0.00005 0.00012 -0.00026 -0.00014 2.07492 A74 2.14092 -0.00015 -0.00084 0.00062 -0.00022 2.14070 A75 2.06001 0.00007 0.00057 -0.00043 0.00014 2.06015 A76 2.10287 -0.00015 -0.00095 0.00053 -0.00042 2.10245 A77 2.12030 0.00008 0.00038 -0.00010 0.00028 2.12058 A78 2.08087 0.00002 -0.00014 0.00017 0.00004 2.08091 A79 2.11984 0.00009 0.00049 -0.00021 0.00028 2.12011 A80 2.08247 -0.00011 -0.00035 0.00004 -0.00032 2.08216 A81 2.08084 -0.00006 0.00002 0.00005 0.00007 2.08092 A82 2.05021 0.00009 -0.00008 0.00019 0.00011 2.05031 A83 2.15213 -0.00003 0.00006 -0.00024 -0.00018 2.15195 A84 3.14420 -0.00025 -0.00227 -0.00054 -0.00281 3.14138 A85 3.13986 0.00015 0.00275 -0.00291 -0.00016 3.13969 D1 -0.00093 0.00015 0.00309 -0.00405 -0.00096 -0.00189 D2 3.10855 0.00005 0.00214 -0.00002 0.00213 3.11068 D3 0.00884 -0.00017 -0.00301 0.00309 0.00008 0.00892 D4 -3.11377 -0.00005 -0.00090 0.00138 0.00048 -3.11329 D5 1.28626 -0.00045 -0.02205 0.01235 -0.00969 1.27657 D6 -0.81503 -0.00084 -0.02328 0.01500 -0.00828 -0.82332 D7 -2.91602 -0.00016 -0.02253 0.01504 -0.00748 -2.92351 D8 0.00083 0.00001 0.00024 0.00019 0.00044 0.00127 D9 3.12052 0.00003 -0.00334 0.00482 0.00147 3.12199 D10 -0.00186 0.00000 -0.00049 0.00055 0.00006 -0.00181 D11 -3.12860 -0.00007 -0.00164 0.00035 -0.00130 -3.12990 D12 -3.11911 -0.00002 0.00360 -0.00467 -0.00108 -3.12019 D13 0.03734 -0.00010 0.00245 -0.00487 -0.00243 0.03491 D14 -1.54554 -0.00004 -0.00783 0.00874 0.00092 -1.54462 D15 2.59125 0.00005 -0.00667 0.00743 0.00076 2.59201 D16 0.55488 0.00000 -0.00695 0.00740 0.00045 0.55533 D17 1.56928 -0.00002 -0.01230 0.01446 0.00216 1.57144 D18 -0.57711 0.00008 -0.01114 0.01315 0.00200 -0.57511 D19 -2.61349 0.00002 -0.01142 0.01312 0.00170 -2.61179 D20 0.00045 -0.00002 0.00007 -0.00088 -0.00082 -0.00037 D21 3.13420 0.00000 -0.00049 0.00062 0.00013 3.13433 D22 -0.00152 0.00002 -0.00035 0.00120 0.00085 -0.00066 D23 -3.13512 0.00000 0.00021 -0.00033 -0.00012 -3.13524 D24 0.00197 -0.00001 0.00049 -0.00100 -0.00051 0.00146 D25 3.12806 0.00007 0.00169 -0.00077 0.00091 3.12897 D26 -0.00728 -0.00009 -0.00227 0.00385 0.00158 -0.00570 D27 -3.11619 -0.00004 -0.00124 -0.00039 -0.00163 -3.11782 D28 0.01449 -0.00004 -0.00011 -0.00143 -0.00154 0.01295 D29 -3.14007 0.00000 0.00038 -0.00152 -0.00115 -3.14122 D30 0.93226 0.00033 0.00112 -0.00604 -0.00492 0.92734 D31 3.04527 0.00010 0.00059 -0.00754 -0.00696 3.03832 D32 -1.11778 -0.00034 0.00050 -0.00796 -0.00746 -1.12523 D33 3.06035 0.00026 0.00155 -0.00632 -0.00478 3.05557 D34 -1.10983 0.00002 0.00102 -0.00783 -0.00681 -1.11664 D35 1.01031 -0.00041 0.00093 -0.00824 -0.00732 1.00299 D36 -1.13705 0.00036 0.00119 -0.00545 -0.00426 -1.14131 D37 0.97596 0.00013 0.00066 -0.00695 -0.00630 0.96966 D38 3.09610 -0.00031 0.00057 -0.00737 -0.00680 3.08930 D39 -1.04653 -0.00046 -0.01558 -0.00840 -0.02398 -1.07050 D40 1.09314 -0.00084 -0.01635 -0.01101 -0.02736 1.06578 D41 -3.12938 -0.00041 -0.01518 -0.01009 -0.02528 3.12852 D42 3.12986 -0.00013 -0.01724 -0.00501 -0.02224 3.10762 D43 -1.01365 -0.00051 -0.01800 -0.00762 -0.02563 -1.03928 D44 1.04700 -0.00008 -0.01684 -0.00670 -0.02354 1.02346 D45 1.01696 -0.00024 -0.01628 -0.00685 -0.02312 0.99384 D46 -3.12655 -0.00062 -0.01704 -0.00947 -0.02651 3.13013 D47 -1.06589 -0.00019 -0.01588 -0.00855 -0.02443 -1.09032 D48 0.00499 -0.00025 -0.01071 -0.00314 -0.01386 -0.00887 D49 -3.12349 -0.00036 -0.01137 -0.00345 -0.01481 -3.13830 D50 2.08416 -0.00034 -0.00920 -0.00374 -0.01294 2.07122 D51 -1.04431 -0.00045 -0.00985 -0.00404 -0.01389 -1.05821 D52 -2.09319 0.00013 -0.00873 -0.00418 -0.01291 -2.10610 D53 1.06152 0.00002 -0.00938 -0.00449 -0.01387 1.04766 D54 1.01171 -0.00019 0.00191 -0.00413 -0.00222 1.00950 D55 3.10576 -0.00015 0.00233 -0.00439 -0.00206 3.10370 D56 -1.08969 -0.00010 0.00263 -0.00416 -0.00153 -1.09122 D57 -1.14286 0.00033 0.00317 -0.00119 0.00197 -1.14088 D58 0.95119 0.00037 0.00359 -0.00146 0.00213 0.95333 D59 3.03892 0.00042 0.00389 -0.00123 0.00266 3.04158 D60 3.08462 -0.00021 0.00205 -0.00325 -0.00120 3.08342 D61 -1.10452 -0.00017 0.00247 -0.00352 -0.00104 -1.10556 D62 0.98321 -0.00012 0.00278 -0.00329 -0.00051 0.98270 D63 2.37533 -0.00004 0.00291 -0.00909 -0.00618 2.36915 D64 -0.80183 -0.00011 0.00182 -0.00452 -0.00270 -0.80453 D65 -1.74507 -0.00025 0.00113 -0.01016 -0.00903 -1.75410 D66 1.36095 -0.00031 0.00004 -0.00559 -0.00555 1.35540 D67 0.31786 -0.00011 0.00171 -0.00863 -0.00692 0.31094 D68 -2.85930 -0.00017 0.00061 -0.00406 -0.00344 -2.86274 D69 -0.01488 0.00015 0.00244 -0.00167 0.00077 -0.01411 D70 3.14070 0.00011 0.00192 -0.00156 0.00036 3.14106 D71 3.10572 0.00002 0.00013 0.00021 0.00034 3.10606 D72 -0.02188 -0.00002 -0.00040 0.00032 -0.00008 -0.02196 D73 2.87745 -0.00001 0.00191 -0.00157 0.00033 2.87778 D74 -0.26562 -0.00002 0.00154 -0.00137 0.00017 -0.26545 D75 -0.27886 0.00003 0.00246 -0.00169 0.00077 -0.27809 D76 2.86126 0.00002 0.00210 -0.00149 0.00061 2.86187 D77 3.13125 -0.00003 -0.00069 0.00012 -0.00057 3.13068 D78 -0.02757 -0.00004 -0.00089 -0.00002 -0.00091 -0.02848 D79 -0.00889 -0.00002 -0.00033 -0.00007 -0.00041 -0.00930 D80 3.11547 -0.00003 -0.00053 -0.00021 -0.00075 3.11472 D81 -3.13430 0.00003 0.00073 -0.00015 0.00058 -3.13372 D82 -0.00246 0.00005 0.00086 0.00047 0.00133 -0.00113 D83 0.00586 0.00002 0.00037 0.00005 0.00042 0.00628 D84 3.13769 0.00005 0.00051 0.00067 0.00117 3.13887 D85 0.00605 0.00001 -0.00001 0.00005 0.00004 0.00609 D86 3.13865 0.00000 0.00003 -0.00009 -0.00006 3.13859 D87 -3.11855 0.00002 0.00019 0.00019 0.00038 -3.11817 D88 0.01405 0.00001 0.00023 0.00006 0.00029 0.01433 D89 3.13817 0.00001 0.00058 -0.00033 0.00025 3.13842 D90 -0.00005 0.00001 0.00032 0.00001 0.00032 0.00027 D91 0.00555 0.00001 0.00054 -0.00020 0.00034 0.00589 D92 -3.13267 0.00001 0.00027 0.00014 0.00041 -3.13226 D93 -3.14116 -0.00001 -0.00054 0.00031 -0.00024 -3.14139 D94 0.00435 -0.00002 -0.00058 -0.00003 -0.00061 0.00374 D95 -0.00294 -0.00001 -0.00028 -0.00004 -0.00031 -0.00325 D96 -3.14062 -0.00002 -0.00032 -0.00037 -0.00069 -3.14130 D97 -0.00003 -0.00001 -0.00007 0.00001 -0.00006 -0.00009 D98 -3.13184 -0.00003 -0.00020 -0.00061 -0.00081 -3.13265 D99 3.13764 0.00001 -0.00003 0.00034 0.00031 3.13795 D100 0.00583 -0.00002 -0.00016 -0.00028 -0.00044 0.00539 D101 -3.12916 -0.00002 0.00001 -0.00036 -0.00035 -3.12951 D102 0.01481 -0.00011 -0.00118 -0.00064 -0.00182 0.01299 D103 0.00006 0.00007 0.00062 -0.00007 0.00055 0.00061 D104 -3.13915 -0.00001 -0.00057 -0.00035 -0.00092 -3.14008 D105 -0.00774 -0.00014 -0.00150 0.00020 -0.00129 -0.00903 D106 3.12971 0.00005 -0.00038 0.00097 0.00059 3.13030 D107 -3.13667 -0.00024 -0.00213 -0.00009 -0.00222 -3.13889 D108 0.00078 -0.00006 -0.00102 0.00068 -0.00034 0.00044 D109 3.14078 -0.00002 -0.00004 -0.00007 -0.00011 3.14067 D110 -0.00104 -0.00003 0.00023 -0.00055 -0.00032 -0.00136 D111 -0.00321 0.00006 0.00115 0.00022 0.00137 -0.00184 D112 3.13816 0.00006 0.00142 -0.00027 0.00115 3.13932 D113 -3.14066 -0.00003 -0.00044 0.00008 -0.00037 -3.14102 D114 0.00055 0.00001 -0.00005 -0.00008 -0.00014 0.00041 D115 0.00116 -0.00003 -0.00071 0.00056 -0.00015 0.00101 D116 -3.14083 0.00001 -0.00032 0.00041 0.00008 -3.14074 D117 -0.00031 0.00004 0.00033 0.00004 0.00036 0.00005 D118 3.14136 0.00008 0.00081 -0.00006 0.00075 -3.14107 D119 -3.14151 0.00000 -0.00006 0.00020 0.00013 -3.14138 D120 0.00016 0.00004 0.00042 0.00010 0.00052 0.00068 D121 3.13686 0.00018 0.00164 0.00008 0.00173 3.13859 D122 -0.00066 0.00000 0.00055 -0.00067 -0.00012 -0.00078 D123 -0.00481 0.00014 0.00117 0.00017 0.00135 -0.00346 D124 3.14086 -0.00004 0.00008 -0.00058 -0.00050 3.14035 Item Value Threshold Converged? Maximum Force 0.001404 0.000002 NO RMS Force 0.000277 0.000001 NO Maximum Displacement 0.135555 0.000006 NO RMS Displacement 0.035744 0.000004 NO Predicted change in Energy=-7.393604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982631 7.967545 6.706186 2 9 0 -1.998334 10.822511 2.773890 3 9 0 2.389508 9.332618 -0.079976 4 8 0 1.098776 8.434586 4.472451 5 7 0 1.121102 11.243954 5.086977 6 7 0 2.146941 10.964974 5.937820 7 7 0 2.687353 12.705169 4.580990 8 7 0 -0.490547 7.376275 6.503499 9 7 0 3.772547 4.184452 12.003959 10 6 0 3.054134 11.866774 5.592129 11 6 0 1.465557 12.279129 4.290923 12 6 0 -0.102765 10.457023 5.105932 13 6 0 -0.048758 9.205070 4.171617 14 6 0 -1.353420 8.345498 4.380307 15 6 0 -1.384294 7.115952 3.448475 16 6 0 -1.474458 7.891345 5.816248 17 6 0 -2.192700 7.254009 8.065531 18 6 0 -0.869570 7.014390 7.787102 19 6 0 2.986139 4.663696 11.291516 20 6 0 0.121795 6.416523 8.699045 21 6 0 -0.121784 6.326588 10.081733 22 6 0 0.810109 5.750849 10.934002 23 6 0 2.019757 5.255082 10.415869 24 6 0 2.278492 5.345693 9.037657 25 6 0 1.336752 5.920785 8.193943 26 6 0 0.074805 9.647691 2.710248 27 6 0 1.190480 9.282564 1.948173 28 6 0 1.297050 9.702558 0.628569 29 6 0 0.329624 10.483810 0.010506 30 6 0 -0.788148 10.855334 0.756991 31 6 0 -0.892329 10.435671 2.076047 32 1 0 4.011695 11.925421 6.091297 33 1 0 0.805564 12.687908 3.539665 34 1 0 0.923082 7.990962 5.326404 35 1 0 -2.211352 8.981418 4.150673 36 1 0 -2.743504 7.039435 8.969025 37 1 0 -1.039574 6.723565 10.500981 38 1 0 0.612004 5.689905 11.998125 39 1 0 3.210370 4.963866 8.635913 40 1 0 1.534896 5.981979 7.130737 41 1 0 1.966890 8.672734 2.390083 42 1 0 0.448657 10.790941 -1.021874 43 1 0 -1.577031 11.463791 0.330076 44 1 0 -0.934388 11.104143 4.826139 45 1 0 -0.244032 10.134650 6.137429 46 1 0 -0.504877 6.490082 3.614608 47 1 0 -2.278910 6.518545 3.640994 48 1 0 -1.400032 7.425544 2.401324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958087 0.000000 3 F 8.762152 5.442195 0.000000 4 O 4.676065 4.263729 4.816331 0.000000 5 N 5.495209 3.906260 5.653269 2.875880 0.000000 6 N 5.990616 5.216710 6.239976 3.106255 1.361657 7 N 7.688320 5.363364 5.760852 4.557767 2.200980 8 N 2.569273 5.297164 7.447425 2.787674 4.422995 9 N 9.381397 12.749944 13.207494 9.051867 10.232857 10 C 7.272389 5.878808 6.247915 4.105730 2.092772 11 C 6.649032 4.052365 5.351670 3.866263 1.350532 12 C 4.129400 3.027406 5.862538 2.436237 1.455153 13 C 4.069781 2.893199 4.902801 1.414561 2.522599 14 C 2.864768 3.021933 5.905763 2.455543 3.876040 15 C 3.727275 3.817158 5.621846 2.992150 5.099226 16 C 1.752822 4.257008 7.195342 2.953377 4.302180 17 C 1.726541 6.385409 9.574264 5.013761 5.981031 18 C 2.557716 6.395951 8.825344 4.108316 5.398395 19 C 8.219908 11.632967 12.307138 8.017568 9.234417 20 C 4.001827 7.682131 9.524565 4.784471 6.111443 21 C 4.719270 8.782900 10.890507 6.115347 7.118486 22 C 6.096970 10.009822 11.688938 7.002672 8.028612 23 C 6.792871 10.273323 11.266134 6.803063 8.066676 24 C 6.323708 9.355296 9.951841 5.636852 7.192837 25 C 5.005968 8.032851 9.011473 4.497258 6.167323 26 C 5.304558 2.383728 3.639020 2.371814 3.048218 27 C 6.463963 3.636177 2.356600 2.664480 3.701885 28 C 7.633045 4.088552 1.353645 4.052468 4.720621 29 C 7.882560 3.629105 2.361472 4.969896 5.193728 30 C 6.967640 2.352342 3.621694 4.819248 4.748162 31 C 5.647938 1.363773 4.078678 3.702917 3.711190 32 H 8.059992 6.952845 6.887578 4.826147 3.135058 33 H 6.830747 3.453688 5.183498 4.364265 2.139800 34 H 4.142335 4.802881 5.760155 0.978216 3.267796 35 H 2.855427 2.308794 6.260163 3.370388 4.135333 36 H 2.457440 7.297030 10.653212 6.076903 6.905321 37 H 4.441106 8.799347 11.424640 6.621428 7.376576 38 H 6.790704 10.874006 12.740071 8.025334 8.880913 39 H 7.148370 9.788648 9.783993 5.817142 7.509959 40 H 4.952854 7.409222 7.996969 3.643070 5.660084 41 H 6.604832 4.526793 2.591379 2.268611 3.820964 42 H 8.914495 4.516258 2.603993 6.013540 6.162423 43 H 7.406364 2.561438 4.521446 5.787512 5.473240 44 H 4.191435 2.328739 6.185188 3.374224 2.076686 45 H 3.538327 3.855402 6.799626 2.732308 2.048804 46 H 4.228477 4.659094 5.487023 2.662460 5.235549 47 H 3.462691 4.399400 6.599905 3.971309 5.998370 48 H 4.618465 3.469316 4.914712 3.398790 5.305573 6 7 8 9 10 6 N 0.000000 7 N 2.271853 0.000000 8 N 4.489443 6.495553 0.000000 9 N 9.242084 11.352565 7.656159 0.000000 10 C 1.325045 1.363758 5.793094 10.032236 0.000000 11 C 2.214398 1.326060 5.723618 11.416519 2.094457 12 C 2.451781 3.621393 3.405080 10.096829 3.491389 13 C 3.322323 4.461456 2.996221 10.057562 4.327870 14 C 4.641124 5.947676 2.488350 10.085134 5.770132 15 C 5.786315 7.007158 3.193701 10.410716 6.845817 16 C 4.751474 6.482240 1.306021 8.919635 6.030125 17 C 6.093513 8.103833 2.313487 7.779303 7.411112 18 C 5.303424 7.437462 1.386455 6.880383 6.615058 19 C 8.310982 10.477869 6.509266 1.164340 9.185422 20 C 5.693328 7.942766 2.473158 5.406717 6.925083 21 C 6.620706 8.878949 3.747211 4.842469 7.806194 22 C 7.344117 9.604550 4.895209 3.517733 8.424713 23 C 7.257545 9.486585 5.109572 2.596257 8.249416 24 C 6.418926 8.613416 4.267646 3.518469 7.416049 25 C 5.584831 7.804193 2.883587 4.843983 6.713689 26 C 4.055392 4.435455 4.457320 11.397076 4.701698 27 C 4.434254 4.570184 5.216395 11.566185 4.840430 28 C 5.523057 5.154634 6.566726 12.883209 5.692812 29 C 6.218297 5.602021 7.244888 13.977787 6.363179 30 C 5.955482 5.488531 6.724193 13.849003 6.258171 31 C 4.942734 4.923362 5.396634 12.625460 5.475898 32 H 2.103169 2.154743 6.413644 9.743683 1.081450 33 H 3.243292 2.150764 6.219136 12.359451 3.153242 34 H 3.273593 5.088423 1.939520 8.197482 4.431017 35 H 5.111077 6.168371 3.327678 10.976886 6.174821 36 H 6.965237 8.991641 3.356799 7.734383 8.265545 37 H 6.997561 9.204122 4.087459 5.644692 8.204137 38 H 8.179834 10.418009 5.852382 3.500779 9.227919 39 H 6.665124 8.754640 4.905476 3.502466 7.545805 40 H 5.160222 7.282215 2.537697 5.655659 6.269466 41 H 4.227674 4.645393 4.963869 10.762513 4.651569 42 H 7.166017 6.329937 8.317047 14.978860 7.189642 43 H 6.750080 6.147866 7.483273 14.760972 7.021345 44 H 3.278688 3.967416 4.111876 11.025355 4.132390 45 H 2.538904 4.197987 2.793458 9.271135 3.765037 46 H 5.696851 7.053477 3.021793 9.695025 6.744328 47 H 6.680891 7.988847 3.482510 10.583350 7.800759 48 H 6.133139 7.023682 4.202074 11.378526 7.053039 11 12 13 14 15 11 C 0.000000 12 C 2.538492 0.000000 13 C 3.428881 1.563089 0.000000 14 C 4.840255 2.559142 1.576248 0.000000 15 C 5.957329 3.943633 2.582829 1.543065 0.000000 16 C 5.497540 2.994794 2.542303 1.510905 2.493133 17 C 7.272025 4.835944 4.854451 3.934034 4.689328 18 C 6.737475 4.430394 4.306338 3.689474 4.370234 19 C 10.455395 9.020278 8.973719 8.952779 9.307392 20 C 7.457036 5.411703 5.320027 4.954665 5.506904 21 C 8.454932 6.466796 6.574227 6.172454 6.798320 22 C 9.336945 7.546377 7.641933 7.373194 7.919093 23 C 9.335916 7.730505 7.672799 7.573441 7.974646 24 C 8.441853 6.874194 6.632438 6.624238 6.912943 25 C 7.461815 5.673224 5.374502 5.259286 5.599285 26 C 3.370043 2.534927 1.531921 2.554335 3.013910 27 C 3.813601 3.608778 2.546649 3.642086 3.684369 28 C 4.481066 4.751366 3.822550 4.789795 4.672473 29 C 4.778649 5.113809 4.369576 5.147831 5.108778 30 C 4.426630 4.420599 3.863902 4.443785 4.645692 31 C 3.723391 3.131146 2.572432 3.145002 3.625758 32 H 3.138356 4.478384 5.250978 6.672915 7.696247 33 H 1.080315 2.873170 3.641344 4.921830 5.987528 34 H 4.444645 2.680004 1.937024 2.490633 3.101007 35 H 4.941075 2.745190 2.174228 1.092324 2.158025 36 H 8.188725 5.794558 5.913269 4.969354 5.685929 37 H 8.700850 6.627433 6.870256 6.339702 7.071820 38 H 10.175823 8.410626 8.605069 8.303386 8.894680 39 H 8.685412 7.322048 6.967041 7.097450 7.256164 40 H 6.908216 5.177623 4.653242 4.636104 4.833903 41 H 4.107386 3.852661 2.742278 3.884911 3.843722 42 H 5.610223 6.161621 5.452959 6.197679 6.070360 43 H 5.060674 5.098612 4.711144 5.116456 5.353995 44 H 2.725212 1.090250 2.195271 2.825682 4.243353 45 H 3.306216 1.089893 2.183270 2.742132 4.200383 46 H 6.152485 4.257036 2.808819 2.179194 1.092102 47 H 6.901287 4.732152 3.531650 2.177355 1.092838 48 H 5.944701 4.264701 2.850718 2.182856 1.092071 16 17 18 19 20 16 C 0.000000 17 C 2.445679 0.000000 18 C 2.240359 1.373176 0.000000 19 C 7.764870 6.628504 5.716044 0.000000 20 C 3.610214 2.541576 1.473733 4.242378 0.000000 21 C 4.740523 3.035436 2.509499 3.726656 1.406857 22 C 5.999365 4.416387 3.784288 2.458622 2.431446 23 C 6.349483 5.221551 4.284132 1.431918 2.810461 24 C 5.562594 4.957646 3.776074 2.458813 2.431600 25 C 4.176056 3.775051 2.495866 3.727694 1.406060 26 C 3.890013 6.288907 5.796600 10.341868 6.805023 27 C 4.898917 7.278943 6.594051 10.576218 7.411514 28 C 6.154166 8.572174 7.947647 11.913924 8.792715 29 C 6.609253 9.037542 8.599441 12.968885 9.595661 30 C 5.903586 8.267834 8.011364 12.788973 9.143701 31 C 4.560874 6.905640 6.657465 11.544829 7.813200 32 H 6.815226 8.013377 7.128866 8.990367 7.230465 33 H 5.778265 7.681166 7.282555 11.368117 8.149663 34 H 2.449095 4.213552 3.197238 7.135087 3.807312 35 H 2.122596 4.279066 4.346631 9.830985 5.719261 36 H 3.503746 1.079689 2.215671 6.623210 2.944631 37 H 4.847634 2.746358 2.734706 4.590683 2.165647 38 H 6.885874 5.077212 4.656397 2.681216 3.413533 39 H 6.202278 5.896037 4.644463 2.681904 3.413721 40 H 3.798653 4.048070 2.697803 4.599572 2.155289 41 H 4.918541 7.178140 6.318499 9.815639 6.949667 42 H 7.672414 10.102850 9.674612 13.985761 10.664831 43 H 6.547593 8.828283 8.712343 13.682725 9.919706 44 H 3.405006 5.186573 5.049514 9.932320 6.171604 45 H 2.578667 3.976554 3.584515 8.181073 4.529920 46 H 2.784033 4.821105 4.221091 8.628893 5.123439 47 H 2.695079 4.486075 4.407076 9.470569 5.599792 48 H 3.447348 5.721974 5.427434 10.290860 6.557085 21 22 23 24 25 21 C 0.000000 22 C 1.387898 0.000000 23 C 2.417844 1.406234 0.000000 24 C 2.795277 2.432370 1.405212 0.000000 25 C 2.419867 2.795380 2.417976 1.389050 0.000000 26 C 8.087470 9.129960 9.080443 7.962382 6.749315 27 C 8.752978 9.662443 9.413298 8.181901 7.094547 28 C 10.137681 11.047853 10.774673 9.521464 8.458030 29 C 10.904856 11.914468 11.767230 10.568244 9.423595 30 C 10.387704 11.497032 11.512648 10.408163 9.174597 31 C 9.031574 10.164114 10.240673 9.188362 7.923488 32 H 8.022229 8.475097 8.195313 7.414705 6.901601 33 H 9.171969 10.138985 10.198203 9.290078 8.230335 34 H 5.145391 6.039539 5.881360 4.754786 3.560834 35 H 6.825826 8.098108 8.428555 7.567021 6.189067 36 H 2.935931 4.260253 5.288283 5.300370 4.301235 37 H 1.084296 2.134247 3.394583 3.879357 3.407903 38 H 2.148573 1.084121 2.162030 3.414679 3.879480 39 H 3.879517 3.414939 2.161159 1.084244 2.149761 40 H 3.401724 3.878603 3.399347 2.143395 1.083242 41 H 8.308336 9.103522 8.723324 7.440198 6.454076 42 H 11.981066 12.979836 12.803751 11.584178 10.461282 43 H 11.117707 12.279226 12.377729 11.318929 10.052634 44 H 7.148890 8.307046 8.612988 7.824272 6.585391 45 H 5.483960 6.583011 6.873134 6.140730 4.948211 46 H 6.480525 7.473231 7.359087 6.202116 4.968502 47 H 6.795084 7.957346 8.122426 7.160270 5.844628 48 H 7.863225 8.971951 8.979910 7.867543 6.580936 26 27 28 29 30 26 C 0.000000 27 C 1.399574 0.000000 28 C 2.414598 1.388923 0.000000 29 C 2.837716 2.436928 1.388621 0.000000 30 C 2.453223 2.794188 2.386092 1.394519 0.000000 31 C 1.399454 2.384136 2.725074 2.400405 1.388121 32 H 5.667332 5.666518 6.492444 7.253407 7.255233 33 H 3.234944 3.778542 4.198613 4.188022 3.693443 34 H 3.210700 3.626593 5.013887 5.901292 5.657956 35 H 2.783030 4.063761 5.023359 5.084753 4.129667 36 H 7.342899 8.354653 9.642692 10.077842 9.264017 37 H 8.395705 9.201746 10.573492 11.227831 10.586787 38 H 10.110258 10.688469 12.076319 12.913724 12.450108 39 H 8.178232 8.213219 9.499134 10.637956 10.619555 40 H 5.925372 6.153978 7.495163 8.509808 8.352889 41 H 2.152448 1.081660 2.147593 3.409255 3.875689 42 H 3.921163 3.412724 2.151350 1.083654 2.167531 43 H 3.419357 3.877513 3.383989 2.167446 1.083888 44 H 2.759841 4.014462 4.956143 5.017257 4.079371 45 H 3.476256 4.509295 5.736652 6.163617 5.455691 46 H 3.335324 3.667314 4.741663 5.443877 5.225097 47 H 4.024651 4.747853 5.656866 5.975635 5.417341 48 H 2.684868 3.219413 3.949900 4.249790 3.852492 31 32 33 34 35 31 C 0.000000 32 H 6.510841 0.000000 33 H 3.177671 4.167913 0.000000 34 H 4.453890 5.060095 5.026683 0.000000 35 H 2.856352 7.152586 4.818005 3.491134 0.000000 36 H 7.904076 8.819688 8.601109 5.255278 5.222165 37 H 9.207656 8.486456 9.350820 5.677549 6.840861 38 H 11.101034 9.237433 10.979757 7.064241 8.965930 39 H 9.476530 7.455229 9.561153 5.034665 8.102664 40 H 7.160774 6.522229 7.641806 2.768745 5.649052 41 H 3.373678 5.334810 4.334956 3.190036 4.544520 42 H 3.394344 8.036137 4.953130 6.954537 6.091408 43 H 2.138752 8.039816 4.180512 6.578327 4.600163 44 H 2.830483 5.170963 2.681559 3.659556 2.567655 45 H 4.123800 4.617381 3.790667 2.572025 3.024482 46 H 4.252641 7.488413 6.335291 2.687369 3.066949 47 H 4.440219 8.649278 6.898209 3.906580 2.515966 48 H 3.069924 7.946798 5.818329 3.777915 2.477742 36 37 38 39 40 36 H 0.000000 37 H 2.313015 0.000000 38 H 4.717638 2.457153 0.000000 39 H 6.314077 4.963571 4.310813 0.000000 40 H 4.775168 4.305391 4.962712 2.471704 0.000000 41 H 8.254572 8.867060 10.151230 7.369690 5.468142 42 H 11.139199 12.309937 13.984549 11.612695 9.527386 43 H 9.775839 11.234140 13.201250 11.582537 9.272720 44 H 6.079330 7.169683 9.118261 8.330449 6.135560 45 H 4.883201 5.595442 7.405155 6.701666 4.625573 46 H 5.829496 6.911045 8.495356 6.430078 4.096585 47 H 5.373555 6.974052 8.881760 7.582772 5.197241 48 H 6.714812 8.138006 9.957877 8.135463 5.750219 41 42 43 44 45 41 H 0.000000 42 H 4.293399 0.000000 43 H 4.959133 2.526640 0.000000 44 H 4.501504 6.017488 4.555976 0.000000 45 H 4.589987 7.222614 6.104822 1.770872 0.000000 46 H 3.517536 6.395590 6.056025 4.789764 4.440219 47 H 4.922613 6.887331 5.992518 4.923416 4.842431 48 H 3.590512 5.144107 4.541898 4.430423 4.757528 46 47 48 46 H 0.000000 47 H 1.774457 0.000000 48 H 1.774386 1.769704 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2263656 0.0713887 0.0648600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0647380645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.001710 0.001809 -0.004934 Rot= 1.000000 -0.000214 0.000006 0.000014 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2150 327. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3696 3695. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44220156 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035641 -0.000185046 -0.000153174 2 9 -0.000176858 0.000028567 0.000205659 3 9 -0.000560672 0.000198793 0.000297095 4 8 -0.000512060 0.000187868 -0.000733594 5 7 -0.000983481 -0.000820648 -0.000218055 6 7 0.000072275 0.000507271 -0.000338907 7 7 -0.000592216 -0.000529723 0.000269909 8 7 -0.000238737 -0.000259215 0.000109156 9 7 -0.000261440 0.000048884 -0.000202994 10 6 0.000707125 0.000014871 0.000209965 11 6 0.000331311 0.000440772 0.000005429 12 6 0.000435507 0.000234308 0.000029069 13 6 0.000659218 -0.000166241 0.000288095 14 6 0.000221102 -0.000022787 0.000127317 15 6 -0.000000296 0.000072346 0.000084087 16 6 0.000086974 0.000197800 -0.000019311 17 6 0.000070628 0.000149789 0.000235841 18 6 -0.000073347 -0.000025698 -0.000090383 19 6 0.000364682 -0.000045063 0.000285893 20 6 -0.000004317 0.000006806 0.000078343 21 6 0.000183756 -0.000109421 -0.000068403 22 6 -0.000075426 0.000067445 -0.000302455 23 6 0.000074169 -0.000098928 0.000008427 24 6 -0.000343827 0.000139028 0.000071765 25 6 0.000025917 -0.000038078 0.000035708 26 6 0.000119770 0.000076205 -0.000003809 27 6 -0.000098025 0.000009572 0.000036577 28 6 0.000727755 -0.000263722 -0.000505286 29 6 -0.000129100 0.000035810 0.000127062 30 6 0.000076731 -0.000051590 0.000035648 31 6 0.000251129 0.000040552 -0.000070376 32 1 0.000107958 0.000025631 0.000047238 33 1 -0.000087334 -0.000063483 -0.000177277 34 1 -0.000006346 0.000034154 0.000246944 35 1 -0.000129373 0.000065959 -0.000134973 36 1 0.000015382 -0.000026397 0.000098386 37 1 -0.000099204 0.000076199 0.000029921 38 1 0.000034183 -0.000029727 0.000106282 39 1 0.000099005 -0.000045181 0.000006592 40 1 -0.000015874 0.000045211 -0.000074091 41 1 0.000006519 0.000042355 0.000065156 42 1 0.000071566 -0.000011399 -0.000059222 43 1 -0.000089827 0.000040085 0.000016385 44 1 -0.000137192 0.000064593 -0.000094348 45 1 -0.000098881 0.000011880 0.000173589 46 1 0.000083623 0.000013297 0.000029310 47 1 -0.000102591 -0.000096042 0.000022648 48 1 0.000025780 0.000012334 -0.000136840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983481 RMS 0.000238485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000661679 RMS 0.000135653 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.83D-05 DEPred=-7.39D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 3.5676D-01 2.6131D-01 Trust test= 9.24D-01 RLast= 8.71D-02 DXMaxT set to 2.61D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00504 0.00723 0.00864 Eigenvalues --- 0.01008 0.01109 0.01215 0.01476 0.01546 Eigenvalues --- 0.01636 0.01677 0.01726 0.01738 0.01896 Eigenvalues --- 0.02015 0.02022 0.02085 0.02091 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02144 0.02161 Eigenvalues --- 0.02161 0.02167 0.02186 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02300 0.02403 Eigenvalues --- 0.02450 0.02505 0.02923 0.04278 0.04392 Eigenvalues --- 0.05004 0.05357 0.05455 0.05505 0.05570 Eigenvalues --- 0.05873 0.06908 0.07877 0.09665 0.12737 Eigenvalues --- 0.15868 0.15930 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.16186 0.17286 Eigenvalues --- 0.18287 0.19018 0.20370 0.21992 0.22165 Eigenvalues --- 0.22402 0.22803 0.22906 0.23543 0.23717 Eigenvalues --- 0.23787 0.23856 0.24583 0.24955 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25117 0.25344 Eigenvalues --- 0.26180 0.26639 0.28212 0.28646 0.29023 Eigenvalues --- 0.29630 0.31980 0.32653 0.34073 0.34373 Eigenvalues --- 0.34447 0.34512 0.34679 0.34865 0.35236 Eigenvalues --- 0.35267 0.35370 0.35386 0.35416 0.35458 Eigenvalues --- 0.35521 0.35691 0.35801 0.35806 0.35946 Eigenvalues --- 0.37563 0.38119 0.40514 0.41141 0.41864 Eigenvalues --- 0.42360 0.42983 0.43976 0.44762 0.44853 Eigenvalues --- 0.45988 0.46075 0.46114 0.46370 0.46431 Eigenvalues --- 0.47165 0.47518 0.47693 0.48813 0.50657 Eigenvalues --- 0.51705 0.52242 0.52691 0.54549 0.58369 Eigenvalues --- 0.61745 0.63641 1.25347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.39647042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.68045 0.09078 0.06073 0.05950 0.10854 Iteration 1 RMS(Cart)= 0.01016004 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31235 0.00008 0.00092 -0.00044 0.00048 3.31283 R2 3.26269 0.00015 -0.00006 0.00063 0.00057 3.26326 R3 2.57716 0.00026 0.00005 0.00054 0.00059 2.57774 R4 2.55802 -0.00066 -0.00049 -0.00092 -0.00142 2.55660 R5 2.67313 -0.00064 -0.00047 -0.00087 -0.00134 2.67179 R6 1.84856 0.00020 -0.00063 0.00103 0.00039 1.84895 R7 2.57316 0.00026 0.00045 -0.00016 0.00029 2.57345 R8 2.55214 0.00012 0.00003 0.00056 0.00059 2.55272 R9 2.74984 -0.00061 -0.00033 -0.00137 -0.00170 2.74815 R10 2.50397 -0.00001 -0.00011 0.00004 -0.00007 2.50390 R11 2.57713 -0.00011 0.00014 -0.00040 -0.00025 2.57688 R12 2.50589 -0.00016 0.00006 -0.00085 -0.00079 2.50510 R13 2.46802 -0.00004 -0.00028 -0.00005 -0.00032 2.46770 R14 2.62002 -0.00002 0.00017 -0.00041 -0.00024 2.61978 R15 2.20028 -0.00032 0.00003 -0.00033 -0.00030 2.19999 R16 2.04364 0.00012 0.00003 0.00024 0.00027 2.04392 R17 2.04150 0.00015 -0.00006 0.00054 0.00048 2.04198 R18 2.95381 -0.00014 0.00023 -0.00057 -0.00034 2.95347 R19 2.06027 0.00017 -0.00013 0.00072 0.00059 2.06086 R20 2.05960 0.00017 -0.00013 0.00071 0.00058 2.06018 R21 2.97868 0.00014 -0.00001 -0.00017 -0.00018 2.97849 R22 2.89491 -0.00008 0.00015 -0.00025 -0.00010 2.89481 R23 2.91597 0.00000 -0.00014 0.00023 0.00008 2.91605 R24 2.85520 0.00021 0.00017 -0.00020 -0.00003 2.85517 R25 2.06419 0.00017 -0.00008 0.00070 0.00062 2.06481 R26 2.06377 0.00007 -0.00012 0.00039 0.00027 2.06404 R27 2.06516 0.00014 -0.00018 0.00077 0.00059 2.06575 R28 2.06371 0.00013 0.00000 0.00048 0.00048 2.06419 R29 2.59493 -0.00007 -0.00006 0.00009 0.00002 2.59495 R30 2.04032 0.00008 -0.00003 0.00030 0.00026 2.04058 R31 2.78495 -0.00003 -0.00005 0.00000 -0.00005 2.78490 R32 2.70593 0.00012 -0.00019 0.00061 0.00043 2.70636 R33 2.65857 -0.00010 0.00012 -0.00046 -0.00033 2.65824 R34 2.65707 -0.00007 0.00025 -0.00059 -0.00034 2.65672 R35 2.62275 -0.00006 -0.00021 0.00022 0.00001 2.62276 R36 2.04902 0.00012 -0.00008 0.00054 0.00046 2.04949 R37 2.65740 -0.00003 0.00022 -0.00044 -0.00022 2.65718 R38 2.04869 0.00010 -0.00002 0.00036 0.00034 2.04903 R39 2.65547 -0.00007 0.00010 -0.00033 -0.00024 2.65523 R40 2.62492 -0.00004 -0.00021 0.00026 0.00005 2.62497 R41 2.04893 0.00010 0.00002 0.00029 0.00031 2.04923 R42 2.04703 0.00007 -0.00009 0.00035 0.00026 2.04729 R43 2.64481 -0.00001 0.00006 -0.00005 0.00001 2.64482 R44 2.64459 -0.00015 -0.00014 -0.00010 -0.00025 2.64434 R45 2.62469 0.00014 0.00012 0.00017 0.00030 2.62498 R46 2.04404 0.00001 -0.00004 0.00010 0.00006 2.04410 R47 2.62411 0.00008 0.00020 -0.00003 0.00017 2.62428 R48 2.63526 0.00005 -0.00020 0.00032 0.00013 2.63539 R49 2.04781 0.00006 -0.00001 0.00025 0.00023 2.04804 R50 2.62317 -0.00007 -0.00001 -0.00010 -0.00011 2.62306 R51 2.04825 0.00008 -0.00007 0.00038 0.00031 2.04856 A1 1.55890 0.00013 0.00013 -0.00013 -0.00001 1.55889 A2 1.86185 -0.00006 -0.00080 0.00126 0.00046 1.86231 A3 1.91050 -0.00033 -0.00062 -0.00023 -0.00085 1.90965 A4 2.11145 0.00030 -0.00045 0.00067 0.00022 2.11167 A5 2.26101 0.00003 0.00101 -0.00038 0.00063 2.26164 A6 1.78579 0.00047 0.00116 -0.00003 0.00112 1.78691 A7 1.78490 0.00053 0.00101 0.00023 0.00123 1.78613 A8 1.96510 0.00016 -0.00004 0.00030 0.00026 1.96536 A9 2.01274 -0.00057 -0.00133 0.00001 -0.00132 2.01142 A10 2.12082 0.00031 0.00074 0.00008 0.00082 2.12164 A11 2.14960 0.00027 0.00059 -0.00009 0.00050 2.15010 A12 1.93085 -0.00010 -0.00022 0.00003 -0.00019 1.93066 A13 2.14613 -0.00001 -0.00038 0.00044 0.00006 2.14619 A14 2.20612 0.00011 0.00060 -0.00044 0.00016 2.20627 A15 1.97828 -0.00033 -0.00100 0.00013 -0.00087 1.97741 A16 1.89359 0.00009 0.00087 -0.00106 -0.00019 1.89340 A17 1.85594 0.00015 0.00041 0.00032 0.00073 1.85667 A18 1.92662 -0.00001 -0.00053 -0.00045 -0.00098 1.92564 A19 1.91058 0.00017 0.00078 0.00045 0.00123 1.91181 A20 1.89608 -0.00006 -0.00048 0.00066 0.00018 1.89626 A21 1.91471 0.00026 0.00104 0.00053 0.00157 1.91628 A22 1.92439 -0.00004 -0.00096 0.00075 -0.00022 1.92417 A23 1.87006 -0.00008 0.00014 -0.00006 0.00008 1.87014 A24 1.90609 -0.00005 0.00014 -0.00015 -0.00001 1.90608 A25 1.91939 -0.00024 -0.00098 -0.00022 -0.00120 1.91819 A26 1.92903 0.00015 0.00062 -0.00084 -0.00021 1.92882 A27 1.95103 -0.00014 -0.00051 0.00001 -0.00050 1.95053 A28 1.93483 0.00028 -0.00032 0.00067 0.00035 1.93519 A29 1.88051 -0.00006 0.00053 -0.00073 -0.00021 1.88030 A30 1.91008 -0.00007 0.00061 -0.00092 -0.00031 1.90977 A31 1.89781 0.00007 -0.00006 0.00021 0.00015 1.89796 A32 1.88795 -0.00008 -0.00025 0.00081 0.00055 1.88851 A33 1.92695 -0.00010 -0.00021 -0.00039 -0.00060 1.92635 A34 1.92366 0.00004 -0.00001 0.00052 0.00051 1.92416 A35 1.93204 0.00005 0.00007 0.00002 0.00009 1.93213 A36 1.89559 0.00002 0.00017 -0.00007 0.00010 1.89569 A37 1.89646 0.00000 0.00007 -0.00045 -0.00038 1.89607 A38 1.88819 -0.00001 -0.00007 0.00037 0.00030 1.88849 A39 1.98034 -0.00020 -0.00024 0.00007 -0.00017 1.98017 A40 2.13932 -0.00004 -0.00092 0.00084 -0.00007 2.13925 A41 2.16313 0.00024 0.00116 -0.00095 0.00021 2.16335 A42 1.93192 -0.00016 -0.00025 0.00000 -0.00026 1.93166 A43 2.10315 0.00014 0.00031 0.00025 0.00057 2.10372 A44 2.24792 0.00001 -0.00007 -0.00031 -0.00039 2.24753 A45 1.98842 0.00008 0.00040 -0.00021 0.00020 1.98861 A46 2.08850 -0.00011 -0.00022 -0.00019 -0.00040 2.08810 A47 2.20619 0.00003 -0.00019 0.00040 0.00022 2.20641 A48 2.11488 0.00008 0.00000 0.00045 0.00046 2.11534 A49 2.09671 -0.00007 -0.00012 -0.00011 -0.00023 2.09648 A50 2.07160 -0.00001 0.00012 -0.00035 -0.00023 2.07137 A51 2.11039 0.00001 -0.00008 0.00019 0.00011 2.11050 A52 2.09804 -0.00003 0.00017 -0.00049 -0.00032 2.09772 A53 2.07462 0.00002 -0.00009 0.00030 0.00020 2.07482 A54 2.09159 0.00007 -0.00008 0.00052 0.00045 2.09204 A55 2.09829 0.00002 -0.00009 0.00043 0.00034 2.09863 A56 2.09327 -0.00010 0.00017 -0.00096 -0.00079 2.09248 A57 2.09535 0.00005 -0.00013 0.00046 0.00034 2.09569 A58 2.09687 0.00009 -0.00006 0.00061 0.00055 2.09742 A59 2.09097 -0.00014 0.00018 -0.00107 -0.00089 2.09008 A60 2.09162 0.00011 -0.00013 0.00082 0.00070 2.09232 A61 2.09319 -0.00010 0.00017 -0.00098 -0.00080 2.09238 A62 2.09837 -0.00001 -0.00005 0.00016 0.00011 2.09848 A63 2.11017 -0.00004 -0.00002 -0.00012 -0.00015 2.11003 A64 2.08372 -0.00003 0.00007 -0.00046 -0.00039 2.08333 A65 2.08926 0.00006 -0.00004 0.00059 0.00054 2.08980 A66 2.10406 0.00023 0.00042 0.00017 0.00059 2.10465 A67 2.14034 -0.00032 -0.00033 -0.00054 -0.00087 2.13948 A68 2.03872 0.00009 -0.00009 0.00036 0.00026 2.03898 A69 2.09394 -0.00001 0.00013 -0.00006 0.00007 2.09401 A70 2.09073 -0.00005 -0.00007 -0.00024 -0.00031 2.09042 A71 2.09852 0.00006 -0.00006 0.00030 0.00024 2.09876 A72 2.06757 0.00014 0.00017 0.00042 0.00059 2.06816 A73 2.07492 -0.00001 0.00010 -0.00018 -0.00008 2.07483 A74 2.14070 -0.00013 -0.00028 -0.00023 -0.00051 2.14019 A75 2.06015 0.00006 0.00019 0.00016 0.00035 2.06050 A76 2.10245 -0.00010 -0.00025 -0.00047 -0.00072 2.10173 A77 2.12058 0.00004 0.00006 0.00031 0.00037 2.12096 A78 2.08091 -0.00002 -0.00009 0.00002 -0.00006 2.08085 A79 2.12011 0.00007 0.00012 0.00033 0.00045 2.12056 A80 2.08216 -0.00005 -0.00003 -0.00036 -0.00039 2.08177 A81 2.08092 -0.00012 -0.00016 0.00002 -0.00014 2.08078 A82 2.05031 0.00011 0.00001 0.00024 0.00025 2.05057 A83 2.15195 0.00001 0.00014 -0.00026 -0.00011 2.15184 A84 3.14138 -0.00002 0.00020 -0.00172 -0.00151 3.13987 A85 3.13969 0.00016 0.00054 0.00518 0.00572 3.14541 D1 -0.00189 0.00015 0.00099 0.00414 0.00514 0.00324 D2 3.11068 0.00011 0.00126 0.00284 0.00411 3.11478 D3 0.00892 -0.00014 -0.00091 -0.00416 -0.00507 0.00385 D4 -3.11329 -0.00004 -0.00038 -0.00122 -0.00160 -3.11489 D5 1.27657 0.00000 -0.00572 -0.00461 -0.01033 1.26624 D6 -0.82332 -0.00008 -0.00595 -0.00524 -0.01119 -0.83450 D7 -2.92351 -0.00018 -0.00623 -0.00461 -0.01085 -2.93436 D8 0.00127 -0.00002 0.00008 -0.00048 -0.00040 0.00087 D9 3.12199 -0.00001 -0.00192 0.00183 -0.00010 3.12189 D10 -0.00181 0.00000 -0.00017 0.00024 0.00006 -0.00175 D11 -3.12990 -0.00006 -0.00036 -0.00179 -0.00215 -3.13205 D12 -3.12019 -0.00001 0.00209 -0.00235 -0.00026 -3.12045 D13 0.03491 -0.00007 0.00190 -0.00438 -0.00248 0.03243 D14 -1.54462 -0.00012 -0.00376 0.00028 -0.00347 -1.54809 D15 2.59201 0.00005 -0.00303 0.00155 -0.00148 2.59053 D16 0.55533 0.00000 -0.00311 0.00114 -0.00198 0.55336 D17 1.57144 -0.00011 -0.00624 0.00312 -0.00312 1.56832 D18 -0.57511 0.00006 -0.00551 0.00438 -0.00113 -0.57624 D19 -2.61179 0.00001 -0.00560 0.00397 -0.00163 -2.61341 D20 -0.00037 0.00004 0.00004 0.00059 0.00063 0.00026 D21 3.13433 -0.00001 -0.00027 0.00013 -0.00015 3.13418 D22 -0.00066 -0.00004 -0.00014 -0.00046 -0.00060 -0.00126 D23 -3.13524 0.00001 0.00018 0.00001 0.00019 -3.13505 D24 0.00146 0.00002 0.00018 0.00012 0.00030 0.00176 D25 3.12897 0.00008 0.00037 0.00224 0.00261 3.13158 D26 -0.00570 -0.00012 -0.00080 -0.00293 -0.00373 -0.00943 D27 -3.11782 -0.00008 -0.00103 -0.00165 -0.00268 -3.12049 D28 0.01295 0.00002 0.00008 -0.00038 -0.00030 0.01265 D29 -3.14122 0.00003 0.00028 0.00044 0.00072 -3.14049 D30 0.92734 0.00005 0.00315 0.00143 0.00458 0.93193 D31 3.03832 0.00013 0.00270 0.00259 0.00529 3.04361 D32 -1.12523 0.00013 0.00294 0.00133 0.00427 -1.12097 D33 3.05557 -0.00008 0.00318 -0.00019 0.00300 3.05856 D34 -1.11664 0.00000 0.00273 0.00097 0.00370 -1.11294 D35 1.00299 0.00001 0.00297 -0.00030 0.00268 1.00567 D36 -1.14131 -0.00005 0.00274 0.00064 0.00338 -1.13793 D37 0.96966 0.00003 0.00229 0.00180 0.00409 0.97375 D38 3.08930 0.00004 0.00254 0.00053 0.00306 3.09236 D39 -1.07050 0.00016 0.00379 0.00483 0.00863 -1.06187 D40 1.06578 0.00017 0.00400 0.00413 0.00813 1.07391 D41 3.12852 0.00019 0.00383 0.00504 0.00887 3.13740 D42 3.10762 -0.00011 0.00302 0.00380 0.00682 3.11444 D43 -1.03928 -0.00010 0.00323 0.00310 0.00632 -1.03296 D44 1.02346 -0.00008 0.00306 0.00401 0.00707 1.03053 D45 0.99384 0.00012 0.00375 0.00470 0.00845 1.00229 D46 3.13013 0.00013 0.00396 0.00400 0.00795 3.13808 D47 -1.09032 0.00016 0.00379 0.00491 0.00870 -1.08162 D48 -0.00887 -0.00003 -0.00009 0.00103 0.00094 -0.00793 D49 -3.13830 0.00000 -0.00005 0.00239 0.00234 -3.13596 D50 2.07122 0.00010 0.00070 0.00151 0.00221 2.07343 D51 -1.05821 0.00013 0.00073 0.00287 0.00360 -1.05460 D52 -2.10610 -0.00002 0.00064 0.00065 0.00128 -2.10482 D53 1.04766 0.00001 0.00067 0.00201 0.00268 1.05033 D54 1.00950 0.00010 0.00089 -0.00187 -0.00097 1.00852 D55 3.10370 0.00009 0.00096 -0.00187 -0.00091 3.10280 D56 -1.09122 0.00013 0.00090 -0.00106 -0.00016 -1.09138 D57 -1.14088 -0.00011 0.00121 -0.00207 -0.00086 -1.14175 D58 0.95333 -0.00012 0.00128 -0.00207 -0.00080 0.95253 D59 3.04158 -0.00008 0.00122 -0.00127 -0.00005 3.04154 D60 3.08342 -0.00002 0.00120 -0.00264 -0.00144 3.08198 D61 -1.10556 -0.00003 0.00126 -0.00264 -0.00137 -1.10693 D62 0.98270 0.00002 0.00121 -0.00183 -0.00062 0.98208 D63 2.36915 0.00001 0.00425 -0.00906 -0.00481 2.36434 D64 -0.80453 -0.00004 0.00452 -0.01047 -0.00595 -0.81048 D65 -1.75410 -0.00003 0.00382 -0.00923 -0.00542 -1.75951 D66 1.35540 -0.00008 0.00409 -0.01065 -0.00656 1.34884 D67 0.31094 -0.00002 0.00394 -0.00904 -0.00509 0.30585 D68 -2.86274 -0.00008 0.00421 -0.01045 -0.00624 -2.86898 D69 -0.01411 0.00010 0.00067 0.00350 0.00418 -0.00993 D70 3.14106 0.00009 0.00046 0.00261 0.00308 -3.13905 D71 3.10606 0.00000 0.00010 0.00026 0.00036 3.10642 D72 -0.02196 -0.00002 -0.00011 -0.00063 -0.00074 -0.02271 D73 2.87778 0.00000 0.00081 -0.00046 0.00035 2.87813 D74 -0.26545 0.00000 0.00076 -0.00063 0.00013 -0.26532 D75 -0.27809 0.00001 0.00103 0.00048 0.00151 -0.27658 D76 2.86187 0.00001 0.00098 0.00030 0.00129 2.86315 D77 3.13068 -0.00001 -0.00010 -0.00053 -0.00062 3.13006 D78 -0.02848 -0.00002 -0.00003 -0.00101 -0.00104 -0.02953 D79 -0.00930 -0.00001 -0.00005 -0.00036 -0.00040 -0.00970 D80 3.11472 -0.00001 0.00002 -0.00084 -0.00082 3.11390 D81 -3.13372 0.00001 0.00010 0.00051 0.00061 -3.13311 D82 -0.00113 0.00002 -0.00007 0.00128 0.00120 0.00007 D83 0.00628 0.00001 0.00005 0.00034 0.00039 0.00667 D84 3.13887 0.00001 -0.00012 0.00111 0.00099 3.13985 D85 0.00609 0.00000 0.00000 0.00009 0.00009 0.00617 D86 3.13859 0.00000 0.00007 -0.00012 -0.00005 3.13854 D87 -3.11817 0.00001 -0.00007 0.00058 0.00051 -3.11766 D88 0.01433 0.00001 0.00000 0.00037 0.00037 0.01470 D89 3.13842 0.00000 0.00019 0.00013 0.00033 3.13875 D90 0.00027 0.00000 0.00005 0.00020 0.00025 0.00052 D91 0.00589 0.00001 0.00013 0.00033 0.00046 0.00635 D92 -3.13226 0.00000 -0.00002 0.00040 0.00038 -3.13188 D93 -3.14139 0.00000 -0.00019 -0.00014 -0.00034 3.14146 D94 0.00374 -0.00001 -0.00006 -0.00056 -0.00061 0.00313 D95 -0.00325 0.00000 -0.00004 -0.00021 -0.00026 -0.00351 D96 -3.14130 -0.00001 0.00009 -0.00063 -0.00053 3.14135 D97 -0.00009 0.00000 0.00000 -0.00006 -0.00007 -0.00016 D98 -3.13265 -0.00001 0.00017 -0.00082 -0.00066 -3.13331 D99 3.13795 0.00000 -0.00014 0.00035 0.00021 3.13816 D100 0.00539 -0.00001 0.00003 -0.00041 -0.00038 0.00501 D101 -3.12951 0.00000 0.00008 0.00016 0.00024 -3.12927 D102 0.01299 -0.00001 0.00011 -0.00082 -0.00071 0.01228 D103 0.00061 -0.00003 0.00005 -0.00113 -0.00108 -0.00048 D104 -3.14008 -0.00004 0.00008 -0.00211 -0.00203 3.14108 D105 -0.00903 -0.00001 -0.00021 -0.00097 -0.00118 -0.01021 D106 3.13030 0.00000 -0.00034 -0.00008 -0.00042 3.12988 D107 -3.13889 0.00001 -0.00018 0.00035 0.00016 -3.13872 D108 0.00044 0.00002 -0.00031 0.00123 0.00092 0.00137 D109 3.14067 0.00001 0.00001 0.00049 0.00050 3.14116 D110 -0.00136 0.00002 0.00024 0.00042 0.00066 -0.00070 D111 -0.00184 0.00002 -0.00002 0.00147 0.00145 -0.00039 D112 3.13932 0.00003 0.00021 0.00141 0.00162 3.14094 D113 -3.14102 0.00001 -0.00004 0.00021 0.00017 -3.14085 D114 0.00041 0.00000 0.00006 -0.00016 -0.00011 0.00030 D115 0.00101 0.00000 -0.00027 0.00027 0.00000 0.00101 D116 -3.14074 -0.00001 -0.00018 -0.00010 -0.00028 -3.14102 D117 0.00005 -0.00001 0.00001 -0.00020 -0.00019 -0.00014 D118 -3.14107 0.00000 0.00010 -0.00009 0.00000 -3.14107 D119 -3.14138 0.00000 -0.00008 0.00017 0.00009 -3.14129 D120 0.00068 0.00000 0.00000 0.00028 0.00029 0.00097 D121 3.13859 0.00000 0.00016 0.00030 0.00046 3.13905 D122 -0.00078 -0.00001 0.00029 -0.00057 -0.00029 -0.00107 D123 -0.00346 0.00000 0.00007 0.00019 0.00027 -0.00320 D124 3.14035 -0.00001 0.00020 -0.00068 -0.00048 3.13987 Item Value Threshold Converged? Maximum Force 0.000662 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.035137 0.000006 NO RMS Displacement 0.010166 0.000004 NO Predicted change in Energy=-1.394442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979934 7.968876 6.702107 2 9 0 -1.996503 10.824162 2.786303 3 9 0 2.381002 9.346381 -0.089648 4 8 0 1.104492 8.429910 4.464409 5 7 0 1.121427 11.240641 5.082629 6 7 0 2.152050 10.966546 5.929515 7 7 0 2.680138 12.707449 4.570574 8 7 0 -0.489409 7.370041 6.503077 9 7 0 3.759321 4.174755 12.013273 10 6 0 3.055031 11.871155 5.580296 11 6 0 1.459255 12.277129 4.284919 12 6 0 -0.098469 10.449365 5.107045 13 6 0 -0.043828 9.200166 4.169391 14 6 0 -1.346959 8.338264 4.377299 15 6 0 -1.371969 7.106089 3.448697 16 6 0 -1.470686 7.887226 5.813976 17 6 0 -2.191458 7.262442 8.066379 18 6 0 -0.869725 7.015019 7.788078 19 6 0 2.978227 4.659688 11.299093 20 6 0 0.119642 6.416731 8.701872 21 6 0 -0.123160 6.332634 10.084885 22 6 0 0.806787 5.755724 10.938495 23 6 0 2.013966 5.252743 10.421870 24 6 0 2.271708 5.338035 9.043262 25 6 0 1.332116 5.914307 8.197918 26 6 0 0.075881 9.648674 2.709553 27 6 0 1.189233 9.287047 1.942418 28 6 0 1.291840 9.712997 0.624245 29 6 0 0.322478 10.497668 0.013390 30 6 0 -0.792639 10.866388 0.765341 31 6 0 -0.892686 10.440501 2.082659 32 1 0 4.014416 11.933964 6.075756 33 1 0 0.795686 12.682136 3.534403 34 1 0 0.935571 7.990412 5.322093 35 1 0 -2.205870 8.971817 4.143264 36 1 0 -2.742464 7.054153 8.971385 37 1 0 -1.038969 6.735650 10.503336 38 1 0 0.609502 5.699233 12.003200 39 1 0 3.202089 4.951026 8.642572 40 1 0 1.529917 5.971897 7.134305 41 1 0 1.967297 8.675978 2.379762 42 1 0 0.438728 10.809535 -1.018017 43 1 0 -1.582958 11.477311 0.344228 44 1 0 -0.934085 11.093688 4.831513 45 1 0 -0.233916 10.125002 6.139022 46 1 0 -0.490549 6.483858 3.618775 47 1 0 -2.265167 6.505814 3.640636 48 1 0 -1.385753 7.412786 2.400404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945030 0.000000 3 F 8.761569 5.442195 0.000000 4 O 4.679998 4.262002 4.817555 0.000000 5 N 5.490749 3.894619 5.650416 2.877967 0.000000 6 N 5.993345 5.206779 6.237602 3.111019 1.361810 7 N 7.683354 5.348025 5.753602 4.559745 2.200751 8 N 2.569228 5.293080 7.457158 2.796428 4.426513 9 N 9.381972 12.746808 13.233525 9.063101 10.243001 10 C 7.273723 5.866906 6.243161 4.109985 2.093811 11 C 6.641554 4.037230 5.345628 3.867708 1.350843 12 C 4.123092 3.021399 5.862590 2.436861 1.454256 13 C 4.068346 2.891926 4.903121 1.413849 2.520984 14 C 2.864923 3.022063 5.904880 2.454710 3.874818 15 C 3.730231 3.827908 5.623485 2.986140 5.097183 16 C 1.753075 4.250751 7.198431 2.957597 4.301083 17 C 1.726841 6.372053 9.579716 5.020005 5.975286 18 C 2.557764 6.387249 8.835216 4.116579 5.398150 19 C 8.220869 11.628253 12.329850 8.027351 9.241270 20 C 4.001947 7.674469 9.538732 4.793632 6.113313 21 C 4.720342 8.772259 10.902963 6.123352 7.117590 22 C 6.097891 10.000287 11.704312 7.010969 8.029601 23 C 6.793604 10.267739 11.286478 6.812699 8.072115 24 C 6.323138 9.352259 9.974408 5.646944 7.200730 25 C 5.005245 8.029443 9.031226 4.507678 6.174079 26 C 5.300963 2.383787 3.638749 2.371275 3.042863 27 C 6.463293 3.636452 2.356508 2.665014 3.698926 28 C 7.630886 4.089301 1.352895 4.053181 4.715922 29 C 7.876525 3.629507 2.360848 4.969783 5.185317 30 C 6.958810 2.352735 3.621247 4.818573 4.737372 31 C 5.639577 1.364083 4.078364 3.701882 3.700905 32 H 8.064439 6.941421 6.883011 4.831407 3.136301 33 H 6.819419 3.436283 5.174382 4.363679 2.140331 34 H 4.151636 4.801815 5.763233 0.978424 3.264333 35 H 2.855301 2.305723 6.252778 3.369761 4.135320 36 H 2.458197 7.281804 10.658637 6.083142 6.897736 37 H 4.442695 8.785523 11.433435 6.628241 7.371996 38 H 6.792416 10.863119 12.754484 8.033367 8.880517 39 H 7.147743 9.788513 9.810453 5.827486 7.520745 40 H 4.951108 7.408458 8.018540 3.653924 5.668854 41 H 6.607401 4.526774 2.592022 2.269523 3.820796 42 H 8.908249 4.517014 2.602906 6.013556 6.153845 43 H 7.394815 2.561514 4.521293 5.786617 5.460967 44 H 4.177208 2.320400 6.185524 3.374356 2.076003 45 H 3.536462 3.851787 6.800028 2.732948 2.048798 46 H 4.231932 4.668956 5.494746 2.654500 5.231474 47 H 3.467570 4.410238 6.600812 3.966781 5.997245 48 H 4.621179 3.487036 4.911984 3.390572 5.304032 6 7 8 9 10 6 N 0.000000 7 N 2.270758 0.000000 8 N 4.499014 6.501424 0.000000 9 N 9.258718 11.373885 7.656619 0.000000 10 C 1.325008 1.363624 5.802983 10.055536 0.000000 11 C 2.214112 1.325643 5.726869 11.430933 2.095070 12 C 2.451279 3.620415 3.403524 10.096993 3.491420 13 C 3.322652 4.458921 2.998998 10.062066 4.327559 14 C 4.643308 5.945136 2.488329 10.085485 5.771138 15 C 5.785870 7.003814 3.190269 10.405518 6.844552 16 C 4.756025 6.481507 1.305851 8.920017 6.033938 17 C 6.095296 8.099456 2.313539 7.779689 7.412590 18 C 5.310362 7.440270 1.386329 6.880948 6.622693 19 C 8.324145 10.494202 6.509399 1.164183 9.204118 20 C 5.702408 7.949647 2.472739 5.407319 6.936244 21 C 6.626976 8.882812 3.746958 4.842394 7.814565 22 C 7.352026 9.611781 4.894801 3.517395 8.435840 23 C 7.269653 9.500215 5.109479 2.596321 8.266077 24 C 6.433496 8.630180 4.266773 3.519542 7.435548 25 C 5.598487 7.818028 2.882638 4.845028 6.730856 26 C 4.051595 4.427376 4.461227 11.405732 4.696373 27 C 4.432232 4.563897 5.224209 11.582875 4.836628 28 C 5.518808 5.144670 6.574417 12.902347 5.685853 29 C 6.210291 5.586557 7.249638 13.992438 6.351673 30 C 5.945580 5.470785 6.725921 13.856922 6.244831 31 C 4.934110 4.908549 5.397264 12.630037 5.464861 32 H 2.103733 2.155029 6.426231 9.773664 1.081594 33 H 3.243383 2.150686 6.219554 12.371334 3.154046 34 H 3.272026 5.085147 1.951962 8.203944 4.429327 35 H 5.114792 6.165275 3.328760 10.978722 6.176431 36 H 6.965347 8.985071 3.356872 7.734159 8.265225 37 H 7.000209 9.202815 4.087364 5.644615 8.207958 38 H 8.186189 10.423366 5.852397 3.499356 9.237258 39 H 6.682046 8.775858 4.904715 3.503531 7.568840 40 H 5.175431 7.298177 2.535929 5.657233 6.288256 41 H 4.228663 4.643335 4.974194 10.783177 4.651423 42 H 7.157397 6.313347 8.322164 14.995371 7.177033 43 H 6.738442 6.127743 7.483111 14.765971 7.005888 44 H 3.278110 3.966727 4.105778 11.021678 4.132576 45 H 2.538685 4.197710 2.790632 9.265970 3.765421 46 H 5.693622 7.049273 3.017370 9.688186 6.741043 47 H 6.681983 7.986307 3.477610 10.574939 7.800876 48 H 6.131875 7.019584 4.199665 11.373825 7.050484 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 3.426413 1.562907 0.000000 14 C 4.837151 2.558907 1.576151 0.000000 15 C 5.954389 3.943274 2.582347 1.543108 0.000000 16 C 5.494890 2.991201 2.542517 1.510888 2.492883 17 C 7.264587 4.826462 4.853205 3.934448 4.692439 18 C 6.736919 4.424647 4.307187 3.689463 4.369298 19 C 10.465721 9.018197 8.976714 8.952675 9.302569 20 C 7.459779 5.406707 5.321429 4.954305 5.504176 21 C 8.454623 6.459641 6.574351 6.172258 6.796818 22 C 9.339407 7.540263 7.642545 7.372749 7.916283 23 C 9.344082 7.727524 7.675295 7.573182 7.970231 24 C 8.452983 6.872935 6.635689 6.623242 6.906631 25 C 7.470825 5.671580 5.377650 5.258340 5.593524 26 C 3.362183 2.533667 1.531867 2.554021 3.017837 27 C 3.807993 3.608881 2.547037 3.641580 3.685812 28 C 4.472508 4.750862 3.822966 4.789422 4.676471 29 C 4.764945 5.111247 4.369215 5.147208 5.116180 30 C 4.410062 4.416580 3.863234 4.443526 4.655736 31 C 3.708743 3.126942 2.571662 3.145018 3.635117 32 H 3.139062 4.478645 5.251403 6.675190 7.695646 33 H 1.080569 2.873671 3.637597 4.916363 5.983174 34 H 4.441386 2.676178 1.936865 2.494711 3.101029 35 H 4.937438 2.748301 2.174224 1.092652 2.158415 36 H 8.179052 5.783710 5.911612 4.970111 5.690434 37 H 8.695851 6.617868 6.868988 6.339681 7.072202 38 H 10.176574 8.403686 8.605343 8.303408 8.892974 39 H 8.700482 7.322934 6.971407 7.096462 7.248630 40 H 6.919534 5.177755 4.657157 4.634349 4.826079 41 H 4.105608 3.853617 2.742658 3.884392 3.841597 42 H 5.596109 6.159114 5.452718 6.197200 6.078295 43 H 5.042203 5.093605 4.710222 5.116149 5.365616 44 H 2.725321 1.090562 2.194627 2.822966 4.243214 45 H 3.306989 1.090199 2.184239 2.744990 4.200815 46 H 6.148777 4.253694 2.807323 2.178903 1.092245 47 H 6.898876 4.732497 3.531778 2.177992 1.093148 48 H 5.941994 4.266593 2.850404 2.183146 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.446055 0.000000 18 C 2.240308 1.373189 0.000000 19 C 7.765072 6.629511 5.716777 0.000000 20 C 3.609909 2.541705 1.473708 4.243143 0.000000 21 C 4.740595 3.035913 2.509647 3.727150 1.406680 22 C 5.999240 4.416869 3.784395 2.458958 2.431375 23 C 6.349487 5.222339 4.284641 1.432143 2.811001 24 C 5.561670 4.957570 3.775760 2.459288 2.431362 25 C 4.175080 3.774963 2.495524 3.728409 1.405878 26 C 3.889988 6.287329 5.798424 10.348613 6.808469 27 C 4.901390 7.282238 6.600996 10.590577 7.421115 28 C 6.156160 8.574610 7.954367 11.930307 8.802697 29 C 6.608830 9.035330 8.602090 12.980836 9.601297 30 C 5.901176 8.261372 8.009858 12.794628 9.144410 31 C 4.558072 6.898679 6.654792 11.547486 7.812139 32 H 6.821361 8.018639 7.140231 9.015100 7.246075 33 H 5.772699 7.670392 7.278981 11.376008 8.149544 34 H 2.458185 4.223667 3.208048 7.140777 3.816427 35 H 2.123231 4.279369 4.347299 9.832355 5.719910 36 H 3.504378 1.079828 2.215604 6.624046 2.944587 37 H 4.847949 2.746726 2.734835 4.591373 2.165494 38 H 6.886290 5.078146 4.656894 2.680909 3.413727 39 H 6.201375 5.896185 4.644340 2.681809 3.413691 40 H 3.796759 4.047580 2.696999 4.600538 2.154999 41 H 4.922975 7.185467 6.329088 9.833974 6.963268 42 H 7.672150 10.100791 9.677691 13.999317 10.671212 43 H 6.543658 8.818560 8.708137 13.685520 9.917587 44 H 3.396258 5.169505 5.037952 9.926335 6.161489 45 H 2.577382 3.967483 3.577099 8.173974 4.521557 46 H 2.783706 4.824983 4.220070 8.622488 5.120031 47 H 2.694978 4.490558 4.405431 9.463262 5.595655 48 H 3.447431 5.724948 5.426927 10.286425 6.554910 21 22 23 24 25 21 C 0.000000 22 C 1.387904 0.000000 23 C 2.418064 1.406120 0.000000 24 C 2.794566 2.431536 1.405085 0.000000 25 C 2.419394 2.794974 2.418377 1.389075 0.000000 26 C 8.088958 9.132621 9.086265 7.969889 6.756165 27 C 8.760747 9.671913 9.426393 8.196854 7.108239 28 C 10.145579 11.057986 10.789290 9.538358 8.473028 29 C 10.907846 11.919669 11.777386 10.581110 9.434673 30 C 10.385424 11.496527 11.516883 10.415224 9.180463 31 C 9.027865 10.161751 10.242260 9.192309 7.926700 32 H 8.035393 8.491512 8.217616 7.439718 6.923480 33 H 9.168929 10.138831 10.203788 9.298493 8.236482 34 H 5.152992 6.046023 5.887741 4.761036 3.569010 35 H 6.826846 8.099044 8.429675 7.567235 6.189178 36 H 2.936192 4.260589 5.288914 5.300203 4.301128 37 H 1.084541 2.134580 3.395006 3.878882 3.407580 38 H 2.148936 1.084301 2.161592 3.413887 3.879252 39 H 3.878967 3.414129 2.160687 1.084406 2.149983 40 H 3.401281 3.878339 3.399936 2.143863 1.083381 41 H 8.320468 9.117378 8.740493 7.459005 6.471570 42 H 11.984689 12.985941 12.815238 11.598554 10.473531 43 H 11.112115 12.275420 12.379095 11.323531 10.056099 44 H 7.136046 8.295766 8.605797 7.819430 6.579843 45 H 5.473952 6.573325 6.865469 6.134151 4.941807 46 H 6.478304 7.469375 7.353254 6.194194 4.961356 47 H 6.793123 7.953508 8.115806 7.150896 5.836021 48 H 7.862068 8.969509 8.975957 7.861881 6.575973 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414789 1.389080 0.000000 29 C 2.837410 2.436805 1.388710 0.000000 30 C 2.452981 2.794217 2.386477 1.394586 0.000000 31 C 1.399324 2.384221 2.725507 2.400368 1.388062 32 H 5.662679 5.663243 6.485684 7.241937 7.242100 33 H 3.224963 3.770401 4.187000 4.170534 3.672522 34 H 3.211583 3.628747 5.016373 5.902926 5.658793 35 H 2.778497 4.058302 5.016654 5.077068 4.122740 36 H 7.340650 8.357657 9.644678 10.074589 9.256032 37 H 8.394740 9.206727 10.577983 11.226989 10.580748 38 H 10.112107 10.697094 12.085384 12.917542 12.448091 39 H 8.187905 8.230718 9.519401 10.654585 10.630152 40 H 5.933914 6.169439 7.512217 8.523376 8.361461 41 H 2.152291 1.081692 2.147904 3.409355 3.875758 42 H 3.920974 3.412536 2.151097 1.083778 2.167916 43 H 3.419126 3.877695 3.384623 2.167911 1.084051 44 H 2.758769 4.014885 4.956022 5.014828 4.074976 45 H 3.476222 4.509879 5.736763 6.162128 5.453282 46 H 3.341195 3.672833 4.750943 5.456233 5.238312 47 H 4.028025 4.748903 5.660118 5.982283 5.426810 48 H 2.689078 3.217632 3.951609 4.258213 3.866857 31 32 33 34 35 31 C 0.000000 32 H 6.500378 0.000000 33 H 3.159602 4.168749 0.000000 34 H 4.454143 5.059535 5.022715 0.000000 35 H 2.850890 7.155473 4.811082 3.495918 0.000000 36 H 7.895795 8.823415 8.587985 5.265155 5.222655 37 H 9.200822 8.494860 9.343056 5.684938 6.841975 38 H 11.097447 9.252022 10.977984 7.070574 8.967425 39 H 9.483353 7.483972 9.573621 5.039896 8.102873 40 H 7.166349 6.545190 7.650209 2.777007 5.648181 41 H 3.373621 5.335312 4.330724 3.192455 4.540130 42 H 3.394560 8.023186 4.935441 6.956385 6.083578 43 H 2.138596 8.024310 4.157736 6.578799 4.593277 44 H 2.825697 5.171255 2.682866 3.656037 2.567773 45 H 4.121602 4.617865 3.792500 2.567401 3.033395 46 H 4.263377 7.485661 6.330889 2.684179 3.067141 47 H 4.448905 8.650306 6.893987 3.908460 2.517404 48 H 3.084012 7.944249 5.814695 3.776039 2.478049 36 37 38 39 40 36 H 0.000000 37 H 2.313053 0.000000 38 H 4.718409 2.457887 0.000000 39 H 6.314188 4.963255 4.309889 0.000000 40 H 4.774870 4.304982 4.962625 2.472490 0.000000 41 H 8.262062 8.876653 10.164408 7.390722 5.487170 42 H 11.136024 12.309415 13.989154 11.631220 9.542211 43 H 9.764048 11.224383 13.195632 11.591013 9.279263 44 H 6.060249 7.153536 9.105817 8.328530 6.132447 45 H 4.872906 5.584179 7.395091 6.696560 4.620604 46 H 5.834963 6.910959 8.492605 6.420568 4.086972 47 H 5.380091 6.975173 8.879570 7.571500 5.185890 48 H 6.719158 8.138568 9.956455 8.128544 5.743441 41 42 43 44 45 41 H 0.000000 42 H 4.293424 0.000000 43 H 4.959353 2.527617 0.000000 44 H 4.502713 6.015177 4.550157 0.000000 45 H 4.590975 7.221097 6.101500 1.771488 0.000000 46 H 3.518742 6.408968 6.070468 4.787273 4.435700 47 H 4.920687 6.894643 6.003957 4.923266 4.844217 48 H 3.583158 5.152886 4.559289 4.434335 4.760264 46 47 48 46 H 0.000000 47 H 1.774889 0.000000 48 H 1.774465 1.770351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269977 0.0712857 0.0648038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1948067364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.006055 0.002786 -0.003630 Rot= 1.000000 -0.000090 -0.000025 0.000128 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3026 2554. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2048 59. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221379 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000107824 0.000176061 0.000111994 2 9 -0.000059383 0.000029056 -0.000017850 3 9 -0.000145327 0.000050861 0.000092360 4 8 -0.000154048 -0.000055434 0.000016952 5 7 -0.000089400 -0.000223767 -0.000040752 6 7 0.000026151 0.000094403 -0.000103929 7 7 -0.000125549 -0.000106758 0.000012589 8 7 0.000141753 0.000040624 -0.000000806 9 7 0.000101748 0.000080104 -0.000003237 10 6 0.000201056 0.000001323 0.000116279 11 6 0.000035344 0.000213141 -0.000045745 12 6 0.000027545 0.000191779 0.000074261 13 6 0.000177795 -0.000047980 0.000183767 14 6 -0.000097227 -0.000123322 -0.000007954 15 6 0.000022093 0.000004236 -0.000047212 16 6 -0.000101160 -0.000096827 -0.000097681 17 6 -0.000076781 -0.000193312 0.000076078 18 6 -0.000068707 0.000162815 -0.000018519 19 6 -0.000234535 -0.000147242 -0.000021204 20 6 -0.000045802 0.000033275 0.000047832 21 6 -0.000016850 -0.000031414 0.000118573 22 6 -0.000119239 0.000069196 0.000051179 23 6 0.000133719 0.000052500 -0.000046606 24 6 0.000000116 0.000032056 -0.000092455 25 6 0.000152834 -0.000070010 -0.000053456 26 6 0.000137602 0.000024650 0.000035670 27 6 -0.000061699 0.000003561 0.000038590 28 6 0.000223819 -0.000100038 -0.000156680 29 6 -0.000113219 0.000069267 0.000068407 30 6 -0.000009451 0.000022911 -0.000041383 31 6 0.000043901 -0.000063397 -0.000101649 32 1 -0.000013115 -0.000006456 -0.000001868 33 1 0.000013587 -0.000051849 0.000020898 34 1 -0.000077685 0.000118638 -0.000188141 35 1 0.000027020 -0.000090260 0.000013944 36 1 0.000009697 -0.000025156 -0.000023415 37 1 0.000036967 -0.000027684 0.000006103 38 1 -0.000022539 0.000014968 -0.000013139 39 1 -0.000001690 0.000002287 -0.000023989 40 1 0.000003495 -0.000014650 0.000031489 41 1 -0.000007047 -0.000001835 0.000013853 42 1 0.000007125 -0.000011761 0.000015782 43 1 0.000022315 -0.000014491 0.000013128 44 1 0.000012544 -0.000101710 0.000052011 45 1 -0.000043096 0.000038086 -0.000048026 46 1 -0.000038531 0.000036758 0.000007328 47 1 0.000053019 0.000053254 -0.000018839 48 1 0.000003014 -0.000010458 -0.000004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234535 RMS 0.000085565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000258011 RMS 0.000053601 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.22D-05 DEPred=-1.39D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 4.3947D-01 1.1837D-01 Trust test= 8.77D-01 RLast= 3.95D-02 DXMaxT set to 2.61D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00470 0.00692 0.00878 Eigenvalues --- 0.01000 0.01107 0.01177 0.01503 0.01536 Eigenvalues --- 0.01635 0.01710 0.01731 0.01738 0.01893 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02120 0.02129 0.02129 0.02156 0.02161 Eigenvalues --- 0.02162 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02297 0.02391 0.02412 Eigenvalues --- 0.02466 0.02831 0.02923 0.04337 0.04432 Eigenvalues --- 0.05049 0.05379 0.05485 0.05561 0.05759 Eigenvalues --- 0.05879 0.06852 0.07906 0.09662 0.12736 Eigenvalues --- 0.15733 0.15951 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16044 0.16543 0.17876 Eigenvalues --- 0.18287 0.19049 0.20425 0.21969 0.22174 Eigenvalues --- 0.22351 0.22764 0.22836 0.23457 0.23686 Eigenvalues --- 0.23764 0.24015 0.24527 0.24863 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25117 0.25337 Eigenvalues --- 0.26612 0.26779 0.28233 0.28692 0.29009 Eigenvalues --- 0.29650 0.31497 0.32214 0.34280 0.34347 Eigenvalues --- 0.34506 0.34650 0.34856 0.34883 0.35210 Eigenvalues --- 0.35260 0.35357 0.35388 0.35438 0.35466 Eigenvalues --- 0.35555 0.35679 0.35806 0.35824 0.35949 Eigenvalues --- 0.36910 0.37801 0.40592 0.41134 0.41861 Eigenvalues --- 0.42400 0.42667 0.43269 0.44761 0.45319 Eigenvalues --- 0.45884 0.46078 0.46226 0.46395 0.46555 Eigenvalues --- 0.47207 0.47517 0.47937 0.49260 0.50548 Eigenvalues --- 0.51479 0.52638 0.52916 0.54012 0.58351 Eigenvalues --- 0.61746 0.63672 1.25328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.82173997D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86159 0.13893 -0.00563 -0.01391 0.01902 Iteration 1 RMS(Cart)= 0.00327084 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31283 0.00003 -0.00003 0.00011 0.00008 3.31291 R2 3.26326 0.00000 -0.00008 0.00029 0.00021 3.26347 R3 2.57774 0.00005 -0.00007 0.00034 0.00026 2.57801 R4 2.55660 -0.00018 0.00017 -0.00083 -0.00066 2.55594 R5 2.67179 -0.00026 0.00016 -0.00101 -0.00085 2.67094 R6 1.84895 -0.00020 -0.00008 0.00004 -0.00004 1.84891 R7 2.57345 0.00005 -0.00002 0.00010 0.00008 2.57353 R8 2.55272 0.00007 -0.00008 0.00040 0.00032 2.55305 R9 2.74815 -0.00001 0.00021 -0.00076 -0.00055 2.74760 R10 2.50390 0.00000 0.00000 -0.00002 -0.00001 2.50389 R11 2.57688 0.00003 0.00004 -0.00011 -0.00008 2.57680 R12 2.50510 -0.00003 0.00011 -0.00046 -0.00035 2.50475 R13 2.46770 0.00005 0.00003 -0.00003 0.00000 2.46770 R14 2.61978 0.00005 0.00004 -0.00006 -0.00002 2.61976 R15 2.19999 0.00003 0.00004 -0.00013 -0.00009 2.19990 R16 2.04392 -0.00001 -0.00003 0.00008 0.00005 2.04397 R17 2.04198 -0.00004 -0.00007 0.00015 0.00009 2.04207 R18 2.95347 0.00006 0.00006 -0.00001 0.00005 2.95351 R19 2.06086 -0.00008 -0.00009 0.00014 0.00005 2.06091 R20 2.06018 -0.00005 -0.00008 0.00017 0.00009 2.06027 R21 2.97849 0.00005 0.00000 0.00022 0.00021 2.97871 R22 2.89481 0.00004 0.00002 0.00002 0.00004 2.89485 R23 2.91605 -0.00002 -0.00002 0.00001 -0.00001 2.91604 R24 2.85517 0.00003 0.00000 0.00008 0.00008 2.85525 R25 2.06481 -0.00008 -0.00007 0.00011 0.00003 2.06485 R26 2.06404 -0.00005 -0.00004 0.00004 0.00000 2.06405 R27 2.06575 -0.00008 -0.00008 0.00015 0.00007 2.06582 R28 2.06419 0.00000 -0.00006 0.00024 0.00017 2.06437 R29 2.59495 -0.00002 0.00000 -0.00002 -0.00003 2.59493 R30 2.04058 -0.00002 -0.00004 0.00009 0.00005 2.04063 R31 2.78490 0.00000 0.00000 -0.00001 -0.00001 2.78490 R32 2.70636 -0.00008 -0.00006 0.00010 0.00004 2.70639 R33 2.65824 0.00006 0.00005 -0.00008 -0.00003 2.65821 R34 2.65672 0.00012 0.00005 -0.00001 0.00005 2.65677 R35 2.62276 -0.00012 -0.00001 -0.00014 -0.00015 2.62261 R36 2.04949 -0.00004 -0.00006 0.00015 0.00009 2.04958 R37 2.65718 0.00011 0.00004 0.00003 0.00007 2.65725 R38 2.04903 -0.00001 -0.00005 0.00015 0.00010 2.04913 R39 2.65523 0.00005 0.00004 -0.00005 -0.00001 2.65521 R40 2.62497 -0.00011 -0.00001 -0.00011 -0.00013 2.62484 R41 2.04923 0.00001 -0.00004 0.00015 0.00012 2.04935 R42 2.04729 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64482 -0.00004 0.00000 -0.00007 -0.00007 2.64475 R44 2.64434 0.00007 0.00002 0.00006 0.00008 2.64442 R45 2.62498 0.00004 -0.00003 0.00018 0.00014 2.62512 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62428 0.00005 -0.00001 0.00012 0.00010 2.62438 R48 2.63539 -0.00008 -0.00002 -0.00003 -0.00006 2.63533 R49 2.04804 -0.00002 -0.00003 0.00008 0.00005 2.04809 R50 2.62306 -0.00003 0.00001 -0.00009 -0.00008 2.62298 R51 2.04856 -0.00003 -0.00004 0.00010 0.00005 2.04861 A1 1.55889 0.00007 0.00000 0.00019 0.00019 1.55908 A2 1.86231 -0.00021 -0.00008 -0.00066 -0.00074 1.86158 A3 1.90965 -0.00008 0.00008 -0.00044 -0.00036 1.90929 A4 2.11167 0.00005 -0.00005 0.00031 0.00027 2.11194 A5 2.26164 0.00003 -0.00004 0.00016 0.00012 2.26176 A6 1.78691 0.00012 -0.00009 0.00058 0.00049 1.78741 A7 1.78613 0.00011 -0.00011 0.00064 0.00052 1.78666 A8 1.96536 -0.00004 -0.00004 0.00009 0.00004 1.96540 A9 2.01142 -0.00013 0.00011 -0.00067 -0.00057 2.01085 A10 2.12164 0.00006 -0.00007 0.00036 0.00029 2.12193 A11 2.15010 0.00007 -0.00004 0.00031 0.00027 2.15038 A12 1.93066 -0.00002 0.00002 -0.00010 -0.00008 1.93057 A13 2.14619 -0.00002 -0.00002 -0.00001 -0.00003 2.14616 A14 2.20627 0.00004 0.00000 0.00012 0.00012 2.20640 A15 1.97741 -0.00009 0.00007 -0.00041 -0.00034 1.97707 A16 1.89340 0.00007 0.00007 0.00020 0.00027 1.89367 A17 1.85667 0.00004 -0.00009 0.00043 0.00034 1.85701 A18 1.92564 0.00001 0.00012 -0.00039 -0.00027 1.92537 A19 1.91181 0.00002 -0.00014 0.00040 0.00026 1.91206 A20 1.89626 -0.00004 -0.00004 -0.00020 -0.00024 1.89601 A21 1.91628 0.00004 -0.00018 0.00071 0.00053 1.91681 A22 1.92417 -0.00010 -0.00001 -0.00069 -0.00070 1.92347 A23 1.87014 -0.00003 0.00004 -0.00075 -0.00071 1.86943 A24 1.90608 0.00006 -0.00001 0.00069 0.00067 1.90675 A25 1.91819 -0.00001 0.00017 -0.00008 0.00009 1.91827 A26 1.92882 0.00003 -0.00001 0.00011 0.00010 1.92892 A27 1.95053 -0.00009 0.00005 -0.00065 -0.00060 1.94993 A28 1.93519 -0.00009 -0.00009 -0.00005 -0.00014 1.93505 A29 1.88030 0.00008 0.00004 0.00027 0.00031 1.88061 A30 1.90977 0.00014 0.00007 0.00020 0.00027 1.91004 A31 1.89796 -0.00003 -0.00001 -0.00008 -0.00010 1.89787 A32 1.88851 -0.00002 -0.00006 0.00035 0.00029 1.88879 A33 1.92635 -0.00003 0.00007 -0.00037 -0.00030 1.92604 A34 1.92416 -0.00001 -0.00007 0.00023 0.00016 1.92432 A35 1.93213 0.00002 -0.00001 0.00014 0.00013 1.93226 A36 1.89569 0.00001 -0.00001 0.00007 0.00006 1.89575 A37 1.89607 0.00000 0.00005 -0.00019 -0.00014 1.89594 A38 1.88849 -0.00001 -0.00004 0.00013 0.00009 1.88858 A39 1.98017 -0.00005 0.00002 -0.00019 -0.00017 1.98000 A40 2.13925 0.00011 -0.00002 0.00050 0.00047 2.13972 A41 2.16335 -0.00006 0.00000 -0.00023 -0.00022 2.16312 A42 1.93166 -0.00008 0.00002 -0.00035 -0.00033 1.93134 A43 2.10372 0.00005 -0.00006 0.00042 0.00036 2.10408 A44 2.24753 0.00003 0.00005 -0.00004 0.00001 2.24755 A45 1.98861 0.00009 -0.00001 0.00025 0.00025 1.98886 A46 2.08810 -0.00005 0.00004 -0.00028 -0.00024 2.08786 A47 2.20641 -0.00004 -0.00004 0.00001 -0.00002 2.20639 A48 2.11534 0.00000 -0.00006 0.00021 0.00015 2.11549 A49 2.09648 -0.00005 0.00002 -0.00023 -0.00020 2.09628 A50 2.07137 0.00005 0.00004 0.00002 0.00005 2.07142 A51 2.11050 -0.00003 -0.00002 -0.00001 -0.00002 2.11048 A52 2.09772 0.00004 0.00005 -0.00003 0.00001 2.09774 A53 2.07482 -0.00001 -0.00003 0.00004 0.00001 2.07483 A54 2.09204 -0.00003 -0.00006 0.00013 0.00007 2.09210 A55 2.09863 -0.00001 -0.00005 0.00009 0.00004 2.09868 A56 2.09248 0.00005 0.00011 -0.00022 -0.00011 2.09237 A57 2.09569 -0.00005 -0.00005 0.00002 -0.00002 2.09566 A58 2.09742 -0.00002 -0.00008 0.00023 0.00015 2.09757 A59 2.09008 0.00007 0.00012 -0.00025 -0.00013 2.08995 A60 2.09232 -0.00004 -0.00010 0.00024 0.00014 2.09246 A61 2.09238 0.00004 0.00011 -0.00025 -0.00014 2.09224 A62 2.09848 0.00000 -0.00002 0.00002 0.00000 2.09848 A63 2.11003 -0.00002 0.00002 -0.00012 -0.00011 2.10992 A64 2.08333 0.00003 0.00005 -0.00010 -0.00004 2.08329 A65 2.08980 0.00000 -0.00007 0.00022 0.00015 2.08995 A66 2.10465 -0.00008 -0.00003 -0.00017 -0.00020 2.10445 A67 2.13948 0.00011 0.00007 0.00013 0.00020 2.13968 A68 2.03898 -0.00003 -0.00004 0.00005 0.00001 2.03899 A69 2.09401 0.00002 -0.00001 0.00011 0.00010 2.09411 A70 2.09042 -0.00003 0.00004 -0.00027 -0.00023 2.09019 A71 2.09876 0.00000 -0.00003 0.00016 0.00013 2.09888 A72 2.06816 0.00002 -0.00007 0.00032 0.00025 2.06841 A73 2.07483 0.00002 0.00001 0.00000 0.00001 2.07484 A74 2.14019 -0.00004 0.00006 -0.00032 -0.00026 2.13993 A75 2.06050 0.00004 -0.00004 0.00024 0.00020 2.06070 A76 2.10173 -0.00003 0.00009 -0.00041 -0.00033 2.10140 A77 2.12096 -0.00001 -0.00005 0.00017 0.00012 2.12108 A78 2.08085 -0.00001 0.00000 -0.00006 -0.00006 2.08079 A79 2.12056 0.00001 -0.00005 0.00021 0.00016 2.12073 A80 2.08177 0.00001 0.00005 -0.00015 -0.00010 2.08167 A81 2.08078 0.00005 0.00000 0.00019 0.00018 2.08097 A82 2.05057 -0.00008 -0.00002 -0.00017 -0.00019 2.05038 A83 2.15184 0.00003 0.00002 -0.00002 0.00000 2.15184 A84 3.13987 0.00011 0.00003 0.00461 0.00465 3.14452 A85 3.14541 -0.00021 -0.00073 -0.00719 -0.00792 3.13749 D1 0.00324 -0.00011 -0.00066 -0.00322 -0.00388 -0.00063 D2 3.11478 -0.00005 -0.00045 -0.00036 -0.00081 3.11398 D3 0.00385 0.00011 0.00064 0.00333 0.00397 0.00782 D4 -3.11489 0.00004 0.00020 0.00169 0.00189 -3.11300 D5 1.26624 0.00003 0.00114 -0.00304 -0.00190 1.26434 D6 -0.83450 -0.00001 0.00127 -0.00390 -0.00263 -0.83714 D7 -2.93436 0.00003 0.00126 -0.00318 -0.00192 -2.93628 D8 0.00087 0.00000 0.00006 -0.00042 -0.00036 0.00051 D9 3.12189 0.00001 -0.00006 0.00074 0.00068 3.12257 D10 -0.00175 0.00001 -0.00001 0.00036 0.00036 -0.00139 D11 -3.13205 -0.00001 0.00027 -0.00114 -0.00087 -3.13292 D12 -3.12045 -0.00001 0.00012 -0.00093 -0.00081 -3.12126 D13 0.03243 -0.00002 0.00040 -0.00243 -0.00203 0.03040 D14 -1.54809 0.00001 0.00035 0.00010 0.00045 -1.54764 D15 2.59053 0.00001 0.00010 0.00073 0.00083 2.59136 D16 0.55336 0.00001 0.00016 0.00064 0.00080 0.55416 D17 1.56832 0.00002 0.00021 0.00151 0.00173 1.57004 D18 -0.57624 0.00003 -0.00004 0.00214 0.00210 -0.57414 D19 -2.61341 0.00002 0.00002 0.00205 0.00207 -2.61134 D20 0.00026 0.00000 -0.00010 0.00036 0.00027 0.00053 D21 3.13418 0.00000 0.00001 0.00001 0.00002 3.13420 D22 -0.00126 0.00001 0.00009 -0.00016 -0.00006 -0.00133 D23 -3.13505 0.00000 -0.00002 0.00021 0.00019 -3.13486 D24 0.00176 -0.00001 -0.00005 -0.00013 -0.00018 0.00158 D25 3.13158 0.00001 -0.00034 0.00144 0.00110 3.13268 D26 -0.00943 0.00007 0.00049 0.00218 0.00267 -0.00676 D27 -3.12049 0.00001 0.00027 -0.00074 -0.00046 -3.12096 D28 0.01265 0.00002 0.00002 0.00047 0.00049 0.01314 D29 -3.14049 -0.00001 -0.00010 -0.00093 -0.00102 -3.14152 D30 0.93193 0.00001 -0.00058 0.00336 0.00277 0.93470 D31 3.04361 -0.00005 -0.00071 0.00338 0.00266 3.04628 D32 -1.12097 0.00003 -0.00062 0.00390 0.00327 -1.11769 D33 3.05856 0.00004 -0.00035 0.00304 0.00269 3.06125 D34 -1.11294 -0.00001 -0.00048 0.00306 0.00258 -1.11036 D35 1.00567 0.00006 -0.00039 0.00358 0.00319 1.00886 D36 -1.13793 0.00001 -0.00042 0.00280 0.00239 -1.13555 D37 0.97375 -0.00005 -0.00055 0.00282 0.00228 0.97603 D38 3.09236 0.00002 -0.00046 0.00334 0.00289 3.09525 D39 -1.06187 0.00000 -0.00083 0.00273 0.00190 -1.05997 D40 1.07391 0.00006 -0.00076 0.00249 0.00173 1.07564 D41 3.13740 0.00004 -0.00087 0.00305 0.00218 3.13957 D42 3.11444 -0.00002 -0.00059 0.00185 0.00126 3.11570 D43 -1.03296 0.00003 -0.00053 0.00161 0.00108 -1.03187 D44 1.03053 0.00001 -0.00063 0.00217 0.00154 1.03206 D45 1.00229 -0.00007 -0.00079 0.00144 0.00065 1.00295 D46 3.13808 -0.00002 -0.00072 0.00120 0.00048 3.13856 D47 -1.08162 -0.00004 -0.00083 0.00176 0.00093 -1.08069 D48 -0.00793 -0.00005 -0.00126 -0.00114 -0.00240 -0.01033 D49 -3.13596 -0.00008 -0.00160 -0.00149 -0.00309 -3.13905 D50 2.07343 -0.00003 -0.00136 -0.00078 -0.00214 2.07129 D51 -1.05460 -0.00005 -0.00170 -0.00112 -0.00283 -1.05743 D52 -2.10482 0.00006 -0.00127 0.00009 -0.00118 -2.10600 D53 1.05033 0.00004 -0.00162 -0.00025 -0.00186 1.04847 D54 1.00852 -0.00003 0.00016 0.00084 0.00100 1.00952 D55 3.10280 -0.00003 0.00015 0.00083 0.00098 3.10377 D56 -1.09138 -0.00003 0.00005 0.00123 0.00128 -1.09010 D57 -1.14175 0.00004 0.00018 0.00121 0.00139 -1.14035 D58 0.95253 0.00004 0.00018 0.00120 0.00137 0.95390 D59 3.04154 0.00004 0.00008 0.00160 0.00168 3.04321 D60 3.08198 0.00000 0.00023 0.00072 0.00095 3.08293 D61 -1.10693 0.00000 0.00022 0.00071 0.00093 -1.10600 D62 0.98208 0.00000 0.00012 0.00111 0.00123 0.98331 D63 2.36434 0.00001 0.00081 -0.00531 -0.00451 2.35984 D64 -0.81048 0.00007 0.00104 -0.00215 -0.00111 -0.81159 D65 -1.75951 -0.00007 0.00086 -0.00604 -0.00517 -1.76469 D66 1.34884 0.00000 0.00110 -0.00287 -0.00177 1.34707 D67 0.30585 -0.00004 0.00085 -0.00582 -0.00497 0.30087 D68 -2.86898 0.00003 0.00109 -0.00266 -0.00157 -2.87055 D69 -0.00993 -0.00010 -0.00052 -0.00289 -0.00341 -0.01334 D70 -3.13905 -0.00007 -0.00039 -0.00137 -0.00177 -3.14082 D71 3.10642 -0.00002 -0.00003 -0.00107 -0.00111 3.10531 D72 -0.02271 0.00001 0.00009 0.00044 0.00053 -0.02217 D73 2.87813 0.00003 -0.00002 0.00171 0.00170 2.87983 D74 -0.26532 0.00002 0.00001 0.00144 0.00145 -0.26387 D75 -0.27658 -0.00001 -0.00015 0.00013 -0.00002 -0.27660 D76 2.86315 -0.00001 -0.00012 -0.00015 -0.00027 2.86288 D77 3.13006 0.00000 0.00008 -0.00033 -0.00025 3.12981 D78 -0.02953 0.00000 0.00014 -0.00048 -0.00034 -0.02987 D79 -0.00970 0.00000 0.00005 -0.00005 0.00000 -0.00971 D80 3.11390 0.00000 0.00011 -0.00020 -0.00010 3.11380 D81 -3.13311 0.00000 -0.00008 0.00035 0.00027 -3.13284 D82 0.00007 0.00000 -0.00016 0.00056 0.00040 0.00047 D83 0.00667 0.00000 -0.00005 0.00008 0.00003 0.00670 D84 3.13985 0.00000 -0.00013 0.00029 0.00016 3.14001 D85 0.00617 -0.00001 -0.00001 -0.00017 -0.00018 0.00599 D86 3.13854 0.00000 0.00001 0.00003 0.00004 3.13857 D87 -3.11766 -0.00001 -0.00007 -0.00002 -0.00009 -3.11776 D88 0.01470 0.00000 -0.00005 0.00018 0.00013 0.01483 D89 3.13875 0.00002 -0.00004 0.00070 0.00066 3.13941 D90 0.00052 0.00001 -0.00003 0.00037 0.00034 0.00086 D91 0.00635 0.00001 -0.00006 0.00050 0.00044 0.00679 D92 -3.13188 0.00000 -0.00005 0.00017 0.00012 -3.13176 D93 3.14146 -0.00001 0.00004 -0.00067 -0.00063 3.14082 D94 0.00313 -0.00001 0.00008 -0.00055 -0.00048 0.00265 D95 -0.00351 -0.00001 0.00003 -0.00034 -0.00031 -0.00382 D96 3.14135 0.00000 0.00007 -0.00023 -0.00015 3.14120 D97 -0.00016 0.00000 0.00001 0.00012 0.00013 -0.00003 D98 -3.13331 0.00001 0.00009 -0.00009 0.00000 -3.13331 D99 3.13816 0.00000 -0.00003 0.00000 -0.00003 3.13813 D100 0.00501 0.00000 0.00005 -0.00021 -0.00016 0.00485 D101 -3.12927 -0.00001 -0.00008 -0.00031 -0.00039 -3.12966 D102 0.01228 -0.00001 0.00000 -0.00082 -0.00082 0.01146 D103 -0.00048 0.00001 0.00025 0.00001 0.00026 -0.00022 D104 3.14108 0.00001 0.00033 -0.00050 -0.00017 3.14090 D105 -0.01021 0.00000 0.00007 0.00010 0.00017 -0.01004 D106 3.12988 0.00000 0.00011 0.00011 0.00022 3.13010 D107 -3.13872 -0.00002 -0.00026 -0.00023 -0.00049 -3.13921 D108 0.00137 -0.00002 -0.00022 -0.00022 -0.00044 0.00093 D109 3.14116 -0.00001 -0.00010 0.00008 -0.00003 3.14114 D110 -0.00070 0.00000 -0.00012 0.00028 0.00016 -0.00054 D111 -0.00039 0.00000 -0.00018 0.00059 0.00041 0.00002 D112 3.14094 0.00000 -0.00020 0.00079 0.00059 3.14153 D113 -3.14085 -0.00001 -0.00006 -0.00016 -0.00022 -3.14107 D114 0.00030 0.00000 0.00003 0.00001 0.00004 0.00034 D115 0.00101 -0.00001 -0.00004 -0.00036 -0.00040 0.00061 D116 -3.14102 0.00000 0.00005 -0.00019 -0.00015 -3.14117 D117 -0.00014 0.00001 0.00007 0.00015 0.00022 0.00008 D118 -3.14107 0.00001 0.00008 0.00025 0.00033 -3.14074 D119 -3.14129 0.00000 -0.00002 -0.00002 -0.00004 -3.14133 D120 0.00097 0.00000 -0.00001 0.00008 0.00007 0.00104 D121 3.13905 0.00001 0.00010 0.00015 0.00025 3.13930 D122 -0.00107 0.00001 0.00007 0.00014 0.00020 -0.00087 D123 -0.00320 0.00001 0.00009 0.00005 0.00015 -0.00305 D124 3.13987 0.00001 0.00005 0.00004 0.00010 3.13997 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.017774 0.000006 NO RMS Displacement 0.003273 0.000004 NO Predicted change in Energy=-3.503837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978915 7.975270 6.705054 2 9 0 -1.998302 10.820741 2.784696 3 9 0 2.384209 9.348672 -0.086448 4 8 0 1.103812 8.429311 4.464512 5 7 0 1.121215 11.241772 5.080619 6 7 0 2.154783 10.968717 5.924313 7 7 0 2.676327 12.711299 4.565743 8 7 0 -0.490145 7.370199 6.504201 9 7 0 3.762408 4.172626 12.008105 10 6 0 3.055707 11.874763 5.573532 11 6 0 1.455364 12.279801 4.283075 12 6 0 -0.097584 10.449450 5.108348 13 6 0 -0.043706 9.200326 4.170509 14 6 0 -1.346818 8.338102 4.378048 15 6 0 -1.369998 7.105607 3.449831 16 6 0 -1.471108 7.887784 5.814949 17 6 0 -2.191956 7.264594 8.068141 18 6 0 -0.870431 7.016457 7.789550 19 6 0 2.975543 4.653823 11.297819 20 6 0 0.118556 6.416759 8.702826 21 6 0 -0.124029 6.331700 10.085804 22 6 0 0.805517 5.753194 10.938643 23 6 0 2.012060 5.249279 10.421338 24 6 0 2.269564 5.335742 9.042766 25 6 0 1.330447 5.913629 8.198106 26 6 0 0.076539 9.648838 2.710693 27 6 0 1.191034 9.288459 1.944700 28 6 0 1.294249 9.713837 0.626309 29 6 0 0.324180 10.496949 0.014455 30 6 0 -0.792250 10.864193 0.765124 31 6 0 -0.892853 10.438677 2.082475 32 1 0 4.016416 11.938574 6.066351 33 1 0 0.789435 12.684092 3.534199 34 1 0 0.935080 7.991315 5.322976 35 1 0 -2.205960 8.970928 4.142818 36 1 0 -2.742956 7.056395 8.973205 37 1 0 -1.039361 6.735318 10.504844 38 1 0 0.608446 5.695903 12.003400 39 1 0 3.199547 4.948129 8.641572 40 1 0 1.528056 5.972130 7.134487 41 1 0 1.969710 8.679075 2.383354 42 1 0 0.441060 10.808480 -1.017008 43 1 0 -1.583281 11.473598 0.343077 44 1 0 -0.934723 11.092614 4.834628 45 1 0 -0.230474 10.125161 6.140734 46 1 0 -0.488709 6.483751 3.621954 47 1 0 -2.263440 6.505150 3.640254 48 1 0 -1.381630 7.411825 2.401276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942420 0.000000 3 F 8.762068 5.442137 0.000000 4 O 4.679193 4.261905 4.816210 0.000000 5 N 5.488159 3.896141 5.646022 2.879206 0.000000 6 N 5.993758 5.208378 6.229481 3.111935 1.361852 7 N 7.680390 5.347755 5.747650 4.562726 2.200677 8 N 2.569131 5.292967 7.457407 2.796918 4.428560 9 N 9.382318 12.745763 13.227588 9.060535 10.243963 10 C 7.273449 5.867842 6.234374 4.112293 2.094254 11 C 6.637606 4.037549 5.342939 3.870760 1.351014 12 C 4.119843 3.024887 5.861478 2.436974 1.453965 13 C 4.066956 2.892519 4.902903 1.413400 2.520485 14 C 2.865370 3.021043 5.905383 2.453851 3.875061 15 C 3.733819 3.826146 5.624116 2.983540 5.096418 16 C 1.753118 4.250012 7.198899 2.957557 4.302163 17 C 1.726954 6.371693 9.580292 5.020438 5.976649 18 C 2.557569 6.386958 8.835342 4.116998 5.399838 19 C 8.220771 11.629414 12.328536 8.028186 9.246252 20 C 4.001797 7.674660 9.538377 4.794205 6.116082 21 C 4.720293 8.773287 10.902664 6.124254 7.121187 22 C 6.097773 10.001415 11.703520 7.011773 8.033717 23 C 6.793499 10.268519 11.285260 6.813318 8.076314 24 C 6.322858 9.352183 9.972928 5.647084 7.204061 25 C 5.005015 8.029030 9.030159 4.507743 6.176699 26 C 5.300146 2.384072 3.638604 2.370320 3.040614 27 C 6.463274 3.636666 2.356450 2.663681 3.695172 28 C 7.631100 4.089592 1.352546 4.051922 4.712262 29 C 7.876130 3.629463 2.360602 4.968497 5.182282 30 C 6.957740 2.352684 3.621032 4.817590 4.735759 31 C 5.638108 1.364223 4.078170 3.701124 3.700040 32 H 8.065382 6.942308 6.872309 4.833640 3.136780 33 H 6.813794 3.435885 5.174690 4.366632 2.140510 34 H 4.150874 4.801380 5.762314 0.978403 3.264790 35 H 2.855495 2.304219 6.252922 3.369189 4.135977 36 H 2.458560 7.281652 10.659253 6.083653 6.899378 37 H 4.442720 8.786975 11.433544 6.629360 7.375529 38 H 6.792432 10.864787 12.753841 8.034409 8.885071 39 H 7.147522 9.788166 9.808562 5.827397 7.523948 40 H 4.950734 7.407085 8.017228 3.653285 5.670363 41 H 6.607671 4.526911 2.592315 2.267902 3.816097 42 H 8.908061 4.517033 2.602463 6.012217 6.150725 43 H 7.393298 2.561244 4.521149 5.785705 5.460069 44 H 4.170738 2.325367 6.186569 3.374284 2.075967 45 H 3.534745 3.856428 6.798331 2.732389 2.048835 46 H 4.234532 4.667907 5.496697 2.651647 5.230518 47 H 3.473637 4.407562 6.601104 3.964869 5.997176 48 H 4.625072 3.485399 4.911384 3.386687 5.302039 6 7 8 9 10 6 N 0.000000 7 N 2.270311 0.000000 8 N 4.503470 6.504730 0.000000 9 N 9.261956 11.378807 7.655170 0.000000 10 C 1.325002 1.363583 5.807780 10.061117 0.000000 11 C 2.213999 1.325459 5.729101 11.433496 2.095336 12 C 2.451243 3.620078 3.403571 10.094786 3.491584 13 C 3.322106 4.458893 2.999132 10.059432 4.327522 14 C 4.644598 5.945232 2.488223 10.083310 5.772295 15 C 5.785392 7.002984 3.189566 10.401347 6.844109 16 C 4.759327 6.482903 1.305853 8.918927 6.037080 17 C 6.100055 8.101455 2.313703 7.780619 7.417190 18 C 5.315203 7.443363 1.386317 6.880899 6.627853 19 C 8.332233 10.503966 6.509106 1.164136 9.214981 20 C 5.708474 7.954802 2.472553 5.407278 6.943281 21 C 6.634223 8.888889 3.747052 4.843680 7.822843 22 C 7.359736 9.619200 4.894663 3.519253 8.445199 23 C 7.277058 9.508469 5.109138 2.596291 8.275716 24 C 6.439591 8.637594 4.266066 3.517763 7.443951 25 C 5.603890 7.823923 2.881920 4.843719 6.737955 26 C 4.048275 4.424791 4.461393 11.402473 4.693190 27 C 4.425992 4.559803 5.224475 11.578248 4.830569 28 C 5.512177 5.139462 6.574672 12.897368 5.678675 29 C 6.204845 5.581234 7.249586 13.988070 6.345309 30 C 5.942488 5.466949 6.725791 13.853757 6.240898 31 C 4.932418 4.906167 5.397165 12.627469 5.462687 32 H 2.103919 2.155172 6.432018 9.781560 1.081621 33 H 3.243352 2.150624 6.220586 12.372982 3.154343 34 H 3.273256 5.087592 1.952522 8.201653 4.431818 35 H 5.116735 6.164899 3.329037 10.977607 6.177730 36 H 6.970642 8.987340 3.357024 7.736052 8.270365 37 H 7.007531 9.208236 4.087769 5.646607 8.215919 38 H 8.194451 10.431234 5.852465 3.502553 9.247194 39 H 6.687489 8.783675 4.903937 3.500252 7.577059 40 H 5.179111 7.302970 2.534756 5.655324 6.293757 41 H 4.220794 4.639070 4.974477 10.777646 4.644249 42 H 7.151536 6.307476 8.322109 14.990646 7.169976 43 H 6.736336 6.124302 7.482799 14.763247 7.002771 44 H 3.278385 3.966374 4.103839 11.018532 4.132949 45 H 2.539267 4.197404 2.790941 9.262927 3.765875 46 H 5.692436 7.049152 3.015483 9.681984 6.740516 47 H 6.682892 7.985870 3.477798 10.572249 7.801515 48 H 6.129396 7.016863 4.198866 11.368584 7.047765 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 3.426813 1.562932 0.000000 14 C 4.837173 2.559632 1.576263 0.000000 15 C 5.953927 3.943476 2.581913 1.543103 0.000000 16 C 5.495516 2.991318 2.542523 1.510933 2.493153 17 C 7.265121 4.825980 4.853202 3.934903 4.693579 18 C 6.738508 4.423978 4.306997 3.689450 4.369289 19 C 10.472494 9.019033 8.976921 8.952092 9.299779 20 C 7.463010 5.406439 5.321323 4.954048 5.503114 21 C 8.458490 6.460002 6.574662 6.172466 6.796139 22 C 9.344276 7.540740 7.642745 7.372633 7.914809 23 C 9.349676 7.727887 7.675273 7.572598 7.967822 24 C 8.457987 6.872630 6.635142 6.622082 6.903605 25 C 7.474706 5.670939 5.377008 5.257248 5.591005 26 C 3.360879 2.533781 1.531889 2.554221 3.017750 27 C 3.806047 3.607923 2.546876 3.642122 3.686346 28 C 4.470131 4.750474 3.822979 4.789930 4.676895 29 C 4.762274 5.111545 4.369137 5.147213 5.115980 30 C 4.408139 4.417937 3.863343 4.443186 4.654934 31 C 3.707627 3.128654 2.571857 3.144544 3.634100 32 H 3.139346 4.478868 5.251363 6.676680 7.695272 33 H 1.080614 2.873738 3.638082 4.915617 5.982454 34 H 4.443333 2.674863 1.935953 2.494035 3.099441 35 H 4.936964 2.750187 2.174565 1.092670 2.158352 36 H 8.179681 5.783419 5.911707 4.970658 5.691669 37 H 8.699159 6.618451 6.869599 6.340432 7.072457 38 H 10.181768 8.404548 8.605839 8.303629 8.891853 39 H 8.705865 7.322519 6.970672 7.094997 7.244972 40 H 6.922612 5.176325 4.655841 4.632568 4.822881 41 H 4.103501 3.851432 2.742165 3.885154 3.842762 42 H 5.593253 6.159466 5.452659 6.197250 6.078145 43 H 5.040527 5.095487 4.710339 5.115491 5.364397 44 H 2.725095 1.090588 2.194474 2.822344 4.243036 45 H 3.306875 1.090250 2.184489 2.747157 4.202045 46 H 6.149040 4.253130 2.806906 2.178679 1.092246 47 H 6.898501 4.733258 3.531623 2.178129 1.093183 48 H 5.940278 4.266636 2.849380 2.183307 1.092416 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.240329 1.373176 0.000000 19 C 7.764861 6.629479 5.716774 0.000000 20 C 3.609817 2.541675 1.473705 4.243148 0.000000 21 C 4.740909 3.036046 2.509739 3.727144 1.406666 22 C 5.999311 4.416895 3.784366 2.458991 2.431278 23 C 6.349251 5.222335 4.284621 1.432162 2.810987 24 C 5.560966 4.957370 3.775569 2.459407 2.431253 25 C 4.174378 3.774827 2.495398 3.728495 1.405903 26 C 3.890106 6.287522 5.798359 10.348581 6.808359 27 C 4.901808 7.282663 6.601054 10.589862 7.420859 28 C 6.156594 8.575155 7.954478 11.929443 8.802449 29 C 6.608823 9.035537 8.601920 12.980222 9.600939 30 C 5.900898 8.261377 8.009604 12.794632 9.144198 31 C 4.557718 6.898599 6.654532 11.547795 7.812030 32 H 6.825322 8.024783 7.146882 9.028803 7.254982 33 H 5.772040 7.669178 7.279097 11.381480 8.151334 34 H 2.458149 4.224028 3.208459 7.141504 3.816978 35 H 2.123496 4.280179 4.347672 9.832569 5.720213 36 H 3.504766 1.079856 2.215622 6.624003 2.944569 37 H 4.848680 2.747022 2.735031 4.591392 2.165529 38 H 6.886639 5.078317 4.656980 2.680845 3.413709 39 H 6.200514 5.896027 4.644205 2.681873 3.413669 40 H 3.795509 4.047302 2.696751 4.600704 2.155011 41 H 4.923536 7.185890 6.329111 9.832702 6.962799 42 H 7.672189 10.101081 9.677547 13.998513 10.670820 43 H 6.543091 8.818323 8.707711 13.685707 9.917322 44 H 3.394064 5.166235 5.034953 9.925777 6.159218 45 H 2.578985 3.968016 3.576616 8.173715 4.520883 46 H 2.783099 4.824867 4.218809 8.617922 5.117472 47 H 2.696065 4.493111 4.406650 9.461113 5.595655 48 H 3.447856 5.726401 5.426891 10.282996 6.553644 21 22 23 24 25 21 C 0.000000 22 C 1.387826 0.000000 23 C 2.418077 1.406157 0.000000 24 C 2.794485 2.431470 1.405079 0.000000 25 C 2.419440 2.794966 2.418413 1.389008 0.000000 26 C 8.089245 9.132722 9.086055 7.969146 6.755425 27 C 8.760673 9.671492 9.425628 8.195715 7.107321 28 C 10.145561 11.057567 10.788426 9.537070 8.472013 29 C 10.907899 11.919430 11.776681 10.579838 9.433533 30 C 10.385812 11.496768 11.516679 10.414309 9.179496 31 C 9.028378 10.162181 10.242314 9.191652 7.925911 32 H 8.045889 8.503413 8.229826 7.450365 6.932444 33 H 9.171195 10.142160 10.208033 9.302329 8.239168 34 H 5.153694 6.046626 5.888288 4.761276 3.569239 35 H 6.827814 8.099757 8.429839 7.566663 6.188588 36 H 2.936297 4.260627 5.288944 5.300079 4.301082 37 H 1.084589 2.134555 3.395063 3.878848 3.407668 38 H 2.148937 1.084355 2.161602 3.413851 3.879298 39 H 3.878948 3.414095 2.160645 1.084468 2.149974 40 H 3.401315 3.878350 3.400024 2.143910 1.083400 41 H 8.319954 9.116419 8.739249 7.457583 6.470524 42 H 11.984712 12.985621 12.814387 11.597126 10.472292 43 H 11.112572 12.275806 12.379014 11.322645 10.055076 44 H 7.134310 8.294387 8.604616 7.817765 6.577679 45 H 5.474053 6.573227 6.864893 6.132741 4.940269 46 H 6.475914 7.466102 7.349108 6.189604 4.957372 47 H 6.793547 7.953014 8.114198 7.148620 5.834375 48 H 7.861310 8.967793 8.973023 7.858163 6.572914 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414892 1.389156 0.000000 29 C 2.837309 2.436745 1.388764 0.000000 30 C 2.452982 2.794235 2.386643 1.394557 0.000000 31 C 1.399366 2.384232 2.725661 2.400265 1.388020 32 H 5.659148 5.656315 6.477168 7.234386 7.237442 33 H 3.224771 3.770691 4.187251 4.169970 3.671721 34 H 3.210685 3.627788 5.015453 5.901847 5.657837 35 H 2.778551 4.058586 5.016893 5.076784 4.122117 36 H 7.340937 8.358126 9.645294 10.074916 9.256196 37 H 8.395393 9.207023 10.578410 11.227528 10.581627 38 H 10.112517 10.696883 12.085210 12.917649 12.448775 39 H 8.186889 8.229258 9.517698 10.652900 10.628861 40 H 5.932540 6.168105 7.510754 8.521630 8.359718 41 H 2.152135 1.081714 2.148066 3.409417 3.875801 42 H 3.920893 3.412424 2.150969 1.083802 2.167983 43 H 3.419117 3.877738 3.384843 2.168005 1.084080 44 H 2.760115 4.015657 4.957751 5.017342 4.078399 45 H 3.476539 4.508598 5.736101 6.162562 5.455176 46 H 3.341807 3.674385 4.752503 5.457161 5.238500 47 H 4.027699 4.749221 5.660096 5.981359 5.425129 48 H 2.688164 3.216958 3.950962 4.257311 3.865645 31 32 33 34 35 31 C 0.000000 32 H 6.497836 0.000000 33 H 3.159032 4.169052 0.000000 34 H 4.453287 5.062420 5.024251 0.000000 35 H 2.850184 7.157156 4.809407 3.495505 0.000000 36 H 7.895877 8.830322 8.586708 5.265567 5.223642 37 H 9.201773 8.504997 9.344640 5.685745 6.843558 38 H 11.098313 9.264651 10.981571 7.071327 8.968579 39 H 9.482383 7.494356 9.578049 5.040026 8.101926 40 H 7.164752 6.552199 7.652325 2.776743 5.646747 41 H 3.373573 5.327083 4.331011 3.191371 4.540607 42 H 3.394536 8.014628 4.934852 6.955277 6.083347 43 H 2.138518 8.020516 4.156722 6.577830 4.592289 44 H 2.829087 5.171708 2.682655 3.654135 2.568307 45 H 4.123894 4.618450 3.792409 2.565258 3.037511 46 H 4.263187 7.485073 6.331317 2.682051 3.066969 47 H 4.447226 8.651279 6.892794 3.907783 2.517128 48 H 3.082592 7.941231 5.813247 3.773498 2.478566 36 37 38 39 40 36 H 0.000000 37 H 2.313276 0.000000 38 H 4.718571 2.457909 0.000000 39 H 6.314120 4.963282 4.309856 0.000000 40 H 4.774730 4.305042 4.962690 2.472603 0.000000 41 H 8.262471 8.876446 10.163544 7.389028 5.485971 42 H 11.136447 12.309970 13.989191 11.629322 9.540373 43 H 9.763997 11.225358 13.196536 11.589746 9.277383 44 H 6.057111 7.151806 9.104787 8.327047 6.129763 45 H 4.873683 5.584872 7.395469 6.694841 4.618186 46 H 5.834846 6.909463 8.489586 6.415445 4.082522 47 H 5.382765 6.976671 8.879460 7.568469 5.183553 48 H 6.720847 8.138958 9.955178 8.123932 5.739537 41 42 43 44 45 41 H 0.000000 42 H 4.293437 0.000000 43 H 4.959419 2.527879 0.000000 44 H 4.502182 6.017903 4.554098 0.000000 45 H 4.588015 7.221576 6.104195 1.771396 0.000000 46 H 3.520994 6.409970 6.070231 4.786556 4.435178 47 H 4.921921 6.893697 6.001622 4.923092 4.846631 48 H 3.582977 5.152100 4.557944 4.434990 4.761397 46 47 48 46 H 0.000000 47 H 1.774954 0.000000 48 H 1.774453 1.770512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269986 0.0712786 0.0648052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2554900144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.004751 0.000794 -0.000064 Rot= 1.000000 -0.000002 -0.000060 0.000107 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2378 842. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3121 764. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221411 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016181 -0.000148649 -0.000014674 2 9 0.000066741 0.000012845 -0.000000783 3 9 0.000054524 -0.000021088 -0.000018462 4 8 0.000054712 -0.000126756 0.000307086 5 7 0.000198573 0.000077495 0.000005565 6 7 0.000006681 -0.000073659 0.000017466 7 7 0.000057315 0.000087303 -0.000073623 8 7 0.000108749 -0.000053297 -0.000031881 9 7 -0.000060992 -0.000195699 0.000166574 10 6 -0.000047412 -0.000027441 0.000051101 11 6 -0.000054500 0.000046893 -0.000054529 12 6 -0.000103408 0.000035406 0.000022680 13 6 0.000004000 -0.000010466 -0.000023686 14 6 -0.000162536 -0.000035317 -0.000030373 15 6 0.000018809 -0.000036605 -0.000040339 16 6 -0.000041649 0.000209080 0.000028018 17 6 0.000010248 0.000115231 0.000074816 18 6 -0.000062841 -0.000048605 -0.000049475 19 6 0.000162119 0.000353688 -0.000329700 20 6 -0.000048428 -0.000007891 0.000007302 21 6 -0.000075857 0.000051196 0.000103389 22 6 -0.000075363 -0.000006079 0.000103156 23 6 -0.000153759 -0.000107260 0.000103168 24 6 0.000136715 -0.000069221 -0.000094148 25 6 0.000121505 -0.000012750 -0.000032055 26 6 -0.000038914 0.000062557 -0.000007212 27 6 0.000006031 0.000028118 -0.000002202 28 6 -0.000025015 0.000007859 0.000026653 29 6 -0.000067837 0.000035507 0.000009452 30 6 -0.000022069 0.000034916 -0.000053271 31 6 -0.000011915 -0.000045755 -0.000025482 32 1 -0.000040922 -0.000015555 -0.000016784 33 1 0.000025002 -0.000032795 0.000067973 34 1 0.000019208 0.000034673 -0.000183150 35 1 0.000044370 -0.000097681 0.000055538 36 1 0.000016041 0.000031167 -0.000036802 37 1 0.000062176 -0.000038120 -0.000011717 38 1 -0.000028864 0.000012033 -0.000049647 39 1 -0.000039461 0.000007533 -0.000016028 40 1 0.000006920 -0.000025384 0.000053790 41 1 -0.000020895 -0.000008592 -0.000024875 42 1 -0.000012995 -0.000004694 0.000026534 43 1 0.000046050 -0.000023311 0.000008169 44 1 0.000021510 -0.000072711 0.000023942 45 1 -0.000034402 0.000021839 -0.000078559 46 1 -0.000055383 0.000021872 -0.000010996 47 1 0.000067749 0.000071729 -0.000016112 48 1 -0.000014150 -0.000013559 0.000064194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353688 RMS 0.000081458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000312333 RMS 0.000048601 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.20D-07 DEPred=-3.50D-06 R= 9.14D-02 Trust test= 9.14D-02 RLast= 2.02D-02 DXMaxT set to 1.31D-01 ITU= -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00390 0.00678 0.00888 Eigenvalues --- 0.00963 0.01093 0.01143 0.01508 0.01512 Eigenvalues --- 0.01644 0.01712 0.01737 0.01882 0.02002 Eigenvalues --- 0.02021 0.02055 0.02085 0.02092 0.02118 Eigenvalues --- 0.02129 0.02129 0.02144 0.02150 0.02161 Eigenvalues --- 0.02165 0.02170 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02297 0.02383 0.02440 Eigenvalues --- 0.02502 0.02907 0.04284 0.04438 0.04521 Eigenvalues --- 0.05034 0.05405 0.05525 0.05567 0.05874 Eigenvalues --- 0.06349 0.07038 0.07886 0.09654 0.12725 Eigenvalues --- 0.15650 0.15970 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16020 0.16072 0.16508 0.17838 Eigenvalues --- 0.18364 0.19073 0.20517 0.21980 0.22077 Eigenvalues --- 0.22345 0.22681 0.22910 0.23322 0.23669 Eigenvalues --- 0.23827 0.24263 0.24563 0.24801 0.24995 Eigenvalues --- 0.24999 0.25005 0.25048 0.25117 0.25519 Eigenvalues --- 0.26611 0.26665 0.28241 0.28661 0.29016 Eigenvalues --- 0.29683 0.31776 0.32128 0.34228 0.34349 Eigenvalues --- 0.34505 0.34647 0.34796 0.34966 0.35081 Eigenvalues --- 0.35352 0.35374 0.35391 0.35449 0.35463 Eigenvalues --- 0.35604 0.35645 0.35791 0.35928 0.36214 Eigenvalues --- 0.36401 0.38100 0.40691 0.41141 0.41861 Eigenvalues --- 0.42341 0.42473 0.43530 0.44767 0.45352 Eigenvalues --- 0.45818 0.46081 0.46255 0.46400 0.46559 Eigenvalues --- 0.47242 0.47523 0.47917 0.49170 0.50636 Eigenvalues --- 0.51275 0.52637 0.53246 0.53932 0.58292 Eigenvalues --- 0.61476 0.63748 1.25576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52387943D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51444 0.46039 0.03129 -0.00194 -0.00417 Iteration 1 RMS(Cart)= 0.00161234 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31291 -0.00001 -0.00006 -0.00010 -0.00016 3.31276 R2 3.26347 -0.00004 -0.00011 0.00009 -0.00003 3.26344 R3 2.57801 -0.00005 -0.00014 0.00013 -0.00001 2.57800 R4 2.55594 0.00006 0.00035 -0.00035 0.00001 2.55595 R5 2.67094 0.00014 0.00045 -0.00044 0.00001 2.67095 R6 1.84891 -0.00018 0.00002 -0.00014 -0.00012 1.84879 R7 2.57353 -0.00004 -0.00005 -0.00001 -0.00006 2.57347 R8 2.55305 0.00002 -0.00017 0.00022 0.00005 2.55310 R9 2.74760 0.00015 0.00030 -0.00015 0.00015 2.74775 R10 2.50389 -0.00001 0.00001 0.00001 0.00001 2.50390 R11 2.57680 0.00008 0.00004 0.00000 0.00004 2.57684 R12 2.50475 0.00002 0.00018 -0.00019 -0.00001 2.50475 R13 2.46770 0.00007 0.00001 0.00011 0.00012 2.46782 R14 2.61976 0.00002 0.00001 0.00000 0.00001 2.61977 R15 2.19990 0.00014 0.00005 -0.00001 0.00004 2.19994 R16 2.04397 -0.00005 -0.00003 -0.00002 -0.00005 2.04391 R17 2.04207 -0.00007 -0.00005 -0.00003 -0.00009 2.04198 R18 2.95351 0.00002 -0.00002 0.00004 0.00002 2.95353 R19 2.06091 -0.00006 -0.00003 -0.00006 -0.00009 2.06082 R20 2.06027 -0.00008 -0.00005 -0.00003 -0.00009 2.06019 R21 2.97871 0.00007 -0.00011 0.00028 0.00017 2.97888 R22 2.89485 0.00008 -0.00002 0.00014 0.00012 2.89497 R23 2.91604 -0.00003 0.00000 -0.00005 -0.00004 2.91600 R24 2.85525 -0.00004 -0.00005 0.00000 -0.00005 2.85520 R25 2.06485 -0.00010 -0.00003 -0.00012 -0.00015 2.06470 R26 2.06405 -0.00006 0.00000 -0.00007 -0.00008 2.06397 R27 2.06582 -0.00010 -0.00004 -0.00009 -0.00013 2.06569 R28 2.06437 -0.00007 -0.00009 0.00003 -0.00006 2.06430 R29 2.59493 0.00000 0.00001 -0.00001 0.00000 2.59493 R30 2.04063 -0.00005 -0.00003 -0.00002 -0.00005 2.04058 R31 2.78490 0.00002 0.00000 0.00003 0.00003 2.78493 R32 2.70639 -0.00010 -0.00002 -0.00008 -0.00010 2.70629 R33 2.65821 0.00006 0.00002 0.00005 0.00006 2.65828 R34 2.65677 0.00013 -0.00002 0.00016 0.00014 2.65691 R35 2.62261 -0.00005 0.00007 -0.00015 -0.00007 2.62254 R36 2.04958 -0.00007 -0.00005 -0.00003 -0.00008 2.04949 R37 2.65725 0.00009 -0.00003 0.00014 0.00010 2.65736 R38 2.04913 -0.00004 -0.00006 0.00001 -0.00004 2.04909 R39 2.65521 0.00005 0.00001 0.00004 0.00005 2.65527 R40 2.62484 -0.00006 0.00006 -0.00014 -0.00008 2.62477 R41 2.04935 -0.00003 -0.00006 0.00004 -0.00002 2.04932 R42 2.04733 -0.00005 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64475 0.00000 0.00003 -0.00006 -0.00003 2.64472 R44 2.64442 -0.00001 -0.00003 0.00006 0.00003 2.64445 R45 2.62512 0.00000 -0.00008 0.00009 0.00002 2.62514 R46 2.04414 -0.00002 -0.00002 0.00000 -0.00002 2.04413 R47 2.62438 0.00003 -0.00006 0.00008 0.00003 2.62441 R48 2.63533 -0.00007 0.00003 -0.00009 -0.00007 2.63526 R49 2.04809 -0.00003 -0.00003 -0.00001 -0.00004 2.04805 R50 2.62298 0.00001 0.00004 -0.00006 -0.00002 2.62296 R51 2.04861 -0.00005 -0.00003 -0.00003 -0.00006 2.04856 A1 1.55908 0.00000 -0.00010 0.00016 0.00006 1.55915 A2 1.86158 0.00002 0.00037 -0.00053 -0.00016 1.86142 A3 1.90929 0.00005 0.00020 -0.00015 0.00005 1.90934 A4 2.11194 -0.00005 -0.00013 0.00027 0.00014 2.11208 A5 2.26176 0.00000 -0.00008 -0.00010 -0.00018 2.26159 A6 1.78741 -0.00005 -0.00028 0.00021 -0.00007 1.78733 A7 1.78666 -0.00007 -0.00029 0.00022 -0.00007 1.78659 A8 1.96540 -0.00006 -0.00003 -0.00007 -0.00010 1.96530 A9 2.01085 0.00007 0.00032 -0.00024 0.00009 2.01094 A10 2.12193 -0.00004 -0.00017 0.00007 -0.00009 2.12183 A11 2.15038 -0.00002 -0.00015 0.00016 0.00001 2.15038 A12 1.93057 0.00000 0.00005 -0.00005 0.00000 1.93058 A13 2.14616 -0.00003 0.00002 -0.00006 -0.00004 2.14612 A14 2.20640 0.00002 -0.00007 0.00012 0.00004 2.20644 A15 1.97707 0.00004 0.00020 -0.00005 0.00015 1.97722 A16 1.89367 0.00002 -0.00013 0.00027 0.00013 1.89380 A17 1.85701 0.00000 -0.00019 0.00032 0.00013 1.85714 A18 1.92537 -0.00002 0.00016 -0.00017 -0.00001 1.92536 A19 1.91206 -0.00003 -0.00017 -0.00006 -0.00023 1.91184 A20 1.89601 -0.00001 0.00012 -0.00031 -0.00019 1.89582 A21 1.91681 0.00000 -0.00030 0.00022 -0.00008 1.91672 A22 1.92347 -0.00006 0.00034 -0.00063 -0.00029 1.92319 A23 1.86943 0.00006 0.00035 -0.00020 0.00015 1.86958 A24 1.90675 0.00002 -0.00034 0.00042 0.00008 1.90683 A25 1.91827 -0.00005 0.00000 0.00007 0.00008 1.91835 A26 1.92892 0.00003 -0.00005 0.00011 0.00006 1.92898 A27 1.94993 -0.00001 0.00031 -0.00043 -0.00012 1.94981 A28 1.93505 -0.00010 0.00004 -0.00040 -0.00036 1.93468 A29 1.88061 0.00006 -0.00014 0.00048 0.00033 1.88094 A30 1.91004 0.00009 -0.00013 0.00032 0.00019 1.91022 A31 1.89787 -0.00003 0.00005 -0.00008 -0.00003 1.89784 A32 1.88879 -0.00002 -0.00014 0.00015 0.00001 1.88880 A33 1.92604 0.00002 0.00016 -0.00010 0.00006 1.92610 A34 1.92432 -0.00003 -0.00009 0.00000 -0.00009 1.92424 A35 1.93226 -0.00001 -0.00007 0.00009 0.00002 1.93229 A36 1.89575 0.00000 -0.00003 0.00003 0.00000 1.89575 A37 1.89594 0.00000 0.00007 -0.00004 0.00003 1.89597 A38 1.88858 0.00000 -0.00005 0.00002 -0.00003 1.88855 A39 1.98000 0.00002 0.00009 -0.00007 0.00003 1.98003 A40 2.13972 0.00002 -0.00022 0.00056 0.00034 2.14006 A41 2.16312 -0.00004 0.00009 -0.00046 -0.00037 2.16275 A42 1.93134 0.00001 0.00017 -0.00024 -0.00007 1.93127 A43 2.10408 -0.00002 -0.00019 0.00018 -0.00001 2.10407 A44 2.24755 0.00001 0.00000 0.00008 0.00008 2.24762 A45 1.98886 0.00003 -0.00013 0.00021 0.00009 1.98895 A46 2.08786 0.00002 0.00013 -0.00013 0.00000 2.08785 A47 2.20639 -0.00004 0.00001 -0.00009 -0.00008 2.20630 A48 2.11549 -0.00004 -0.00008 0.00001 -0.00007 2.11542 A49 2.09628 0.00001 0.00010 -0.00012 -0.00002 2.09626 A50 2.07142 0.00003 -0.00002 0.00011 0.00008 2.07150 A51 2.11048 -0.00002 0.00001 -0.00007 -0.00006 2.11042 A52 2.09774 0.00003 0.00000 0.00009 0.00009 2.09782 A53 2.07483 -0.00001 -0.00001 -0.00002 -0.00003 2.07480 A54 2.09210 -0.00004 -0.00004 -0.00003 -0.00007 2.09203 A55 2.09868 -0.00002 -0.00003 -0.00005 -0.00008 2.09860 A56 2.09237 0.00006 0.00007 0.00008 0.00015 2.09252 A57 2.09566 0.00002 0.00001 0.00001 0.00002 2.09568 A58 2.09757 -0.00011 -0.00008 -0.00011 -0.00019 2.09738 A59 2.08995 0.00009 0.00008 0.00010 0.00017 2.09012 A60 2.09246 -0.00007 -0.00008 -0.00005 -0.00013 2.09233 A61 2.09224 0.00006 0.00008 0.00006 0.00014 2.09238 A62 2.09848 0.00001 0.00000 -0.00001 -0.00001 2.09847 A63 2.10992 0.00001 0.00005 -0.00005 0.00000 2.10992 A64 2.08329 0.00002 0.00003 0.00004 0.00007 2.08335 A65 2.08995 -0.00003 -0.00008 0.00001 -0.00007 2.08988 A66 2.10445 0.00006 0.00008 -0.00008 0.00000 2.10446 A67 2.13968 -0.00002 -0.00008 0.00014 0.00006 2.13974 A68 2.03899 -0.00004 -0.00001 -0.00006 -0.00007 2.03893 A69 2.09411 0.00001 -0.00005 0.00007 0.00002 2.09413 A70 2.09019 0.00001 0.00012 -0.00014 -0.00002 2.09017 A71 2.09888 -0.00001 -0.00007 0.00007 0.00000 2.09888 A72 2.06841 -0.00002 -0.00013 0.00011 -0.00002 2.06839 A73 2.07484 0.00002 0.00000 0.00003 0.00003 2.07487 A74 2.13993 0.00000 0.00014 -0.00015 -0.00001 2.13992 A75 2.06070 0.00000 -0.00011 0.00013 0.00002 2.06073 A76 2.10140 0.00001 0.00018 -0.00017 0.00000 2.10141 A77 2.12108 -0.00001 -0.00007 0.00004 -0.00003 2.12105 A78 2.08079 -0.00002 0.00003 -0.00007 -0.00004 2.08075 A79 2.12073 -0.00001 -0.00009 0.00007 -0.00002 2.12071 A80 2.08167 0.00002 0.00006 0.00000 0.00006 2.08173 A81 2.08097 -0.00004 -0.00008 0.00006 -0.00002 2.08094 A82 2.05038 0.00000 0.00009 -0.00014 -0.00005 2.05032 A83 2.15184 0.00005 0.00000 0.00008 0.00008 2.15192 A84 3.14452 -0.00029 -0.00222 -0.00425 -0.00648 3.13804 A85 3.13749 0.00031 0.00368 0.00201 0.00569 3.14318 D1 -0.00063 0.00007 0.00172 -0.00120 0.00052 -0.00011 D2 3.11398 0.00005 0.00030 0.00026 0.00056 3.11454 D3 0.00782 -0.00008 -0.00177 0.00120 -0.00057 0.00724 D4 -3.11300 -0.00003 -0.00086 0.00069 -0.00018 -3.11318 D5 1.26434 0.00003 0.00117 0.00071 0.00188 1.26622 D6 -0.83714 0.00005 0.00156 0.00045 0.00201 -0.83513 D7 -2.93628 0.00001 0.00121 0.00080 0.00201 -2.93427 D8 0.00051 0.00001 0.00019 -0.00020 -0.00001 0.00050 D9 3.12257 0.00001 -0.00030 0.00113 0.00082 3.12339 D10 -0.00139 0.00000 -0.00017 0.00032 0.00015 -0.00124 D11 -3.13292 0.00001 0.00047 -0.00041 0.00006 -3.13286 D12 -3.12126 -0.00001 0.00038 -0.00116 -0.00078 -3.12204 D13 0.03040 0.00000 0.00102 -0.00189 -0.00087 0.02953 D14 -1.54764 0.00002 -0.00010 0.00173 0.00163 -1.54601 D15 2.59136 0.00001 -0.00034 0.00178 0.00144 2.59280 D16 0.55416 0.00001 -0.00032 0.00184 0.00153 0.55568 D17 1.57004 0.00003 -0.00070 0.00336 0.00265 1.57270 D18 -0.57414 0.00002 -0.00094 0.00341 0.00246 -0.57168 D19 -2.61134 0.00002 -0.00092 0.00347 0.00255 -2.60879 D20 0.00053 -0.00001 -0.00015 0.00002 -0.00014 0.00039 D21 3.13420 0.00000 0.00000 0.00009 0.00009 3.13429 D22 -0.00133 0.00001 0.00006 0.00017 0.00022 -0.00111 D23 -3.13486 0.00000 -0.00010 0.00010 0.00000 -3.13486 D24 0.00158 -0.00001 0.00007 -0.00029 -0.00022 0.00136 D25 3.13268 -0.00002 -0.00060 0.00047 -0.00013 3.13255 D26 -0.00676 -0.00005 -0.00117 0.00085 -0.00032 -0.00708 D27 -3.12096 -0.00002 0.00028 -0.00065 -0.00037 -3.12133 D28 0.01314 -0.00001 -0.00025 0.00011 -0.00014 0.01300 D29 -3.14152 0.00001 0.00046 -0.00039 0.00007 -3.14145 D30 0.93470 0.00002 -0.00155 0.00172 0.00017 0.93487 D31 3.04628 -0.00004 -0.00153 0.00135 -0.00018 3.04609 D32 -1.11769 -0.00003 -0.00181 0.00179 -0.00001 -1.11770 D33 3.06125 0.00006 -0.00147 0.00191 0.00045 3.06170 D34 -1.11036 0.00000 -0.00145 0.00154 0.00009 -1.11026 D35 1.00886 0.00001 -0.00172 0.00198 0.00026 1.00913 D36 -1.13555 0.00001 -0.00133 0.00139 0.00006 -1.13548 D37 0.97603 -0.00004 -0.00131 0.00102 -0.00029 0.97574 D38 3.09525 -0.00003 -0.00158 0.00146 -0.00012 3.09513 D39 -1.05997 -0.00004 -0.00112 0.00141 0.00029 -1.05968 D40 1.07564 0.00000 -0.00105 0.00123 0.00018 1.07582 D41 3.13957 -0.00004 -0.00128 0.00147 0.00019 3.13976 D42 3.11570 -0.00002 -0.00075 0.00127 0.00052 3.11622 D43 -1.03187 0.00002 -0.00067 0.00108 0.00041 -1.03146 D44 1.03206 -0.00001 -0.00090 0.00132 0.00042 1.03248 D45 1.00295 0.00002 -0.00050 0.00084 0.00034 1.00328 D46 3.13856 0.00006 -0.00043 0.00066 0.00023 3.13879 D47 -1.08069 0.00002 -0.00066 0.00089 0.00023 -1.08046 D48 -0.01033 0.00001 0.00108 -0.00017 0.00091 -0.00942 D49 -3.13905 0.00001 0.00138 -0.00077 0.00061 -3.13844 D50 2.07129 0.00002 0.00093 0.00001 0.00094 2.07223 D51 -1.05743 0.00002 0.00122 -0.00058 0.00064 -1.05678 D52 -2.10600 0.00002 0.00048 0.00065 0.00113 -2.10487 D53 1.04847 0.00002 0.00078 0.00006 0.00083 1.04930 D54 1.00952 -0.00003 -0.00050 0.00092 0.00042 1.00994 D55 3.10377 -0.00003 -0.00049 0.00090 0.00041 3.10418 D56 -1.09010 -0.00005 -0.00065 0.00099 0.00033 -1.08977 D57 -1.14035 0.00003 -0.00066 0.00151 0.00084 -1.13951 D58 0.95390 0.00004 -0.00066 0.00148 0.00083 0.95473 D59 3.04321 0.00002 -0.00082 0.00157 0.00075 3.04396 D60 3.08293 0.00002 -0.00045 0.00120 0.00074 3.08367 D61 -1.10600 0.00002 -0.00044 0.00117 0.00073 -1.10527 D62 0.98331 0.00001 -0.00061 0.00126 0.00065 0.98396 D63 2.35984 0.00003 0.00225 -0.00276 -0.00051 2.35933 D64 -0.81159 0.00001 0.00069 -0.00114 -0.00046 -0.81205 D65 -1.76469 0.00002 0.00258 -0.00336 -0.00078 -1.76547 D66 1.34707 -0.00001 0.00101 -0.00174 -0.00073 1.34634 D67 0.30087 0.00002 0.00249 -0.00320 -0.00071 0.30017 D68 -2.87055 -0.00001 0.00092 -0.00158 -0.00066 -2.87121 D69 -0.01334 0.00007 0.00154 -0.00101 0.00053 -0.01281 D70 -3.14082 0.00004 0.00077 -0.00047 0.00030 -3.14051 D71 3.10531 0.00001 0.00053 -0.00044 0.00009 3.10540 D72 -0.02217 -0.00001 -0.00024 0.00010 -0.00014 -0.02231 D73 2.87983 -0.00001 -0.00083 0.00099 0.00016 2.87998 D74 -0.26387 -0.00001 -0.00071 0.00088 0.00017 -0.26370 D75 -0.27660 0.00002 -0.00003 0.00042 0.00040 -0.27621 D76 2.86288 0.00002 0.00010 0.00031 0.00041 2.86330 D77 3.12981 0.00000 0.00013 -0.00010 0.00003 3.12984 D78 -0.02987 0.00001 0.00019 -0.00006 0.00013 -0.02974 D79 -0.00971 0.00000 0.00001 0.00000 0.00001 -0.00970 D80 3.11380 0.00000 0.00006 0.00005 0.00011 3.11391 D81 -3.13284 0.00000 -0.00014 0.00010 -0.00004 -3.13288 D82 0.00047 -0.00001 -0.00022 0.00007 -0.00015 0.00033 D83 0.00670 0.00000 -0.00002 0.00000 -0.00003 0.00667 D84 3.14001 -0.00001 -0.00009 -0.00003 -0.00013 3.13989 D85 0.00599 0.00001 0.00009 0.00001 0.00010 0.00608 D86 3.13857 0.00000 -0.00002 0.00004 0.00002 3.13860 D87 -3.11776 0.00000 0.00003 -0.00004 0.00000 -3.11776 D88 0.01483 0.00000 -0.00007 0.00000 -0.00007 0.01476 D89 3.13941 -0.00002 -0.00033 0.00011 -0.00022 3.13919 D90 0.00086 -0.00001 -0.00017 -0.00002 -0.00019 0.00068 D91 0.00679 -0.00001 -0.00022 0.00007 -0.00015 0.00664 D92 -3.13176 -0.00001 -0.00006 -0.00005 -0.00011 -3.13187 D93 3.14082 0.00002 0.00032 -0.00011 0.00021 3.14103 D94 0.00265 0.00001 0.00024 -0.00005 0.00019 0.00284 D95 -0.00382 0.00001 0.00016 0.00001 0.00017 -0.00365 D96 3.14120 0.00001 0.00008 0.00007 0.00015 3.14135 D97 -0.00003 -0.00001 -0.00006 0.00000 -0.00006 -0.00009 D98 -3.13331 0.00000 0.00001 0.00003 0.00004 -3.13327 D99 3.13813 0.00000 0.00001 -0.00006 -0.00004 3.13808 D100 0.00485 0.00000 0.00008 -0.00003 0.00006 0.00490 D101 -3.12966 0.00000 0.00018 -0.00035 -0.00016 -3.12982 D102 0.01146 0.00001 0.00041 -0.00042 -0.00001 0.01145 D103 -0.00022 0.00000 -0.00010 0.00021 0.00012 -0.00010 D104 3.14090 0.00001 0.00012 0.00014 0.00027 3.14117 D105 -0.01004 0.00002 -0.00006 0.00067 0.00061 -0.00943 D106 3.13010 0.00000 -0.00009 0.00020 0.00011 3.13021 D107 -3.13921 0.00003 0.00023 0.00009 0.00032 -3.13889 D108 0.00093 0.00000 0.00019 -0.00037 -0.00017 0.00075 D109 3.14114 0.00000 0.00000 -0.00003 -0.00002 3.14111 D110 -0.00054 0.00000 -0.00009 0.00009 0.00000 -0.00054 D111 0.00002 -0.00001 -0.00022 0.00004 -0.00018 -0.00016 D112 3.14153 -0.00001 -0.00032 0.00016 -0.00016 3.14137 D113 -3.14107 0.00000 0.00010 -0.00014 -0.00004 -3.14111 D114 0.00034 0.00000 -0.00002 0.00002 0.00000 0.00034 D115 0.00061 0.00000 0.00020 -0.00026 -0.00006 0.00055 D116 -3.14117 0.00000 0.00008 -0.00010 -0.00002 -3.14119 D117 0.00008 0.00000 -0.00010 0.00011 0.00001 0.00009 D118 -3.14074 -0.00001 -0.00016 0.00009 -0.00007 -3.14081 D119 -3.14133 0.00000 0.00002 -0.00005 -0.00003 -3.14136 D120 0.00104 -0.00001 -0.00004 -0.00007 -0.00011 0.00093 D121 3.13930 -0.00002 -0.00013 -0.00025 -0.00038 3.13892 D122 -0.00087 0.00000 -0.00009 0.00021 0.00011 -0.00076 D123 -0.00305 -0.00002 -0.00007 -0.00023 -0.00030 -0.00335 D124 3.13997 0.00001 -0.00004 0.00023 0.00019 3.14016 Item Value Threshold Converged? Maximum Force 0.000312 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.009334 0.000006 NO RMS Displacement 0.001613 0.000004 NO Predicted change in Energy=-2.523017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978830 7.975525 6.705227 2 9 0 -1.997088 10.822691 2.784831 3 9 0 2.383624 9.346568 -0.086862 4 8 0 1.103199 8.428650 4.464639 5 7 0 1.120883 11.241211 5.081277 6 7 0 2.155014 10.966880 5.923814 7 7 0 2.674897 12.712712 4.568642 8 7 0 -0.490260 7.369954 6.503443 9 7 0 3.757469 4.170927 12.011820 10 6 0 3.055192 11.874248 5.574510 11 6 0 1.453975 12.281215 4.285818 12 6 0 -0.097999 10.448851 5.108430 13 6 0 -0.044077 9.199917 4.170325 14 6 0 -1.347249 8.337532 4.377522 15 6 0 -1.369755 7.104937 3.449458 16 6 0 -1.471500 7.887604 5.814519 17 6 0 -2.191278 7.265797 8.068447 18 6 0 -0.870042 7.016926 7.789145 19 6 0 2.977058 4.655248 11.296521 20 6 0 0.119211 6.417343 8.702235 21 6 0 -0.122903 6.332872 10.085365 22 6 0 0.806859 5.754525 10.938015 23 6 0 2.013168 5.250310 10.420309 24 6 0 2.270210 5.336056 9.041577 25 6 0 1.330850 5.913776 8.197142 26 6 0 0.076522 9.648640 2.710536 27 6 0 1.190579 9.287299 1.944385 28 6 0 1.294054 9.712685 0.626008 29 6 0 0.324635 10.496757 0.014320 30 6 0 -0.791390 10.864917 0.765078 31 6 0 -0.892243 10.439323 2.082375 32 1 0 4.016117 11.937440 6.066923 33 1 0 0.787366 12.686735 3.538278 34 1 0 0.933220 7.989249 5.322067 35 1 0 -2.206539 8.969927 4.142037 36 1 0 -2.741859 7.058316 8.973898 37 1 0 -1.037985 6.736705 10.504629 38 1 0 0.610127 5.697683 12.002835 39 1 0 3.199913 4.948094 8.640105 40 1 0 1.528018 5.971719 7.133445 41 1 0 1.968656 8.677040 2.382864 42 1 0 0.441694 10.808279 -1.017104 43 1 0 -1.581829 11.475126 0.343161 44 1 0 -0.935130 11.092001 4.834856 45 1 0 -0.231255 10.124136 6.140587 46 1 0 -0.488691 6.483036 3.622312 47 1 0 -2.263346 6.504644 3.639311 48 1 0 -1.380627 7.410986 2.400880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.943650 0.000000 3 F 8.761743 5.442076 0.000000 4 O 4.678516 4.262037 4.816453 0.000000 5 N 5.487219 3.894941 5.647464 2.879420 0.000000 6 N 5.992926 5.207106 6.229438 3.110968 1.361820 7 N 7.679229 5.346177 5.752346 4.564454 2.200697 8 N 2.569127 5.293392 7.456429 2.795831 4.427751 9 N 9.381504 12.747478 13.230752 9.062742 10.245630 10 C 7.272412 5.866311 6.236289 4.112692 2.094174 11 C 6.636435 4.036099 5.347591 3.872632 1.351041 12 C 4.119015 3.024137 5.862127 2.436915 1.454045 13 C 4.066649 2.892619 4.902946 1.413405 2.520684 14 C 2.865540 3.022411 5.904937 2.453688 3.875345 15 C 3.734579 3.828442 5.623018 2.983003 5.096556 16 C 1.753036 4.250881 7.198392 2.957023 4.301719 17 C 1.726940 6.372269 9.579583 5.019287 5.974740 18 C 2.557495 6.387272 8.834311 4.115700 5.398233 19 C 8.220512 11.628773 12.326478 8.026489 9.243893 20 C 4.001728 7.674730 9.537093 4.792787 6.114278 21 C 4.720165 8.773189 10.901342 6.122759 7.118968 22 C 6.097604 10.001142 11.702003 7.010233 8.031421 23 C 6.793281 10.268111 11.283492 6.811747 8.074177 24 C 6.322795 9.351997 9.971232 5.645743 7.202485 25 C 5.004994 8.029055 9.028683 4.506440 6.175296 26 C 5.300193 2.384066 3.638599 2.370510 3.040951 27 C 6.462997 3.636618 2.356445 2.663943 3.696312 28 C 7.631000 4.089528 1.352549 4.052192 4.713364 29 C 7.876403 3.629374 2.360637 4.968758 5.182883 30 C 6.958366 2.352635 3.621036 4.817844 4.735817 31 C 5.638697 1.364220 4.078114 3.701321 3.699880 32 H 8.064334 6.940708 6.873625 4.833634 3.136656 33 H 6.812436 3.434461 5.181351 4.369117 2.140471 34 H 4.149392 4.801318 5.762161 0.978340 3.266260 35 H 2.855734 2.306211 6.252602 3.369186 4.136743 36 H 2.458515 7.282153 10.658520 6.082409 6.897093 37 H 4.442635 8.786947 11.432343 6.627883 7.373198 38 H 6.792189 10.864386 12.752272 8.032790 8.882542 39 H 7.147444 9.787948 9.806775 5.826233 7.522696 40 H 4.950787 7.407344 8.015890 3.652329 5.669630 41 H 6.607009 4.526867 2.592299 2.268149 3.817738 42 H 8.908360 4.516921 2.602507 6.012464 6.151340 43 H 7.394234 2.561223 4.521117 5.785928 5.459772 44 H 4.169822 2.324410 6.187404 3.374209 2.076097 45 H 3.533343 3.855806 6.798773 2.732077 2.048969 46 H 4.234700 4.670036 5.496179 2.651234 5.230635 47 H 3.474946 4.409825 6.599639 3.964415 5.997278 48 H 4.626052 3.488147 4.909677 3.385872 5.302142 6 7 8 9 10 6 N 0.000000 7 N 2.270396 0.000000 8 N 4.502369 6.504363 0.000000 9 N 9.263728 11.381342 7.656316 0.000000 10 C 1.325009 1.363604 5.807048 10.063463 0.000000 11 C 2.214037 1.325454 5.728735 11.435644 2.095291 12 C 2.451382 3.620137 3.402872 10.096225 3.491647 13 C 3.321578 4.459956 2.998547 10.061387 4.327730 14 C 4.644387 5.946123 2.488008 10.084703 5.772575 15 C 5.784552 7.004208 3.189133 10.402445 6.844145 16 C 4.758729 6.482784 1.305914 8.919773 6.036711 17 C 6.098173 8.099208 2.313774 7.779202 7.415051 18 C 5.313432 7.441788 1.386323 6.880737 6.626133 19 C 8.329372 10.501351 6.508880 1.164156 9.212029 20 C 5.706348 7.952974 2.472570 5.407093 6.941215 21 C 6.631851 8.886185 3.747086 4.841748 7.820163 22 C 7.357199 9.616384 4.894645 3.516666 8.442345 23 C 7.274459 9.506173 5.108999 2.596259 8.273097 24 C 6.437383 8.636317 4.266035 3.520200 7.442090 25 C 5.601886 7.822915 2.881928 4.845386 6.736377 26 C 4.047597 4.426358 4.460919 11.404761 4.693415 27 C 4.425719 4.563264 5.223643 11.580994 4.831862 28 C 5.511897 5.143078 6.573919 12.900240 5.679932 29 C 6.204307 5.583551 7.249115 13.990727 6.345796 30 C 5.941739 5.467778 6.725644 13.856075 6.240639 31 C 4.931607 4.906558 5.397079 12.629587 5.462257 32 H 2.103847 2.155171 6.431168 9.784039 1.081592 33 H 3.243323 2.150604 6.220345 12.375031 3.154268 34 H 3.274319 5.090402 1.950761 8.204191 4.433927 35 H 5.117196 6.165942 3.328930 10.978765 6.178419 36 H 6.968447 8.984416 3.357077 7.733515 8.267699 37 H 7.005247 9.205112 4.087847 5.643689 8.213070 38 H 8.191802 10.427902 5.852406 3.498117 9.244007 39 H 6.685495 8.783037 4.903886 3.504757 7.575647 40 H 5.177641 7.303050 2.534839 5.657901 6.293043 41 H 4.220951 4.643603 4.973320 10.780616 4.646429 42 H 7.151012 6.309883 8.321614 14.993387 7.170498 43 H 6.735428 6.124216 7.482850 14.765399 7.002019 44 H 3.278792 3.966090 4.103137 11.019554 4.132997 45 H 2.539978 4.197315 2.790031 9.264016 3.766174 46 H 5.691305 7.050723 3.014555 9.682952 6.740575 47 H 6.682246 7.986865 3.477908 10.573331 7.801569 48 H 6.128312 7.018174 4.198269 11.369616 7.047632 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 3.428104 1.562940 0.000000 14 C 4.838171 2.559788 1.576355 0.000000 15 C 5.955402 3.943515 2.581863 1.543081 0.000000 16 C 5.495376 2.990828 2.542258 1.510905 2.493277 17 C 7.262959 4.824453 4.852489 3.934963 4.694234 18 C 6.736994 4.422713 4.306219 3.689296 4.369250 19 C 10.470201 9.017443 8.975742 8.951614 9.299041 20 C 7.461322 5.405152 5.320487 4.953864 5.502859 21 C 8.456009 6.458467 6.573725 6.172290 6.796027 22 C 9.341743 7.539199 7.641756 7.372393 7.914527 23 C 9.347636 7.726442 7.674239 7.572227 7.967218 24 C 8.456874 6.871588 6.634337 6.621803 6.902903 25 C 7.473814 5.669979 5.376281 5.257025 5.590405 26 C 3.362936 2.533907 1.531953 2.554402 3.017971 27 C 3.809885 3.608436 2.546924 3.641810 3.685547 28 C 4.474051 4.750984 3.823050 4.789716 4.676334 29 C 4.765018 5.111836 4.369224 5.147327 5.116207 30 C 4.409442 4.417987 3.863472 4.443693 4.655949 31 C 3.708432 3.128565 2.571974 3.145195 3.635253 32 H 3.139282 4.478902 5.251313 6.676759 7.694923 33 H 1.080569 2.873564 3.639874 4.916957 5.984775 34 H 4.445893 2.675573 1.935803 2.492790 3.097154 35 H 4.938083 2.750831 2.174842 1.092591 2.158254 36 H 8.176906 5.781658 5.910905 4.970715 5.692475 37 H 8.696267 6.616840 6.868673 6.340326 7.072560 38 H 10.178769 8.402849 8.604757 8.303345 8.891600 39 H 8.705330 7.321699 6.969964 7.094687 7.244076 40 H 6.922731 5.175841 4.655408 4.632423 4.822140 41 H 4.108067 3.852153 2.742173 3.884475 3.841109 42 H 5.596002 6.159758 5.452727 6.197330 6.078344 43 H 5.040876 5.095368 4.710461 5.116208 5.365875 44 H 2.724610 1.090538 2.194438 2.822427 4.243219 45 H 3.306532 1.090204 2.184295 2.746961 4.201657 46 H 6.150860 4.253102 2.807035 2.178674 1.092205 47 H 6.899654 4.733265 3.531519 2.177996 1.093115 48 H 5.941977 4.266682 2.849136 2.183280 1.092383 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240309 1.373176 0.000000 19 C 7.764673 6.629262 5.716589 0.000000 20 C 3.609838 2.541637 1.473721 4.242946 0.000000 21 C 4.740890 3.035866 2.509736 3.727074 1.406700 22 C 5.999264 4.416694 3.784314 2.459004 2.431235 23 C 6.349137 5.222145 4.284490 1.432107 2.810839 24 C 5.560998 4.957393 3.775591 2.459250 2.431282 25 C 4.174453 3.774905 2.495461 3.728276 1.405976 26 C 3.890029 6.287135 5.797773 10.347280 6.807610 27 C 4.901403 7.282003 6.600149 10.588195 7.419772 28 C 6.156286 8.574655 7.953676 11.927700 8.801419 29 C 6.608788 9.035368 8.601417 12.978699 9.600191 30 C 5.901169 8.261511 8.009416 12.793455 9.143772 31 C 4.558037 6.898682 6.654361 11.546753 7.811652 32 H 6.824869 8.022599 7.145072 9.025445 7.252739 33 H 5.771950 7.666897 7.277609 11.379361 8.149733 34 H 2.456729 4.222377 3.206811 7.140514 3.815630 35 H 2.123417 4.280303 4.347625 9.832232 5.720158 36 H 3.504741 1.079828 2.215638 6.623845 2.944549 37 H 4.848674 2.746817 2.735065 4.591310 2.165576 38 H 6.886522 5.078017 4.656875 2.681028 3.413631 39 H 6.200545 5.896056 4.644214 2.681785 3.413689 40 H 3.795694 4.047472 2.696867 4.600437 2.155091 41 H 4.922818 7.184881 6.327879 9.830817 6.961402 42 H 7.672140 10.100939 9.677036 13.996901 10.670045 43 H 6.543565 8.818726 8.707747 13.684673 9.917097 44 H 3.393464 5.164674 5.033716 9.924219 6.157977 45 H 2.578101 3.965910 3.574989 8.172250 4.519423 46 H 2.782893 4.824897 4.218171 8.616595 5.116588 47 H 2.696502 4.494641 4.407363 9.461235 5.596194 48 H 3.447948 5.727089 5.426728 10.281826 6.553160 21 22 23 24 25 21 C 0.000000 22 C 1.387787 0.000000 23 C 2.418042 1.406213 0.000000 24 C 2.794660 2.431664 1.405107 0.000000 25 C 2.419593 2.795052 2.418308 1.388966 0.000000 26 C 8.088399 9.131754 9.084960 7.968232 6.754657 27 C 8.759534 9.670218 9.424183 8.194392 7.106146 28 C 10.144474 11.056305 10.786948 9.535699 8.470840 29 C 10.907070 11.918406 11.775438 10.578726 9.432643 30 C 10.385282 11.496050 11.515765 10.413555 9.178959 31 C 9.027883 10.161527 10.241504 9.191024 7.925471 32 H 8.043044 8.500313 8.226875 7.448156 6.930586 33 H 9.168670 10.139626 10.206143 9.301484 8.238529 34 H 5.152475 6.045563 5.887287 4.760434 3.568159 35 H 6.827793 8.099673 8.429601 7.566491 6.188462 36 H 2.936079 4.260402 5.288787 5.300150 4.301195 37 H 1.084545 2.134467 3.394999 3.878981 3.407798 38 H 2.148834 1.084332 2.161725 3.414044 3.879361 39 H 3.879110 3.414298 2.160746 1.084455 2.149919 40 H 3.401442 3.878402 3.399893 2.143801 1.083367 41 H 8.318550 9.114904 8.737561 7.455975 6.469023 42 H 11.983859 12.984554 12.813078 11.595937 10.471346 43 H 11.112236 12.275261 12.378257 11.322050 10.054717 44 H 7.132803 8.292872 8.603203 7.816752 6.576751 45 H 5.472359 6.571644 6.863500 6.131784 4.939304 46 H 6.475137 7.465165 7.347902 6.188338 4.956194 47 H 6.794307 7.953610 8.114422 7.148650 5.834483 48 H 7.861012 8.967253 8.972045 7.857022 6.571940 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414900 1.389164 0.000000 29 C 2.837330 2.436759 1.388777 0.000000 30 C 2.453041 2.794252 2.386641 1.394522 0.000000 31 C 1.399383 2.384187 2.725601 2.400196 1.388011 32 H 5.659006 5.657052 6.477864 7.234405 7.236850 33 H 3.228076 3.776141 4.193211 4.174734 3.674525 34 H 3.210545 3.627658 5.015317 5.901707 5.657729 35 H 2.778887 4.058424 5.016801 5.077016 4.122800 36 H 7.340487 8.357421 9.644767 10.074735 9.256310 37 H 8.394604 9.205966 10.577429 11.226812 10.581200 38 H 10.111460 10.695546 12.083882 12.916544 12.447962 39 H 8.185993 8.227927 9.516269 10.651715 10.628045 40 H 5.932007 6.167113 7.509747 8.520917 8.359375 41 H 2.152103 1.081705 2.148067 3.409424 3.875809 42 H 3.920895 3.412422 2.150967 1.083783 2.167920 43 H 3.419158 3.877724 3.384805 2.167936 1.084049 44 H 2.760338 4.016268 4.958445 5.017857 4.078642 45 H 3.476502 4.508882 5.736413 6.162710 5.455145 46 H 3.342432 3.674137 4.752542 5.457935 5.239876 47 H 4.027694 4.748214 5.659207 5.981235 5.425850 48 H 2.688172 3.215593 3.949925 4.257413 3.866871 31 32 33 34 35 31 C 0.000000 32 H 6.497152 0.000000 33 H 3.160949 4.168972 0.000000 34 H 4.453176 5.064314 5.026882 0.000000 35 H 2.851088 7.157707 4.810680 3.494608 0.000000 36 H 7.895909 8.827605 8.583734 5.263906 5.223764 37 H 9.201357 8.502049 9.341563 5.684493 6.843638 38 H 11.097558 9.261231 10.978478 7.070243 8.968464 39 H 9.481727 7.492557 9.577869 5.039434 8.101696 40 H 7.164528 6.551178 7.652792 2.775843 5.646653 41 H 3.373526 5.328658 4.336829 3.191254 4.540124 42 H 3.394450 8.014671 4.939595 6.955114 6.083536 43 H 2.138523 8.019488 4.158107 6.577713 4.593227 44 H 2.829130 5.171809 2.681656 3.654473 2.568983 45 H 4.123751 4.618839 3.791636 2.565875 3.037786 46 H 4.264559 7.484647 6.334135 2.679492 3.066878 47 H 4.448108 8.651025 6.894584 3.905605 2.516661 48 H 3.083957 7.940624 5.816132 3.771155 2.478720 36 37 38 39 40 36 H 0.000000 37 H 2.312954 0.000000 38 H 4.718220 2.457736 0.000000 39 H 6.314199 4.963402 4.310085 0.000000 40 H 4.774915 4.305166 4.962719 2.472461 0.000000 41 H 8.261413 8.875126 10.161989 7.387428 5.484610 42 H 11.136308 12.309245 13.988044 11.628036 9.539595 43 H 9.764399 11.225142 13.195890 11.589067 9.277208 44 H 6.055292 7.150211 9.103100 8.326229 6.129266 45 H 4.871349 5.583043 7.393739 6.694170 4.617725 46 H 5.834996 6.908861 8.488660 6.414053 4.081252 47 H 5.384546 6.977675 8.880122 7.568221 5.183379 48 H 6.721747 8.138968 9.954700 8.122506 5.738369 41 42 43 44 45 41 H 0.000000 42 H 4.293434 0.000000 43 H 4.959397 2.527777 0.000000 44 H 4.502919 6.018437 4.554154 0.000000 45 H 4.588483 7.221735 6.104045 1.771196 0.000000 46 H 3.519722 6.410735 6.071964 4.786662 4.434590 47 H 4.920143 6.893527 6.002896 4.923142 4.846287 48 H 3.580631 5.152191 4.559816 4.435378 4.761055 46 47 48 46 H 0.000000 47 H 1.774868 0.000000 48 H 1.774412 1.770412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270087 0.0712782 0.0648176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2918282133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000382 -0.000076 0.000298 Rot= 1.000000 0.000006 0.000012 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3622 3456. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2824 2703. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221582 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024686 -0.000094958 -0.000014359 2 9 0.000044362 -0.000020785 0.000006606 3 9 0.000052532 -0.000019506 -0.000022615 4 8 0.000062385 -0.000085696 0.000173801 5 7 0.000102095 0.000075109 -0.000028597 6 7 0.000002895 -0.000029204 0.000020752 7 7 0.000043121 0.000076690 -0.000037510 8 7 0.000022091 -0.000051744 0.000001282 9 7 0.000153267 -0.000035397 -0.000029192 10 6 -0.000020513 -0.000048062 0.000032406 11 6 -0.000038060 0.000001367 -0.000035160 12 6 -0.000071635 -0.000002862 0.000027874 13 6 0.000011751 0.000008280 -0.000049371 14 6 -0.000114022 -0.000021573 -0.000036555 15 6 0.000013613 -0.000021599 -0.000023902 16 6 -0.000013048 0.000133532 0.000026128 17 6 0.000015930 0.000081698 0.000019085 18 6 -0.000019207 -0.000041643 -0.000014937 19 6 -0.000283292 0.000052603 0.000093638 20 6 -0.000017713 -0.000006561 -0.000012514 21 6 -0.000041763 0.000018286 0.000034836 22 6 -0.000007382 -0.000009785 0.000113691 23 6 0.000097161 -0.000008243 -0.000111495 24 6 0.000061923 -0.000017587 -0.000040833 25 6 0.000045115 -0.000003917 -0.000029849 26 6 -0.000060081 0.000051014 0.000001686 27 6 0.000008140 0.000019616 -0.000014367 28 6 -0.000030140 0.000013758 0.000036546 29 6 -0.000040795 0.000011859 -0.000000568 30 6 -0.000010529 0.000021134 -0.000035437 31 6 -0.000001070 -0.000013587 0.000017800 32 1 -0.000020074 -0.000008683 -0.000010584 33 1 0.000005078 -0.000020740 0.000041610 34 1 0.000045106 0.000017617 -0.000079758 35 1 0.000017205 -0.000037074 0.000031179 36 1 0.000009081 0.000022374 -0.000023408 37 1 0.000037653 -0.000026968 -0.000005211 38 1 -0.000008896 0.000007894 -0.000032349 39 1 -0.000027603 0.000010379 -0.000006513 40 1 -0.000003251 -0.000015570 0.000028909 41 1 -0.000010840 -0.000006868 -0.000018816 42 1 -0.000007988 -0.000001190 0.000012926 43 1 0.000027854 -0.000012581 0.000005038 44 1 0.000026564 -0.000033234 0.000004165 45 1 -0.000017365 0.000021814 -0.000043646 46 1 -0.000035618 0.000010773 -0.000011367 47 1 0.000032114 0.000041648 -0.000007430 48 1 -0.000011465 -0.000001830 0.000046387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283292 RMS 0.000049935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000263475 RMS 0.000030906 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.71D-06 DEPred=-2.52D-06 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 2.1973D-01 3.4470D-02 Trust test= 6.79D-01 RLast= 1.15D-02 DXMaxT set to 1.31D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00221 0.00238 0.00343 0.00722 0.00883 Eigenvalues --- 0.00909 0.01093 0.01184 0.01475 0.01542 Eigenvalues --- 0.01650 0.01737 0.01845 0.01902 0.02017 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02132 0.02141 0.02161 0.02162 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02297 0.02376 0.02438 0.02492 Eigenvalues --- 0.02740 0.03262 0.04341 0.04438 0.05034 Eigenvalues --- 0.05353 0.05517 0.05567 0.05865 0.06192 Eigenvalues --- 0.07035 0.07425 0.08124 0.09626 0.12729 Eigenvalues --- 0.15665 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16014 0.16032 0.16091 0.16724 0.17438 Eigenvalues --- 0.18309 0.19041 0.20467 0.21930 0.22050 Eigenvalues --- 0.22355 0.22703 0.22978 0.23256 0.23660 Eigenvalues --- 0.23862 0.24213 0.24634 0.24684 0.24995 Eigenvalues --- 0.25000 0.25004 0.25111 0.25193 0.25464 Eigenvalues --- 0.26636 0.27711 0.28234 0.28650 0.29081 Eigenvalues --- 0.29758 0.31892 0.32318 0.34325 0.34414 Eigenvalues --- 0.34499 0.34638 0.34788 0.34892 0.35117 Eigenvalues --- 0.35343 0.35385 0.35405 0.35453 0.35475 Eigenvalues --- 0.35547 0.35678 0.35791 0.35889 0.35956 Eigenvalues --- 0.37008 0.38138 0.40678 0.41174 0.41863 Eigenvalues --- 0.42280 0.42471 0.44420 0.44770 0.45082 Eigenvalues --- 0.45842 0.46081 0.46216 0.46401 0.46628 Eigenvalues --- 0.47258 0.47510 0.47651 0.49012 0.50684 Eigenvalues --- 0.51187 0.52413 0.52733 0.54209 0.58429 Eigenvalues --- 0.61863 0.63686 1.25742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.84110479D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56407 0.23035 0.18817 0.01207 0.00533 Iteration 1 RMS(Cart)= 0.00139411 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 -0.00001 0.00004 -0.00017 -0.00012 3.31263 R2 3.26344 -0.00003 -0.00004 0.00002 -0.00002 3.26342 R3 2.57800 -0.00004 -0.00006 0.00007 0.00001 2.57801 R4 2.55595 0.00006 0.00016 -0.00020 -0.00004 2.55591 R5 2.67095 0.00014 0.00020 -0.00015 0.00005 2.67099 R6 1.84879 -0.00009 0.00005 -0.00018 -0.00013 1.84867 R7 2.57347 -0.00002 0.00001 -0.00006 -0.00005 2.57341 R8 2.55310 -0.00001 -0.00010 0.00018 0.00008 2.55318 R9 2.74775 0.00008 0.00008 0.00002 0.00010 2.74785 R10 2.50390 -0.00001 0.00000 0.00000 0.00000 2.50390 R11 2.57684 0.00006 0.00000 0.00006 0.00006 2.57690 R12 2.50475 0.00003 0.00009 -0.00013 -0.00004 2.50471 R13 2.46782 0.00005 -0.00004 0.00016 0.00011 2.46793 R14 2.61977 0.00001 0.00001 -0.00001 0.00000 2.61977 R15 2.19994 0.00010 0.00001 0.00003 0.00004 2.19998 R16 2.04391 -0.00002 0.00001 -0.00006 -0.00005 2.04386 R17 2.04198 -0.00004 0.00001 -0.00009 -0.00008 2.04190 R18 2.95353 0.00001 -0.00001 0.00002 0.00002 2.95355 R19 2.06082 -0.00004 0.00002 -0.00011 -0.00009 2.06073 R20 2.06019 -0.00005 0.00000 -0.00009 -0.00008 2.06010 R21 2.97888 0.00008 -0.00011 0.00037 0.00026 2.97914 R22 2.89497 0.00002 -0.00006 0.00017 0.00011 2.89509 R23 2.91600 -0.00002 0.00002 -0.00007 -0.00006 2.91595 R24 2.85520 0.00000 0.00001 -0.00006 -0.00005 2.85515 R25 2.06470 -0.00004 0.00004 -0.00017 -0.00012 2.06458 R26 2.06397 -0.00003 0.00003 -0.00011 -0.00008 2.06388 R27 2.06569 -0.00005 0.00003 -0.00015 -0.00012 2.06556 R28 2.06430 -0.00004 -0.00002 -0.00005 -0.00007 2.06424 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04058 -0.00003 0.00001 -0.00006 -0.00006 2.04052 R31 2.78493 0.00002 -0.00001 0.00006 0.00005 2.78497 R32 2.70629 -0.00006 0.00003 -0.00013 -0.00011 2.70618 R33 2.65828 0.00004 -0.00001 0.00008 0.00007 2.65835 R34 2.65691 0.00005 -0.00006 0.00019 0.00013 2.65704 R35 2.62254 -0.00001 0.00006 -0.00013 -0.00006 2.62247 R36 2.04949 -0.00004 0.00001 -0.00009 -0.00009 2.04941 R37 2.65736 0.00002 -0.00005 0.00014 0.00009 2.65744 R38 2.04909 -0.00003 -0.00001 -0.00004 -0.00005 2.04904 R39 2.65527 0.00003 -0.00001 0.00007 0.00006 2.65533 R40 2.62477 -0.00001 0.00006 -0.00012 -0.00007 2.62470 R41 2.04932 -0.00003 -0.00002 -0.00001 -0.00003 2.04929 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00007 2.04720 R43 2.64472 0.00001 0.00003 -0.00004 -0.00001 2.64471 R44 2.64445 -0.00005 -0.00003 0.00000 -0.00002 2.64443 R45 2.62514 -0.00001 -0.00004 0.00007 0.00003 2.62517 R46 2.04413 -0.00001 0.00000 -0.00002 -0.00002 2.04411 R47 2.62441 0.00002 -0.00004 0.00009 0.00005 2.62446 R48 2.63526 -0.00003 0.00004 -0.00011 -0.00007 2.63520 R49 2.04805 -0.00001 0.00000 -0.00003 -0.00003 2.04802 R50 2.62296 0.00001 0.00003 -0.00004 -0.00001 2.62295 R51 2.04856 -0.00003 0.00001 -0.00007 -0.00006 2.04850 A1 1.55915 0.00000 -0.00006 0.00010 0.00004 1.55919 A2 1.86142 0.00007 0.00021 -0.00014 0.00006 1.86148 A3 1.90934 0.00003 0.00007 -0.00003 0.00004 1.90938 A4 2.11208 -0.00003 -0.00012 0.00022 0.00010 2.11217 A5 2.26159 0.00000 0.00004 -0.00016 -0.00012 2.26147 A6 1.78733 -0.00003 -0.00009 0.00004 -0.00005 1.78729 A7 1.78659 -0.00005 -0.00010 0.00005 -0.00005 1.78654 A8 1.96530 -0.00002 0.00003 -0.00012 -0.00009 1.96521 A9 2.01094 0.00003 0.00010 -0.00004 0.00006 2.01100 A10 2.12183 -0.00002 -0.00003 -0.00004 -0.00007 2.12176 A11 2.15038 -0.00001 -0.00007 0.00008 0.00002 2.15040 A12 1.93058 0.00000 0.00002 -0.00002 0.00000 1.93057 A13 2.14612 -0.00002 0.00002 -0.00011 -0.00009 2.14603 A14 2.20644 0.00002 -0.00004 0.00013 0.00009 2.20653 A15 1.97722 0.00002 0.00002 0.00011 0.00012 1.97734 A16 1.89380 0.00000 -0.00011 0.00020 0.00009 1.89389 A17 1.85714 0.00000 -0.00014 0.00034 0.00020 1.85734 A18 1.92536 -0.00001 0.00008 -0.00017 -0.00009 1.92527 A19 1.91184 -0.00001 0.00003 -0.00015 -0.00013 1.91171 A20 1.89582 0.00000 0.00013 -0.00032 -0.00019 1.89563 A21 1.91672 -0.00001 -0.00010 0.00011 0.00002 1.91674 A22 1.92319 0.00001 0.00028 -0.00037 -0.00009 1.92310 A23 1.86958 0.00004 0.00007 0.00025 0.00032 1.86990 A24 1.90683 0.00001 -0.00017 0.00020 0.00002 1.90686 A25 1.91835 -0.00003 -0.00004 -0.00010 -0.00014 1.91821 A26 1.92898 -0.00002 -0.00004 -0.00010 -0.00013 1.92884 A27 1.94981 -0.00001 0.00019 -0.00030 -0.00011 1.94970 A28 1.93468 0.00000 0.00020 -0.00041 -0.00022 1.93446 A29 1.88094 0.00001 -0.00021 0.00046 0.00026 1.88120 A30 1.91022 0.00002 -0.00013 0.00035 0.00022 1.91045 A31 1.89784 -0.00001 0.00002 -0.00010 -0.00008 1.89776 A32 1.88880 -0.00002 -0.00009 0.00001 -0.00008 1.88872 A33 1.92610 0.00003 0.00005 0.00006 0.00010 1.92621 A34 1.92424 -0.00002 -0.00001 -0.00009 -0.00010 1.92414 A35 1.93229 -0.00002 -0.00004 0.00001 -0.00003 1.93226 A36 1.89575 0.00000 -0.00001 0.00004 0.00002 1.89577 A37 1.89597 0.00000 0.00002 0.00001 0.00003 1.89600 A38 1.88855 0.00001 -0.00001 -0.00002 -0.00003 1.88852 A39 1.98003 0.00001 0.00002 0.00001 0.00003 1.98006 A40 2.14006 -0.00003 -0.00025 0.00050 0.00025 2.14031 A41 2.16275 0.00003 0.00021 -0.00050 -0.00029 2.16246 A42 1.93127 0.00003 0.00010 -0.00014 -0.00004 1.93123 A43 2.10407 -0.00002 -0.00008 0.00005 -0.00003 2.10404 A44 2.24762 0.00000 -0.00003 0.00008 0.00005 2.24767 A45 1.98895 -0.00001 -0.00009 0.00016 0.00007 1.98901 A46 2.08785 0.00003 0.00006 -0.00004 0.00002 2.08787 A47 2.20630 -0.00002 0.00004 -0.00011 -0.00008 2.20622 A48 2.11542 -0.00002 -0.00001 -0.00005 -0.00006 2.11536 A49 2.09626 0.00002 0.00005 -0.00006 0.00000 2.09626 A50 2.07150 0.00000 -0.00004 0.00010 0.00006 2.07157 A51 2.11042 0.00001 0.00003 -0.00005 -0.00002 2.11040 A52 2.09782 0.00001 -0.00003 0.00011 0.00008 2.09790 A53 2.07480 -0.00002 0.00001 -0.00006 -0.00006 2.07475 A54 2.09203 -0.00003 0.00001 -0.00009 -0.00009 2.09195 A55 2.09860 0.00000 0.00002 -0.00007 -0.00005 2.09854 A56 2.09252 0.00003 -0.00002 0.00016 0.00014 2.09266 A57 2.09568 -0.00007 -0.00001 -0.00011 -0.00012 2.09556 A58 2.09738 0.00003 0.00004 -0.00007 -0.00003 2.09735 A59 2.09012 0.00005 -0.00003 0.00018 0.00015 2.09028 A60 2.09233 -0.00003 0.00001 -0.00011 -0.00010 2.09223 A61 2.09238 0.00003 -0.00001 0.00013 0.00012 2.09250 A62 2.09847 0.00000 0.00000 -0.00002 -0.00002 2.09845 A63 2.10992 0.00000 0.00002 -0.00004 -0.00001 2.10991 A64 2.08335 0.00001 -0.00001 0.00006 0.00005 2.08340 A65 2.08988 -0.00001 -0.00001 -0.00002 -0.00004 2.08984 A66 2.10446 0.00007 0.00003 0.00011 0.00014 2.10459 A67 2.13974 -0.00006 -0.00005 -0.00003 -0.00008 2.13966 A68 2.03893 -0.00001 0.00002 -0.00007 -0.00005 2.03887 A69 2.09413 0.00000 -0.00003 0.00005 0.00002 2.09415 A70 2.09017 0.00001 0.00006 -0.00007 -0.00001 2.09016 A71 2.09888 -0.00001 -0.00003 0.00002 -0.00001 2.09887 A72 2.06839 -0.00001 -0.00005 0.00005 0.00000 2.06839 A73 2.07487 0.00002 -0.00001 0.00005 0.00004 2.07491 A74 2.13992 0.00000 0.00007 -0.00011 -0.00004 2.13988 A75 2.06073 0.00000 -0.00006 0.00010 0.00004 2.06077 A76 2.10141 0.00001 0.00008 -0.00011 -0.00003 2.10138 A77 2.12105 -0.00001 -0.00002 0.00001 -0.00001 2.12104 A78 2.08075 -0.00001 0.00003 -0.00009 -0.00006 2.08069 A79 2.12071 0.00000 -0.00003 0.00003 0.00000 2.12071 A80 2.08173 0.00002 0.00000 0.00006 0.00006 2.08179 A81 2.08094 -0.00005 -0.00003 -0.00007 -0.00010 2.08084 A82 2.05032 0.00003 0.00006 -0.00005 0.00001 2.05034 A83 2.15192 0.00002 -0.00003 0.00012 0.00009 2.15201 A84 3.13804 0.00026 0.00191 0.00255 0.00446 3.14250 A85 3.14318 -0.00006 -0.00095 0.00162 0.00067 3.14385 D1 -0.00011 0.00005 0.00049 0.00091 0.00140 0.00128 D2 3.11454 0.00002 -0.00016 0.00095 0.00079 3.11532 D3 0.00724 -0.00005 -0.00048 -0.00096 -0.00143 0.00581 D4 -3.11318 -0.00002 -0.00029 -0.00025 -0.00053 -3.11371 D5 1.26622 0.00002 -0.00020 0.00128 0.00108 1.26730 D6 -0.83513 0.00000 -0.00010 0.00119 0.00110 -0.83403 D7 -2.93427 -0.00001 -0.00025 0.00137 0.00112 -2.93315 D8 0.00050 0.00000 0.00008 -0.00017 -0.00009 0.00041 D9 3.12339 0.00000 -0.00051 0.00129 0.00079 3.12418 D10 -0.00124 0.00000 -0.00014 0.00027 0.00013 -0.00111 D11 -3.13286 0.00001 0.00020 -0.00011 0.00008 -3.13277 D12 -3.12204 -0.00001 0.00052 -0.00136 -0.00084 -3.12289 D13 0.02953 0.00001 0.00085 -0.00174 -0.00089 0.02864 D14 -1.54601 0.00001 -0.00075 0.00232 0.00157 -1.54444 D15 2.59280 0.00001 -0.00078 0.00232 0.00154 2.59434 D16 0.55568 0.00001 -0.00080 0.00242 0.00162 0.55730 D17 1.57270 0.00001 -0.00147 0.00411 0.00264 1.57534 D18 -0.57168 0.00001 -0.00150 0.00411 0.00261 -0.56907 D19 -2.60879 0.00002 -0.00152 0.00421 0.00269 -2.60610 D20 0.00039 0.00000 0.00000 0.00002 0.00002 0.00041 D21 3.13429 0.00000 -0.00004 0.00014 0.00010 3.13439 D22 -0.00111 0.00000 -0.00008 0.00014 0.00006 -0.00105 D23 -3.13486 0.00000 -0.00004 0.00001 -0.00003 -3.13489 D24 0.00136 0.00000 0.00013 -0.00024 -0.00011 0.00125 D25 3.13255 -0.00001 -0.00022 0.00016 -0.00006 3.13249 D26 -0.00708 -0.00003 -0.00035 -0.00061 -0.00096 -0.00804 D27 -3.12133 -0.00001 0.00031 -0.00066 -0.00035 -3.12167 D28 0.01300 -0.00001 -0.00003 -0.00015 -0.00018 0.01282 D29 -3.14145 0.00001 0.00017 0.00010 0.00027 -3.14118 D30 0.93487 0.00001 -0.00070 0.00116 0.00046 0.93533 D31 3.04609 0.00002 -0.00052 0.00090 0.00038 3.04647 D32 -1.11770 -0.00002 -0.00070 0.00084 0.00014 -1.11756 D33 3.06170 0.00001 -0.00077 0.00136 0.00059 3.06229 D34 -1.11026 0.00002 -0.00060 0.00110 0.00051 -1.10976 D35 1.00913 -0.00002 -0.00078 0.00105 0.00027 1.00940 D36 -1.13548 -0.00001 -0.00055 0.00077 0.00022 -1.13527 D37 0.97574 0.00001 -0.00038 0.00051 0.00013 0.97587 D38 3.09513 -0.00003 -0.00056 0.00046 -0.00010 3.09503 D39 -1.05968 -0.00003 -0.00054 0.00068 0.00014 -1.05955 D40 1.07582 0.00000 -0.00043 0.00062 0.00019 1.07602 D41 3.13976 -0.00002 -0.00055 0.00068 0.00013 3.13989 D42 3.11622 -0.00003 -0.00049 0.00064 0.00015 3.11637 D43 -1.03146 0.00000 -0.00038 0.00059 0.00021 -1.03125 D44 1.03248 -0.00002 -0.00049 0.00064 0.00015 1.03263 D45 1.00328 0.00002 -0.00030 0.00069 0.00039 1.00367 D46 3.13879 0.00004 -0.00020 0.00064 0.00045 3.13923 D47 -1.08046 0.00003 -0.00031 0.00070 0.00039 -1.08007 D48 -0.00942 0.00001 0.00016 -0.00027 -0.00011 -0.00953 D49 -3.13844 0.00001 0.00041 -0.00082 -0.00041 -3.13885 D50 2.07223 0.00001 0.00006 -0.00004 0.00002 2.07225 D51 -1.05678 0.00001 0.00031 -0.00059 -0.00028 -1.05706 D52 -2.10487 -0.00002 -0.00020 0.00008 -0.00012 -2.10499 D53 1.04930 -0.00002 0.00005 -0.00047 -0.00042 1.04888 D54 1.00994 0.00000 -0.00036 0.00087 0.00051 1.01045 D55 3.10418 0.00001 -0.00035 0.00089 0.00054 3.10472 D56 -1.08977 0.00000 -0.00040 0.00081 0.00042 -1.08935 D57 -1.13951 -0.00001 -0.00065 0.00135 0.00070 -1.13881 D58 0.95473 0.00000 -0.00064 0.00137 0.00073 0.95546 D59 3.04396 -0.00002 -0.00068 0.00129 0.00061 3.04457 D60 3.08367 0.00001 -0.00049 0.00119 0.00071 3.08438 D61 -1.10527 0.00001 -0.00048 0.00122 0.00074 -1.10454 D62 0.98396 0.00000 -0.00052 0.00114 0.00062 0.98458 D63 2.35933 0.00001 0.00126 -0.00186 -0.00060 2.35873 D64 -0.81205 -0.00001 0.00054 -0.00182 -0.00127 -0.81332 D65 -1.76547 0.00002 0.00155 -0.00228 -0.00073 -1.76620 D66 1.34634 -0.00001 0.00083 -0.00223 -0.00140 1.34494 D67 0.30017 0.00001 0.00146 -0.00220 -0.00074 0.29942 D68 -2.87121 -0.00002 0.00074 -0.00215 -0.00141 -2.87262 D69 -0.01281 0.00004 0.00039 0.00084 0.00123 -0.01157 D70 -3.14051 0.00003 0.00017 0.00057 0.00074 -3.13977 D71 3.10540 0.00001 0.00018 0.00006 0.00024 3.10564 D72 -0.02231 -0.00001 -0.00004 -0.00022 -0.00025 -0.02256 D73 2.87998 0.00000 -0.00043 0.00062 0.00020 2.88018 D74 -0.26370 0.00000 -0.00038 0.00062 0.00024 -0.26346 D75 -0.27621 0.00001 -0.00020 0.00091 0.00071 -0.27550 D76 2.86330 0.00001 -0.00015 0.00091 0.00076 2.86405 D77 3.12984 0.00000 0.00005 0.00001 0.00006 3.12990 D78 -0.02974 0.00001 0.00004 0.00012 0.00016 -0.02959 D79 -0.00970 0.00000 0.00000 0.00001 0.00002 -0.00968 D80 3.11391 0.00000 -0.00001 0.00012 0.00011 3.11402 D81 -3.13288 0.00000 -0.00005 -0.00003 -0.00008 -3.13296 D82 0.00033 -0.00001 -0.00005 -0.00012 -0.00017 0.00016 D83 0.00667 0.00000 0.00000 -0.00003 -0.00003 0.00664 D84 3.13989 0.00000 0.00000 -0.00013 -0.00013 3.13976 D85 0.00608 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13860 0.00000 -0.00002 0.00005 0.00003 3.13863 D87 -3.11776 0.00000 0.00001 -0.00008 -0.00007 -3.11783 D88 0.01476 0.00000 0.00000 -0.00006 -0.00006 0.01470 D89 3.13919 0.00000 -0.00005 0.00001 -0.00004 3.13915 D90 0.00068 0.00000 0.00001 -0.00006 -0.00005 0.00062 D91 0.00664 0.00000 -0.00003 -0.00001 -0.00004 0.00660 D92 -3.13187 0.00000 0.00002 -0.00008 -0.00006 -3.13193 D93 3.14103 0.00000 0.00005 -0.00003 0.00002 3.14105 D94 0.00284 0.00000 0.00003 0.00004 0.00007 0.00291 D95 -0.00365 0.00000 0.00000 0.00004 0.00004 -0.00361 D96 3.14135 0.00000 -0.00002 0.00011 0.00009 3.14144 D97 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00009 D98 -3.13327 0.00000 0.00000 0.00010 0.00010 -3.13317 D99 3.13808 0.00000 0.00002 -0.00007 -0.00005 3.13804 D100 0.00490 0.00000 0.00002 0.00003 0.00005 0.00495 D101 -3.12982 0.00000 0.00015 -0.00030 -0.00015 -3.12998 D102 0.01145 0.00001 0.00020 -0.00022 -0.00003 0.01142 D103 -0.00010 0.00000 -0.00009 0.00022 0.00013 0.00003 D104 3.14117 0.00001 -0.00004 0.00030 0.00025 3.14143 D105 -0.00943 0.00000 -0.00027 0.00067 0.00040 -0.00903 D106 3.13021 0.00000 -0.00009 0.00023 0.00014 3.13035 D107 -3.13889 0.00000 -0.00003 0.00014 0.00011 -3.13878 D108 0.00075 0.00000 0.00015 -0.00030 -0.00015 0.00060 D109 3.14111 0.00000 0.00001 -0.00004 -0.00003 3.14108 D110 -0.00054 0.00000 -0.00004 -0.00001 -0.00005 -0.00060 D111 -0.00016 -0.00001 -0.00004 -0.00012 -0.00016 -0.00032 D112 3.14137 -0.00001 -0.00009 -0.00009 -0.00018 3.14119 D113 -3.14111 0.00000 0.00006 -0.00010 -0.00004 -3.14114 D114 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D115 0.00055 0.00000 0.00011 -0.00012 -0.00001 0.00054 D116 -3.14119 0.00000 0.00004 -0.00003 0.00001 -3.14118 D117 0.00009 0.00000 -0.00005 0.00004 0.00000 0.00008 D118 -3.14081 0.00000 -0.00004 0.00000 -0.00004 -3.14085 D119 -3.14136 0.00000 0.00002 -0.00005 -0.00003 -3.14138 D120 0.00093 0.00000 0.00003 -0.00009 -0.00006 0.00086 D121 3.13892 0.00000 0.00010 -0.00026 -0.00016 3.13876 D122 -0.00076 0.00000 -0.00008 0.00017 0.00009 -0.00067 D123 -0.00335 0.00000 0.00009 -0.00022 -0.00013 -0.00348 D124 3.14016 0.00000 -0.00009 0.00022 0.00013 3.14029 Item Value Threshold Converged? Maximum Force 0.000263 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.007440 0.000006 NO RMS Displacement 0.001394 0.000004 NO Predicted change in Energy=-9.359243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978555 7.976525 6.705354 2 9 0 -1.996842 10.821735 2.784854 3 9 0 2.384124 9.346746 -0.086915 4 8 0 1.103550 8.428337 4.465211 5 7 0 1.120790 11.241499 5.081132 6 7 0 2.155729 10.966593 5.922443 7 7 0 2.673092 12.715329 4.569939 8 7 0 -0.490413 7.369292 6.503138 9 7 0 3.759143 4.168494 12.007883 10 6 0 3.054828 11.875385 5.574067 11 6 0 1.452338 12.283294 4.287304 12 6 0 -0.097860 10.448683 5.108304 13 6 0 -0.043622 9.199609 4.170391 14 6 0 -1.346926 8.337108 4.377325 15 6 0 -1.368836 7.104339 3.449527 16 6 0 -1.471463 7.887775 5.814455 17 6 0 -2.190764 7.268176 8.069139 18 6 0 -0.870025 7.017394 7.789200 19 6 0 2.976067 4.654514 11.296623 20 6 0 0.119012 6.417402 8.702293 21 6 0 -0.122843 6.333818 10.085561 22 6 0 0.806666 5.755187 10.938239 23 6 0 2.012467 5.249817 10.420348 24 6 0 2.269296 5.334605 9.041485 25 6 0 1.330160 5.912612 8.197057 26 6 0 0.077054 9.648347 2.710550 27 6 0 1.191167 9.287272 1.944370 28 6 0 1.294477 9.712581 0.625941 29 6 0 0.324736 10.496291 0.014240 30 6 0 -0.791376 10.864127 0.764959 31 6 0 -0.892001 10.438563 2.082278 32 1 0 4.016046 11.938468 6.065862 33 1 0 0.784747 12.689504 3.541077 34 1 0 0.932921 7.988265 5.322088 35 1 0 -2.206293 8.969129 4.141417 36 1 0 -2.741088 7.062057 8.975022 37 1 0 -1.037484 6.738462 10.504887 38 1 0 0.610106 5.699027 12.003102 39 1 0 3.198538 4.945685 8.639912 40 1 0 1.527046 5.969759 7.133300 41 1 0 1.969373 8.677178 2.382825 42 1 0 0.441654 10.807754 -1.017203 43 1 0 -1.581982 11.474050 0.343024 44 1 0 -0.935226 11.091414 4.834659 45 1 0 -0.231266 10.123989 6.140402 46 1 0 -0.488087 6.482292 3.623179 47 1 0 -2.262675 6.504349 3.638793 48 1 0 -1.378860 7.410181 2.400918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942601 0.000000 3 F 8.761892 5.442013 0.000000 4 O 4.678243 4.261969 4.817177 0.000000 5 N 5.486600 3.894705 5.647549 2.879851 0.000000 6 N 5.992856 5.206659 6.228038 3.110201 1.361792 7 N 7.678371 5.346075 5.754749 4.566480 2.200713 8 N 2.569139 5.292856 7.456680 2.795611 4.428551 9 N 9.381602 12.746028 13.228344 9.060371 10.245398 10 C 7.272044 5.865941 6.236231 4.113294 2.094110 11 C 6.635363 4.036131 5.350264 3.874790 1.351082 12 C 4.118317 3.023859 5.862151 2.436956 1.454099 13 C 4.066424 2.892417 4.903086 1.413429 2.520837 14 C 2.865650 3.021874 5.905044 2.453748 3.875623 15 C 3.735279 3.828213 5.623124 2.982830 5.096711 16 C 1.752970 4.250015 7.198633 2.956917 4.301744 17 C 1.726928 6.370954 9.579732 5.018643 5.973431 18 C 2.557450 6.386408 8.834509 4.115175 5.398152 19 C 8.220282 11.628184 12.326897 8.025974 9.244607 20 C 4.001693 7.674052 9.537399 4.792290 6.114596 21 C 4.720104 8.772320 10.901463 6.122041 7.118727 22 C 6.097504 10.000363 11.702209 7.009562 8.031438 23 C 6.793115 10.267502 11.283862 6.811225 8.074811 24 C 6.322752 9.351683 9.971868 5.645567 7.203809 25 C 5.004991 8.028722 9.029303 4.506318 6.176558 26 C 5.300018 2.383989 3.638591 2.370855 3.040917 27 C 6.463096 3.636535 2.356438 2.664598 3.696380 28 C 7.630987 4.089487 1.352527 4.052867 4.713437 29 C 7.876037 3.629317 2.360670 4.969319 5.182898 30 C 6.957750 2.352641 3.621040 4.818265 4.735836 31 C 5.638100 1.364224 4.078046 3.701568 3.699886 32 H 8.064141 6.940240 6.872907 4.833812 3.136553 33 H 6.810819 3.434774 5.185977 4.371865 2.140423 34 H 4.148880 4.801002 5.762705 0.978272 3.267550 35 H 2.855771 2.305706 6.252464 3.369326 4.137174 36 H 2.458461 7.280608 10.658625 6.081641 6.895231 37 H 4.442635 8.785921 11.432271 6.627020 7.372423 38 H 6.792025 10.863444 12.752313 8.031963 8.882199 39 H 7.147376 9.787831 9.807656 5.826317 7.524575 40 H 4.950826 7.407323 8.016865 3.652760 5.671656 41 H 6.607357 4.526767 2.592288 2.268899 3.817944 42 H 8.907950 4.516867 2.602531 6.013035 6.151345 43 H 7.393398 2.561280 4.521091 5.786266 5.459736 44 H 4.168600 2.324104 6.187394 3.374179 2.076169 45 H 3.532474 3.855361 6.798811 2.731892 2.049130 46 H 4.234969 4.670106 5.497225 2.651305 5.231077 47 H 3.476144 4.409047 6.599459 3.964362 5.997397 48 H 4.626871 3.488267 4.909139 3.385307 5.301961 6 7 8 9 10 6 N 0.000000 7 N 2.270465 0.000000 8 N 4.503315 6.505777 0.000000 9 N 9.263782 11.382043 7.655458 0.000000 10 C 1.325008 1.363636 5.808337 10.064104 0.000000 11 C 2.214078 1.325435 5.729888 11.435850 2.095262 12 C 2.451472 3.620179 3.403280 10.095614 3.491683 13 C 3.321003 4.460993 2.998565 10.059791 4.327871 14 C 4.644370 5.946971 2.487844 10.083387 5.772957 15 C 5.784019 7.005406 3.188474 10.400038 6.844366 16 C 4.758918 6.483166 1.305975 8.919127 6.037063 17 C 6.097425 8.097714 2.313824 7.779661 7.414040 18 C 5.313769 7.442029 1.386324 6.880604 6.626565 19 C 8.330492 10.503182 6.508764 1.164179 9.213839 20 C 5.707094 7.953840 2.472605 5.406945 6.942218 21 C 6.632197 8.886114 3.747142 4.842908 7.820494 22 C 7.357780 9.616776 4.894678 3.518359 8.443067 23 C 7.275520 9.507765 5.108925 2.596228 8.274727 24 C 6.438991 8.639032 4.266046 3.518376 7.444585 25 C 5.603406 7.825370 2.881972 4.843996 6.738636 26 C 4.046594 4.427541 4.460923 11.402936 4.693247 27 C 4.424428 4.565226 5.223861 11.578889 4.831797 28 C 5.510648 5.145114 6.574061 12.898065 5.679834 29 C 6.203273 5.585097 7.249027 13.988696 6.345627 30 C 5.941008 5.468763 6.725411 13.854315 6.240469 31 C 4.930958 4.907342 5.396824 12.627927 5.462097 32 H 2.103779 2.155185 6.432476 9.784994 1.081564 33 H 3.243289 2.150598 6.221294 12.375033 3.154220 34 H 3.275075 5.093040 1.950355 8.202318 4.435727 35 H 5.117534 6.166526 3.328881 10.977878 6.178851 36 H 6.967241 8.982070 3.357103 7.734594 8.266030 37 H 7.005177 9.204072 4.087937 5.645472 8.212672 38 H 8.192106 10.427671 5.852395 3.501283 9.244271 39 H 6.687557 8.786817 4.903879 3.501647 7.578971 40 H 5.179746 7.306638 2.534943 5.655826 6.296169 41 H 4.219603 4.646004 4.973740 10.778369 4.646587 42 H 7.149963 6.311442 8.321496 14.991276 7.170310 43 H 6.734829 6.124805 7.482484 14.763728 7.001777 44 H 3.279155 3.965745 4.103154 11.019031 4.133021 45 H 2.540715 4.197224 2.790536 9.263833 3.766501 46 H 5.690812 7.052671 3.013460 9.679663 6.741192 47 H 6.681989 7.987810 3.477572 10.571668 7.801868 48 H 6.127195 7.019086 4.197525 11.366678 7.047305 11 12 13 14 15 11 C 0.000000 12 C 2.538297 0.000000 13 C 3.429384 1.562949 0.000000 14 C 4.839046 2.559931 1.576494 0.000000 15 C 5.956716 3.943547 2.581859 1.543052 0.000000 16 C 5.495579 2.990600 2.542162 1.510878 2.493429 17 C 7.261259 4.823113 4.851896 3.934993 4.695021 18 C 6.736939 4.422351 4.305901 3.689170 4.369111 19 C 10.471418 9.017578 8.975500 8.951339 9.298212 20 C 7.461808 5.405092 5.320269 4.953746 5.502465 21 C 8.455605 6.458005 6.573300 6.172157 6.795819 22 C 9.341735 7.538913 7.641387 7.372237 7.914153 23 C 9.348678 7.726545 7.674003 7.571990 7.966480 24 C 8.458956 6.872201 6.634411 6.621668 6.902026 25 C 7.475740 5.670589 5.376399 5.256931 5.589618 26 C 3.364596 2.533843 1.532013 2.554448 3.018056 27 C 3.812308 3.608455 2.547068 3.641977 3.685690 28 C 4.476501 4.751003 3.823189 4.789762 4.676410 29 C 4.766964 5.111785 4.369287 5.147139 5.116124 30 C 4.410806 4.417942 3.863512 4.443382 4.655789 31 C 3.709595 3.128514 2.571959 3.144887 3.635079 32 H 3.139231 4.478905 5.251195 6.677007 7.694866 33 H 1.080527 2.873408 3.641648 4.917997 5.986683 34 H 4.448353 2.676167 1.935819 2.492383 3.096110 35 H 4.938679 2.751262 2.175111 1.092527 2.158122 36 H 8.174401 5.779913 5.910155 4.970740 5.693501 37 H 8.694983 6.616022 6.868104 6.340225 7.072607 38 H 10.178186 8.402302 8.604231 8.303127 8.891274 39 H 8.708325 7.322669 6.970229 7.094551 7.242982 40 H 6.925749 5.177035 4.655938 4.632435 4.821160 41 H 4.110771 3.852262 2.742349 3.884781 3.841265 42 H 5.597900 6.159695 5.452775 6.197099 6.078226 43 H 5.041757 5.095281 4.710453 5.115783 5.365647 44 H 2.724085 1.090489 2.194342 2.822207 4.243039 45 H 3.306220 1.090160 2.184177 2.747013 4.201566 46 H 6.152880 4.253250 2.807277 2.178689 1.092161 47 H 6.900587 4.733251 3.531462 2.177850 1.093050 48 H 5.943178 4.266544 2.848851 2.183208 1.092346 16 17 18 19 20 16 C 0.000000 17 C 2.446405 0.000000 18 C 2.240292 1.373175 0.000000 19 C 7.764578 6.629030 5.716437 0.000000 20 C 3.609878 2.541607 1.473745 4.242769 0.000000 21 C 4.740877 3.035669 2.509748 3.726926 1.406737 22 C 5.999247 4.416499 3.784297 2.458907 2.431224 23 C 6.349083 5.221984 4.284394 1.432050 2.810719 24 C 5.561087 4.957449 3.775624 2.459206 2.431301 25 C 4.174584 3.775027 2.495537 3.728154 1.406043 26 C 3.889954 6.286707 5.797547 10.347140 6.807478 27 C 4.901607 7.281964 6.600219 10.588341 7.419919 28 C 6.156380 8.574568 7.953703 11.927919 8.801556 29 C 6.608569 9.034925 8.601173 12.978756 9.600101 30 C 5.900729 8.260762 8.008964 12.793314 9.143492 31 C 4.557570 6.897873 6.653859 11.546486 7.811305 32 H 6.825253 8.021797 7.145667 9.027647 7.253951 33 H 5.771944 7.664712 7.277201 11.380310 8.149885 34 H 2.456336 4.221638 3.206220 7.140267 3.815213 35 H 2.123289 4.280243 4.347551 9.832077 5.720135 36 H 3.504703 1.079798 2.215636 6.623591 2.944509 37 H 4.848651 2.746547 2.735106 4.591109 2.165619 38 H 6.886429 5.077713 4.656807 2.681025 3.413586 39 H 6.200646 5.896128 4.644232 2.681863 3.413697 40 H 3.795944 4.047690 2.696978 4.600304 2.155153 41 H 4.923271 7.185137 6.328187 9.831127 6.961760 42 H 7.671886 10.100487 9.676779 13.996997 10.669953 43 H 6.542945 8.817757 8.707135 13.684415 9.916675 44 H 3.392765 5.162885 5.033011 9.924156 6.157629 45 H 2.577787 3.964256 3.574561 8.172439 4.519377 46 H 2.782823 4.825276 4.217575 8.615271 5.115681 47 H 2.696922 4.496284 4.407784 9.460902 5.596340 48 H 3.448029 5.727834 5.426488 10.280693 6.552599 21 22 23 24 25 21 C 0.000000 22 C 1.387753 0.000000 23 C 2.417993 1.406259 0.000000 24 C 2.794790 2.431841 1.405138 0.000000 25 C 2.419727 2.795158 2.418236 1.388931 0.000000 26 C 8.088068 9.131478 9.084816 7.968377 6.754831 27 C 8.759481 9.670219 9.424319 8.194815 7.106599 28 C 10.144420 11.056329 10.787131 9.536160 8.471295 29 C 10.906788 11.918225 11.775442 10.579011 9.432894 30 C 10.384809 11.495679 11.515579 10.413655 9.179025 31 C 9.027352 10.161079 10.241213 9.191015 7.925450 32 H 8.043661 8.501361 8.228847 7.450938 6.933031 33 H 9.167810 10.139193 10.206891 9.303382 8.240261 34 H 5.151942 6.045141 5.887001 4.760434 3.568134 35 H 6.827773 8.099638 8.429484 7.566461 6.188458 36 H 2.935786 4.260128 5.288617 5.300232 4.301339 37 H 1.084500 2.134365 3.394910 3.879067 3.407910 38 H 2.148752 1.084308 2.161831 3.414219 3.879443 39 H 3.879225 3.414477 2.160836 1.084440 2.149862 40 H 3.401547 3.878473 3.399800 2.143718 1.083332 41 H 8.318705 9.115099 8.737874 7.456574 6.469676 42 H 11.983577 12.984385 12.813106 11.596242 10.471601 43 H 11.111620 12.274755 12.377948 11.322030 10.054650 44 H 7.132087 8.292357 8.603085 7.817109 6.577057 45 H 5.471877 6.571375 6.863660 6.132479 4.939998 46 H 6.474399 7.464260 7.346651 6.186954 4.954888 47 H 6.794762 7.953867 8.114196 7.148157 5.834071 48 H 7.860654 8.966681 8.971038 7.855838 6.570899 26 27 28 29 30 26 C 0.000000 27 C 1.399519 0.000000 28 C 2.414921 1.389178 0.000000 29 C 2.837331 2.436767 1.388804 0.000000 30 C 2.453083 2.794272 2.386664 1.394485 0.000000 31 C 1.399370 2.384131 2.725556 2.400117 1.388005 32 H 5.658483 5.656454 6.477210 7.233794 7.236373 33 H 3.230982 3.780189 4.197608 4.178562 3.677363 34 H 3.210687 3.628097 5.015754 5.901977 5.657845 35 H 2.778919 4.058443 5.016641 5.076605 4.122314 36 H 7.339920 8.357289 9.644595 10.074167 9.255390 37 H 8.394124 9.205747 10.577193 11.226336 10.580543 38 H 10.111023 10.695383 12.083740 12.916191 12.447420 39 H 8.186332 8.228560 9.516958 10.652239 10.628371 40 H 5.932554 6.167958 7.510561 8.521506 8.359766 41 H 2.152080 1.081695 2.148066 3.409428 3.875820 42 H 3.920880 3.412411 2.150960 1.083768 2.167866 43 H 3.419177 3.877713 3.384794 2.167876 1.084017 44 H 2.760252 4.016248 4.958434 5.017781 4.078580 45 H 3.476374 4.508890 5.736412 6.162597 5.454990 46 H 3.343079 3.675079 4.753498 5.458691 5.240408 47 H 4.027492 4.748132 5.658919 5.980609 5.425063 48 H 2.687926 3.215112 3.949471 4.257059 3.866684 31 32 33 34 35 31 C 0.000000 32 H 6.496736 0.000000 33 H 3.163276 4.168919 0.000000 34 H 4.453164 5.065862 5.029473 0.000000 35 H 2.850728 7.158069 4.811228 3.494387 0.000000 36 H 7.894925 8.826180 8.580642 5.263091 5.223664 37 H 9.200667 8.501951 9.339705 5.683829 6.843665 38 H 11.096949 9.261850 10.977392 7.069708 8.968376 39 H 9.481919 7.496204 9.580775 5.039670 8.101652 40 H 7.164833 6.554391 7.655720 2.776300 5.646716 41 H 3.373466 5.328193 4.340927 3.191880 4.540272 42 H 3.394366 8.014024 4.943340 6.955391 6.083052 43 H 2.138529 8.019007 4.160081 6.577728 4.592622 44 H 2.829079 5.171890 2.680588 3.654735 2.569103 45 H 4.123578 4.619258 3.790863 2.566375 3.038153 46 H 4.264928 7.484903 6.336902 2.678342 3.066784 47 H 4.447418 8.651164 6.895830 3.904782 2.516138 48 H 3.083775 7.939912 5.818283 3.769847 2.478770 36 37 38 39 40 36 H 0.000000 37 H 2.312459 0.000000 38 H 4.717798 2.457565 0.000000 39 H 6.314308 4.963473 4.310284 0.000000 40 H 4.775146 4.305267 4.962766 2.472346 0.000000 41 H 8.261605 8.875117 10.162023 7.388235 5.485689 42 H 11.135737 12.308759 13.987702 11.628591 9.540176 43 H 9.763226 11.224337 13.195209 11.589274 9.277452 44 H 6.053053 7.149135 9.102332 8.326941 6.130080 45 H 4.869261 5.582161 7.393203 6.695217 4.618997 46 H 5.835612 6.908356 8.487794 6.412486 4.079755 47 H 5.386581 6.978478 8.880488 7.567395 5.182600 48 H 6.722774 8.138922 9.954193 8.121044 5.737119 41 42 43 44 45 41 H 0.000000 42 H 4.293422 0.000000 43 H 4.959376 2.527701 0.000000 44 H 4.502969 6.018351 4.554063 0.000000 45 H 4.588622 7.221610 6.103825 1.770998 0.000000 46 H 3.520669 6.411488 6.072369 4.786609 4.434448 47 H 4.920252 6.892822 6.001946 4.922741 4.846283 48 H 3.579983 5.151828 4.559739 4.435244 4.760826 46 47 48 46 H 0.000000 47 H 1.774794 0.000000 48 H 1.774366 1.770309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269693 0.0712757 0.0648250 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2667082221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000245 0.000459 -0.000747 Rot= 1.000000 -0.000020 -0.000006 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3666 128. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3065 2493. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221641 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008323 0.000025936 0.000020819 2 9 0.000028166 -0.000012558 -0.000006466 3 9 0.000060696 -0.000021203 -0.000032756 4 8 0.000056017 -0.000031650 0.000039052 5 7 0.000030969 0.000085504 -0.000043630 6 7 0.000004559 -0.000003526 0.000016833 7 7 0.000048846 0.000057624 -0.000012905 8 7 -0.000024058 0.000003061 0.000032538 9 7 0.000027750 0.000036899 0.000080659 10 6 -0.000010606 -0.000047647 0.000019338 11 6 -0.000040337 -0.000049880 -0.000005749 12 6 -0.000043300 -0.000045286 0.000020689 13 6 -0.000023866 0.000021693 -0.000058881 14 6 -0.000065864 -0.000016031 -0.000024358 15 6 0.000011629 -0.000004222 -0.000006318 16 6 0.000021102 -0.000017647 -0.000008569 17 6 -0.000003262 -0.000013034 -0.000049079 18 6 0.000024091 0.000001009 0.000024792 19 6 -0.000020579 -0.000092993 -0.000145573 20 6 -0.000001576 0.000002101 -0.000012704 21 6 -0.000028775 0.000010626 -0.000016160 22 6 0.000031644 -0.000011682 0.000030303 23 6 -0.000034734 0.000053407 0.000063282 24 6 0.000059013 -0.000025999 0.000003840 25 6 -0.000026615 0.000014721 0.000006717 26 6 -0.000047826 0.000011196 0.000012457 27 6 0.000011439 0.000013474 -0.000012152 28 6 -0.000058333 0.000024338 0.000056776 29 6 -0.000002118 -0.000010378 -0.000011987 30 6 -0.000002935 0.000007558 -0.000011750 31 6 -0.000004636 0.000016504 0.000048062 32 1 -0.000000232 -0.000001695 -0.000004647 33 1 -0.000011405 -0.000006908 0.000015429 34 1 0.000036095 0.000000812 -0.000012670 35 1 0.000009241 0.000004006 0.000016680 36 1 -0.000002267 0.000007071 -0.000011119 37 1 0.000009797 -0.000011195 -0.000004785 38 1 0.000002007 0.000001754 -0.000016001 39 1 -0.000015667 0.000006436 0.000003989 40 1 -0.000003149 -0.000006198 0.000005095 41 1 0.000001567 -0.000010585 -0.000010291 42 1 -0.000005433 0.000002523 0.000001703 43 1 0.000009981 -0.000002081 0.000000202 44 1 0.000023643 0.000004171 -0.000011806 45 1 -0.000000053 0.000016319 -0.000005188 46 1 -0.000012549 -0.000001850 -0.000008307 47 1 -0.000000365 0.000010606 0.000000531 48 1 -0.000009388 0.000004897 0.000024070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145573 RMS 0.000030209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000119734 RMS 0.000019434 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.91D-07 DEPred=-9.36D-07 R= 6.31D-01 Trust test= 6.31D-01 RLast= 8.87D-03 DXMaxT set to 1.31D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00197 0.00233 0.00338 0.00724 0.00890 Eigenvalues --- 0.00902 0.01090 0.01204 0.01496 0.01554 Eigenvalues --- 0.01725 0.01742 0.01888 0.02017 0.02020 Eigenvalues --- 0.02076 0.02089 0.02093 0.02120 0.02128 Eigenvalues --- 0.02129 0.02132 0.02159 0.02161 0.02168 Eigenvalues --- 0.02178 0.02189 0.02196 0.02213 0.02226 Eigenvalues --- 0.02237 0.02307 0.02420 0.02443 0.02497 Eigenvalues --- 0.02883 0.04344 0.04427 0.04906 0.05068 Eigenvalues --- 0.05432 0.05513 0.05582 0.05943 0.06145 Eigenvalues --- 0.07018 0.07931 0.08023 0.09683 0.12733 Eigenvalues --- 0.15621 0.15934 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16020 0.16064 0.16497 0.17692 Eigenvalues --- 0.18269 0.19076 0.20398 0.22023 0.22070 Eigenvalues --- 0.22379 0.22896 0.22953 0.23324 0.23647 Eigenvalues --- 0.23852 0.24231 0.24621 0.24732 0.24995 Eigenvalues --- 0.24999 0.25009 0.25038 0.25206 0.25698 Eigenvalues --- 0.26650 0.27946 0.28209 0.28602 0.29053 Eigenvalues --- 0.30002 0.31850 0.32198 0.34281 0.34412 Eigenvalues --- 0.34477 0.34589 0.34790 0.34932 0.35225 Eigenvalues --- 0.35302 0.35380 0.35388 0.35420 0.35466 Eigenvalues --- 0.35528 0.35691 0.35809 0.35915 0.35948 Eigenvalues --- 0.37110 0.38148 0.40526 0.41147 0.41864 Eigenvalues --- 0.42425 0.42507 0.44382 0.44775 0.45077 Eigenvalues --- 0.46009 0.46074 0.46200 0.46382 0.46706 Eigenvalues --- 0.47161 0.47484 0.48155 0.49118 0.50668 Eigenvalues --- 0.51181 0.51994 0.52788 0.54316 0.58445 Eigenvalues --- 0.61990 0.63466 1.25443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.36316316D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65082 0.23022 0.04927 0.04458 0.02511 Iteration 1 RMS(Cart)= 0.00132701 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31263 0.00000 0.00004 -0.00009 -0.00005 3.31259 R2 3.26342 -0.00002 -0.00002 -0.00004 -0.00006 3.26336 R3 2.57801 -0.00003 -0.00003 0.00000 -0.00003 2.57798 R4 2.55591 0.00007 0.00010 -0.00003 0.00006 2.55597 R5 2.67099 0.00010 0.00008 0.00008 0.00016 2.67115 R6 1.84867 -0.00002 0.00005 -0.00014 -0.00009 1.84858 R7 2.57341 0.00000 0.00001 -0.00003 -0.00002 2.57340 R8 2.55318 -0.00004 -0.00007 0.00006 -0.00002 2.55316 R9 2.74785 0.00003 0.00003 0.00007 0.00010 2.74795 R10 2.50390 -0.00001 0.00000 -0.00001 -0.00001 2.50389 R11 2.57690 0.00004 -0.00001 0.00009 0.00007 2.57697 R12 2.50471 0.00005 0.00006 -0.00002 0.00004 2.50475 R13 2.46793 0.00002 -0.00005 0.00011 0.00006 2.46800 R14 2.61977 0.00000 0.00001 0.00000 0.00000 2.61977 R15 2.19998 0.00005 -0.00001 0.00005 0.00004 2.20002 R16 2.04386 0.00000 0.00001 -0.00004 -0.00003 2.04383 R17 2.04190 0.00000 0.00002 -0.00007 -0.00005 2.04186 R18 2.95355 0.00000 0.00000 0.00001 0.00001 2.95356 R19 2.06073 -0.00001 0.00003 -0.00009 -0.00007 2.06066 R20 2.06010 -0.00001 0.00002 -0.00007 -0.00005 2.06005 R21 2.97914 0.00005 -0.00012 0.00032 0.00020 2.97934 R22 2.89509 -0.00003 -0.00005 0.00006 0.00001 2.89509 R23 2.91595 -0.00001 0.00002 -0.00007 -0.00005 2.91590 R24 2.85515 0.00001 0.00002 -0.00003 -0.00001 2.85513 R25 2.06458 -0.00001 0.00004 -0.00011 -0.00007 2.06451 R26 2.06388 -0.00001 0.00003 -0.00008 -0.00005 2.06383 R27 2.06556 -0.00001 0.00004 -0.00011 -0.00007 2.06550 R28 2.06424 -0.00002 0.00001 -0.00008 -0.00007 2.06416 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04052 -0.00001 0.00002 -0.00006 -0.00004 2.04048 R31 2.78497 0.00001 -0.00002 0.00005 0.00003 2.78501 R32 2.70618 -0.00001 0.00004 -0.00010 -0.00007 2.70612 R33 2.65835 0.00000 -0.00002 0.00006 0.00004 2.65838 R34 2.65704 -0.00001 -0.00006 0.00011 0.00005 2.65709 R35 2.62247 0.00003 0.00004 -0.00003 0.00001 2.62248 R36 2.04941 -0.00001 0.00002 -0.00008 -0.00006 2.04935 R37 2.65744 -0.00001 -0.00004 0.00007 0.00003 2.65747 R38 2.04904 -0.00002 0.00001 -0.00005 -0.00005 2.04900 R39 2.65533 0.00000 -0.00002 0.00005 0.00003 2.65535 R40 2.62470 0.00003 0.00004 -0.00004 0.00000 2.62470 R41 2.04929 -0.00002 0.00000 -0.00004 -0.00004 2.04925 R42 2.04720 -0.00001 0.00002 -0.00006 -0.00004 2.04716 R43 2.64471 0.00001 0.00001 0.00000 0.00001 2.64472 R44 2.64443 -0.00003 0.00001 -0.00006 -0.00006 2.64437 R45 2.62517 -0.00002 -0.00003 0.00002 -0.00001 2.62516 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62446 0.00000 -0.00003 0.00006 0.00003 2.62448 R48 2.63520 0.00000 0.00003 -0.00006 -0.00003 2.63517 R49 2.04802 0.00000 0.00001 -0.00002 -0.00002 2.04801 R50 2.62295 0.00002 0.00001 0.00000 0.00002 2.62297 R51 2.04850 -0.00001 0.00002 -0.00006 -0.00004 2.04845 A1 1.55919 -0.00001 -0.00004 0.00002 -0.00002 1.55917 A2 1.86148 0.00006 0.00004 0.00022 0.00026 1.86174 A3 1.90938 0.00002 0.00003 0.00002 0.00005 1.90943 A4 2.11217 -0.00002 -0.00007 0.00009 0.00001 2.11218 A5 2.26147 -0.00001 0.00004 -0.00009 -0.00005 2.26142 A6 1.78729 -0.00001 -0.00004 0.00000 -0.00003 1.78725 A7 1.78654 -0.00003 -0.00004 -0.00001 -0.00005 1.78649 A8 1.96521 0.00001 0.00003 -0.00007 -0.00003 1.96518 A9 2.01100 0.00001 0.00004 0.00000 0.00004 2.01104 A10 2.12176 0.00000 0.00000 -0.00003 -0.00003 2.12173 A11 2.15040 -0.00001 -0.00004 0.00003 -0.00001 2.15039 A12 1.93057 0.00000 0.00001 -0.00001 0.00000 1.93057 A13 2.14603 -0.00002 0.00004 -0.00014 -0.00011 2.14593 A14 2.20653 0.00002 -0.00005 0.00016 0.00011 2.20664 A15 1.97734 0.00001 -0.00002 0.00007 0.00005 1.97739 A16 1.89389 -0.00002 -0.00006 -0.00006 -0.00012 1.89377 A17 1.85734 0.00000 -0.00013 0.00029 0.00016 1.85751 A18 1.92527 0.00000 0.00008 -0.00018 -0.00011 1.92516 A19 1.91171 0.00001 0.00002 0.00005 0.00007 1.91178 A20 1.89563 0.00000 0.00010 -0.00015 -0.00005 1.89558 A21 1.91674 0.00000 -0.00007 0.00013 0.00006 1.91680 A22 1.92310 0.00003 0.00012 0.00007 0.00019 1.92329 A23 1.86990 -0.00001 -0.00008 0.00029 0.00021 1.87010 A24 1.90686 -0.00001 -0.00007 -0.00001 -0.00008 1.90678 A25 1.91821 -0.00002 0.00006 -0.00033 -0.00026 1.91795 A26 1.92884 0.00000 0.00004 -0.00015 -0.00011 1.92873 A27 1.94970 0.00000 0.00011 -0.00007 0.00004 1.94974 A28 1.93446 0.00003 0.00012 -0.00008 0.00004 1.93450 A29 1.88120 -0.00002 -0.00015 0.00015 0.00000 1.88120 A30 1.91045 -0.00001 -0.00011 0.00026 0.00014 1.91059 A31 1.89776 0.00001 0.00003 -0.00010 -0.00006 1.89770 A32 1.88872 -0.00001 -0.00001 -0.00017 -0.00017 1.88855 A33 1.92621 0.00002 -0.00001 0.00016 0.00015 1.92636 A34 1.92414 -0.00001 0.00002 -0.00012 -0.00010 1.92404 A35 1.93226 -0.00002 -0.00001 -0.00008 -0.00008 1.93218 A36 1.89577 0.00000 -0.00002 0.00004 0.00002 1.89580 A37 1.89600 0.00000 0.00000 0.00004 0.00005 1.89605 A38 1.88852 0.00001 0.00000 -0.00004 -0.00004 1.88848 A39 1.98006 0.00000 0.00000 0.00002 0.00003 1.98008 A40 2.14031 -0.00007 -0.00016 0.00011 -0.00005 2.14026 A41 2.16246 0.00007 0.00016 -0.00014 0.00002 2.16248 A42 1.93123 0.00003 0.00005 0.00000 0.00005 1.93128 A43 2.10404 -0.00002 -0.00003 -0.00005 -0.00008 2.10396 A44 2.24767 -0.00001 -0.00002 0.00004 0.00003 2.24770 A45 1.98901 -0.00003 -0.00006 0.00003 -0.00003 1.98899 A46 2.08787 0.00002 0.00002 0.00004 0.00006 2.08793 A47 2.20622 0.00000 0.00003 -0.00006 -0.00003 2.20620 A48 2.11536 0.00000 0.00001 -0.00003 -0.00002 2.11534 A49 2.09626 0.00001 0.00002 0.00000 0.00002 2.09628 A50 2.07157 -0.00001 -0.00003 0.00003 0.00000 2.07157 A51 2.11040 0.00000 0.00001 -0.00001 0.00000 2.11040 A52 2.09790 0.00000 -0.00003 0.00007 0.00004 2.09794 A53 2.07475 0.00000 0.00002 -0.00005 -0.00003 2.07471 A54 2.09195 0.00000 0.00002 -0.00007 -0.00004 2.09190 A55 2.09854 0.00000 0.00002 -0.00005 -0.00003 2.09851 A56 2.09266 0.00000 -0.00004 0.00011 0.00008 2.09273 A57 2.09556 0.00002 0.00003 -0.00004 -0.00001 2.09555 A58 2.09735 -0.00003 0.00001 -0.00009 -0.00008 2.09727 A59 2.09028 0.00000 -0.00004 0.00013 0.00009 2.09036 A60 2.09223 -0.00001 0.00002 -0.00010 -0.00008 2.09216 A61 2.09250 0.00001 -0.00003 0.00011 0.00008 2.09258 A62 2.09845 0.00000 0.00001 -0.00001 0.00000 2.09844 A63 2.10991 0.00002 0.00002 0.00002 0.00003 2.10994 A64 2.08340 -0.00001 -0.00001 0.00002 0.00001 2.08341 A65 2.08984 -0.00001 0.00000 -0.00004 -0.00004 2.08980 A66 2.10459 0.00000 -0.00005 0.00015 0.00010 2.10470 A67 2.13966 -0.00001 0.00003 -0.00012 -0.00009 2.13957 A68 2.03887 0.00000 0.00002 -0.00004 -0.00002 2.03886 A69 2.09415 0.00000 -0.00002 0.00003 0.00001 2.09416 A70 2.09016 0.00001 0.00003 0.00000 0.00003 2.09019 A71 2.09887 -0.00001 -0.00001 -0.00003 -0.00004 2.09883 A72 2.06839 -0.00001 -0.00003 0.00001 -0.00002 2.06837 A73 2.07491 0.00001 -0.00002 0.00005 0.00004 2.07495 A74 2.13988 0.00000 0.00005 -0.00006 -0.00001 2.13987 A75 2.06077 0.00000 -0.00004 0.00005 0.00001 2.06078 A76 2.10138 0.00001 0.00005 -0.00004 0.00001 2.10139 A77 2.12104 0.00000 -0.00001 -0.00001 -0.00002 2.12102 A78 2.08069 0.00000 0.00003 -0.00005 -0.00002 2.08066 A79 2.12071 -0.00001 -0.00002 0.00000 -0.00002 2.12068 A80 2.08179 0.00000 -0.00001 0.00006 0.00005 2.08184 A81 2.08084 -0.00001 0.00003 -0.00012 -0.00009 2.08075 A82 2.05034 0.00002 0.00001 0.00004 0.00005 2.05039 A83 2.15201 0.00000 -0.00004 0.00007 0.00003 2.15204 A84 3.14250 -0.00012 -0.00107 -0.00110 -0.00217 3.14033 A85 3.14385 -0.00010 -0.00050 -0.00244 -0.00294 3.14091 D1 0.00128 -0.00002 -0.00041 0.00062 0.00021 0.00149 D2 3.11532 -0.00002 -0.00039 0.00027 -0.00011 3.11521 D3 0.00581 0.00002 0.00042 -0.00063 -0.00021 0.00560 D4 -3.11371 0.00000 0.00012 -0.00027 -0.00015 -3.11386 D5 1.26730 0.00001 -0.00021 0.00061 0.00040 1.26770 D6 -0.83403 0.00000 -0.00016 0.00050 0.00034 -0.83369 D7 -2.93315 -0.00002 -0.00022 0.00046 0.00024 -2.93291 D8 0.00041 0.00000 0.00007 -0.00017 -0.00010 0.00031 D9 3.12418 0.00000 -0.00042 0.00065 0.00023 3.12441 D10 -0.00111 0.00000 -0.00009 0.00012 0.00003 -0.00108 D11 -3.13277 0.00001 0.00008 0.00013 0.00020 -3.13257 D12 -3.12289 0.00000 0.00045 -0.00078 -0.00033 -3.12322 D13 0.02864 0.00001 0.00062 -0.00078 -0.00016 0.02848 D14 -1.54444 -0.00001 -0.00069 0.00141 0.00072 -1.54372 D15 2.59434 0.00001 -0.00073 0.00164 0.00091 2.59525 D16 0.55730 0.00001 -0.00075 0.00170 0.00095 0.55825 D17 1.57534 -0.00001 -0.00128 0.00240 0.00112 1.57646 D18 -0.56907 0.00000 -0.00132 0.00264 0.00131 -0.56775 D19 -2.60610 0.00001 -0.00135 0.00270 0.00135 -2.60475 D20 0.00041 0.00001 -0.00002 0.00016 0.00014 0.00054 D21 3.13439 0.00000 -0.00004 0.00011 0.00007 3.13445 D22 -0.00105 -0.00001 -0.00003 -0.00009 -0.00012 -0.00117 D23 -3.13489 0.00000 -0.00001 -0.00004 -0.00005 -3.13494 D24 0.00125 0.00000 0.00007 -0.00002 0.00005 0.00130 D25 3.13249 0.00000 -0.00010 -0.00003 -0.00013 3.13235 D26 -0.00804 0.00001 0.00028 -0.00042 -0.00014 -0.00818 D27 -3.12167 0.00001 0.00027 -0.00008 0.00019 -3.12149 D28 0.01282 0.00000 0.00005 -0.00008 -0.00003 0.01279 D29 -3.14118 0.00000 -0.00005 0.00013 0.00008 -3.14110 D30 0.93533 0.00000 -0.00049 0.00130 0.00081 0.93614 D31 3.04647 0.00003 -0.00043 0.00147 0.00104 3.04751 D32 -1.11756 0.00001 -0.00038 0.00107 0.00068 -1.11688 D33 3.06229 -0.00002 -0.00052 0.00114 0.00062 3.06290 D34 -1.10976 0.00001 -0.00046 0.00130 0.00084 -1.10892 D35 1.00940 -0.00001 -0.00042 0.00090 0.00048 1.00988 D36 -1.13527 -0.00001 -0.00033 0.00086 0.00053 -1.13474 D37 0.97587 0.00002 -0.00027 0.00102 0.00075 0.97662 D38 3.09503 0.00000 -0.00023 0.00063 0.00040 3.09542 D39 -1.05955 0.00000 -0.00043 0.00015 -0.00028 -1.05983 D40 1.07602 0.00000 -0.00041 0.00037 -0.00004 1.07597 D41 3.13989 0.00000 -0.00044 0.00021 -0.00023 3.13966 D42 3.11637 -0.00002 -0.00037 -0.00005 -0.00042 3.11595 D43 -1.03125 -0.00001 -0.00036 0.00017 -0.00018 -1.03143 D44 1.03263 -0.00002 -0.00039 0.00002 -0.00037 1.03226 D45 1.00367 0.00001 -0.00043 0.00046 0.00002 1.00370 D46 3.13923 0.00002 -0.00042 0.00068 0.00026 3.13950 D47 -1.08007 0.00001 -0.00045 0.00052 0.00008 -1.08000 D48 -0.00953 0.00002 0.00007 0.00036 0.00043 -0.00910 D49 -3.13885 0.00002 0.00023 0.00032 0.00055 -3.13830 D50 2.07225 0.00001 -0.00003 0.00050 0.00048 2.07273 D51 -1.05706 0.00001 0.00013 0.00046 0.00059 -1.05647 D52 -2.10499 -0.00002 -0.00004 0.00018 0.00014 -2.10485 D53 1.04888 -0.00001 0.00011 0.00014 0.00025 1.04913 D54 1.01045 0.00002 -0.00027 0.00045 0.00017 1.01062 D55 3.10472 0.00002 -0.00028 0.00052 0.00024 3.10496 D56 -1.08935 0.00001 -0.00027 0.00034 0.00007 -1.08928 D57 -1.13881 -0.00002 -0.00042 0.00042 0.00000 -1.13882 D58 0.95546 -0.00001 -0.00043 0.00049 0.00006 0.95552 D59 3.04457 -0.00002 -0.00042 0.00031 -0.00011 3.04446 D60 3.08438 0.00000 -0.00037 0.00053 0.00016 3.08454 D61 -1.10454 0.00001 -0.00037 0.00060 0.00022 -1.10431 D62 0.98458 0.00000 -0.00036 0.00042 0.00006 0.98464 D63 2.35873 -0.00001 0.00070 -0.00087 -0.00016 2.35856 D64 -0.81332 -0.00001 0.00072 -0.00124 -0.00052 -0.81384 D65 -1.76620 0.00001 0.00084 -0.00083 0.00001 -1.76619 D66 1.34494 0.00001 0.00086 -0.00121 -0.00034 1.34460 D67 0.29942 0.00000 0.00082 -0.00090 -0.00008 0.29934 D68 -2.87262 0.00000 0.00084 -0.00127 -0.00044 -2.87306 D69 -0.01157 -0.00001 -0.00036 0.00055 0.00019 -0.01139 D70 -3.13977 -0.00001 -0.00025 0.00031 0.00006 -3.13971 D71 3.10564 0.00000 -0.00003 0.00014 0.00012 3.10575 D72 -0.02256 0.00000 0.00009 -0.00009 -0.00001 -0.02257 D73 2.88018 0.00001 -0.00021 0.00062 0.00040 2.88058 D74 -0.26346 0.00001 -0.00021 0.00066 0.00045 -0.26301 D75 -0.27550 0.00000 -0.00033 0.00086 0.00053 -0.27497 D76 2.86405 0.00000 -0.00033 0.00090 0.00058 2.86463 D77 3.12990 0.00000 0.00001 0.00010 0.00011 3.13001 D78 -0.02959 0.00000 -0.00002 0.00020 0.00018 -0.02941 D79 -0.00968 0.00000 0.00000 0.00006 0.00006 -0.00962 D80 3.11402 0.00000 -0.00002 0.00015 0.00013 3.11415 D81 -3.13296 0.00000 0.00000 -0.00010 -0.00010 -3.13306 D82 0.00016 0.00000 0.00002 -0.00018 -0.00016 -0.00001 D83 0.00664 0.00000 0.00000 -0.00006 -0.00006 0.00658 D84 3.13976 0.00000 0.00002 -0.00014 -0.00012 3.13964 D85 0.00611 0.00000 -0.00001 -0.00004 -0.00005 0.00606 D86 3.13863 0.00000 -0.00002 0.00002 0.00001 3.13864 D87 -3.11783 0.00000 0.00002 -0.00014 -0.00012 -3.11794 D88 0.01470 0.00000 0.00001 -0.00007 -0.00006 0.01464 D89 3.13915 0.00000 -0.00002 0.00006 0.00004 3.13919 D90 0.00062 0.00000 0.00001 0.00002 0.00003 0.00065 D91 0.00660 0.00000 -0.00001 -0.00001 -0.00002 0.00658 D92 -3.13193 0.00000 0.00002 -0.00004 -0.00003 -3.13196 D93 3.14105 0.00000 0.00002 -0.00006 -0.00004 3.14101 D94 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D95 -0.00361 0.00000 0.00000 -0.00002 -0.00002 -0.00364 D96 3.14144 0.00000 -0.00003 0.00005 0.00002 3.14146 D97 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D98 -3.13317 0.00000 -0.00002 0.00012 0.00010 -3.13307 D99 3.13804 0.00000 0.00002 -0.00003 -0.00001 3.13803 D100 0.00495 0.00000 0.00000 0.00005 0.00005 0.00500 D101 -3.12998 0.00000 0.00009 -0.00004 0.00005 -3.12993 D102 0.01142 0.00001 0.00009 0.00013 0.00022 0.01164 D103 0.00003 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 D104 3.14143 0.00000 -0.00006 0.00017 0.00011 3.14153 D105 -0.00903 0.00000 -0.00019 0.00018 -0.00002 -0.00905 D106 3.13035 0.00000 -0.00007 0.00007 0.00001 3.13036 D107 -3.13878 0.00000 -0.00005 0.00014 0.00009 -3.13869 D108 0.00060 0.00001 0.00008 0.00004 0.00012 0.00072 D109 3.14108 0.00000 0.00000 0.00000 0.00000 3.14109 D110 -0.00060 0.00000 -0.00001 -0.00006 -0.00007 -0.00067 D111 -0.00032 0.00000 0.00001 -0.00018 -0.00017 -0.00048 D112 3.14119 -0.00001 0.00000 -0.00024 -0.00024 3.14095 D113 -3.14114 0.00000 0.00003 0.00004 0.00007 -3.14107 D114 0.00033 0.00000 0.00001 -0.00002 -0.00002 0.00031 D115 0.00054 0.00001 0.00004 0.00011 0.00015 0.00068 D116 -3.14118 0.00000 0.00002 0.00004 0.00006 -3.14112 D117 0.00008 0.00000 -0.00001 -0.00008 -0.00009 0.00000 D118 -3.14085 0.00000 0.00000 -0.00011 -0.00011 -3.14096 D119 -3.14138 0.00000 0.00001 -0.00001 0.00000 -3.14138 D120 0.00086 0.00000 0.00002 -0.00004 -0.00002 0.00084 D121 3.13876 0.00000 0.00007 -0.00009 -0.00002 3.13874 D122 -0.00067 0.00000 -0.00005 0.00001 -0.00004 -0.00071 D123 -0.00348 0.00000 0.00006 -0.00006 0.00000 -0.00347 D124 3.14029 0.00000 -0.00006 0.00004 -0.00002 3.14027 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.007174 0.000006 NO RMS Displacement 0.001327 0.000004 NO Predicted change in Energy=-3.952739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977976 7.977087 6.705600 2 9 0 -1.995872 10.822129 2.785990 3 9 0 2.383663 9.346435 -0.087589 4 8 0 1.104524 8.428291 4.465490 5 7 0 1.120971 11.242386 5.079983 6 7 0 2.156970 10.967871 5.920102 7 7 0 2.671475 12.717863 4.568036 8 7 0 -0.490057 7.368824 6.503411 9 7 0 3.757584 4.169231 12.010753 10 6 0 3.054960 11.877569 5.571259 11 6 0 1.450781 12.284923 4.286420 12 6 0 -0.097180 10.448743 5.108159 13 6 0 -0.042807 9.199436 4.170554 14 6 0 -1.346272 8.337011 4.377606 15 6 0 -1.368493 7.104312 3.449762 16 6 0 -1.470898 7.887848 5.814774 17 6 0 -2.190456 7.268514 8.069384 18 6 0 -0.869846 7.017038 7.789452 19 6 0 2.975043 4.652659 11.297105 20 6 0 0.118871 6.416580 8.702614 21 6 0 -0.123357 6.332649 10.085815 22 6 0 0.805881 5.753704 10.938584 23 6 0 2.011741 5.248321 10.420804 24 6 0 2.268984 5.333407 9.042023 25 6 0 1.330096 5.911737 8.197539 26 6 0 0.077571 9.648212 2.710696 27 6 0 1.191346 9.286994 1.944080 28 6 0 1.294303 9.712448 0.625676 29 6 0 0.324470 10.496391 0.014387 30 6 0 -0.791247 10.864448 0.765556 31 6 0 -0.891459 10.438769 2.082879 32 1 0 4.016634 11.941125 6.062065 33 1 0 0.781935 12.690997 3.541279 34 1 0 0.934078 7.988012 5.322244 35 1 0 -2.205568 8.969108 4.141808 36 1 0 -2.740895 7.062738 8.975248 37 1 0 -1.038061 6.737182 10.505024 38 1 0 0.609008 5.697289 12.003350 39 1 0 3.198236 4.944467 8.640552 40 1 0 1.527219 5.969044 7.133857 41 1 0 1.969510 8.676542 2.382104 42 1 0 0.441060 10.807929 -1.017060 43 1 0 -1.581812 11.474624 0.343971 44 1 0 -0.935013 11.090886 4.834703 45 1 0 -0.229967 10.124346 6.140400 46 1 0 -0.487971 6.481949 3.623255 47 1 0 -2.262511 6.504656 3.639029 48 1 0 -1.378556 7.410285 2.401230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941876 0.000000 3 F 8.761832 5.442008 0.000000 4 O 4.678513 4.261882 4.817646 0.000000 5 N 5.486909 3.892779 5.647373 2.880452 0.000000 6 N 5.994119 5.204805 6.226780 3.110145 1.361782 7 N 7.678569 5.343559 5.755363 4.567962 2.200724 8 N 2.569164 5.292638 7.457244 2.796119 4.430129 9 N 9.381481 12.745963 13.231061 9.061419 10.247771 10 C 7.273019 5.863667 6.235370 4.113933 2.094069 11 C 6.635042 4.033668 5.351349 3.876283 1.351074 12 C 4.118239 3.022734 5.862206 2.437077 1.454150 13 C 4.066426 2.892164 4.903177 1.413514 2.520929 14 C 2.865583 3.021760 5.905024 2.454069 3.875800 15 C 3.735326 3.828363 5.623045 2.983360 5.096931 16 C 1.752946 4.249604 7.198819 2.957270 4.302398 17 C 1.726896 6.370267 9.580007 5.018967 5.974423 18 C 2.557468 6.386023 8.835111 4.115641 5.399828 19 C 8.220229 11.628046 12.328525 8.026531 9.247415 20 C 4.001713 7.673815 9.538396 4.792881 6.116867 21 C 4.720050 8.772069 10.902577 6.122700 7.121251 22 C 6.097471 10.000177 11.703572 7.010246 8.034184 23 C 6.793098 10.267360 11.285353 6.811829 8.077540 24 C 6.322856 9.351632 9.973332 5.646143 7.206367 25 C 5.005101 8.028629 9.030532 4.506897 6.178892 26 C 5.299839 2.383887 3.638616 2.371106 3.040328 27 C 6.463063 3.636456 2.356444 2.665036 3.696269 28 C 7.630815 4.089450 1.352559 4.053301 4.712919 29 C 7.875619 3.629308 2.360735 4.969691 5.181813 30 C 6.957210 2.352672 3.621087 4.818539 4.734311 31 C 5.637640 1.364206 4.078057 3.701730 3.698420 32 H 8.065501 6.937943 6.871482 4.834195 3.136493 33 H 6.809611 3.432105 5.188479 4.373659 2.140334 34 H 4.149453 4.800980 5.763063 0.978225 3.268726 35 H 2.855478 2.305624 6.252296 3.369564 4.136886 36 H 2.458362 7.279766 10.658864 6.081932 6.896126 37 H 4.442550 8.785652 11.433277 6.627706 7.374913 38 H 6.791913 10.863200 12.753684 8.032636 8.884999 39 H 7.147476 9.787828 9.809245 5.826818 7.527049 40 H 4.951002 7.407331 8.018076 3.653320 5.673761 41 H 6.607532 4.526690 2.592231 2.269433 3.818655 42 H 8.907467 4.516861 2.602611 6.013420 6.150201 43 H 7.392725 2.561377 4.521109 5.786490 5.457910 44 H 4.167697 2.322687 6.187541 3.374232 2.076098 45 H 3.532948 3.854528 6.798827 2.731811 2.049275 46 H 4.235141 4.670325 5.497446 2.652102 5.231874 47 H 3.476176 4.409007 6.599267 3.964888 5.997531 48 H 4.626771 3.488524 4.908888 3.385733 5.301730 6 7 8 9 10 6 N 0.000000 7 N 2.270521 0.000000 8 N 4.505568 6.507932 0.000000 9 N 9.267119 11.386517 7.655760 0.000000 10 C 1.325001 1.363675 5.810752 10.068726 0.000000 11 C 2.214101 1.325457 5.731487 11.439017 2.095265 12 C 2.451517 3.620232 3.403966 10.096399 3.491703 13 C 3.320738 4.461462 2.998899 10.060550 4.327878 14 C 4.644720 5.947303 2.487878 10.083882 5.773318 15 C 5.784337 7.005985 3.188477 10.401054 6.844828 16 C 4.760154 6.484031 1.306008 8.919377 6.038259 17 C 6.099572 8.098964 2.313805 7.779404 7.416092 18 C 5.316500 7.444319 1.386325 6.880588 6.629423 19 C 8.334466 10.508094 6.508761 1.164202 9.219058 20 C 5.710558 7.957178 2.472661 5.406903 6.946107 21 C 6.636139 8.889765 3.747232 4.842258 7.824899 22 C 7.361939 9.621009 4.894775 3.517478 8.447973 23 C 7.279469 9.512318 5.108962 2.596216 8.279693 24 C 6.442525 8.643422 4.266120 3.519175 7.449162 25 C 5.606687 7.829172 2.882036 4.844546 6.742674 26 C 4.045452 4.427279 4.461222 11.404069 4.692302 27 C 4.423407 4.565829 5.224365 11.580802 4.831208 28 C 5.509195 5.145029 6.574518 12.900193 5.678596 29 C 6.201436 5.583823 7.249314 13.990425 6.343662 30 C 5.939026 5.466667 6.725555 13.855405 6.238150 31 C 4.929214 4.905586 5.396924 12.628673 5.460144 32 H 2.103741 2.155203 6.435137 9.790624 1.081549 33 H 3.243252 2.150654 6.222356 12.377680 3.154224 34 H 3.276044 5.094984 1.951079 8.203135 4.437207 35 H 5.117530 6.166066 3.328822 10.978083 6.178643 36 H 6.969438 8.983190 3.357073 7.734139 8.268113 37 H 7.009170 9.207443 4.088054 5.644449 8.216960 38 H 8.196410 10.431976 5.852461 3.499793 9.249343 39 H 6.690776 8.791391 4.903915 3.503158 7.583468 40 H 5.182476 7.310220 2.535005 5.656674 6.299712 41 H 4.219331 4.647938 4.974412 10.780721 4.647094 42 H 7.148016 6.309984 8.321773 14.993183 7.168162 43 H 6.732646 6.121995 7.482528 14.764543 6.999040 44 H 3.279265 3.965466 4.103209 11.019323 4.132950 45 H 2.541168 4.197264 2.791474 9.264179 3.766757 46 H 5.691635 7.054171 3.013610 9.681091 6.742388 47 H 6.682469 7.988192 3.477508 10.572678 7.802385 48 H 6.126893 7.019129 4.197503 11.367818 7.047111 11 12 13 14 15 11 C 0.000000 12 C 2.538306 0.000000 13 C 3.429936 1.562955 0.000000 14 C 4.839198 2.559952 1.576600 0.000000 15 C 5.957100 3.943570 2.581962 1.543028 0.000000 16 C 5.496030 2.990751 2.542276 1.510871 2.493531 17 C 7.261804 4.823331 4.851983 3.934915 4.695050 18 C 6.738484 4.423003 4.306192 3.689174 4.369117 19 C 10.474948 9.018659 8.975987 8.951407 9.298263 20 C 7.464195 5.406027 5.320714 4.953826 5.502516 21 C 8.458159 6.459100 6.573832 6.172247 6.795809 22 C 9.344731 7.540077 7.641961 7.372358 7.914196 23 C 9.351958 7.727622 7.674510 7.572087 7.966562 24 C 8.462198 6.873186 6.634891 6.621820 6.902226 25 C 7.478564 5.671491 5.376843 5.257070 5.589813 26 C 3.364649 2.533618 1.532017 2.554441 3.018070 27 C 3.813325 3.608512 2.547153 3.641980 3.685641 28 C 4.476959 4.750896 3.823245 4.789723 4.676358 29 C 4.766308 5.111416 4.369291 5.147035 5.116065 30 C 4.409187 4.417323 3.863475 4.443298 4.655835 31 C 3.708096 3.127827 2.571875 3.144839 3.635180 32 H 3.139222 4.478907 5.251070 6.677410 7.695355 33 H 1.080503 2.873266 3.642414 4.917917 5.986966 34 H 4.450097 2.676663 1.936038 2.492817 3.096602 35 H 4.938060 2.751083 2.175181 1.092492 2.158029 36 H 8.174747 5.780021 5.910182 4.970620 5.693524 37 H 8.697287 6.617181 6.868678 6.340323 7.072531 38 H 10.181184 8.403492 8.604801 8.303206 8.891237 39 H 8.711737 7.323566 6.970654 7.094689 7.243221 40 H 6.928497 5.177821 4.656349 4.632617 4.821467 41 H 4.112896 3.852698 2.742516 3.884806 3.841102 42 H 5.597138 6.159304 5.452771 6.196968 6.078138 43 H 5.039456 5.094512 4.710388 5.115693 5.365732 44 H 2.723665 1.090454 2.194244 2.821684 4.242492 45 H 3.306093 1.090132 2.184211 2.747389 4.201949 46 H 6.154109 4.253600 2.807569 2.178756 1.092133 47 H 6.900663 4.733163 3.531493 2.177731 1.093013 48 H 5.943163 4.266335 2.848823 2.183099 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446345 0.000000 18 C 2.240297 1.373176 0.000000 19 C 7.764586 6.628971 5.716388 0.000000 20 C 3.609933 2.541607 1.473762 4.242702 0.000000 21 C 4.740918 3.035579 2.509764 3.726885 1.406756 22 C 5.999310 4.416446 3.784323 2.458882 2.431244 23 C 6.349125 5.221956 4.284381 1.432015 2.810688 24 C 5.561207 4.957547 3.775686 2.459133 2.431347 25 C 4.174704 3.775123 2.495590 3.728061 1.406070 26 C 3.889980 6.286689 5.797797 10.347817 6.807954 27 C 4.901778 7.282184 6.600727 10.589510 7.420732 28 C 6.156480 8.574681 7.954148 11.929198 8.802347 29 C 6.608504 9.034767 8.601391 12.979771 9.600646 30 C 5.900566 8.260414 8.008987 12.793936 9.143781 31 C 4.557410 6.897547 6.653848 11.546899 7.811508 32 H 6.826655 8.024375 7.148999 9.033952 7.258488 33 H 5.771852 7.664344 7.277992 11.383209 8.151524 34 H 2.456935 4.222224 3.206876 7.140664 3.815870 35 H 2.123130 4.279965 4.347418 9.832026 5.720085 36 H 3.504611 1.079776 2.215632 6.623553 2.944505 37 H 4.848693 2.746392 2.735131 4.591038 2.165632 38 H 6.886438 5.077582 4.656789 2.681073 3.413572 39 H 6.200752 5.896222 4.644267 2.681836 3.413716 40 H 3.796116 4.047832 2.697039 4.600185 2.155164 41 H 4.923583 7.185612 6.328927 9.832598 6.962840 42 H 7.671794 10.100287 9.676983 13.998110 10.670511 43 H 6.542703 8.817246 8.707019 13.684857 9.916806 44 H 3.392221 5.162347 5.032994 9.924815 6.157966 45 H 2.578345 3.964880 3.575498 8.173314 4.520416 46 H 2.783065 4.825474 4.217742 8.615495 5.115898 47 H 2.696987 4.496300 4.407728 9.460867 5.596305 48 H 3.448024 5.727761 5.426450 10.280803 6.552646 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.417980 1.406274 0.000000 24 C 2.794867 2.431926 1.405152 0.000000 25 C 2.419767 2.795192 2.418195 1.388931 0.000000 26 C 8.088616 9.132129 9.085473 7.969036 6.755407 27 C 8.760391 9.671289 9.425433 8.195911 7.107557 28 C 10.145296 11.057408 10.788312 9.537342 8.472296 29 C 10.907380 11.919014 11.776359 10.579968 9.433679 30 C 10.385110 11.496131 11.516138 10.414285 9.179533 31 C 9.027579 10.161413 10.241598 9.191453 7.925806 32 H 8.048918 8.507264 8.234793 7.456297 6.937669 33 H 9.169465 10.141337 10.209491 9.306107 8.242549 34 H 5.152670 6.045812 5.887494 4.760846 3.568623 35 H 6.827718 8.099618 8.429457 7.566508 6.188489 36 H 2.935626 4.260033 5.288600 5.300372 4.301465 37 H 1.084467 2.134321 3.394863 3.879112 3.407934 38 H 2.148716 1.084283 2.161871 3.414292 3.879452 39 H 3.879280 3.414554 2.160878 1.084418 2.149842 40 H 3.401568 3.878485 3.399739 2.143676 1.083310 41 H 8.319921 9.116489 8.739290 7.457932 6.470880 42 H 11.984178 12.985211 12.814094 11.597278 10.472436 43 H 11.111729 12.275009 12.378330 11.322513 10.055022 44 H 7.132586 8.292984 8.603688 7.817653 6.577459 45 H 5.473082 6.572523 6.864600 6.133292 4.940819 46 H 6.474559 7.464478 7.346909 6.187325 4.955258 47 H 6.794602 7.953770 8.114191 7.148330 5.834243 48 H 7.860640 8.966740 8.971163 7.856086 6.571121 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414927 1.389172 0.000000 29 C 2.837330 2.436765 1.388818 0.000000 30 C 2.453089 2.794272 2.386669 1.394470 0.000000 31 C 1.399341 2.384099 2.725535 2.400096 1.388015 32 H 5.657327 5.655482 6.475524 7.231441 7.233808 33 H 3.231801 3.782314 4.199407 4.179059 3.676388 34 H 3.210927 3.628434 5.016093 5.902281 5.658095 35 H 2.778847 4.058335 5.016457 5.076346 4.122098 36 H 7.339826 8.357462 9.644643 10.073900 9.254900 37 H 8.394658 9.206604 10.577979 11.226824 10.580760 38 H 10.111659 10.696449 12.084809 12.916948 12.447822 39 H 8.187000 8.229696 9.518238 10.653314 10.629098 40 H 5.933137 6.168905 7.511574 8.522342 8.360355 41 H 2.152103 1.081691 2.148033 3.409411 3.875815 42 H 3.920871 3.412407 2.150973 1.083759 2.167832 43 H 3.419170 3.877690 3.384769 2.167829 1.083994 44 H 2.760079 4.016358 4.958412 5.017486 4.077977 45 H 3.476227 4.508923 5.736309 6.162292 5.454515 46 H 3.343325 3.675324 4.753746 5.458912 5.240679 47 H 4.027373 4.747987 5.658724 5.980338 5.424873 48 H 2.687823 3.214874 3.949269 4.256919 3.866730 31 32 33 34 35 31 C 0.000000 32 H 6.494643 0.000000 33 H 3.162232 4.168927 0.000000 34 H 4.453345 5.067208 5.031208 0.000000 35 H 2.850609 7.157938 4.810225 3.494761 0.000000 36 H 7.894476 8.828901 8.579957 5.263649 5.223310 37 H 9.200857 8.507105 9.340987 5.684639 6.843616 38 H 11.097242 9.268024 10.979458 7.070379 8.968304 39 H 9.482407 7.501439 9.583832 5.039916 8.101700 40 H 7.165252 6.558329 7.658115 2.776687 5.646809 41 H 3.373444 5.328258 4.343947 3.192274 4.540202 42 H 3.394335 8.011422 4.943743 6.955701 6.082748 43 H 2.138547 8.016036 4.158082 6.577946 4.592412 44 H 2.828372 5.171860 2.679778 3.655000 2.568336 45 H 4.123095 4.619572 3.790392 2.566769 3.038411 46 H 4.265206 7.486111 6.338111 2.678994 3.066757 47 H 4.447317 8.651819 6.895580 3.905347 2.515861 48 H 3.083881 7.939666 5.818363 3.770194 2.478606 36 37 38 39 40 36 H 0.000000 37 H 2.312108 0.000000 38 H 4.717595 2.457478 0.000000 39 H 6.314458 4.963496 4.310366 0.000000 40 H 4.775321 4.305283 4.962754 2.472283 0.000000 41 H 8.262072 8.876285 10.163429 7.389609 5.486832 42 H 11.135418 12.309232 13.988493 11.629776 9.541069 43 H 9.762539 11.224350 13.195394 11.589870 9.277934 44 H 6.052380 7.149678 9.102988 8.327467 6.130413 45 H 4.869761 5.583532 7.394383 6.695856 4.619653 46 H 5.835822 6.908436 8.487936 6.412897 4.080244 47 H 5.386608 6.978197 8.880278 7.567641 5.182930 48 H 6.722683 8.138825 9.954168 8.121356 5.737461 41 42 43 44 45 41 H 0.000000 42 H 4.293400 0.000000 43 H 4.959349 2.527628 0.000000 44 H 4.503393 6.018037 4.553271 0.000000 45 H 4.588968 7.221274 6.103223 1.770913 0.000000 46 H 3.520782 6.411686 6.072643 4.786413 4.435046 47 H 4.920057 6.892505 6.001778 4.921929 4.846673 48 H 3.579570 5.151669 4.559877 4.434562 4.760963 46 47 48 46 H 0.000000 47 H 1.774756 0.000000 48 H 1.774343 1.770222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270003 0.0712543 0.0648143 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1798958316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000306 -0.000117 0.000396 Rot= 1.000000 0.000012 0.000003 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3606 1039. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2621 2529. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221659 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005559 0.000044868 0.000024799 2 9 -0.000001604 0.000001875 -0.000021630 3 9 0.000035762 -0.000011813 -0.000022975 4 8 0.000011449 0.000003339 -0.000043896 5 7 -0.000009538 0.000050868 -0.000017636 6 7 0.000012742 0.000000030 -0.000000933 7 7 0.000035365 0.000016851 -0.000005524 8 7 -0.000034877 0.000025469 0.000017321 9 7 -0.000003140 -0.000053156 -0.000031658 10 6 -0.000012403 -0.000018717 0.000011034 11 6 -0.000020012 -0.000045778 0.000021544 12 6 -0.000012095 -0.000045021 0.000011614 13 6 -0.000041012 0.000025137 -0.000023738 14 6 -0.000005694 -0.000006146 -0.000002259 15 6 0.000005157 0.000011085 0.000009317 16 6 0.000065409 -0.000065537 -0.000015040 17 6 -0.000010037 -0.000028951 -0.000046110 18 6 0.000027352 0.000009771 0.000025525 19 6 0.000012876 0.000090755 0.000072418 20 6 0.000009164 0.000001633 -0.000015115 21 6 0.000005768 0.000002609 -0.000034177 22 6 0.000032443 -0.000022505 0.000000376 23 6 -0.000008287 -0.000039721 -0.000031846 24 6 -0.000005329 -0.000013247 0.000020939 25 6 -0.000041739 0.000025110 0.000013262 26 6 -0.000002044 -0.000018714 0.000015173 27 6 0.000005106 0.000000333 -0.000005121 28 6 -0.000050381 0.000015298 0.000043022 29 6 0.000020208 -0.000011434 -0.000010678 30 6 0.000002491 -0.000002609 0.000005141 31 6 -0.000010757 0.000012344 0.000034458 32 1 0.000010400 0.000002802 -0.000000656 33 1 -0.000011109 0.000005548 -0.000003498 34 1 -0.000004170 0.000005013 0.000007164 35 1 0.000002951 0.000024707 -0.000001129 36 1 -0.000007317 0.000001043 0.000003909 37 1 -0.000006524 0.000001121 0.000002005 38 1 0.000005622 -0.000005537 0.000000622 39 1 -0.000003771 -0.000002130 0.000003633 40 1 -0.000003505 0.000003076 -0.000010622 41 1 0.000007591 -0.000007501 -0.000000650 42 1 -0.000003018 0.000003628 -0.000004087 43 1 -0.000003924 0.000005168 -0.000002771 44 1 0.000014578 0.000015193 -0.000011065 45 1 0.000011185 0.000004355 0.000016853 46 1 0.000005401 -0.000007129 -0.000000656 47 1 -0.000016859 -0.000010451 0.000004309 48 1 -0.000004316 0.000007068 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090755 RMS 0.000022578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000088476 RMS 0.000014416 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.71D-07 DEPred=-3.95D-07 R= 4.33D-01 Trust test= 4.33D-01 RLast= 5.52D-03 DXMaxT set to 1.31D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00177 0.00232 0.00359 0.00681 0.00880 Eigenvalues --- 0.00902 0.01084 0.01214 0.01525 0.01562 Eigenvalues --- 0.01737 0.01798 0.01921 0.02009 0.02022 Eigenvalues --- 0.02084 0.02093 0.02119 0.02127 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02299 0.02393 0.02441 0.02484 0.02778 Eigenvalues --- 0.03182 0.04351 0.04417 0.05040 0.05388 Eigenvalues --- 0.05493 0.05563 0.05840 0.06033 0.06527 Eigenvalues --- 0.07125 0.08026 0.08325 0.09710 0.12729 Eigenvalues --- 0.15508 0.15837 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16021 0.16112 0.16795 0.17704 Eigenvalues --- 0.18307 0.19087 0.20281 0.22026 0.22088 Eigenvalues --- 0.22395 0.22803 0.23038 0.23466 0.23698 Eigenvalues --- 0.23807 0.24359 0.24628 0.24882 0.24945 Eigenvalues --- 0.25000 0.25009 0.25027 0.25699 0.25939 Eigenvalues --- 0.26736 0.28173 0.28406 0.28592 0.29318 Eigenvalues --- 0.29954 0.31747 0.32006 0.34290 0.34357 Eigenvalues --- 0.34498 0.34574 0.34842 0.34997 0.35220 Eigenvalues --- 0.35284 0.35362 0.35387 0.35427 0.35473 Eigenvalues --- 0.35556 0.35697 0.35807 0.35935 0.36072 Eigenvalues --- 0.36961 0.38121 0.40568 0.41144 0.41865 Eigenvalues --- 0.42431 0.42679 0.44576 0.44812 0.45226 Eigenvalues --- 0.46031 0.46106 0.46246 0.46364 0.46763 Eigenvalues --- 0.47122 0.47516 0.48376 0.49418 0.50628 Eigenvalues --- 0.51313 0.51852 0.52730 0.54277 0.58427 Eigenvalues --- 0.61703 0.63519 1.25151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.24718370D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56198 0.30091 0.06912 0.03271 0.03527 Iteration 1 RMS(Cart)= 0.00076524 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31259 0.00001 0.00004 0.00000 0.00005 3.31263 R2 3.26336 -0.00001 0.00002 -0.00007 -0.00005 3.26331 R3 2.57798 -0.00001 0.00000 -0.00004 -0.00003 2.57794 R4 2.55597 0.00004 0.00000 0.00008 0.00008 2.55605 R5 2.67115 -0.00001 -0.00005 0.00011 0.00006 2.67122 R6 1.84858 0.00000 0.00007 -0.00009 -0.00002 1.84856 R7 2.57340 0.00001 0.00002 0.00000 0.00002 2.57341 R8 2.55316 -0.00003 -0.00002 -0.00004 -0.00006 2.55310 R9 2.74795 0.00000 -0.00005 0.00009 0.00004 2.74798 R10 2.50389 -0.00001 0.00001 -0.00002 -0.00001 2.50388 R11 2.57697 0.00001 -0.00004 0.00007 0.00003 2.57700 R12 2.50475 0.00003 0.00000 0.00006 0.00006 2.50481 R13 2.46800 -0.00002 -0.00005 0.00003 -0.00002 2.46798 R14 2.61977 0.00000 0.00000 0.00001 0.00001 2.61978 R15 2.20002 0.00000 -0.00002 0.00004 0.00001 2.20004 R16 2.04383 0.00001 0.00002 -0.00002 0.00001 2.04384 R17 2.04186 0.00001 0.00003 -0.00003 0.00001 2.04186 R18 2.95356 0.00001 -0.00001 0.00003 0.00002 2.95357 R19 2.06066 0.00000 0.00005 -0.00006 -0.00001 2.06065 R20 2.06005 0.00001 0.00004 -0.00003 0.00000 2.06005 R21 2.97934 -0.00002 -0.00014 0.00012 -0.00002 2.97932 R22 2.89509 -0.00003 -0.00003 -0.00003 -0.00006 2.89503 R23 2.91590 0.00000 0.00003 -0.00004 -0.00001 2.91589 R24 2.85513 0.00001 0.00001 0.00000 0.00001 2.85515 R25 2.06451 0.00001 0.00005 -0.00005 0.00001 2.06452 R26 2.06383 0.00001 0.00004 -0.00003 0.00001 2.06384 R27 2.06550 0.00002 0.00005 -0.00004 0.00001 2.06551 R28 2.06416 0.00000 0.00004 -0.00005 -0.00002 2.06415 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00001 0.00003 -0.00003 0.00000 2.04048 R31 2.78501 0.00000 -0.00002 0.00002 0.00000 2.78500 R32 2.70612 0.00002 0.00005 -0.00004 0.00001 2.70612 R33 2.65838 -0.00001 -0.00003 0.00002 -0.00001 2.65838 R34 2.65709 -0.00004 -0.00005 0.00001 -0.00004 2.65705 R35 2.62248 0.00003 0.00001 0.00003 0.00004 2.62253 R36 2.04935 0.00001 0.00004 -0.00005 0.00000 2.04934 R37 2.65747 -0.00003 -0.00003 0.00000 -0.00003 2.65744 R38 2.04900 0.00000 0.00003 -0.00004 -0.00001 2.04898 R39 2.65535 -0.00001 -0.00002 0.00001 -0.00001 2.65534 R40 2.62470 0.00003 0.00002 0.00002 0.00004 2.62474 R41 2.04925 0.00000 0.00002 -0.00004 -0.00002 2.04923 R42 2.04716 0.00001 0.00003 -0.00002 0.00001 2.04717 R43 2.64472 0.00001 0.00000 0.00002 0.00002 2.64474 R44 2.64437 0.00001 0.00002 -0.00003 -0.00001 2.64436 R45 2.62516 -0.00002 0.00000 -0.00003 -0.00003 2.62512 R46 2.04410 0.00001 0.00001 0.00001 0.00001 2.04411 R47 2.62448 -0.00001 -0.00002 0.00001 -0.00001 2.62447 R48 2.63517 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04801 0.00000 0.00001 -0.00001 0.00000 2.04801 R50 2.62297 0.00001 0.00000 0.00003 0.00002 2.62299 R51 2.04845 0.00001 0.00003 -0.00003 0.00000 2.04845 A1 1.55917 0.00000 -0.00001 -0.00002 -0.00003 1.55914 A2 1.86174 -0.00001 -0.00009 0.00014 0.00005 1.86179 A3 1.90943 0.00000 -0.00002 0.00003 0.00001 1.90944 A4 2.11218 0.00000 -0.00004 -0.00001 -0.00004 2.11214 A5 2.26142 0.00000 0.00005 -0.00002 0.00003 2.26144 A6 1.78725 0.00000 0.00001 0.00000 0.00000 1.78726 A7 1.78649 -0.00001 0.00002 -0.00004 -0.00002 1.78647 A8 1.96518 0.00001 0.00003 -0.00001 0.00002 1.96520 A9 2.01104 0.00000 -0.00001 0.00001 0.00000 2.01104 A10 2.12173 0.00001 0.00002 0.00000 0.00002 2.12175 A11 2.15039 -0.00001 -0.00001 -0.00001 -0.00002 2.15037 A12 1.93057 0.00000 0.00000 0.00000 0.00001 1.93058 A13 2.14593 -0.00001 0.00006 -0.00011 -0.00004 2.14588 A14 2.20664 0.00000 -0.00007 0.00010 0.00004 2.20667 A15 1.97739 0.00001 -0.00004 0.00004 0.00000 1.97739 A16 1.89377 -0.00002 0.00002 -0.00015 -0.00013 1.89364 A17 1.85751 -0.00001 -0.00012 0.00010 -0.00002 1.85749 A18 1.92516 0.00000 0.00007 -0.00008 -0.00001 1.92515 A19 1.91178 0.00001 -0.00001 0.00010 0.00010 1.91188 A20 1.89558 0.00001 0.00007 -0.00001 0.00006 1.89564 A21 1.91680 0.00001 -0.00004 0.00004 0.00000 1.91680 A22 1.92329 0.00001 -0.00003 0.00010 0.00008 1.92337 A23 1.87010 -0.00003 -0.00012 0.00001 -0.00011 1.86999 A24 1.90678 -0.00002 0.00000 -0.00004 -0.00004 1.90674 A25 1.91795 0.00002 0.00013 -0.00011 0.00001 1.91796 A26 1.92873 0.00001 0.00006 0.00001 0.00007 1.92880 A27 1.94974 0.00001 0.00003 0.00005 0.00008 1.94981 A28 1.93450 0.00001 0.00004 0.00003 0.00007 1.93457 A29 1.88120 -0.00002 -0.00007 -0.00005 -0.00012 1.88109 A30 1.91059 -0.00002 -0.00012 0.00011 0.00000 1.91059 A31 1.89770 0.00001 0.00004 -0.00002 0.00002 1.89772 A32 1.88855 0.00000 0.00008 -0.00013 -0.00005 1.88849 A33 1.92636 0.00001 -0.00007 0.00013 0.00006 1.92642 A34 1.92404 0.00000 0.00006 -0.00008 -0.00002 1.92402 A35 1.93218 -0.00001 0.00003 -0.00009 -0.00005 1.93213 A36 1.89580 0.00000 -0.00002 0.00002 0.00000 1.89580 A37 1.89605 0.00000 -0.00002 0.00005 0.00003 1.89607 A38 1.88848 0.00000 0.00002 -0.00004 -0.00002 1.88846 A39 1.98008 0.00000 -0.00001 0.00001 0.00000 1.98009 A40 2.14026 -0.00005 -0.00005 -0.00014 -0.00019 2.14007 A41 2.16248 0.00006 0.00007 0.00013 0.00020 2.16268 A42 1.93128 0.00001 0.00000 0.00006 0.00005 1.93133 A43 2.10396 -0.00001 0.00003 -0.00008 -0.00005 2.10391 A44 2.24770 0.00000 -0.00002 0.00003 0.00001 2.24770 A45 1.98899 -0.00002 -0.00001 -0.00004 -0.00005 1.98894 A46 2.08793 0.00000 -0.00002 0.00005 0.00003 2.08796 A47 2.20620 0.00001 0.00003 -0.00001 0.00002 2.20622 A48 2.11534 0.00001 0.00002 0.00000 0.00002 2.11536 A49 2.09628 0.00000 0.00000 0.00002 0.00002 2.09629 A50 2.07157 -0.00001 -0.00002 -0.00002 -0.00004 2.07153 A51 2.11040 0.00001 0.00001 0.00001 0.00002 2.11042 A52 2.09794 -0.00001 -0.00003 0.00003 -0.00001 2.09793 A53 2.07471 0.00000 0.00002 -0.00004 -0.00001 2.07470 A54 2.09190 0.00001 0.00003 -0.00003 0.00000 2.09191 A55 2.09851 0.00000 0.00003 -0.00002 0.00001 2.09852 A56 2.09273 -0.00001 -0.00006 0.00005 -0.00001 2.09272 A57 2.09555 -0.00001 0.00002 -0.00003 0.00000 2.09554 A58 2.09727 0.00002 0.00005 -0.00002 0.00002 2.09729 A59 2.09036 -0.00002 -0.00007 0.00005 -0.00002 2.09035 A60 2.09216 0.00001 0.00005 -0.00005 0.00000 2.09216 A61 2.09258 -0.00001 -0.00006 0.00005 0.00000 2.09258 A62 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A63 2.10994 0.00001 -0.00001 0.00003 0.00003 2.10997 A64 2.08341 -0.00001 -0.00001 -0.00001 -0.00002 2.08339 A65 2.08980 0.00000 0.00002 -0.00003 0.00000 2.08980 A66 2.10470 -0.00006 -0.00006 -0.00001 -0.00007 2.10462 A67 2.13957 0.00005 0.00004 0.00002 0.00006 2.13963 A68 2.03886 0.00000 0.00002 -0.00001 0.00001 2.03886 A69 2.09416 0.00000 -0.00001 0.00002 0.00000 2.09417 A70 2.09019 0.00000 0.00000 0.00003 0.00003 2.09022 A71 2.09883 -0.00001 0.00001 -0.00005 -0.00004 2.09880 A72 2.06837 0.00000 0.00000 -0.00002 -0.00002 2.06835 A73 2.07495 0.00000 -0.00002 0.00003 0.00001 2.07496 A74 2.13987 0.00001 0.00002 -0.00001 0.00001 2.13988 A75 2.06078 -0.00001 -0.00002 0.00000 -0.00002 2.06076 A76 2.10139 0.00001 0.00001 0.00002 0.00003 2.10142 A77 2.12102 0.00000 0.00001 -0.00002 -0.00001 2.12101 A78 2.08066 0.00001 0.00002 0.00000 0.00002 2.08069 A79 2.12068 -0.00001 0.00001 -0.00003 -0.00003 2.12066 A80 2.08184 0.00000 -0.00003 0.00003 0.00000 2.08184 A81 2.08075 0.00003 0.00005 -0.00001 0.00004 2.08079 A82 2.05039 -0.00001 -0.00001 0.00001 -0.00001 2.05038 A83 2.15204 -0.00002 -0.00003 0.00000 -0.00003 2.15201 A84 3.14033 0.00007 0.00062 0.00022 0.00084 3.14117 A85 3.14091 0.00009 0.00109 0.00050 0.00160 3.14250 D1 0.00149 -0.00003 -0.00018 -0.00054 -0.00072 0.00077 D2 3.11521 -0.00002 -0.00007 -0.00045 -0.00052 3.11470 D3 0.00560 0.00003 0.00019 0.00053 0.00072 0.00632 D4 -3.11386 0.00001 0.00009 0.00011 0.00019 -3.11367 D5 1.26770 -0.00001 -0.00038 0.00017 -0.00021 1.26749 D6 -0.83369 0.00000 -0.00034 0.00013 -0.00021 -0.83390 D7 -2.93291 0.00000 -0.00033 0.00006 -0.00026 -2.93318 D8 0.00031 0.00000 0.00007 -0.00005 0.00001 0.00033 D9 3.12441 0.00000 -0.00029 0.00008 -0.00021 3.12420 D10 -0.00108 0.00000 -0.00006 0.00003 -0.00002 -0.00110 D11 -3.13257 0.00000 -0.00007 0.00019 0.00011 -3.13246 D12 -3.12322 0.00000 0.00034 -0.00012 0.00022 -3.12300 D13 0.02848 0.00000 0.00032 0.00003 0.00036 0.02884 D14 -1.54372 0.00000 -0.00066 0.00061 -0.00005 -1.54377 D15 2.59525 0.00000 -0.00074 0.00079 0.00006 2.59531 D16 0.55825 0.00001 -0.00077 0.00083 0.00006 0.55831 D17 1.57646 0.00000 -0.00110 0.00077 -0.00032 1.57614 D18 -0.56775 0.00000 -0.00118 0.00096 -0.00021 -0.56797 D19 -2.60475 0.00000 -0.00121 0.00099 -0.00021 -2.60497 D20 0.00054 0.00000 -0.00006 0.00006 0.00000 0.00054 D21 3.13445 0.00000 -0.00005 0.00005 0.00000 3.13445 D22 -0.00117 0.00000 0.00003 -0.00004 -0.00001 -0.00118 D23 -3.13494 0.00000 0.00002 -0.00003 -0.00001 -3.13495 D24 0.00130 0.00000 0.00002 0.00001 0.00002 0.00132 D25 3.13235 0.00000 0.00004 -0.00016 -0.00012 3.13224 D26 -0.00818 0.00002 0.00012 0.00039 0.00051 -0.00767 D27 -3.12149 0.00001 0.00001 0.00030 0.00031 -3.12118 D28 0.01279 0.00000 0.00003 0.00003 0.00006 0.01285 D29 -3.14110 0.00000 -0.00004 -0.00008 -0.00013 -3.14122 D30 0.93614 -0.00001 -0.00053 0.00074 0.00021 0.93635 D31 3.04751 0.00000 -0.00059 0.00086 0.00028 3.04778 D32 -1.11688 0.00002 -0.00043 0.00077 0.00034 -1.11654 D33 3.06290 -0.00002 -0.00048 0.00051 0.00003 3.06294 D34 -1.10892 -0.00001 -0.00053 0.00063 0.00010 -1.10882 D35 1.00988 0.00001 -0.00038 0.00054 0.00016 1.01004 D36 -1.13474 -0.00001 -0.00035 0.00051 0.00016 -1.13458 D37 0.97662 0.00000 -0.00041 0.00064 0.00023 0.97685 D38 3.09542 0.00002 -0.00025 0.00055 0.00029 3.09572 D39 -1.05983 0.00001 0.00002 -0.00031 -0.00030 -1.06012 D40 1.07597 0.00001 -0.00008 -0.00012 -0.00020 1.07578 D41 3.13966 0.00001 -0.00001 -0.00029 -0.00029 3.13937 D42 3.11595 0.00001 0.00008 -0.00041 -0.00032 3.11563 D43 -1.03143 0.00000 -0.00002 -0.00021 -0.00022 -1.03165 D44 1.03226 0.00000 0.00006 -0.00038 -0.00032 1.03194 D45 1.00370 -0.00001 -0.00011 -0.00024 -0.00035 1.00335 D46 3.13950 -0.00002 -0.00021 -0.00004 -0.00025 3.13925 D47 -1.08000 -0.00002 -0.00014 -0.00021 -0.00034 -1.08034 D48 -0.00910 0.00000 -0.00015 0.00002 -0.00013 -0.00924 D49 -3.13830 0.00000 -0.00012 0.00012 0.00001 -3.13830 D50 2.07273 0.00000 -0.00020 0.00001 -0.00019 2.07254 D51 -1.05647 0.00000 -0.00016 0.00012 -0.00005 -1.05652 D52 -2.10485 0.00000 -0.00008 -0.00012 -0.00019 -2.10505 D53 1.04913 0.00000 -0.00004 -0.00001 -0.00005 1.04908 D54 1.01062 0.00001 -0.00021 0.00003 -0.00018 1.01044 D55 3.10496 0.00001 -0.00024 0.00009 -0.00015 3.10480 D56 -1.08928 0.00000 -0.00016 -0.00006 -0.00022 -1.08950 D57 -1.13882 0.00000 -0.00020 -0.00012 -0.00032 -1.13913 D58 0.95552 0.00000 -0.00023 -0.00006 -0.00029 0.95523 D59 3.04446 -0.00001 -0.00015 -0.00021 -0.00036 3.04411 D60 3.08454 0.00000 -0.00025 -0.00001 -0.00026 3.08428 D61 -1.10431 0.00000 -0.00028 0.00005 -0.00023 -1.10455 D62 0.98464 0.00000 -0.00020 -0.00010 -0.00030 0.98433 D63 2.35856 -0.00001 0.00035 -0.00002 0.00033 2.35890 D64 -0.81384 0.00000 0.00047 0.00008 0.00055 -0.81329 D65 -1.76619 0.00000 0.00033 0.00014 0.00047 -1.76572 D66 1.34460 0.00001 0.00045 0.00024 0.00069 1.34529 D67 0.29934 0.00000 0.00036 0.00010 0.00046 0.29981 D68 -2.87306 0.00001 0.00048 0.00020 0.00068 -2.87238 D69 -0.01139 -0.00002 -0.00017 -0.00044 -0.00060 -0.01199 D70 -3.13971 -0.00002 -0.00009 -0.00031 -0.00040 -3.14010 D71 3.10575 0.00000 -0.00005 0.00003 -0.00002 3.10573 D72 -0.02257 0.00001 0.00003 0.00015 0.00018 -0.02239 D73 2.88058 0.00001 -0.00027 0.00068 0.00041 2.88099 D74 -0.26301 0.00001 -0.00029 0.00070 0.00041 -0.26260 D75 -0.27497 0.00000 -0.00036 0.00055 0.00019 -0.27477 D76 2.86463 0.00000 -0.00038 0.00057 0.00019 2.86482 D77 3.13001 0.00000 -0.00005 0.00009 0.00004 3.13005 D78 -0.02941 0.00000 -0.00010 0.00016 0.00006 -0.02934 D79 -0.00962 0.00000 -0.00003 0.00007 0.00004 -0.00957 D80 3.11415 0.00000 -0.00008 0.00014 0.00007 3.11422 D81 -3.13306 0.00000 0.00005 -0.00007 -0.00002 -3.13309 D82 -0.00001 0.00000 0.00009 -0.00012 -0.00003 -0.00004 D83 0.00658 0.00000 0.00003 -0.00006 -0.00003 0.00656 D84 3.13964 0.00000 0.00007 -0.00011 -0.00003 3.13961 D85 0.00606 0.00000 0.00002 -0.00001 0.00001 0.00606 D86 3.13864 0.00000 -0.00001 -0.00001 -0.00002 3.13862 D87 -3.11794 0.00000 0.00006 -0.00008 -0.00002 -3.11796 D88 0.01464 0.00000 0.00004 -0.00008 -0.00005 0.01459 D89 3.13919 -0.00001 -0.00002 -0.00010 -0.00012 3.13907 D90 0.00065 0.00000 -0.00001 -0.00006 -0.00007 0.00059 D91 0.00658 0.00000 0.00001 -0.00010 -0.00010 0.00648 D92 -3.13196 0.00000 0.00002 -0.00006 -0.00004 -3.13200 D93 3.14101 0.00001 0.00002 0.00012 0.00014 3.14115 D94 0.00292 0.00000 -0.00001 0.00008 0.00007 0.00300 D95 -0.00364 0.00000 0.00001 0.00008 0.00008 -0.00356 D96 3.14146 0.00000 -0.00003 0.00004 0.00002 3.14148 D97 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00008 D98 -3.13307 0.00000 -0.00006 0.00003 -0.00003 -3.13310 D99 3.13803 0.00000 0.00002 0.00002 0.00003 3.13806 D100 0.00500 0.00000 -0.00003 0.00006 0.00004 0.00504 D101 -3.12993 0.00000 0.00002 0.00007 0.00009 -3.12983 D102 0.01164 0.00000 -0.00006 0.00020 0.00014 0.01178 D103 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00007 D104 3.14153 0.00000 -0.00010 0.00010 0.00001 3.14154 D105 -0.00905 -0.00001 -0.00009 -0.00012 -0.00021 -0.00926 D106 3.13036 0.00000 -0.00004 -0.00001 -0.00004 3.13032 D107 -3.13869 0.00000 -0.00006 -0.00002 -0.00008 -3.13877 D108 0.00072 0.00000 0.00000 0.00010 0.00009 0.00081 D109 3.14109 0.00000 0.00000 -0.00002 -0.00002 3.14107 D110 -0.00067 0.00000 0.00003 -0.00008 -0.00005 -0.00072 D111 -0.00048 0.00000 0.00009 -0.00015 -0.00006 -0.00054 D112 3.14095 0.00000 0.00012 -0.00021 -0.00009 3.14086 D113 -3.14107 0.00000 -0.00002 0.00007 0.00005 -3.14102 D114 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D115 0.00068 0.00000 -0.00004 0.00013 0.00008 0.00076 D116 -3.14112 0.00000 -0.00002 0.00006 0.00004 -3.14108 D117 0.00000 0.00000 0.00003 -0.00006 -0.00003 -0.00003 D118 -3.14096 0.00000 0.00005 -0.00007 -0.00002 -3.14098 D119 -3.14138 0.00000 0.00001 0.00001 0.00001 -3.14137 D120 0.00084 0.00000 0.00002 0.00000 0.00002 0.00087 D121 3.13874 0.00000 0.00005 0.00006 0.00011 3.13884 D122 -0.00071 0.00000 -0.00001 -0.00005 -0.00006 -0.00077 D123 -0.00347 0.00000 0.00003 0.00007 0.00010 -0.00338 D124 3.14027 0.00000 -0.00002 -0.00005 -0.00007 3.14020 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003730 0.000006 NO RMS Displacement 0.000765 0.000004 NO Predicted change in Energy=-1.966265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977961 7.976979 6.705754 2 9 0 -1.995903 10.822146 2.785810 3 9 0 2.383938 9.346266 -0.087279 4 8 0 1.104556 8.428335 4.465439 5 7 0 1.121126 11.242654 5.079571 6 7 0 2.157370 10.968261 5.919443 7 7 0 2.671596 12.717883 4.566782 8 7 0 -0.489894 7.369175 6.503803 9 7 0 3.757626 4.168173 12.010382 10 6 0 3.055325 11.877795 5.570105 11 6 0 1.450761 12.284934 4.285649 12 6 0 -0.096973 10.448912 5.108189 13 6 0 -0.042808 9.199544 4.170638 14 6 0 -1.346342 8.337298 4.377912 15 6 0 -1.369146 7.104756 3.449885 16 6 0 -1.470775 7.887941 5.815044 17 6 0 -2.190691 7.267571 8.069215 18 6 0 -0.869860 7.016840 7.789647 19 6 0 2.975093 4.652919 11.297610 20 6 0 0.118825 6.416429 8.702870 21 6 0 -0.123914 6.331524 10.085919 22 6 0 0.805339 5.752657 10.938761 23 6 0 2.011729 5.248349 10.421214 24 6 0 2.269459 5.334344 9.042583 25 6 0 1.330551 5.912601 8.198038 26 6 0 0.077546 9.648207 2.710776 27 6 0 1.191387 9.286938 1.944263 28 6 0 1.294470 9.712337 0.625869 29 6 0 0.324697 10.496228 0.014433 30 6 0 -0.791062 10.864367 0.765511 31 6 0 -0.891395 10.438798 2.082874 32 1 0 4.017163 11.941410 6.060589 33 1 0 0.781637 12.690901 3.540693 34 1 0 0.934351 7.988249 5.322327 35 1 0 -2.205532 8.969679 4.142464 36 1 0 -2.741330 7.061263 8.974837 37 1 0 -1.039057 6.735209 10.504983 38 1 0 0.608064 5.695510 12.003407 39 1 0 3.199111 4.946222 8.641276 40 1 0 1.528073 5.970630 7.134467 41 1 0 1.969502 8.676449 2.382336 42 1 0 0.441352 10.807706 -1.017027 43 1 0 -1.581576 11.474526 0.343806 44 1 0 -0.934835 11.091052 4.834843 45 1 0 -0.229447 10.124670 6.140522 46 1 0 -0.488625 6.482227 3.622807 47 1 0 -2.263164 6.505192 3.639484 48 1 0 -1.379721 7.410952 2.401433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942204 0.000000 3 F 8.761862 5.442046 0.000000 4 O 4.678642 4.261963 4.817329 0.000000 5 N 5.487406 3.892819 5.646886 2.880595 0.000000 6 N 5.994805 5.204871 6.225987 3.110268 1.361792 7 N 7.679119 5.343335 5.754202 4.567943 2.200729 8 N 2.569181 5.292876 7.457222 2.796251 4.430312 9 N 9.381590 12.746419 13.230762 9.061674 10.248686 10 C 7.273693 5.863582 6.234211 4.113947 2.094075 11 C 6.635433 4.033455 5.350616 3.876279 1.351043 12 C 4.118587 3.023026 5.862051 2.437115 1.454170 13 C 4.066522 2.892259 4.903109 1.413547 2.520953 14 C 2.865460 3.021786 5.905162 2.454150 3.875799 15 C 3.734936 3.827898 5.623303 2.983691 5.097012 16 C 1.752970 4.249892 7.198816 2.957329 4.302671 17 C 1.726870 6.370818 9.580011 5.019286 5.975567 18 C 2.557495 6.386447 8.835122 4.115944 5.400560 19 C 8.220302 11.628452 12.328531 8.026907 9.248016 20 C 4.001734 7.674244 9.538418 4.793251 6.117627 21 C 4.720024 8.772777 10.902842 6.123362 7.122700 22 C 6.097485 10.000864 11.703827 7.010898 8.035540 23 C 6.793164 10.267800 11.285384 6.812234 8.078243 24 C 6.322951 9.351818 9.973115 5.646241 7.206405 25 C 5.005182 8.028769 9.030292 4.506916 6.178848 26 C 5.299904 2.383894 3.638643 2.371008 3.040150 27 C 6.463068 3.636465 2.356451 2.664782 3.695933 28 C 7.630868 4.089447 1.352601 4.053027 4.712471 29 C 7.875782 3.629316 2.360769 4.969488 5.181416 30 C 6.957444 2.352665 3.621120 4.818411 4.733992 31 C 5.637849 1.364189 4.078112 3.701675 3.698192 32 H 8.066271 6.937860 6.870115 4.834199 3.136509 33 H 6.809790 3.431737 5.188076 4.373659 2.140284 34 H 4.149721 4.801175 5.762755 0.978214 3.268787 35 H 2.855269 2.305664 6.252662 3.369577 4.136574 36 H 2.458306 7.280382 10.658873 6.082302 6.897514 37 H 4.442463 8.786594 11.433745 6.628563 7.376893 38 H 6.791893 10.864030 12.754076 8.033418 8.886707 39 H 7.147584 9.787806 9.808801 5.826654 7.526541 40 H 4.951119 7.407187 8.017546 3.652861 5.672957 41 H 6.607465 4.526725 2.592183 2.269143 3.818406 42 H 8.907641 4.516856 2.602667 6.013208 6.149779 43 H 7.393045 2.561376 4.521131 5.786401 5.457640 44 H 4.167988 2.323082 6.187554 3.374261 2.076018 45 H 3.533609 3.854988 6.798617 2.731852 2.049281 46 H 4.235050 4.669834 5.497188 2.652469 5.232125 47 H 3.475500 4.408659 6.599699 3.965126 5.997568 48 H 4.626224 3.487645 4.909608 3.386270 5.301755 6 7 8 9 10 6 N 0.000000 7 N 2.270528 0.000000 8 N 4.505875 6.508129 0.000000 9 N 9.268310 11.387897 7.655734 0.000000 10 C 1.324995 1.363691 5.811026 10.070187 0.000000 11 C 2.214093 1.325488 5.731582 11.440059 2.095284 12 C 2.451513 3.620266 3.403954 10.096825 3.491712 13 C 3.320763 4.461349 2.998966 10.060795 4.327813 14 C 4.644813 5.947186 2.488006 10.083982 5.773311 15 C 5.784609 7.005872 3.188952 10.401414 6.844938 16 C 4.760537 6.484269 1.305999 8.919364 6.038585 17 C 6.101005 8.100295 2.313774 7.779560 7.417574 18 C 5.317473 7.445177 1.386329 6.880635 6.630409 19 C 8.335280 10.509034 6.508822 1.164209 9.220064 20 C 5.711594 7.958152 2.472683 5.406955 6.947213 21 C 6.638005 8.891644 3.747295 4.842520 7.826957 22 C 7.363700 9.622859 4.894856 3.517807 8.449984 23 C 7.280422 9.513345 5.109024 2.596227 8.280815 24 C 6.442639 8.643562 4.266143 3.518867 7.449326 25 C 5.606722 7.829195 2.882024 4.844346 6.742731 26 C 4.045214 4.426824 4.461281 11.404229 4.691907 27 C 4.422898 4.565086 5.224359 11.580764 4.830480 28 C 5.508527 5.143985 6.574532 12.900079 5.677613 29 C 6.200859 5.582792 7.249409 13.990428 6.342755 30 C 5.938608 5.465820 6.725702 13.855566 6.237456 31 C 4.928951 4.904991 5.397074 12.628918 5.459679 32 H 2.103752 2.155208 6.435475 9.792375 1.081552 33 H 3.243236 2.150705 6.222345 12.378572 3.154253 34 H 3.276095 5.094930 1.951311 8.203289 4.437172 35 H 5.117314 6.165668 3.328806 10.978062 6.178342 36 H 6.971179 8.984880 3.357050 7.734400 8.269969 37 H 7.011637 9.209971 4.088146 5.644827 8.219682 38 H 8.198590 10.434332 5.852548 3.500365 9.251871 39 H 6.690184 8.790819 4.903902 3.502595 7.582841 40 H 5.181565 7.309314 2.534927 5.656351 6.298756 41 H 4.218865 4.647357 4.974343 10.780594 4.646450 42 H 7.147385 6.308858 8.321874 14.993147 7.167164 43 H 6.732291 6.121187 7.482729 14.764785 6.998405 44 H 3.279202 3.965449 4.103141 11.019701 4.132911 45 H 2.541145 4.197316 2.791515 9.264549 3.766769 46 H 5.692129 7.054183 3.014435 9.681783 6.742678 47 H 6.682688 7.988071 3.477826 10.572772 7.802467 48 H 6.127141 7.018933 4.197973 11.368371 7.047184 11 12 13 14 15 11 C 0.000000 12 C 2.538312 0.000000 13 C 3.429812 1.562964 0.000000 14 C 4.839022 2.559910 1.576588 0.000000 15 C 5.956897 3.943574 2.582013 1.543021 0.000000 16 C 5.496178 2.990911 2.542334 1.510879 2.493529 17 C 7.262884 4.824133 4.852301 3.934839 4.694641 18 C 6.739146 4.423425 4.306441 3.689251 4.369273 19 C 10.475630 9.018871 8.976260 8.951629 9.298962 20 C 7.464934 5.406405 5.320995 4.953959 5.502881 21 C 8.459659 6.459985 6.574395 6.172423 6.795987 22 C 9.346182 7.540858 7.642505 7.372573 7.914532 23 C 9.352720 7.727917 7.674814 7.572301 7.967182 24 C 8.462234 6.873010 6.634923 6.622002 6.903048 25 C 7.478494 5.671252 5.376808 5.257211 5.590577 26 C 3.364265 2.533609 1.531986 2.554463 3.018003 27 C 3.812787 3.608391 2.547080 3.642050 3.685802 28 C 4.476235 4.750774 3.823174 4.789828 4.676472 29 C 4.765583 5.111399 4.369266 5.147164 5.116006 30 C 4.408532 4.417377 3.863471 4.443406 4.655612 31 C 3.707578 3.127898 2.571888 3.144914 3.634942 32 H 3.139243 4.478921 5.251011 6.677441 7.695539 33 H 1.080507 2.873241 3.642268 4.917630 5.986578 34 H 4.450043 2.676629 1.936095 2.493053 3.097207 35 H 4.937600 2.750778 2.175087 1.092497 2.158042 36 H 8.176114 5.780982 5.910550 4.970511 5.692967 37 H 8.699354 6.618496 6.869453 6.340513 7.072477 38 H 10.183047 8.404519 8.605473 8.303428 8.891461 39 H 8.711195 7.323009 6.970466 7.094844 7.244224 40 H 6.927638 5.177024 4.655946 4.632706 4.822474 41 H 4.112524 3.852560 2.742452 3.884864 3.841412 42 H 5.596381 6.159286 5.452748 6.197107 6.078079 43 H 5.038844 5.094632 4.710413 5.115813 5.365421 44 H 2.723607 1.090447 2.194239 2.821575 4.242321 45 H 3.306114 1.090134 2.184293 2.747534 4.202180 46 H 6.154022 4.253745 2.807612 2.178796 1.092136 47 H 6.900448 4.733118 3.531520 2.177717 1.093021 48 H 5.942861 4.266283 2.848944 2.183049 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.446308 0.000000 18 C 2.240305 1.373179 0.000000 19 C 7.764639 6.629047 5.716432 0.000000 20 C 3.609946 2.541619 1.473760 4.242748 0.000000 21 C 4.740974 3.035597 2.509773 3.726895 1.406753 22 C 5.999384 4.416498 3.784359 2.458867 2.431276 23 C 6.349179 5.222020 4.284421 1.432018 2.810730 24 C 5.561224 4.957596 3.775708 2.459147 2.431366 25 C 4.174692 3.775140 2.495583 3.728091 1.406050 26 C 3.890028 6.286907 5.797982 10.348062 6.808178 27 C 4.901759 7.282262 6.600802 10.589657 7.420848 28 C 6.156504 8.574768 7.954228 11.929303 8.802449 29 C 6.608629 9.034983 8.601572 12.979943 9.600837 30 C 5.900755 8.260751 8.009254 12.794183 9.144054 31 C 4.557593 6.897908 6.654136 11.547185 7.811809 32 H 6.827032 8.026008 7.150107 9.035175 7.259760 33 H 5.771868 7.665165 7.278462 11.383767 8.152079 34 H 2.457125 4.222637 3.207254 7.140942 3.816252 35 H 2.123100 4.279810 4.347360 9.832060 5.720055 36 H 3.504568 1.079776 2.215638 6.623661 2.944531 37 H 4.848783 2.746386 2.735141 4.591033 2.165622 38 H 6.886520 5.077625 4.656818 2.681039 3.413594 39 H 6.200736 5.896260 4.644272 2.681850 3.413718 40 H 3.796056 4.047841 2.697016 4.600216 2.155135 41 H 4.923488 7.185593 6.328925 9.832706 6.962891 42 H 7.671927 10.100495 9.677161 13.998268 10.670695 43 H 6.542959 8.817677 8.707356 13.685151 9.917140 44 H 3.392337 5.163075 5.033318 9.924941 6.158241 45 H 2.578718 3.966025 3.576080 8.173413 4.520838 46 H 2.783264 4.825386 4.218259 8.616630 5.116676 47 H 2.696838 4.495441 4.407599 9.461350 5.596394 48 H 3.447978 5.727302 5.426613 10.281688 6.553078 21 22 23 24 25 21 C 0.000000 22 C 1.387781 0.000000 23 C 2.417987 1.406258 0.000000 24 C 2.794844 2.431897 1.405148 0.000000 25 C 2.419723 2.795173 2.418211 1.388952 0.000000 26 C 8.089110 9.132619 9.085739 7.969045 6.755355 27 C 8.760768 9.671669 9.425596 8.195816 7.107406 28 C 10.145653 11.057761 10.788440 9.537218 8.472134 29 C 10.907834 11.919456 11.776561 10.579917 9.433598 30 C 10.385652 11.496656 11.516418 10.414311 9.179526 31 C 9.028149 10.161967 10.241914 9.191519 7.925827 32 H 8.051250 8.509586 8.236132 7.456547 6.937803 33 H 9.170697 10.142544 10.210106 9.306092 8.242422 34 H 5.153298 6.046392 5.887822 4.760886 3.568614 35 H 6.827713 8.099644 8.429489 7.566530 6.188480 36 H 2.935624 4.260083 5.288689 5.300457 4.301518 37 H 1.084464 2.134331 3.394859 3.879087 3.407890 38 H 2.148736 1.084276 2.161843 3.414257 3.879426 39 H 3.879246 3.414516 2.160864 1.084407 2.149853 40 H 3.401526 3.878468 3.399753 2.143694 1.083313 41 H 8.320232 9.116811 8.739405 7.457784 6.470665 42 H 11.984621 12.985641 12.814284 11.597216 10.472352 43 H 11.112336 12.275594 12.378661 11.322590 10.055071 44 H 7.133337 8.293641 8.603892 7.817434 6.577189 45 H 5.474053 6.573308 6.864816 6.133002 4.940495 46 H 6.475149 7.465240 7.347963 6.188590 4.956473 47 H 6.794341 7.953708 8.114569 7.149059 5.834927 48 H 7.860887 8.967185 8.971938 7.857080 6.572006 26 27 28 29 30 26 C 0.000000 27 C 1.399535 0.000000 28 C 2.414923 1.389156 0.000000 29 C 2.837338 2.436755 1.388811 0.000000 30 C 2.453076 2.794252 2.386654 1.394476 0.000000 31 C 1.399337 2.384109 2.725548 2.400130 1.388027 32 H 5.656909 5.654678 6.474412 7.230412 7.233043 33 H 3.231485 3.781990 4.198934 4.178504 3.675765 34 H 3.210883 3.628219 5.015863 5.902150 5.658063 35 H 2.778952 4.058546 5.016771 5.076716 4.122424 36 H 7.340082 8.357563 9.644747 10.074142 9.255279 37 H 8.395357 9.207178 10.578541 11.227498 10.581529 38 H 10.112283 10.696962 12.085299 12.917534 12.448492 39 H 8.186798 8.229384 9.517892 10.653039 10.628904 40 H 5.932760 6.168425 7.511111 8.521973 8.360062 41 H 2.152135 1.081697 2.148001 3.409390 3.875800 42 H 3.920881 3.412407 2.150988 1.083760 2.167832 43 H 3.419163 3.877670 3.384746 2.167817 1.083993 44 H 2.760141 4.016354 4.958439 5.017628 4.078176 45 H 3.476265 4.508786 5.736178 6.162312 5.454659 46 H 3.343019 3.675099 4.753386 5.458393 5.240111 47 H 4.027402 4.748243 5.659012 5.980501 5.424870 48 H 2.687867 3.215419 3.949721 4.256963 3.866372 31 32 33 34 35 31 C 0.000000 32 H 6.494152 0.000000 33 H 3.161683 4.168962 0.000000 34 H 4.453380 5.067173 5.031150 0.000000 35 H 2.850821 7.157676 4.809657 3.494874 0.000000 36 H 7.894882 8.830963 8.581028 5.264102 5.223118 37 H 9.201647 8.510143 9.342726 5.685453 6.843623 38 H 11.097934 9.270940 10.981036 7.071065 8.968330 39 H 9.482261 7.500787 9.583328 5.039692 8.101709 40 H 7.164980 6.557362 7.657311 2.776174 5.646785 41 H 3.373468 5.327517 4.343804 3.191975 4.540368 42 H 3.394362 8.010266 4.943180 6.955558 6.083147 43 H 2.138560 8.015327 4.157455 6.577969 4.592753 44 H 2.828543 5.171833 2.679667 3.654981 2.567933 45 H 4.123270 4.619592 3.790375 2.566742 3.038281 46 H 4.264748 7.486494 6.337818 2.679801 3.066795 47 H 4.447251 8.651979 6.895184 3.905832 2.515950 48 H 3.083471 7.939826 5.817838 3.770918 2.478464 36 37 38 39 40 36 H 0.000000 37 H 2.312010 0.000000 38 H 4.717622 2.457490 0.000000 39 H 6.314547 4.963461 4.310323 0.000000 40 H 4.775379 4.305243 4.962730 2.472298 0.000000 41 H 8.262072 8.876781 10.163883 7.389240 5.486261 42 H 11.135648 12.309896 13.989069 11.629490 9.540708 43 H 9.763023 11.225193 13.196130 11.589725 9.277707 44 H 6.053278 7.150854 9.103885 8.326907 6.129674 45 H 4.871074 5.585019 7.395425 6.695155 4.618750 46 H 5.835597 6.908786 8.488587 6.414339 4.081735 47 H 5.385522 6.977565 8.880019 7.568670 5.184027 48 H 6.722047 8.138809 9.954494 8.122576 5.738589 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959334 2.527599 0.000000 44 H 4.503362 6.018185 4.553541 0.000000 45 H 4.588756 7.221289 6.103464 1.770950 0.000000 46 H 3.520763 6.411137 6.072021 4.786377 4.435477 47 H 4.920391 6.892687 6.001694 4.921732 4.846835 48 H 3.580383 5.151709 4.559299 4.434247 4.761111 46 47 48 46 H 0.000000 47 H 1.774766 0.000000 48 H 1.774355 1.770211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270029 0.0712511 0.0648083 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1514994797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000304 -0.000180 0.000228 Rot= 1.000000 0.000007 -0.000005 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3025 2553. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2937 2445. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221678 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013257 -0.000013896 0.000000544 2 9 -0.000002026 0.000007250 -0.000008807 3 9 0.000010784 -0.000003758 -0.000009498 4 8 -0.000004516 0.000002746 -0.000034669 5 7 -0.000004677 0.000015970 0.000003760 6 7 0.000011729 -0.000005271 -0.000002052 7 7 0.000012140 0.000002119 -0.000003229 8 7 -0.000031221 0.000001733 -0.000006391 9 7 -0.000008226 0.000012458 -0.000008507 10 6 -0.000014453 -0.000005314 -0.000001681 11 6 0.000000509 -0.000017714 0.000019371 12 6 0.000002178 -0.000022698 -0.000000526 13 6 -0.000022962 0.000010363 -0.000002618 14 6 0.000014482 0.000006353 0.000008897 15 6 -0.000002448 0.000010878 0.000010521 16 6 0.000064106 -0.000008112 0.000004181 17 6 0.000001207 0.000017221 -0.000006406 18 6 0.000008162 -0.000010851 0.000008554 19 6 0.000014336 -0.000031416 0.000011299 20 6 0.000003574 -0.000000406 -0.000007549 21 6 0.000007011 -0.000006243 -0.000018047 22 6 0.000013639 -0.000002721 -0.000015867 23 6 -0.000004396 0.000008114 0.000001922 24 6 -0.000009203 0.000001967 0.000011397 25 6 -0.000019885 0.000007619 0.000010845 26 6 0.000007018 -0.000010290 0.000006499 27 6 0.000004570 -0.000003210 -0.000003130 28 6 -0.000026295 0.000004848 0.000019172 29 6 0.000015002 -0.000002163 -0.000005514 30 6 0.000004419 -0.000003838 0.000005666 31 6 -0.000009160 -0.000000342 0.000011353 32 1 0.000007483 0.000001765 -0.000000376 33 1 -0.000002577 0.000006202 -0.000006135 34 1 -0.000013633 0.000006152 0.000008462 35 1 -0.000001146 0.000015564 -0.000005194 36 1 -0.000003342 0.000004738 0.000008211 37 1 -0.000007465 0.000002153 0.000003212 38 1 0.000002977 -0.000002979 0.000004768 39 1 0.000002286 -0.000003279 0.000000172 40 1 -0.000000890 0.000000654 -0.000008066 41 1 0.000002328 -0.000001262 0.000000283 42 1 -0.000001983 0.000002523 -0.000002743 43 1 -0.000005550 0.000005124 -0.000001636 44 1 0.000000228 0.000010726 -0.000009219 45 1 0.000006573 -0.000000881 0.000011126 46 1 0.000006162 -0.000003367 0.000002628 47 1 -0.000012063 -0.000009504 0.000002693 48 1 -0.000001526 0.000004275 -0.000007674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064106 RMS 0.000011229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028585 RMS 0.000007331 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.94D-07 DEPred=-1.97D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 3.28D-03 DXMaxT set to 1.31D-01 ITU= 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00216 0.00230 0.00371 0.00590 0.00821 Eigenvalues --- 0.00902 0.01059 0.01204 0.01510 0.01565 Eigenvalues --- 0.01738 0.01805 0.01912 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02115 0.02127 0.02129 Eigenvalues --- 0.02130 0.02157 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02210 0.02219 0.02225 Eigenvalues --- 0.02291 0.02400 0.02436 0.02489 0.02898 Eigenvalues --- 0.04193 0.04341 0.04495 0.05060 0.05388 Eigenvalues --- 0.05514 0.05558 0.05916 0.06307 0.06575 Eigenvalues --- 0.07104 0.08254 0.08400 0.09673 0.12725 Eigenvalues --- 0.15528 0.15774 0.15982 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16012 0.16022 0.16089 0.17198 0.17782 Eigenvalues --- 0.18305 0.19085 0.20006 0.21830 0.22095 Eigenvalues --- 0.22126 0.22511 0.23000 0.23314 0.23660 Eigenvalues --- 0.23971 0.24318 0.24518 0.24752 0.24962 Eigenvalues --- 0.25004 0.25013 0.25089 0.25438 0.25781 Eigenvalues --- 0.26644 0.28048 0.28217 0.28648 0.29198 Eigenvalues --- 0.30016 0.31563 0.32226 0.34334 0.34453 Eigenvalues --- 0.34525 0.34614 0.34889 0.34967 0.35178 Eigenvalues --- 0.35348 0.35385 0.35403 0.35452 0.35484 Eigenvalues --- 0.35587 0.35724 0.35811 0.35931 0.36072 Eigenvalues --- 0.37107 0.38128 0.40694 0.41167 0.41865 Eigenvalues --- 0.42414 0.42501 0.44775 0.45094 0.45715 Eigenvalues --- 0.45811 0.46096 0.46261 0.46366 0.46993 Eigenvalues --- 0.47235 0.47583 0.47979 0.49237 0.50729 Eigenvalues --- 0.51222 0.52142 0.52733 0.53864 0.58341 Eigenvalues --- 0.61742 0.63832 1.25626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.99714024D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86738 0.04938 0.03483 0.02500 0.02341 Iteration 1 RMS(Cart)= 0.00062128 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31263 0.00001 0.00001 0.00005 0.00006 3.31269 R2 3.26331 -0.00001 0.00001 -0.00006 -0.00004 3.26327 R3 2.57794 0.00000 0.00001 -0.00003 -0.00002 2.57792 R4 2.55605 0.00002 -0.00001 0.00007 0.00006 2.55610 R5 2.67122 -0.00002 -0.00002 0.00002 -0.00001 2.67121 R6 1.84856 0.00001 0.00002 -0.00004 -0.00002 1.84853 R7 2.57341 0.00000 0.00000 0.00001 0.00002 2.57343 R8 2.55310 -0.00001 0.00000 -0.00004 -0.00004 2.55306 R9 2.74798 0.00000 -0.00002 0.00005 0.00003 2.74801 R10 2.50388 0.00000 0.00000 -0.00001 -0.00001 2.50387 R11 2.57700 0.00000 -0.00001 0.00003 0.00002 2.57702 R12 2.50481 0.00000 -0.00001 0.00004 0.00003 2.50484 R13 2.46798 -0.00002 -0.00001 -0.00002 -0.00003 2.46795 R14 2.61978 0.00000 0.00000 0.00002 0.00002 2.61980 R15 2.20004 -0.00002 -0.00001 0.00001 0.00000 2.20004 R16 2.04384 0.00001 0.00001 0.00000 0.00001 2.04385 R17 2.04186 0.00001 0.00001 0.00001 0.00001 2.04188 R18 2.95357 0.00000 0.00000 0.00001 0.00001 2.95358 R19 2.06065 0.00001 0.00001 -0.00001 0.00000 2.06065 R20 2.06005 0.00001 0.00001 0.00000 0.00001 2.06007 R21 2.97932 -0.00003 -0.00003 -0.00004 -0.00007 2.97925 R22 2.89503 -0.00001 0.00000 -0.00005 -0.00005 2.89498 R23 2.91589 0.00000 0.00001 -0.00003 -0.00002 2.91587 R24 2.85515 0.00000 0.00000 0.00001 0.00001 2.85516 R25 2.06452 0.00001 0.00001 0.00000 0.00001 2.06453 R26 2.06384 0.00001 0.00001 0.00000 0.00001 2.06385 R27 2.06551 0.00001 0.00001 0.00001 0.00003 2.06554 R28 2.06415 0.00001 0.00001 -0.00001 0.00000 2.06415 R29 2.59493 0.00000 0.00000 0.00001 0.00001 2.59494 R30 2.04048 0.00001 0.00001 0.00000 0.00001 2.04049 R31 2.78500 -0.00001 -0.00001 -0.00001 -0.00001 2.78499 R32 2.70612 0.00001 0.00001 0.00000 0.00002 2.70614 R33 2.65838 -0.00001 -0.00001 0.00000 -0.00001 2.65837 R34 2.65705 -0.00002 -0.00001 -0.00003 -0.00003 2.65702 R35 2.62253 0.00001 0.00000 0.00003 0.00003 2.62255 R36 2.04934 0.00001 0.00001 -0.00001 0.00001 2.04935 R37 2.65744 -0.00001 0.00000 -0.00002 -0.00003 2.65741 R38 2.04898 0.00000 0.00001 -0.00001 0.00000 2.04898 R39 2.65534 -0.00001 -0.00001 -0.00001 -0.00001 2.65533 R40 2.62474 0.00001 0.00000 0.00003 0.00003 2.62477 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04923 R42 2.04717 0.00001 0.00001 0.00000 0.00001 2.04718 R43 2.64474 0.00000 0.00000 0.00002 0.00001 2.64475 R44 2.64436 0.00001 0.00001 0.00000 0.00001 2.64437 R45 2.62512 -0.00001 0.00000 -0.00003 -0.00003 2.62510 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62447 -0.00001 0.00000 -0.00001 -0.00001 2.62446 R48 2.63518 0.00001 0.00001 0.00000 0.00001 2.63518 R49 2.04801 0.00000 0.00000 0.00000 0.00001 2.04802 R50 2.62299 0.00000 0.00000 0.00002 0.00002 2.62301 R51 2.04845 0.00001 0.00001 0.00000 0.00001 2.04846 A1 1.55914 0.00000 0.00000 0.00000 0.00000 1.55914 A2 1.86179 -0.00003 -0.00003 -0.00008 -0.00011 1.86168 A3 1.90944 0.00000 -0.00001 0.00001 0.00000 1.90944 A4 2.11214 0.00000 0.00000 -0.00001 -0.00002 2.11213 A5 2.26144 0.00000 0.00001 0.00000 0.00001 2.26145 A6 1.78726 0.00000 0.00001 -0.00001 0.00000 1.78726 A7 1.78647 0.00000 0.00001 -0.00003 -0.00002 1.78644 A8 1.96520 0.00001 0.00001 0.00001 0.00002 1.96522 A9 2.01104 0.00000 -0.00001 0.00001 0.00001 2.01104 A10 2.12175 0.00000 0.00001 0.00002 0.00003 2.12178 A11 2.15037 -0.00001 0.00000 -0.00003 -0.00003 2.15034 A12 1.93058 0.00000 0.00000 0.00002 0.00002 1.93059 A13 2.14588 0.00000 0.00002 -0.00005 -0.00003 2.14585 A14 2.20667 -0.00001 -0.00002 0.00003 0.00002 2.20669 A15 1.97739 0.00001 -0.00001 0.00006 0.00004 1.97744 A16 1.89364 -0.00001 0.00002 -0.00011 -0.00009 1.89355 A17 1.85749 -0.00001 -0.00002 -0.00002 -0.00004 1.85744 A18 1.92515 0.00000 0.00002 -0.00003 -0.00001 1.92514 A19 1.91188 0.00000 -0.00001 0.00005 0.00004 1.91192 A20 1.89564 0.00001 0.00001 0.00005 0.00006 1.89570 A21 1.91680 0.00001 0.00000 0.00001 0.00001 1.91681 A22 1.92337 0.00000 -0.00001 -0.00006 -0.00008 1.92329 A23 1.86999 -0.00002 -0.00002 -0.00013 -0.00015 1.86984 A24 1.90674 -0.00001 0.00001 -0.00004 -0.00003 1.90671 A25 1.91796 0.00002 0.00003 0.00009 0.00012 1.91808 A26 1.92880 0.00001 0.00001 0.00013 0.00013 1.92893 A27 1.94981 0.00001 -0.00001 0.00004 0.00003 1.94985 A28 1.93457 0.00000 0.00001 0.00001 0.00002 1.93459 A29 1.88109 -0.00001 -0.00001 -0.00007 -0.00007 1.88101 A30 1.91059 -0.00001 -0.00003 0.00001 -0.00002 1.91057 A31 1.89772 0.00000 0.00001 0.00003 0.00003 1.89775 A32 1.88849 0.00001 0.00003 -0.00001 0.00001 1.88851 A33 1.92642 0.00000 -0.00003 0.00004 0.00002 1.92644 A34 1.92402 0.00000 0.00002 -0.00001 0.00001 1.92403 A35 1.93213 0.00000 0.00001 -0.00005 -0.00003 1.93209 A36 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A37 1.89607 0.00000 -0.00001 0.00003 0.00002 1.89609 A38 1.88846 0.00000 0.00001 -0.00001 -0.00001 1.88845 A39 1.98009 0.00000 0.00000 -0.00001 -0.00002 1.98007 A40 2.14007 -0.00003 0.00001 -0.00019 -0.00018 2.13989 A41 2.16268 0.00003 0.00000 0.00020 0.00019 2.16287 A42 1.93133 0.00000 -0.00001 0.00003 0.00002 1.93136 A43 2.10391 0.00000 0.00001 -0.00005 -0.00004 2.10387 A44 2.24770 0.00000 -0.00001 0.00002 0.00001 2.24771 A45 1.98894 0.00000 0.00000 -0.00003 -0.00002 1.98891 A46 2.08796 0.00000 -0.00001 0.00002 0.00001 2.08797 A47 2.20622 0.00000 0.00001 0.00001 0.00001 2.20623 A48 2.11536 0.00001 0.00000 0.00002 0.00002 2.11538 A49 2.09629 0.00000 0.00000 0.00002 0.00001 2.09631 A50 2.07153 -0.00001 0.00000 -0.00003 -0.00003 2.07150 A51 2.11042 0.00000 0.00000 0.00002 0.00002 2.11044 A52 2.09793 0.00000 -0.00001 0.00001 0.00000 2.09793 A53 2.07470 0.00000 0.00001 -0.00003 -0.00002 2.07468 A54 2.09191 0.00001 0.00001 0.00000 0.00001 2.09192 A55 2.09852 0.00000 0.00001 0.00000 0.00000 2.09852 A56 2.09272 -0.00001 -0.00002 0.00000 -0.00002 2.09271 A57 2.09554 0.00001 0.00001 0.00000 0.00001 2.09555 A58 2.09729 0.00001 0.00001 0.00001 0.00002 2.09731 A59 2.09035 -0.00001 -0.00002 -0.00001 -0.00003 2.09032 A60 2.09216 0.00001 0.00001 -0.00001 0.00001 2.09217 A61 2.09258 -0.00001 -0.00002 0.00001 -0.00001 2.09257 A62 2.09844 0.00000 0.00000 0.00000 0.00000 2.09845 A63 2.10997 0.00000 -0.00001 0.00003 0.00002 2.10999 A64 2.08339 0.00000 0.00000 -0.00002 -0.00002 2.08337 A65 2.08980 0.00000 0.00001 -0.00001 -0.00001 2.08979 A66 2.10462 -0.00003 -0.00001 -0.00010 -0.00010 2.10452 A67 2.13963 0.00003 0.00000 0.00010 0.00010 2.13973 A68 2.03886 0.00000 0.00000 0.00000 0.00000 2.03886 A69 2.09417 0.00000 0.00000 0.00001 0.00001 2.09417 A70 2.09022 0.00000 -0.00001 0.00003 0.00002 2.09024 A71 2.09880 0.00000 0.00001 -0.00004 -0.00003 2.09877 A72 2.06835 0.00000 0.00001 -0.00002 -0.00001 2.06834 A73 2.07496 0.00000 -0.00001 0.00000 0.00000 2.07495 A74 2.13988 0.00001 0.00000 0.00002 0.00002 2.13990 A75 2.06076 0.00000 0.00000 -0.00002 -0.00002 2.06073 A76 2.10142 0.00000 0.00000 0.00003 0.00003 2.10145 A77 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12100 A78 2.08069 0.00001 0.00000 0.00003 0.00003 2.08072 A79 2.12066 0.00000 0.00001 -0.00003 -0.00002 2.12063 A80 2.08184 0.00000 -0.00001 0.00000 0.00000 2.08184 A81 2.08079 0.00002 0.00001 0.00006 0.00007 2.08085 A82 2.05038 -0.00001 0.00000 -0.00003 -0.00003 2.05035 A83 2.15201 -0.00001 0.00000 -0.00003 -0.00003 2.15198 A84 3.14117 0.00000 0.00001 -0.00002 -0.00002 3.14115 A85 3.14250 -0.00002 -0.00013 -0.00014 -0.00027 3.14223 D1 0.00077 0.00001 0.00000 0.00023 0.00023 0.00101 D2 3.11470 0.00000 0.00003 -0.00004 -0.00002 3.11468 D3 0.00632 -0.00001 0.00001 -0.00023 -0.00022 0.00609 D4 -3.11367 0.00000 0.00002 -0.00021 -0.00020 -3.11386 D5 1.26749 -0.00001 -0.00010 -0.00015 -0.00025 1.26723 D6 -0.83390 0.00000 -0.00010 -0.00008 -0.00018 -0.83408 D7 -2.93318 0.00000 -0.00009 -0.00011 -0.00020 -2.93337 D8 0.00033 0.00000 0.00001 0.00004 0.00005 0.00038 D9 3.12420 0.00000 -0.00005 -0.00004 -0.00009 3.12411 D10 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D11 -3.13246 0.00000 -0.00004 0.00009 0.00005 -3.13240 D12 -3.12300 0.00000 0.00006 0.00008 0.00014 -3.12286 D13 0.02884 0.00000 0.00003 0.00017 0.00020 0.02904 D14 -1.54377 0.00000 -0.00017 0.00049 0.00032 -1.54345 D15 2.59531 0.00000 -0.00019 0.00057 0.00038 2.59568 D16 0.55831 0.00000 -0.00020 0.00058 0.00037 0.55868 D17 1.57614 0.00000 -0.00024 0.00040 0.00016 1.57630 D18 -0.56797 0.00000 -0.00027 0.00047 0.00021 -0.56776 D19 -2.60497 0.00000 -0.00027 0.00048 0.00021 -2.60476 D20 0.00054 0.00000 -0.00001 -0.00006 -0.00007 0.00048 D21 3.13445 0.00000 -0.00001 0.00000 -0.00002 3.13444 D22 -0.00118 0.00000 0.00000 0.00005 0.00006 -0.00112 D23 -3.13495 0.00000 0.00001 0.00000 0.00001 -3.13494 D24 0.00132 0.00000 0.00000 -0.00003 -0.00002 0.00130 D25 3.13224 0.00000 0.00003 -0.00013 -0.00009 3.13214 D26 -0.00767 -0.00001 0.00000 -0.00017 -0.00017 -0.00784 D27 -3.12118 0.00000 -0.00003 0.00012 0.00009 -3.12109 D28 0.01285 0.00000 0.00001 -0.00001 0.00000 0.01284 D29 -3.14122 0.00000 0.00000 0.00006 0.00005 -3.14117 D30 0.93635 0.00000 -0.00012 0.00002 -0.00011 0.93625 D31 3.04778 -0.00001 -0.00014 -0.00008 -0.00021 3.04757 D32 -1.11654 0.00001 -0.00011 0.00011 0.00001 -1.11653 D33 3.06294 0.00000 -0.00009 -0.00010 -0.00020 3.06274 D34 -1.10882 -0.00001 -0.00011 -0.00020 -0.00031 -1.10913 D35 1.01004 0.00000 -0.00008 -0.00001 -0.00009 1.00996 D36 -1.13458 0.00000 -0.00008 -0.00003 -0.00011 -1.13468 D37 0.97685 -0.00001 -0.00009 -0.00012 -0.00022 0.97664 D38 3.09572 0.00001 -0.00006 0.00007 0.00000 3.09572 D39 -1.06012 0.00001 0.00005 -0.00014 -0.00009 -1.06021 D40 1.07578 0.00000 0.00002 -0.00010 -0.00008 1.07570 D41 3.13937 0.00000 0.00005 -0.00015 -0.00010 3.13927 D42 3.11563 0.00001 0.00006 -0.00009 -0.00003 3.11560 D43 -1.03165 0.00000 0.00002 -0.00005 -0.00002 -1.03168 D44 1.03194 0.00001 0.00006 -0.00010 -0.00005 1.03190 D45 1.00335 -0.00001 0.00002 -0.00026 -0.00025 1.00310 D46 3.13925 -0.00002 -0.00002 -0.00022 -0.00024 3.13901 D47 -1.08034 -0.00001 0.00002 -0.00028 -0.00026 -1.08060 D48 -0.00924 -0.00001 -0.00003 -0.00012 -0.00016 -0.00939 D49 -3.13830 -0.00001 -0.00004 -0.00007 -0.00011 -3.13841 D50 2.07254 0.00000 -0.00004 -0.00013 -0.00017 2.07237 D51 -1.05652 0.00000 -0.00004 -0.00008 -0.00012 -1.05664 D52 -2.10505 0.00000 -0.00001 -0.00004 -0.00004 -2.10509 D53 1.04908 0.00000 -0.00001 0.00002 0.00001 1.04908 D54 1.01044 0.00000 -0.00003 -0.00017 -0.00019 1.01025 D55 3.10480 0.00000 -0.00004 -0.00015 -0.00018 3.10462 D56 -1.08950 0.00000 0.00000 -0.00020 -0.00020 -1.08971 D57 -1.13913 0.00000 -0.00001 -0.00021 -0.00022 -1.13935 D58 0.95523 0.00000 -0.00002 -0.00019 -0.00021 0.95502 D59 3.04411 0.00000 0.00001 -0.00024 -0.00023 3.04388 D60 3.08428 0.00000 -0.00003 -0.00021 -0.00024 3.08404 D61 -1.10455 0.00000 -0.00004 -0.00019 -0.00023 -1.10477 D62 0.98433 0.00000 -0.00001 -0.00024 -0.00025 0.98408 D63 2.35890 0.00000 0.00001 0.00055 0.00056 2.35946 D64 -0.81329 0.00000 0.00004 0.00024 0.00028 -0.81300 D65 -1.76572 0.00000 -0.00001 0.00061 0.00060 -1.76512 D66 1.34529 0.00000 0.00002 0.00030 0.00032 1.34561 D67 0.29981 0.00001 0.00000 0.00064 0.00064 0.30044 D68 -2.87238 0.00000 0.00003 0.00033 0.00036 -2.87202 D69 -0.01199 0.00001 -0.00001 0.00019 0.00018 -0.01181 D70 -3.14010 0.00001 0.00000 0.00011 0.00012 -3.13999 D71 3.10573 0.00000 -0.00002 0.00017 0.00015 3.10587 D72 -0.02239 0.00000 -0.00001 0.00009 0.00008 -0.02230 D73 2.88099 0.00000 -0.00010 0.00065 0.00054 2.88154 D74 -0.26260 0.00000 -0.00011 0.00065 0.00055 -0.26205 D75 -0.27477 0.00001 -0.00011 0.00073 0.00061 -0.27416 D76 2.86482 0.00001 -0.00012 0.00073 0.00061 2.86543 D77 3.13005 0.00000 -0.00002 0.00007 0.00005 3.13010 D78 -0.02934 0.00000 -0.00003 0.00012 0.00009 -0.02926 D79 -0.00957 0.00000 -0.00001 0.00006 0.00005 -0.00953 D80 3.11422 0.00000 -0.00003 0.00011 0.00008 3.11430 D81 -3.13309 0.00000 0.00002 -0.00006 -0.00005 -3.13313 D82 -0.00004 0.00000 0.00003 -0.00006 -0.00003 -0.00007 D83 0.00656 0.00000 0.00001 -0.00006 -0.00004 0.00651 D84 3.13961 0.00000 0.00002 -0.00006 -0.00003 3.13957 D85 0.00606 0.00000 0.00000 -0.00002 -0.00002 0.00604 D86 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D87 -3.11796 0.00000 0.00002 -0.00007 -0.00005 -3.11802 D88 0.01459 0.00000 0.00002 -0.00005 -0.00004 0.01455 D89 3.13907 0.00000 0.00002 -0.00004 -0.00002 3.13904 D90 0.00059 0.00000 0.00001 -0.00003 -0.00001 0.00057 D91 0.00648 0.00000 0.00002 -0.00006 -0.00004 0.00644 D92 -3.13200 0.00000 0.00001 -0.00004 -0.00003 -3.13203 D93 3.14115 0.00000 -0.00002 0.00005 0.00003 3.14118 D94 0.00300 0.00000 -0.00002 0.00003 0.00002 0.00301 D95 -0.00356 0.00000 -0.00001 0.00003 0.00002 -0.00354 D96 3.14148 0.00000 -0.00001 0.00002 0.00001 3.14148 D97 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13310 0.00000 -0.00001 0.00001 0.00000 -3.13310 D99 3.13806 0.00000 0.00000 0.00002 0.00002 3.13808 D100 0.00504 0.00000 -0.00001 0.00002 0.00001 0.00505 D101 -3.12983 0.00000 -0.00001 0.00006 0.00005 -3.12978 D102 0.01178 0.00000 -0.00004 0.00010 0.00007 0.01185 D103 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D104 3.14154 0.00000 -0.00003 0.00005 0.00002 3.14156 D105 -0.00926 0.00000 0.00000 -0.00005 -0.00005 -0.00932 D106 3.13032 0.00000 0.00000 -0.00003 -0.00003 3.13029 D107 -3.13877 0.00000 -0.00001 0.00000 -0.00001 -3.13877 D108 0.00081 0.00000 -0.00001 0.00003 0.00002 0.00083 D109 3.14107 0.00000 0.00000 -0.00003 -0.00003 3.14104 D110 -0.00072 0.00000 0.00001 -0.00003 -0.00002 -0.00073 D111 -0.00054 0.00000 0.00003 -0.00008 -0.00004 -0.00059 D112 3.14086 0.00000 0.00004 -0.00008 -0.00004 3.14082 D113 -3.14102 0.00000 -0.00001 0.00003 0.00002 -3.14100 D114 0.00032 0.00000 0.00000 0.00002 0.00002 0.00034 D115 0.00076 0.00000 -0.00002 0.00003 0.00001 0.00077 D116 -3.14108 0.00000 -0.00001 0.00002 0.00001 -3.14107 D117 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D118 -3.14098 0.00000 0.00002 -0.00001 0.00000 -3.14098 D119 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D120 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D121 3.13884 0.00000 0.00000 -0.00001 0.00000 3.13884 D122 -0.00077 0.00000 0.00000 -0.00003 -0.00003 -0.00080 D123 -0.00338 0.00000 0.00000 0.00001 0.00001 -0.00337 D124 3.14020 0.00000 0.00000 -0.00002 -0.00002 3.14018 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003447 0.000006 NO RMS Displacement 0.000621 0.000004 NO Predicted change in Energy=-4.730477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.976390 6.705638 2 9 0 -1.996038 10.822424 2.785333 3 9 0 2.384101 9.345970 -0.087063 4 8 0 1.104207 8.428215 4.465093 5 7 0 1.121269 11.242447 5.079691 6 7 0 2.157613 10.967523 5.919280 7 7 0 2.672029 12.717437 4.567056 8 7 0 -0.489890 7.369283 6.503864 9 7 0 3.758139 4.169116 12.010586 10 6 0 3.055713 11.876959 5.570084 11 6 0 1.451016 12.284863 4.286032 12 6 0 -0.096974 10.448892 5.108211 13 6 0 -0.043082 9.199615 4.170514 14 6 0 -1.346618 8.337483 4.377981 15 6 0 -1.369793 7.105049 3.449838 16 6 0 -1.470786 7.887961 5.815092 17 6 0 -2.190775 7.267225 8.069141 18 6 0 -0.869877 7.016732 7.789651 19 6 0 2.975425 4.653465 11.297741 20 6 0 0.118856 6.416447 8.702895 21 6 0 -0.124233 6.330753 10.085827 22 6 0 0.805118 5.752052 10.938699 23 6 0 2.011954 5.248689 10.421309 24 6 0 2.270017 5.335441 9.042795 25 6 0 1.331006 5.913529 8.198225 26 6 0 0.077329 9.648237 2.710671 27 6 0 1.191233 9.286827 1.944303 28 6 0 1.294532 9.712169 0.625923 29 6 0 0.324930 10.496122 0.014313 30 6 0 -0.790893 10.864391 0.765239 31 6 0 -0.891458 10.438909 2.082623 32 1 0 4.017664 11.940212 6.060405 33 1 0 0.781806 12.691241 3.541366 34 1 0 0.934040 7.988293 5.322059 35 1 0 -2.205761 8.970040 4.142803 36 1 0 -2.741436 7.060846 8.974739 37 1 0 -1.039760 6.733660 10.504810 38 1 0 0.607557 5.694299 12.003258 39 1 0 3.200012 4.948046 8.641590 40 1 0 1.528806 5.972136 7.134731 41 1 0 1.969237 8.676254 2.382468 42 1 0 0.441736 10.807554 -1.017147 43 1 0 -1.581290 11.474607 0.343387 44 1 0 -0.934666 11.091267 4.834889 45 1 0 -0.229486 10.124604 6.140531 46 1 0 -0.489203 6.482486 3.622328 47 1 0 -2.263750 6.505458 3.639722 48 1 0 -1.380801 7.411390 2.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942998 0.000000 3 F 8.761858 5.442076 0.000000 4 O 4.678648 4.262083 4.816900 0.000000 5 N 5.487803 3.893341 5.646832 2.880612 0.000000 6 N 5.995098 5.205334 6.225503 3.110050 1.361802 7 N 7.679549 5.343825 5.754174 4.567920 2.200738 8 N 2.569179 5.293405 7.457039 2.796259 4.430067 9 N 9.381645 12.746857 13.230302 9.061884 10.248044 10 C 7.274016 5.864049 6.233801 4.113783 2.094078 11 C 6.635877 4.033982 5.350859 3.876348 1.351022 12 C 4.119000 3.023531 5.862000 2.437123 1.454186 13 C 4.066657 2.892451 4.903019 1.413544 2.521007 14 C 2.865351 3.022120 5.905246 2.454050 3.875781 15 C 3.734468 3.827875 5.623443 2.983652 5.097045 16 C 1.752999 4.250460 7.198707 2.957188 4.302574 17 C 1.726847 6.371498 9.579892 5.019359 5.975687 18 C 2.557498 6.387075 8.834950 4.116063 5.400482 19 C 8.220351 11.628955 12.328139 8.027158 9.247525 20 C 4.001729 7.674826 9.538175 4.793442 6.117411 21 C 4.720020 8.773596 10.902796 6.123811 7.123020 22 C 6.097502 10.001626 11.703711 7.011339 8.035693 23 C 6.793203 10.268333 11.285038 6.812481 8.077830 24 C 6.322980 9.352115 9.972545 5.646213 7.205452 25 C 5.005192 8.029064 9.029764 4.506812 6.177913 26 C 5.300068 2.383935 3.638664 2.370849 3.040324 27 C 6.463067 3.636494 2.356454 2.664427 3.695944 28 C 7.630963 4.089447 1.352631 4.052652 4.712518 29 C 7.876113 3.629314 2.360787 4.969201 5.181623 30 C 6.957942 2.352641 3.621133 4.818224 4.734320 31 C 5.638307 1.364179 4.078154 3.701584 3.698534 32 H 8.066566 6.938311 6.869496 4.833981 3.136524 33 H 6.810259 3.432271 5.188804 4.373855 2.140253 34 H 4.149649 4.801316 5.762340 0.978202 3.268534 35 H 2.855177 2.306086 6.252992 3.369470 4.136510 36 H 2.458265 7.281060 10.658760 6.082399 6.897657 37 H 4.442454 8.787649 11.433930 6.629200 7.377745 38 H 6.791902 10.864922 12.754084 8.033983 8.887161 39 H 7.147610 9.787900 9.807997 5.826414 7.525143 40 H 4.951133 7.407232 8.016769 3.652338 5.671459 41 H 6.607280 4.526782 2.592145 2.268728 3.818299 42 H 8.907999 4.516837 2.602704 6.012909 6.149986 43 H 7.393710 2.561339 4.521140 5.786264 5.458049 44 H 4.168687 2.323676 6.187559 3.374255 2.075970 45 H 3.534016 3.855518 6.798532 2.731952 2.049267 46 H 4.234780 4.669709 5.496817 2.652370 5.232089 47 H 3.474743 4.408837 6.599996 3.965017 5.997577 48 H 4.625680 3.487269 4.910162 3.386428 5.301926 6 7 8 9 10 6 N 0.000000 7 N 2.270536 0.000000 8 N 4.505368 6.507819 0.000000 9 N 9.267364 11.386815 7.655770 0.000000 10 C 1.324988 1.363701 5.810540 10.068978 0.000000 11 C 2.214083 1.325506 5.731389 11.439270 2.095287 12 C 2.451525 3.620293 3.403853 10.096547 3.491724 13 C 3.320654 4.461406 2.999046 10.060911 4.327758 14 C 4.644604 5.947207 2.488126 10.084170 5.773172 15 C 5.784414 7.005954 3.189219 10.402009 6.844827 16 C 4.760236 6.484162 1.305983 8.919395 6.038322 17 C 6.101031 8.100387 2.313767 7.779643 7.417585 18 C 5.317211 7.445015 1.386337 6.880680 6.630124 19 C 8.334505 10.508178 6.508865 1.164210 9.219076 20 C 5.711159 7.957784 2.472692 5.407005 6.946713 21 C 6.638266 8.891887 3.747361 4.842539 7.827158 22 C 7.363759 9.622878 4.894920 3.517806 8.449952 23 C 7.279735 9.512632 5.109062 2.596236 8.279963 24 C 6.441221 8.642206 4.266119 3.518892 7.447718 25 C 5.605330 7.827956 2.881968 4.844383 6.741234 26 C 4.045154 4.427033 4.461353 11.404277 4.691930 27 C 4.422565 4.565159 5.224246 11.580589 4.830254 28 C 5.508217 5.144090 6.574456 12.899820 5.677393 29 C 6.200773 5.583062 7.249505 13.990300 6.342750 30 C 5.938726 5.466207 6.725935 13.855621 6.237644 31 C 4.929118 4.905358 5.397335 12.629073 5.459901 32 H 2.103765 2.155203 6.434912 9.790911 1.081557 33 H 3.243228 2.150737 6.222285 12.377918 3.154268 34 H 3.275610 5.094648 1.951259 8.203539 4.436748 35 H 5.117113 6.165696 3.328851 10.978114 6.178221 36 H 6.971273 8.985004 3.357055 7.734530 8.270040 37 H 7.012551 9.210857 4.088269 5.644829 8.220580 38 H 8.199046 10.434731 5.852632 3.500344 9.252269 39 H 6.688174 8.788858 4.903839 3.502624 7.580554 40 H 5.179441 7.307462 2.534787 5.656392 6.296546 41 H 4.218345 4.647311 4.974071 10.780312 4.646055 42 H 7.147297 6.309135 8.321973 14.992972 7.167155 43 H 6.732542 6.121660 7.483068 14.764932 6.998717 44 H 3.279239 3.965402 4.103227 11.019493 4.132910 45 H 2.541202 4.197309 2.791346 9.264261 3.766788 46 H 5.691853 7.054113 3.014906 9.682689 6.742441 47 H 6.682430 7.988150 3.477943 10.573222 7.802307 48 H 6.127130 7.019223 4.198267 11.369121 7.047291 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 3.429931 1.562969 0.000000 14 C 4.839113 2.559862 1.576554 0.000000 15 C 5.957067 3.943546 2.582004 1.543010 0.000000 16 C 5.496154 2.990888 2.542325 1.510886 2.493507 17 C 7.263005 4.824325 4.852423 3.934808 4.694494 18 C 6.739072 4.423485 4.306590 3.689329 4.369403 19 C 10.475023 9.018696 8.976426 8.951821 9.299502 20 C 7.464693 5.406380 5.321158 4.954076 5.503167 21 C 8.459933 6.460377 6.574792 6.172576 6.796124 22 C 9.346271 7.541131 7.642870 7.372750 7.914788 23 C 9.352220 7.727787 7.674987 7.572481 7.967665 24 C 8.461207 6.872480 6.634862 6.622144 6.903687 25 C 7.477537 5.670699 5.376703 5.257327 5.591172 26 C 3.364606 2.533698 1.531960 2.554530 3.018001 27 C 3.813056 3.608350 2.546989 3.642078 3.685871 28 C 4.476565 4.750785 3.823094 4.789925 4.676559 29 C 4.766051 5.111559 4.369253 5.147368 5.116082 30 C 4.409068 4.417643 3.863496 4.443648 4.655626 31 C 3.708064 3.128176 2.571940 3.145128 3.634928 32 H 3.139246 4.478945 5.250925 6.677254 7.695359 33 H 1.080515 2.873219 3.642488 4.917857 5.986927 34 H 4.449846 2.676428 1.936007 2.492913 3.097253 35 H 4.937670 2.750636 2.175006 1.092503 2.158062 36 H 8.176245 5.781183 5.910671 4.970463 5.692793 37 H 8.700173 6.619295 6.870051 6.340697 7.072445 38 H 10.183444 8.405010 8.605955 8.303618 8.891632 39 H 8.709693 7.322170 6.970223 7.094962 7.245002 40 H 6.926157 5.176030 4.655538 4.632774 4.823256 41 H 4.112683 3.852421 2.742342 3.884808 3.841495 42 H 5.596856 6.159453 5.452737 6.197328 6.078169 43 H 5.039428 5.094981 4.710474 5.116108 5.365427 44 H 2.723489 1.090449 2.194234 2.821665 4.242362 45 H 3.306052 1.090141 2.184335 2.747429 4.202123 46 H 6.154066 4.253712 2.807548 2.178804 1.092143 47 H 6.900632 4.733080 3.531514 2.177722 1.093035 48 H 5.943201 4.266296 2.849016 2.183018 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.446310 0.000000 18 C 2.240315 1.373183 0.000000 19 C 7.764676 6.629118 5.716474 0.000000 20 C 3.609947 2.541625 1.473754 4.242796 0.000000 21 C 4.741021 3.035555 2.509777 3.726916 1.406747 22 C 5.999433 4.416501 3.784380 2.458869 2.431296 23 C 6.349210 5.222079 4.284455 1.432026 2.810770 24 C 5.561208 4.957666 3.775718 2.459160 2.431379 25 C 4.174655 3.775195 2.495572 3.728119 1.406032 26 C 3.890072 6.287027 5.798107 10.348162 6.808298 27 C 4.901651 7.282199 6.600727 10.589532 7.420758 28 C 6.156477 8.574766 7.954184 11.929106 8.802356 29 C 6.608793 9.035198 8.601721 12.979889 9.600920 30 C 5.901052 8.261130 8.009562 12.794309 9.144301 31 C 4.557881 6.898275 6.654466 11.547403 7.812101 32 H 6.826713 8.025991 7.149756 9.033971 7.259163 33 H 5.771958 7.665307 7.278463 11.383284 8.151927 34 H 2.456896 4.222661 3.207344 7.141225 3.816448 35 H 2.123119 4.279712 4.347355 9.832123 5.720063 36 H 3.504574 1.079781 2.215652 6.623769 2.944557 37 H 4.848881 2.746271 2.735156 4.591041 2.165621 38 H 6.886585 5.077601 4.656837 2.681024 3.413609 39 H 6.200689 5.896343 4.644271 2.681857 3.413720 40 H 3.795969 4.047920 2.696995 4.600244 2.155112 41 H 4.923218 7.185354 6.328681 9.832463 6.962645 42 H 7.672109 10.100726 9.677311 13.998173 10.670768 43 H 6.543378 8.818209 8.707789 13.685374 9.917502 44 H 3.392550 5.163477 5.033553 9.924845 6.158354 45 H 2.578625 3.966207 3.576110 8.173226 4.520782 46 H 2.783358 4.825485 4.218638 8.617477 5.117251 47 H 2.696728 4.495039 4.407516 9.461717 5.596468 48 H 3.447941 5.727109 5.426758 10.282372 6.553421 21 22 23 24 25 21 C 0.000000 22 C 1.387796 0.000000 23 C 2.417996 1.406243 0.000000 24 C 2.794816 2.431861 1.405142 0.000000 25 C 2.419678 2.795144 2.418224 1.388966 0.000000 26 C 8.089453 9.132928 9.085853 7.968932 6.755219 27 C 8.760893 9.671757 9.425486 8.195476 7.107054 28 C 10.145771 11.057821 10.788278 9.536827 8.471762 29 C 10.908137 11.919690 11.776552 10.579673 9.433386 30 C 10.386130 11.497068 11.516586 10.414241 9.179476 31 C 9.028668 10.162434 10.242161 9.191534 7.925843 32 H 8.051421 8.509497 8.235098 7.454658 6.936088 33 H 9.170970 10.142654 10.209724 9.305283 8.241683 34 H 5.153724 6.046821 5.888097 4.760918 3.568551 35 H 6.827748 8.099694 8.429544 7.566560 6.188492 36 H 2.935525 4.260062 5.288780 5.300596 4.301639 37 H 1.084468 2.134336 3.394859 3.879063 3.407856 38 H 2.148751 1.084275 2.161819 3.414220 3.879397 39 H 3.879214 3.414477 2.160849 1.084403 2.149863 40 H 3.401487 3.878445 3.399765 2.143708 1.083318 41 H 8.320201 9.116755 8.739164 7.457309 6.470163 42 H 11.984912 12.985854 12.814244 11.596942 10.472123 43 H 11.112938 12.276123 12.378932 11.322615 10.055124 44 H 7.133839 8.294008 8.603858 7.817033 6.576798 45 H 5.474463 6.573586 6.864667 6.132433 4.939877 46 H 6.475573 7.465794 7.348754 6.189545 4.957389 47 H 6.794140 7.953656 8.114866 7.149629 5.835461 48 H 7.861087 8.967530 8.972542 7.857847 6.572694 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414922 1.389141 0.000000 29 C 2.837352 2.436747 1.388804 0.000000 30 C 2.453070 2.794230 2.386634 1.394479 0.000000 31 C 1.399341 2.384119 2.725560 2.400163 1.388039 32 H 5.656863 5.654331 6.474042 7.230277 7.233145 33 H 3.232061 3.782628 4.199710 4.179400 3.676635 34 H 3.210718 3.627889 5.015516 5.901897 5.657910 35 H 2.779110 4.058734 5.017096 5.077180 4.122907 36 H 7.340203 8.357507 9.644755 10.074372 9.255673 37 H 8.395906 9.207512 10.578887 11.228046 10.582255 38 H 10.112711 10.697174 12.085486 12.917902 12.449040 39 H 8.186496 8.228844 9.517281 10.652565 10.628611 40 H 5.932352 6.167794 7.510480 8.521509 8.359760 41 H 2.152157 1.081702 2.147975 3.409373 3.875783 42 H 3.920898 3.412410 2.151002 1.083763 2.167834 43 H 3.419164 3.877653 3.384725 2.167809 1.083997 44 H 2.760212 4.016334 4.958491 5.017842 4.078504 45 H 3.476349 4.508730 5.736170 6.162464 5.454928 46 H 3.342762 3.674774 4.753000 5.458009 5.239759 47 H 4.027511 4.748407 5.659271 5.980824 5.425151 48 H 2.687983 3.215834 3.950117 4.257162 3.866308 31 32 33 34 35 31 C 0.000000 32 H 6.494315 0.000000 33 H 3.162395 4.168978 0.000000 34 H 4.453302 5.066711 5.031079 0.000000 35 H 2.851194 7.157523 4.809846 3.494685 0.000000 36 H 7.895251 8.831024 8.581149 5.264158 5.222986 37 H 9.202396 8.511079 9.343469 5.686026 6.843690 38 H 11.098530 9.271341 10.981401 7.071593 8.968389 39 H 9.482074 7.498097 9.582122 5.039545 8.101722 40 H 7.164742 6.554885 7.656151 2.775683 5.646773 41 H 3.373490 5.326977 4.344324 3.191570 4.540451 42 H 3.394390 8.010113 4.944084 6.955295 6.083648 43 H 2.138570 8.015570 4.158303 6.577875 4.593297 44 H 2.828852 5.171863 2.679439 3.654839 2.567931 45 H 4.123543 4.619647 3.790251 2.566615 3.038025 46 H 4.264479 7.486177 6.338033 2.679955 3.066821 47 H 4.447446 8.651729 6.895578 3.905754 2.516072 48 H 3.083336 7.939883 5.818345 3.771123 2.478371 36 37 38 39 40 36 H 0.000000 37 H 2.311681 0.000000 38 H 4.717534 2.457493 0.000000 39 H 6.314722 4.963434 4.310282 0.000000 40 H 4.775551 4.305216 4.962706 2.472309 0.000000 41 H 8.261841 8.876946 10.163947 7.388568 5.485457 42 H 11.135897 12.310440 13.989418 11.628977 9.540236 43 H 9.763578 11.226056 13.196802 11.589521 9.277512 44 H 6.053683 7.151768 9.104462 8.326205 6.128904 45 H 4.871266 5.585872 7.395932 6.694288 4.617684 46 H 5.835697 6.909034 8.489058 6.415434 4.082865 47 H 5.385077 6.977081 8.879816 7.569472 5.184882 48 H 6.721799 8.138819 9.954750 8.123514 5.739459 41 42 43 44 45 41 H 0.000000 42 H 4.293377 0.000000 43 H 4.959321 2.527577 0.000000 44 H 4.503255 6.018413 4.553972 0.000000 45 H 4.588588 7.221449 6.103832 1.770994 0.000000 46 H 3.520483 6.410740 6.071687 4.786398 4.435518 47 H 4.920490 6.893048 6.002000 4.921842 4.846699 48 H 3.580921 5.151917 4.559108 4.434213 4.761084 46 47 48 46 H 0.000000 47 H 1.774781 0.000000 48 H 1.774373 1.770219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269938 0.0712543 0.0648062 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1366636650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.000437 -0.000270 0.000252 Rot= 1.000000 0.000009 0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1358 741. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1404 618. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221682 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004908 0.000007611 0.000003424 2 9 0.000002650 -0.000000182 0.000009187 3 9 -0.000005427 0.000000768 -0.000000240 4 8 -0.000002169 -0.000001658 -0.000009956 5 7 -0.000000354 -0.000009241 0.000007983 6 7 0.000004625 -0.000003611 0.000004385 7 7 -0.000006913 -0.000004836 0.000004259 8 7 -0.000017806 0.000011350 -0.000011951 9 7 -0.000014599 0.000005179 -0.000012535 10 6 -0.000006919 -0.000000027 -0.000015107 11 6 0.000009051 0.000000338 0.000007854 12 6 0.000010741 -0.000001979 -0.000008981 13 6 -0.000001883 -0.000002337 0.000002853 14 6 0.000018505 0.000013977 0.000006409 15 6 -0.000009238 0.000005266 0.000003247 16 6 0.000020563 -0.000018841 0.000004307 17 6 -0.000001384 0.000000161 -0.000001883 18 6 0.000002506 -0.000001953 0.000006621 19 6 0.000019750 -0.000014316 0.000012801 20 6 0.000001531 0.000001576 -0.000001756 21 6 0.000008368 -0.000008516 -0.000001142 22 6 -0.000004841 0.000005002 -0.000017103 23 6 0.000000633 -0.000001512 -0.000002021 24 6 -0.000015261 0.000005146 0.000001853 25 6 0.000000780 -0.000000663 0.000003386 26 6 -0.000001419 0.000004839 -0.000001904 27 6 0.000005681 -0.000004838 -0.000003446 28 6 -0.000006054 0.000000502 0.000000778 29 6 0.000006307 0.000001743 -0.000003110 30 6 0.000004521 -0.000003078 0.000004749 31 6 -0.000002155 -0.000000077 -0.000002415 32 1 0.000003813 -0.000000830 -0.000000177 33 1 0.000003680 0.000004307 -0.000006072 34 1 0.000001719 -0.000005641 0.000019998 35 1 -0.000006865 0.000008533 -0.000003625 36 1 -0.000000422 0.000001335 0.000004769 37 1 -0.000003891 0.000001312 0.000003835 38 1 0.000000454 -0.000001913 0.000005199 39 1 0.000004107 -0.000004293 -0.000002734 40 1 0.000001155 -0.000000239 -0.000003492 41 1 -0.000003089 0.000004188 -0.000000646 42 1 -0.000001004 0.000001359 -0.000000619 43 1 -0.000004692 0.000003957 0.000000620 44 1 -0.000007811 0.000007009 -0.000006369 45 1 0.000000025 -0.000002471 0.000003673 46 1 0.000002847 0.000000748 0.000002969 47 1 -0.000005058 -0.000004113 0.000000628 48 1 0.000000152 0.000000959 -0.000008502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020563 RMS 0.000006845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025388 RMS 0.000004736 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.45D-08 DEPred=-4.73D-08 R= 9.41D-01 Trust test= 9.41D-01 RLast= 2.25D-03 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00211 0.00230 0.00357 0.00429 0.00768 Eigenvalues --- 0.00904 0.01033 0.01217 0.01506 0.01567 Eigenvalues --- 0.01738 0.01810 0.01925 0.02009 0.02023 Eigenvalues --- 0.02084 0.02092 0.02116 0.02128 0.02129 Eigenvalues --- 0.02130 0.02155 0.02161 0.02166 0.02167 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02235 Eigenvalues --- 0.02289 0.02403 0.02440 0.02514 0.02943 Eigenvalues --- 0.04311 0.04382 0.04611 0.05057 0.05367 Eigenvalues --- 0.05523 0.05592 0.05926 0.06542 0.06578 Eigenvalues --- 0.07230 0.08287 0.08293 0.09731 0.12729 Eigenvalues --- 0.15635 0.15866 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16018 0.16054 0.16281 0.17138 0.17896 Eigenvalues --- 0.18264 0.19046 0.20454 0.21820 0.22082 Eigenvalues --- 0.22146 0.22809 0.23020 0.23270 0.23639 Eigenvalues --- 0.23965 0.24195 0.24363 0.24734 0.24964 Eigenvalues --- 0.25004 0.25024 0.25090 0.25319 0.25779 Eigenvalues --- 0.26597 0.28192 0.28567 0.28943 0.29910 Eigenvalues --- 0.30742 0.32095 0.33023 0.34339 0.34465 Eigenvalues --- 0.34497 0.34734 0.34839 0.34991 0.35222 Eigenvalues --- 0.35340 0.35386 0.35421 0.35468 0.35511 Eigenvalues --- 0.35535 0.35701 0.35823 0.35919 0.35988 Eigenvalues --- 0.38105 0.38372 0.40669 0.41162 0.41865 Eigenvalues --- 0.42425 0.42642 0.44792 0.45020 0.45725 Eigenvalues --- 0.45929 0.46085 0.46266 0.46397 0.47188 Eigenvalues --- 0.47417 0.47920 0.48669 0.49876 0.50912 Eigenvalues --- 0.51190 0.52233 0.52846 0.54364 0.58502 Eigenvalues --- 0.62287 0.64327 1.26133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02301335D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96166 0.10926 -0.03948 -0.03633 0.00489 Iteration 1 RMS(Cart)= 0.00050352 RMS(Int)= 0.00000011 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 3.31269 0.00001 0.00000 0.00004 0.00004 3.31273 R2 3.26327 0.00000 0.00000 -0.00001 -0.00001 3.26326 R3 2.57792 0.00000 0.00000 0.00000 0.00000 2.57792 R4 2.55610 0.00000 0.00001 0.00000 0.00000 2.55611 R5 2.67121 0.00001 0.00001 -0.00001 0.00000 2.67121 R6 1.84853 0.00002 0.00000 0.00001 0.00001 1.84854 R7 2.57343 0.00000 0.00000 0.00001 0.00001 2.57344 R8 2.55306 0.00000 0.00000 0.00000 0.00000 2.55306 R9 2.74801 -0.00001 0.00000 -0.00001 -0.00001 2.74801 R10 2.50387 0.00000 0.00000 -0.00001 -0.00001 2.50386 R11 2.57702 -0.00001 0.00000 0.00000 0.00000 2.57703 R12 2.50484 -0.00001 0.00000 -0.00002 -0.00002 2.50483 R13 2.46795 -0.00002 0.00000 -0.00004 -0.00004 2.46791 R14 2.61980 0.00000 0.00000 0.00001 0.00001 2.61981 R15 2.20004 -0.00002 0.00000 -0.00001 -0.00001 2.20003 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04189 R18 2.95358 -0.00001 0.00000 -0.00002 -0.00002 2.95356 R19 2.06065 0.00001 0.00000 0.00003 0.00002 2.06068 R20 2.06007 0.00000 0.00000 0.00001 0.00001 2.06008 R21 2.97925 -0.00001 0.00001 -0.00004 -0.00003 2.97922 R22 2.89498 0.00000 0.00000 -0.00001 -0.00002 2.89497 R23 2.91587 0.00000 0.00000 0.00000 -0.00001 2.91586 R24 2.85516 0.00000 0.00000 0.00001 0.00001 2.85517 R25 2.06453 0.00001 0.00000 0.00002 0.00002 2.06455 R26 2.06385 0.00000 0.00000 0.00001 0.00001 2.06386 R27 2.06554 0.00001 0.00000 0.00002 0.00002 2.06555 R28 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 R29 2.59494 0.00000 0.00000 0.00001 0.00001 2.59495 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78499 0.00000 0.00000 -0.00001 -0.00001 2.78498 R32 2.70614 0.00001 0.00000 0.00002 0.00001 2.70615 R33 2.65837 0.00000 0.00000 -0.00001 0.00000 2.65836 R34 2.65702 0.00000 0.00000 -0.00001 -0.00001 2.65701 R35 2.62255 -0.00001 0.00000 -0.00001 -0.00001 2.62255 R36 2.04935 0.00001 0.00000 0.00001 0.00001 2.04936 R37 2.65741 0.00000 0.00000 -0.00001 -0.00001 2.65741 R38 2.04898 0.00001 0.00000 0.00001 0.00001 2.04899 R39 2.65533 0.00000 0.00000 -0.00001 -0.00001 2.65533 R40 2.62477 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04923 0.00001 0.00000 0.00001 0.00001 2.04923 R42 2.04718 0.00000 0.00000 0.00001 0.00001 2.04718 R43 2.64475 0.00000 0.00000 0.00001 0.00001 2.64476 R44 2.64437 -0.00001 0.00000 -0.00001 -0.00002 2.64436 R45 2.62510 0.00000 0.00000 0.00000 -0.00001 2.62509 R46 2.04412 0.00000 0.00000 -0.00001 -0.00001 2.04412 R47 2.62446 0.00000 0.00000 0.00000 0.00000 2.62446 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62301 0.00000 0.00000 0.00000 0.00000 2.62302 R51 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 A1 1.55914 0.00000 0.00000 0.00000 0.00000 1.55914 A2 1.86168 0.00001 0.00002 -0.00002 0.00000 1.86168 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11213 0.00001 0.00000 0.00002 0.00002 2.11215 A5 2.26145 -0.00001 0.00000 -0.00003 -0.00003 2.26143 A6 1.78726 -0.00001 0.00000 -0.00002 -0.00002 1.78724 A7 1.78644 0.00000 0.00000 -0.00001 -0.00002 1.78643 A8 1.96522 0.00001 0.00000 0.00002 0.00002 1.96524 A9 2.01104 0.00001 0.00000 0.00002 0.00002 2.01107 A10 2.12178 0.00000 0.00000 0.00001 0.00001 2.12178 A11 2.15034 0.00000 0.00000 -0.00003 -0.00003 2.15031 A12 1.93059 0.00000 0.00000 0.00001 0.00001 1.93060 A13 2.14585 0.00001 0.00000 0.00001 0.00000 2.14585 A14 2.20669 -0.00001 0.00000 -0.00001 -0.00001 2.20668 A15 1.97744 0.00000 0.00000 0.00004 0.00004 1.97748 A16 1.89355 0.00000 -0.00001 -0.00003 -0.00004 1.89351 A17 1.85744 0.00000 0.00000 0.00002 0.00002 1.85746 A18 1.92514 0.00000 0.00000 -0.00005 -0.00005 1.92508 A19 1.91192 0.00000 0.00001 0.00001 0.00002 1.91194 A20 1.89570 0.00000 0.00000 0.00002 0.00002 1.89572 A21 1.91681 0.00000 0.00000 0.00006 0.00006 1.91687 A22 1.92329 0.00000 0.00001 -0.00002 -0.00001 1.92328 A23 1.86984 0.00001 0.00000 0.00004 0.00004 1.86987 A24 1.90671 0.00000 0.00000 -0.00005 -0.00005 1.90666 A25 1.91808 0.00000 -0.00001 -0.00002 -0.00003 1.91805 A26 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A27 1.94985 0.00000 0.00001 -0.00001 -0.00001 1.94984 A28 1.93459 0.00000 0.00001 0.00002 0.00002 1.93461 A29 1.88101 0.00000 -0.00001 -0.00002 -0.00002 1.88099 A30 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A31 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A32 1.88851 0.00000 -0.00001 0.00002 0.00001 1.88852 A33 1.92644 -0.00001 0.00001 -0.00004 -0.00003 1.92640 A34 1.92403 0.00000 0.00000 0.00003 0.00003 1.92405 A35 1.93209 0.00000 0.00000 0.00001 0.00001 1.93210 A36 1.89580 0.00000 0.00000 -0.00001 0.00000 1.89579 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.88845 0.00000 0.00000 0.00001 0.00000 1.88846 A39 1.98007 0.00000 0.00000 -0.00002 -0.00001 1.98005 A40 2.13989 0.00000 -0.00001 -0.00006 -0.00007 2.13982 A41 2.16287 0.00000 0.00001 0.00007 0.00008 2.16295 A42 1.93136 0.00000 0.00000 0.00000 0.00000 1.93136 A43 2.10387 0.00000 0.00000 0.00000 -0.00001 2.10387 A44 2.24771 0.00000 0.00000 0.00001 0.00001 2.24772 A45 1.98891 0.00000 0.00000 -0.00001 -0.00001 1.98890 A46 2.08797 0.00000 0.00000 -0.00002 -0.00001 2.08795 A47 2.20623 0.00001 0.00000 0.00002 0.00002 2.20625 A48 2.11538 0.00000 0.00000 0.00002 0.00002 2.11540 A49 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A50 2.07150 0.00000 0.00000 -0.00002 -0.00002 2.07148 A51 2.11044 0.00000 0.00000 0.00001 0.00001 2.11045 A52 2.09793 0.00000 0.00000 0.00002 0.00002 2.09795 A53 2.07468 0.00000 0.00000 -0.00002 -0.00002 2.07466 A54 2.09192 0.00000 0.00000 0.00002 0.00001 2.09193 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09269 A57 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A58 2.09731 0.00000 0.00000 0.00002 0.00002 2.09732 A59 2.09032 -0.00001 0.00000 -0.00002 -0.00002 2.09030 A60 2.09217 0.00000 0.00000 0.00001 0.00001 2.09218 A61 2.09257 0.00000 0.00000 -0.00001 -0.00001 2.09256 A62 2.09845 0.00000 0.00000 0.00000 0.00000 2.09844 A63 2.10999 0.00000 0.00000 0.00001 0.00001 2.11000 A64 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A65 2.08979 0.00000 0.00000 -0.00001 -0.00001 2.08978 A66 2.10452 0.00002 0.00000 0.00004 0.00004 2.10456 A67 2.13973 -0.00003 0.00000 -0.00004 -0.00004 2.13969 A68 2.03886 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09417 -0.00001 0.00000 -0.00001 -0.00001 2.09416 A70 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A71 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A72 2.06834 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 A74 2.13990 0.00000 0.00000 0.00001 0.00001 2.13991 A75 2.06073 0.00000 0.00000 -0.00001 -0.00001 2.06072 A76 2.10145 0.00000 0.00000 0.00001 0.00001 2.10146 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A80 2.08184 0.00000 0.00000 -0.00001 -0.00001 2.08183 A81 2.08085 -0.00001 0.00000 -0.00001 -0.00002 2.08084 A82 2.05035 0.00001 0.00000 0.00001 0.00001 2.05036 A83 2.15198 0.00000 0.00000 0.00000 0.00000 2.15198 A84 3.14115 0.00000 -0.00003 0.00002 -0.00001 3.14114 A85 3.14223 0.00000 0.00003 0.00000 0.00002 3.14226 D1 0.00101 0.00000 -0.00006 -0.00004 -0.00010 0.00091 D2 3.11468 0.00000 -0.00004 -0.00001 -0.00005 3.11463 D3 0.00609 0.00000 0.00006 0.00002 0.00008 0.00617 D4 -3.11386 0.00000 0.00002 -0.00007 -0.00005 -3.11391 D5 1.26723 0.00000 0.00000 -0.00036 -0.00036 1.26687 D6 -0.83408 0.00000 0.00000 -0.00032 -0.00033 -0.83440 D7 -2.93337 0.00000 -0.00001 -0.00032 -0.00033 -2.93371 D8 0.00038 0.00000 0.00000 -0.00002 -0.00003 0.00035 D9 3.12411 0.00000 -0.00001 0.00001 0.00000 3.12412 D10 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D11 -3.13240 0.00000 0.00001 -0.00002 -0.00001 -3.13242 D12 -3.12286 0.00000 0.00000 -0.00005 -0.00005 -3.12291 D13 0.02904 0.00000 0.00002 -0.00006 -0.00005 0.02899 D14 -1.54345 0.00000 0.00000 0.00040 0.00040 -1.54304 D15 2.59568 0.00000 0.00001 0.00047 0.00048 2.59616 D16 0.55868 0.00000 0.00001 0.00045 0.00046 0.55914 D17 1.57630 0.00000 -0.00001 0.00045 0.00044 1.57674 D18 -0.56776 0.00000 0.00001 0.00051 0.00051 -0.56725 D19 -2.60476 0.00000 0.00001 0.00049 0.00050 -2.60426 D20 0.00048 0.00000 0.00001 0.00005 0.00006 0.00054 D21 3.13444 0.00000 0.00000 -0.00002 -0.00002 3.13442 D22 -0.00112 0.00000 -0.00001 -0.00006 -0.00007 -0.00119 D23 -3.13494 0.00000 0.00000 0.00002 0.00001 -3.13493 D24 0.00130 0.00000 0.00000 0.00004 0.00004 0.00135 D25 3.13214 0.00000 -0.00001 0.00005 0.00004 3.13219 D26 -0.00784 0.00000 0.00004 0.00004 0.00008 -0.00776 D27 -3.12109 0.00000 0.00003 0.00001 0.00004 -3.12105 D28 0.01284 0.00000 0.00000 -0.00002 -0.00002 0.01282 D29 -3.14117 0.00000 -0.00001 -0.00003 -0.00004 -3.14121 D30 0.93625 0.00000 0.00004 0.00004 0.00008 0.93632 D31 3.04757 0.00000 0.00006 0.00002 0.00007 3.04764 D32 -1.11653 -0.00001 0.00004 -0.00003 0.00001 -1.11652 D33 3.06274 0.00000 0.00003 -0.00002 0.00001 3.06275 D34 -1.10913 0.00000 0.00004 -0.00004 0.00001 -1.10912 D35 1.00996 -0.00001 0.00003 -0.00009 -0.00006 1.00990 D36 -1.13468 0.00000 0.00003 -0.00002 0.00001 -1.13467 D37 0.97664 0.00000 0.00005 -0.00004 0.00001 0.97665 D38 3.09572 -0.00001 0.00003 -0.00009 -0.00005 3.09567 D39 -1.06021 0.00000 -0.00003 -0.00001 -0.00004 -1.06025 D40 1.07570 0.00000 -0.00001 -0.00001 -0.00003 1.07567 D41 3.13927 0.00000 -0.00002 0.00001 -0.00002 3.13925 D42 3.11560 0.00000 -0.00004 -0.00004 -0.00008 3.11552 D43 -1.03168 0.00000 -0.00002 -0.00004 -0.00006 -1.03174 D44 1.03190 0.00000 -0.00003 -0.00002 -0.00005 1.03184 D45 1.00310 0.00001 -0.00002 0.00002 0.00000 1.00310 D46 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D47 -1.08060 0.00001 -0.00001 0.00004 0.00002 -1.08058 D48 -0.00939 0.00000 0.00001 -0.00004 -0.00003 -0.00942 D49 -3.13841 0.00000 0.00002 -0.00006 -0.00003 -3.13844 D50 2.07237 0.00000 0.00001 0.00005 0.00006 2.07243 D51 -1.05664 0.00000 0.00002 0.00003 0.00005 -1.05659 D52 -2.10509 0.00000 -0.00001 -0.00003 -0.00003 -2.10512 D53 1.04908 0.00000 0.00001 -0.00005 -0.00004 1.04904 D54 1.01025 0.00000 0.00000 0.00000 0.00000 1.01025 D55 3.10462 0.00000 0.00000 -0.00001 -0.00001 3.10461 D56 -1.08971 0.00000 -0.00001 0.00002 0.00002 -1.08969 D57 -1.13935 0.00000 -0.00002 -0.00001 -0.00002 -1.13938 D58 0.95502 0.00000 -0.00001 -0.00002 -0.00003 0.95499 D59 3.04388 0.00000 -0.00002 0.00002 -0.00001 3.04387 D60 3.08404 0.00000 -0.00001 -0.00003 -0.00004 3.08400 D61 -1.10477 0.00000 0.00000 -0.00004 -0.00005 -1.10482 D62 0.98408 0.00000 -0.00001 -0.00001 -0.00002 0.98406 D63 2.35946 0.00000 0.00000 0.00009 0.00009 2.35955 D64 -0.81300 0.00000 0.00002 0.00012 0.00014 -0.81287 D65 -1.76512 0.00000 0.00001 0.00008 0.00009 -1.76502 D66 1.34561 0.00000 0.00003 0.00011 0.00014 1.34575 D67 0.30044 0.00000 0.00001 0.00009 0.00010 0.30054 D68 -2.87202 0.00000 0.00003 0.00012 0.00015 -2.87187 D69 -0.01181 0.00000 -0.00005 0.00000 -0.00005 -0.01186 D70 -3.13999 0.00000 -0.00003 0.00000 -0.00003 -3.14002 D71 3.10587 0.00000 0.00000 0.00009 0.00009 3.10596 D72 -0.02230 0.00000 0.00001 0.00010 0.00011 -0.02219 D73 2.88154 0.00000 0.00002 0.00072 0.00074 2.88228 D74 -0.26205 0.00000 0.00002 0.00071 0.00073 -0.26133 D75 -0.27416 0.00000 0.00000 0.00072 0.00072 -0.27344 D76 2.86543 0.00000 0.00000 0.00070 0.00070 2.86614 D77 3.13010 0.00000 0.00000 0.00002 0.00002 3.13012 D78 -0.02926 0.00000 0.00001 0.00005 0.00006 -0.02920 D79 -0.00953 0.00000 0.00000 0.00003 0.00004 -0.00949 D80 3.11430 0.00000 0.00001 0.00007 0.00007 3.11437 D81 -3.13313 0.00000 0.00000 -0.00001 -0.00001 -3.13315 D82 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00007 D83 0.00651 0.00000 0.00000 -0.00003 -0.00003 0.00648 D84 3.13957 0.00000 0.00000 -0.00001 -0.00001 3.13956 D85 0.00604 0.00000 0.00000 -0.00002 -0.00002 0.00602 D86 3.13862 0.00000 0.00000 0.00001 0.00001 3.13862 D87 -3.11802 0.00000 0.00000 -0.00005 -0.00006 -3.11807 D88 0.01455 0.00000 0.00000 -0.00002 -0.00003 0.01453 D89 3.13904 0.00000 -0.00001 0.00002 0.00001 3.13906 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00644 0.00000 -0.00001 -0.00001 -0.00001 0.00643 D92 -3.13203 0.00000 0.00000 -0.00003 -0.00003 -3.13206 D93 3.14118 0.00000 0.00001 -0.00001 -0.00001 3.14117 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00354 0.00000 0.00000 0.00001 0.00001 -0.00353 D96 3.14148 0.00000 0.00000 0.00000 0.00001 3.14149 D97 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D98 -3.13310 0.00000 0.00000 -0.00001 -0.00001 -3.13311 D99 3.13808 0.00000 0.00000 0.00001 0.00001 3.13809 D100 0.00505 0.00000 0.00000 -0.00001 -0.00001 0.00504 D101 -3.12978 0.00000 0.00001 -0.00002 -0.00001 -3.12979 D102 0.01185 0.00000 0.00001 -0.00003 -0.00002 0.01183 D103 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00007 D104 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D105 -0.00932 0.00000 -0.00002 0.00007 0.00006 -0.00926 D106 3.13029 0.00000 0.00000 0.00000 0.00000 3.13029 D107 -3.13877 0.00000 0.00000 0.00005 0.00005 -3.13873 D108 0.00083 0.00000 0.00001 -0.00002 -0.00001 0.00082 D109 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D110 -0.00073 0.00000 0.00000 0.00002 0.00002 -0.00071 D111 -0.00059 0.00000 -0.00001 0.00002 0.00001 -0.00058 D112 3.14082 0.00000 -0.00001 0.00004 0.00003 3.14085 D113 -3.14100 0.00000 0.00001 -0.00002 -0.00001 -3.14101 D114 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D115 0.00077 0.00000 0.00001 -0.00004 -0.00003 0.00075 D116 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D117 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 D118 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00086 D121 3.13884 0.00000 0.00001 -0.00006 -0.00005 3.13879 D122 -0.00080 0.00000 -0.00001 0.00001 0.00000 -0.00080 D123 -0.00337 0.00000 0.00001 -0.00005 -0.00005 -0.00342 D124 3.14018 0.00000 -0.00001 0.00001 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002830 0.000006 NO RMS Displacement 0.000504 0.000004 NO Predicted change in Energy=-1.730583D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.976535 6.705654 2 9 0 -1.995860 10.822471 2.785574 3 9 0 2.383832 9.345779 -0.087370 4 8 0 1.104284 8.428013 4.465008 5 7 0 1.121472 11.242404 5.079536 6 7 0 2.158058 10.967243 5.918754 7 7 0 2.672010 12.717648 4.566964 8 7 0 -0.489840 7.369367 6.503986 9 7 0 3.758000 4.169071 12.010775 10 6 0 3.056017 11.876817 5.569575 11 6 0 1.450955 12.285097 4.286131 12 6 0 -0.096752 10.448830 5.108125 13 6 0 -0.042938 9.199532 4.170473 14 6 0 -1.346536 8.337545 4.378033 15 6 0 -1.369902 7.105126 3.449879 16 6 0 -1.470678 7.888023 5.815150 17 6 0 -2.190816 7.267280 8.069162 18 6 0 -0.869896 7.016793 7.789751 19 6 0 2.975325 4.653448 11.297913 20 6 0 0.118794 6.416479 8.703015 21 6 0 -0.124705 6.329942 10.085821 22 6 0 0.804634 5.751239 10.938697 23 6 0 2.011872 5.248691 10.421462 24 6 0 2.270329 5.336265 9.043079 25 6 0 1.331332 5.914356 8.198496 26 6 0 0.077396 9.648140 2.710629 27 6 0 1.191199 9.286676 1.944133 28 6 0 1.294365 9.712029 0.625750 29 6 0 0.324753 10.496060 0.014256 30 6 0 -0.790968 10.864370 0.765313 31 6 0 -0.891413 10.438868 2.082703 32 1 0 4.018105 11.939976 6.059645 33 1 0 0.781522 12.691687 3.541771 34 1 0 0.934235 7.988369 5.322144 35 1 0 -2.205622 8.970214 4.142896 36 1 0 -2.741525 7.060956 8.974749 37 1 0 -1.040574 6.732163 10.504731 38 1 0 0.606740 5.692831 12.003164 39 1 0 3.200634 4.949496 8.641976 40 1 0 1.529465 5.973597 7.135095 41 1 0 1.969226 8.676066 2.382201 42 1 0 0.441460 10.807504 -1.017213 43 1 0 -1.581384 11.474641 0.343564 44 1 0 -0.934437 11.091212 4.834746 45 1 0 -0.229266 10.124597 6.140468 46 1 0 -0.489347 6.482493 3.622322 47 1 0 -2.263900 6.505593 3.639809 48 1 0 -1.380940 7.411474 2.401465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942786 0.000000 3 F 8.761853 5.442070 0.000000 4 O 4.678675 4.262021 4.817019 0.000000 5 N 5.487846 3.893117 5.646915 2.880752 0.000000 6 N 5.995284 5.205076 6.225243 3.109904 1.361805 7 N 7.679559 5.343600 5.754596 4.568274 2.200737 8 N 2.569173 5.293261 7.457222 2.796318 4.430101 9 N 9.381675 12.746724 13.230712 9.061976 10.248190 10 C 7.274144 5.863768 6.233700 4.113828 2.094059 11 C 6.635821 4.033792 5.351388 3.876760 1.351022 12 C 4.119026 3.023320 5.862011 2.437168 1.454182 13 C 4.066683 2.892366 4.903042 1.413545 2.521026 14 C 2.865323 3.021987 5.905252 2.454031 3.875742 15 C 3.734387 3.827764 5.623449 2.983641 5.097037 16 C 1.753021 4.250310 7.198753 2.957179 4.302585 17 C 1.726840 6.371319 9.580009 5.019454 5.975845 18 C 2.557498 6.386922 8.835154 4.116169 5.400611 19 C 8.220386 11.628819 12.328523 8.027249 9.247665 20 C 4.001729 7.674676 9.538451 4.793555 6.117558 21 C 4.720013 8.773690 10.903294 6.124202 7.123771 22 C 6.097500 10.001680 11.704219 7.011674 8.036358 23 C 6.793229 10.268191 11.285390 6.812574 8.077969 24 C 6.323002 9.351748 9.972671 5.645999 7.205000 25 C 5.005214 8.028669 9.029838 4.506546 6.177381 26 C 5.300038 2.383916 3.638663 2.370876 3.040311 27 C 6.463081 3.636487 2.356453 2.664519 3.696009 28 C 7.630920 4.089438 1.352633 4.052743 4.712552 29 C 7.876008 3.629323 2.360780 4.969273 5.181588 30 C 6.957779 2.352652 3.621124 4.818253 4.734222 31 C 5.638167 1.364178 4.078148 3.701584 3.698430 32 H 8.066768 6.938021 6.869243 4.833953 3.136511 33 H 6.810096 3.432150 5.189717 4.374409 2.140260 34 H 4.149750 4.801227 5.762528 0.978206 3.268433 35 H 2.855138 2.305902 6.252942 3.369453 4.136386 36 H 2.458258 7.280859 10.658878 6.082504 6.897821 37 H 4.442450 8.787979 11.434602 6.629825 7.378987 38 H 6.791894 10.865114 12.754728 8.034462 8.888157 39 H 7.147641 9.787381 9.807953 5.825961 7.524266 40 H 4.951173 7.406607 8.016580 3.651617 5.670282 41 H 6.607375 4.526773 2.592140 2.268863 3.818428 42 H 8.907879 4.516851 2.602702 6.012991 6.149952 43 H 7.393490 2.561353 4.521139 5.786282 5.457911 44 H 4.168690 2.323348 6.187461 3.374273 2.075944 45 H 3.534059 3.855282 6.798587 2.732017 2.049283 46 H 4.234723 4.669597 5.496851 2.652325 5.232108 47 H 3.474641 4.408742 6.599994 3.965012 5.997577 48 H 4.625602 3.487201 4.910126 3.386429 5.301901 6 7 8 9 10 6 N 0.000000 7 N 2.270551 0.000000 8 N 4.505393 6.507953 0.000000 9 N 9.267560 11.387180 7.655767 0.000000 10 C 1.324984 1.363703 5.810622 10.069319 0.000000 11 C 2.214090 1.325498 5.731489 11.439513 2.095268 12 C 2.451538 3.620281 3.403827 10.096587 3.491709 13 C 3.320493 4.461535 2.999084 10.060964 4.327686 14 C 4.644493 5.947244 2.488166 10.084206 5.773101 15 C 5.784271 7.006093 3.189341 10.402151 6.844772 16 C 4.760258 6.484220 1.305964 8.919386 6.038357 17 C 6.101367 8.100554 2.313767 7.779693 7.417886 18 C 5.317442 7.445213 1.386342 6.880697 6.630371 19 C 8.334703 10.508520 6.508865 1.164205 9.219405 20 C 5.711406 7.958050 2.472683 5.407027 6.947015 21 C 6.639277 8.892816 3.747435 4.842542 7.828237 22 C 7.364664 9.623769 4.894964 3.517808 8.450971 23 C 7.279944 9.512952 5.109056 2.596239 8.280284 24 C 6.440646 8.641861 4.266032 3.518910 7.447238 25 C 5.604673 7.827530 2.881855 4.844400 6.740675 26 C 4.044905 4.427176 4.461403 11.404375 4.691776 27 C 4.422300 4.565481 5.224387 11.580830 4.830135 28 C 5.507942 5.144397 6.574581 12.900104 5.677247 29 C 6.200494 5.583209 7.249577 13.990513 6.342544 30 C 5.938460 5.466207 6.725927 13.855705 6.237410 31 C 4.928869 4.905342 5.397299 12.629094 5.459687 32 H 2.103766 2.155189 6.435019 9.791351 1.081559 33 H 3.243241 2.150730 6.222393 12.378144 3.154256 34 H 3.275267 5.094727 1.951385 8.203565 4.436577 35 H 5.116981 6.165581 3.328868 10.978127 6.178074 36 H 6.971663 8.985160 3.357063 7.734615 8.270382 37 H 7.014152 9.212295 4.088435 5.644814 8.222244 38 H 8.200368 10.436017 5.852711 3.500335 9.253740 39 H 6.687015 8.788023 4.903710 3.502646 7.579468 40 H 5.177944 7.306362 2.534574 5.656407 6.295175 41 H 4.218099 4.647739 4.974292 10.780638 4.645996 42 H 7.147019 6.309283 8.322052 14.993222 7.166947 43 H 6.732283 6.121564 7.483017 14.764965 6.998459 44 H 3.279325 3.965282 4.103189 11.019546 4.132902 45 H 2.541362 4.197288 2.791297 9.264291 3.766866 46 H 5.691690 7.054338 3.015051 9.682873 6.742413 47 H 6.682337 7.988270 3.478061 10.573348 7.802280 48 H 6.126935 7.019350 4.198394 11.369289 7.047184 11 12 13 14 15 11 C 0.000000 12 C 2.538296 0.000000 13 C 3.430132 1.562957 0.000000 14 C 4.839170 2.559789 1.576538 0.000000 15 C 5.957235 3.943482 2.581981 1.543007 0.000000 16 C 5.496189 2.990868 2.542334 1.510889 2.493510 17 C 7.263078 4.824429 4.852500 3.934807 4.694461 18 C 6.739193 4.423545 4.306667 3.689361 4.369473 19 C 10.475249 9.018735 8.976479 8.951859 9.299643 20 C 7.464864 5.406436 5.321229 4.954105 5.503261 21 C 8.460672 6.460919 6.575148 6.172696 6.796112 22 C 9.346961 7.541581 7.643165 7.372844 7.914797 23 C 9.352429 7.727826 7.675041 7.572514 7.967793 24 C 8.460862 6.872064 6.634630 6.622088 6.903914 25 C 7.477115 5.670209 5.376427 5.257257 5.591418 26 C 3.364879 2.533657 1.531951 2.554501 3.017960 27 C 3.813523 3.608360 2.547013 3.642090 3.685875 28 C 4.477007 4.750765 3.823100 4.789906 4.676534 29 C 4.766330 5.111497 4.369248 5.147324 5.116033 30 C 4.409178 4.417536 3.863464 4.443563 4.655532 31 C 3.708146 3.128061 2.571896 3.145034 3.634826 32 H 3.139223 4.478945 5.250816 6.677177 7.695276 33 H 1.080522 2.873193 3.642822 4.917980 5.987214 34 H 4.449966 2.676305 1.936008 2.493027 3.097505 35 H 4.937562 2.750510 2.174983 1.092514 2.158066 36 H 8.176287 5.781289 5.910748 4.970460 5.692757 37 H 8.701366 6.620255 6.870663 6.340921 7.072375 38 H 10.184462 8.405712 8.606398 8.303759 8.891590 39 H 8.708949 7.321443 6.969784 7.094845 7.245302 40 H 6.925156 5.175026 4.654899 4.632604 4.823640 41 H 4.113230 3.852482 2.742396 3.884871 3.841558 42 H 5.597126 6.159390 5.452734 6.197283 6.078121 43 H 5.039420 5.094847 4.710432 5.116001 5.365313 44 H 2.723313 1.090462 2.194194 2.821542 4.242213 45 H 3.305974 1.090146 2.184340 2.747367 4.202085 46 H 6.154318 4.253654 2.807499 2.178782 1.092147 47 H 6.900764 4.733033 3.531513 2.177747 1.093044 48 H 5.943383 4.266226 2.848998 2.183029 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446322 0.000000 18 C 2.240319 1.373187 0.000000 19 C 7.764670 6.629175 5.716496 0.000000 20 C 3.609935 2.541639 1.473750 4.242822 0.000000 21 C 4.741085 3.035511 2.509783 3.726927 1.406745 22 C 5.999469 4.416485 3.784382 2.458877 2.431295 23 C 6.349200 5.222127 4.284470 1.432034 2.810789 24 C 5.561127 4.957736 3.775715 2.459173 2.431380 25 C 4.174561 3.775269 2.495565 3.728135 1.406028 26 C 3.890064 6.287062 5.798174 10.348255 6.808380 27 C 4.901693 7.282305 6.600888 10.589764 7.420955 28 C 6.156488 8.574828 7.954322 11.929373 8.802547 29 C 6.608767 9.035188 8.601791 12.980083 9.601039 30 C 5.900975 8.261044 8.009545 12.794381 9.144316 31 C 4.557798 6.898197 6.654431 11.547417 7.812085 32 H 6.826773 8.026390 7.150073 9.034396 7.259548 33 H 5.771988 7.665263 7.278526 11.383488 8.152048 34 H 2.456976 4.222798 3.207481 7.141258 3.816553 35 H 2.123137 4.279692 4.347363 9.832138 5.720066 36 H 3.504591 1.079786 2.215663 6.623862 2.944591 37 H 4.849038 2.746161 2.735190 4.591039 2.165634 38 H 6.886657 5.077556 4.656842 2.681024 3.413611 39 H 6.200567 5.896437 4.644267 2.681867 3.413722 40 H 3.795805 4.048034 2.696992 4.600256 2.155112 41 H 4.923321 7.185552 6.328933 9.832782 6.962939 42 H 7.672081 10.100707 9.677384 13.998400 10.670898 43 H 6.543267 8.818059 8.707716 13.685395 9.917461 44 H 3.392516 5.163564 5.033598 9.924897 6.158404 45 H 2.578604 3.966334 3.576170 8.173256 4.520834 46 H 2.783347 4.825482 4.218739 8.617659 5.117386 47 H 2.696743 4.494962 4.407560 9.461843 5.596537 48 H 3.447956 5.727084 5.426837 10.282535 6.553530 21 22 23 24 25 21 C 0.000000 22 C 1.387793 0.000000 23 C 2.418000 1.406239 0.000000 24 C 2.794798 2.431838 1.405137 0.000000 25 C 2.419660 2.795125 2.418228 1.388966 0.000000 26 C 8.089792 9.133226 9.085940 7.968760 6.755011 27 C 8.761333 9.672173 9.425706 8.195443 7.106984 28 C 10.146192 11.058236 10.788521 9.536836 8.471728 29 C 10.908481 11.920027 11.776723 10.579622 9.433292 30 C 10.386376 11.497296 11.516640 10.414072 9.179271 31 C 9.028898 10.162632 10.242164 9.191301 7.925574 32 H 8.052666 8.510699 8.235515 7.454166 6.935526 33 H 9.171567 10.143219 10.209903 9.305008 8.241335 34 H 5.154062 6.047084 5.888140 4.760689 3.568279 35 H 6.827854 8.099775 8.429554 7.566473 6.188392 36 H 2.935405 4.260011 5.288862 5.300746 4.301793 37 H 1.084473 2.134323 3.394856 3.879051 3.407853 38 H 2.148750 1.084280 2.161813 3.414202 3.879382 39 H 3.879201 3.414459 2.160843 1.084407 2.149864 40 H 3.401476 3.878429 3.399767 2.143706 1.083322 41 H 8.320733 9.117265 8.739476 7.457361 6.470181 42 H 11.985260 12.986205 12.814441 11.596926 10.472061 43 H 11.113119 12.276289 12.378933 11.322408 10.054881 44 H 7.134363 8.294451 8.603906 7.816650 6.576349 45 H 5.475048 6.574057 6.864698 6.131986 4.939340 46 H 6.475573 7.465820 7.348924 6.189851 4.957723 47 H 6.793973 7.953535 8.114977 7.149957 5.835827 48 H 7.861117 8.967578 8.972690 7.858072 6.572925 26 27 28 29 30 26 C 0.000000 27 C 1.399547 0.000000 28 C 2.414916 1.389138 0.000000 29 C 2.837355 2.436754 1.388804 0.000000 30 C 2.453065 2.794231 2.386626 1.394479 0.000000 31 C 1.399333 2.384119 2.725552 2.400167 1.388041 32 H 5.656643 5.654099 6.473772 7.229971 7.232847 33 H 3.232610 3.783435 4.200541 4.180045 3.677028 34 H 3.210766 3.628028 5.015657 5.902005 5.657952 35 H 2.779054 4.058707 5.017023 5.077073 4.122759 36 H 7.340234 8.357614 9.644811 10.074346 9.255565 37 H 8.396475 9.208158 10.579499 11.228584 10.582708 38 H 10.113154 10.697729 12.086039 12.918376 12.449406 39 H 8.186131 8.228611 9.517114 10.652353 10.628285 40 H 5.931835 6.167414 7.510175 8.521171 8.359318 41 H 2.152165 1.081699 2.147971 3.409375 3.875780 42 H 3.920903 3.412419 2.151009 1.083765 2.167836 43 H 3.419160 3.877658 3.384725 2.167815 1.084002 44 H 2.760097 4.016258 4.958362 5.017658 4.078275 45 H 3.476326 4.508775 5.736181 6.162418 5.454820 46 H 3.342709 3.674778 4.752997 5.457987 5.239687 47 H 4.027486 4.748415 5.659244 5.980768 5.425053 48 H 2.687937 3.215810 3.950060 4.257091 3.866207 31 32 33 34 35 31 C 0.000000 32 H 6.494056 0.000000 33 H 3.162718 4.168960 0.000000 34 H 4.453304 5.066494 5.031327 0.000000 35 H 2.851050 7.157387 4.809755 3.494759 0.000000 36 H 7.895157 8.831492 8.581040 5.264298 5.222955 37 H 9.202851 8.512950 9.344452 5.686575 6.843913 38 H 11.098868 9.273060 10.982245 7.071971 8.968524 39 H 9.481672 7.496899 9.581530 5.039107 8.101573 40 H 7.164214 6.553441 7.655334 2.774959 5.646577 41 H 3.373489 5.326782 4.345165 3.191770 4.540476 42 H 3.394396 8.009795 4.944707 6.955415 6.083536 43 H 2.138572 8.015260 4.158492 6.577894 4.593121 44 H 2.828630 5.171890 2.679146 3.654741 2.567723 45 H 4.123428 4.619771 3.790101 2.566488 3.037907 46 H 4.264386 7.486106 6.338429 2.680231 3.066814 47 H 4.447354 8.651688 6.895794 3.906013 2.516118 48 H 3.083239 7.939729 5.818694 3.771367 2.478378 36 37 38 39 40 36 H 0.000000 37 H 2.311316 0.000000 38 H 4.717408 2.457469 0.000000 39 H 6.314922 4.963426 4.310269 0.000000 40 H 4.775775 4.305225 4.962695 2.472302 0.000000 41 H 8.262049 8.877677 10.164595 7.388401 5.485138 42 H 11.135858 12.310972 13.989904 11.628810 9.539945 43 H 9.763396 11.226437 13.197102 11.589170 9.277056 44 H 6.053772 7.152713 9.105161 8.325532 6.128002 45 H 4.871396 5.586916 7.396666 6.693536 4.616624 46 H 5.835700 6.908960 8.489021 6.415837 4.083400 47 H 5.384992 6.976748 8.879576 7.569956 5.185524 48 H 6.721765 8.138810 9.954759 8.123800 5.739791 41 42 43 44 45 41 H 0.000000 42 H 4.293380 0.000000 43 H 4.959324 2.527585 0.000000 44 H 4.503240 6.018223 4.553710 0.000000 45 H 4.588701 7.221401 6.103682 1.771022 0.000000 46 H 3.520546 6.410726 6.071601 4.786269 4.435496 47 H 4.920558 6.892987 6.001875 4.921712 4.846671 48 H 3.580946 5.151847 4.558998 4.434039 4.761044 46 47 48 46 H 0.000000 47 H 1.774789 0.000000 48 H 1.774383 1.770236 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269994 0.0712527 0.0648044 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1331696801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000547 -0.000142 0.000219 Rot= 1.000000 0.000007 -0.000007 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3186 1767. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2228 1103. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221685 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006118 0.000001012 -0.000001239 2 9 -0.000002730 0.000001618 0.000002926 3 9 -0.000005558 0.000000581 0.000000818 4 8 -0.000000854 0.000003215 -0.000007347 5 7 -0.000001618 -0.000011931 0.000005736 6 7 0.000002543 -0.000002259 -0.000003799 7 7 -0.000000580 -0.000013510 0.000002816 8 7 -0.000005750 0.000005153 -0.000010727 9 7 -0.000006799 0.000001479 -0.000006215 10 6 0.000004838 0.000011658 -0.000003420 11 6 -0.000002707 0.000002659 0.000002007 12 6 0.000007692 0.000008002 -0.000004747 13 6 -0.000002821 -0.000002974 0.000006783 14 6 0.000011603 0.000011839 0.000002557 15 6 -0.000008977 -0.000001525 0.000000461 16 6 0.000001937 -0.000003977 0.000005406 17 6 0.000002504 0.000005442 0.000002257 18 6 -0.000001382 -0.000004285 0.000003357 19 6 0.000007258 -0.000008452 0.000002724 20 6 0.000000029 0.000000995 -0.000002196 21 6 0.000003931 -0.000005762 0.000004417 22 6 -0.000007032 0.000004115 -0.000008217 23 6 0.000003504 -0.000002561 -0.000001214 24 6 -0.000008517 0.000002264 -0.000000771 25 6 0.000005483 -0.000001831 -0.000001320 26 6 0.000005894 -0.000000116 -0.000002885 27 6 -0.000000245 -0.000003437 0.000001498 28 6 -0.000000687 0.000001445 -0.000003431 29 6 0.000002099 -0.000000264 -0.000001348 30 6 -0.000000618 0.000000269 0.000004702 31 6 0.000001538 0.000005033 -0.000007391 32 1 0.000002799 -0.000002852 -0.000000003 33 1 0.000004734 0.000002101 -0.000002063 34 1 0.000000203 -0.000005760 0.000010125 35 1 -0.000003242 0.000001443 0.000001280 36 1 0.000001003 0.000002157 0.000001563 37 1 0.000000072 -0.000000227 0.000001746 38 1 0.000000339 -0.000001158 0.000001972 39 1 0.000001664 -0.000003055 -0.000002569 40 1 0.000000490 -0.000001288 0.000000179 41 1 -0.000001695 0.000001998 0.000000769 42 1 -0.000000602 0.000000679 0.000001012 43 1 -0.000001666 0.000002480 0.000001667 44 1 -0.000000565 0.000000771 0.000001822 45 1 -0.000000926 -0.000002075 0.000001118 46 1 0.000000608 0.000000777 0.000001198 47 1 -0.000000626 0.000000647 0.000000128 48 1 -0.000000451 -0.000000531 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013510 RMS 0.000004270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012320 RMS 0.000002511 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.14D-08 DEPred=-1.73D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.01D-03 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00172 0.00230 0.00327 0.00381 0.00750 Eigenvalues --- 0.00905 0.01028 0.01227 0.01516 0.01567 Eigenvalues --- 0.01738 0.01813 0.01949 0.02010 0.02024 Eigenvalues --- 0.02084 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02132 0.02160 0.02164 0.02165 0.02167 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02285 0.02423 0.02443 0.02572 0.03051 Eigenvalues --- 0.04364 0.04451 0.04777 0.05098 0.05405 Eigenvalues --- 0.05513 0.05592 0.05964 0.06558 0.06642 Eigenvalues --- 0.07273 0.08289 0.08326 0.09719 0.12771 Eigenvalues --- 0.15674 0.15913 0.15953 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16032 0.16252 0.17162 0.17974 Eigenvalues --- 0.18520 0.19067 0.20610 0.22020 0.22091 Eigenvalues --- 0.22266 0.22888 0.23043 0.23448 0.23717 Eigenvalues --- 0.23953 0.24153 0.24714 0.24805 0.24964 Eigenvalues --- 0.25000 0.25069 0.25196 0.25769 0.25896 Eigenvalues --- 0.26666 0.28281 0.28662 0.29018 0.29920 Eigenvalues --- 0.31278 0.32062 0.32930 0.34376 0.34458 Eigenvalues --- 0.34482 0.34810 0.34919 0.35123 0.35286 Eigenvalues --- 0.35369 0.35387 0.35421 0.35456 0.35479 Eigenvalues --- 0.35639 0.35813 0.35922 0.35963 0.36224 Eigenvalues --- 0.37307 0.38162 0.40592 0.41192 0.41865 Eigenvalues --- 0.42416 0.42629 0.44783 0.45103 0.45763 Eigenvalues --- 0.46062 0.46209 0.46369 0.46531 0.47165 Eigenvalues --- 0.47424 0.48231 0.49216 0.49611 0.50709 Eigenvalues --- 0.51364 0.52158 0.52866 0.54247 0.58550 Eigenvalues --- 0.62233 0.63235 1.25546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.28777555D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36404 -0.29259 -0.10124 0.02185 0.00795 Iteration 1 RMS(Cart)= 0.00056128 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31273 0.00000 0.00002 0.00001 0.00003 3.31276 R2 3.26326 0.00000 -0.00001 0.00001 0.00000 3.26326 R3 2.57792 0.00000 0.00000 0.00001 0.00001 2.57793 R4 2.55611 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67121 0.00000 0.00000 0.00001 0.00001 2.67122 R6 1.84854 0.00001 0.00000 0.00002 0.00002 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00001 2.57344 R8 2.55306 0.00000 0.00000 0.00000 0.00000 2.55306 R9 2.74801 -0.00001 0.00000 -0.00001 -0.00002 2.74799 R10 2.50386 0.00000 0.00000 0.00000 0.00000 2.50386 R11 2.57703 -0.00001 0.00000 -0.00001 -0.00001 2.57702 R12 2.50483 0.00000 -0.00001 -0.00001 -0.00001 2.50481 R13 2.46791 -0.00001 -0.00002 -0.00002 -0.00003 2.46788 R14 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R15 2.20003 -0.00001 0.00000 0.00000 -0.00001 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.95356 0.00000 -0.00001 -0.00001 -0.00001 2.95355 R19 2.06068 0.00000 0.00001 0.00000 0.00001 2.06068 R20 2.06008 0.00000 0.00000 0.00000 0.00001 2.06009 R21 2.97922 0.00000 -0.00002 0.00001 -0.00001 2.97922 R22 2.89497 0.00001 -0.00001 0.00001 0.00000 2.89497 R23 2.91586 0.00001 0.00000 0.00002 0.00001 2.91588 R24 2.85517 0.00000 0.00000 -0.00001 -0.00001 2.85516 R25 2.06455 0.00000 0.00001 0.00000 0.00001 2.06456 R26 2.06386 0.00000 0.00000 0.00000 0.00001 2.06387 R27 2.06555 0.00000 0.00001 0.00000 0.00001 2.06556 R28 2.06417 0.00000 0.00001 0.00000 0.00001 2.06418 R29 2.59495 0.00000 0.00000 0.00001 0.00001 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78498 0.00000 0.00000 0.00001 0.00000 2.78499 R32 2.70615 0.00000 0.00001 0.00000 0.00001 2.70616 R33 2.65836 0.00000 0.00000 0.00001 0.00000 2.65837 R34 2.65701 0.00000 0.00000 0.00001 0.00000 2.65701 R35 2.62255 -0.00001 0.00000 -0.00001 -0.00002 2.62253 R36 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R37 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R38 2.04899 0.00000 0.00000 0.00000 0.00001 2.04900 R39 2.65533 0.00000 0.00000 0.00000 -0.00001 2.65532 R40 2.62476 0.00000 0.00000 -0.00001 -0.00001 2.62476 R41 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64476 0.00000 0.00000 0.00000 0.00000 2.64476 R44 2.64436 0.00000 0.00000 0.00001 0.00001 2.64436 R45 2.62509 0.00000 0.00000 0.00000 0.00000 2.62509 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62446 0.00000 0.00000 0.00000 0.00000 2.62446 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62302 0.00000 0.00000 -0.00001 0.00000 2.62301 R51 2.04847 0.00000 0.00000 0.00000 0.00001 2.04847 A1 1.55914 0.00000 0.00000 -0.00002 -0.00002 1.55912 A2 1.86168 0.00000 -0.00001 0.00004 0.00003 1.86171 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11215 0.00001 0.00001 0.00005 0.00005 2.11220 A5 2.26143 -0.00001 -0.00001 -0.00004 -0.00005 2.26138 A6 1.78724 0.00000 -0.00001 0.00000 -0.00001 1.78723 A7 1.78643 0.00001 -0.00001 0.00001 0.00000 1.78643 A8 1.96524 0.00000 0.00001 0.00001 0.00002 1.96526 A9 2.01107 0.00000 0.00001 -0.00001 0.00000 2.01107 A10 2.12178 0.00000 0.00000 0.00000 0.00001 2.12179 A11 2.15031 0.00000 -0.00001 0.00001 -0.00001 2.15030 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14585 0.00000 0.00000 0.00002 0.00002 2.14587 A14 2.20668 0.00000 0.00000 -0.00001 -0.00002 2.20666 A15 1.97748 0.00000 0.00002 0.00001 0.00003 1.97750 A16 1.89351 0.00000 -0.00002 -0.00003 -0.00004 1.89346 A17 1.85746 0.00000 0.00000 0.00005 0.00005 1.85752 A18 1.92508 0.00000 -0.00002 -0.00002 -0.00004 1.92504 A19 1.91194 0.00000 0.00001 0.00000 0.00001 1.91195 A20 1.89572 0.00000 0.00001 -0.00001 0.00000 1.89572 A21 1.91687 0.00000 0.00002 0.00001 0.00003 1.91691 A22 1.92328 0.00000 -0.00001 0.00001 0.00000 1.92327 A23 1.86987 0.00000 0.00000 -0.00002 -0.00001 1.86986 A24 1.90666 0.00000 -0.00002 0.00000 -0.00002 1.90664 A25 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91804 A26 1.92892 0.00000 0.00000 0.00001 0.00001 1.92894 A27 1.94984 0.00000 0.00000 0.00001 0.00001 1.94985 A28 1.93461 0.00000 0.00001 -0.00001 0.00000 1.93460 A29 1.88099 0.00000 -0.00001 0.00004 0.00003 1.88102 A30 1.91057 0.00000 0.00000 -0.00003 -0.00003 1.91054 A31 1.89775 0.00000 0.00000 0.00001 0.00001 1.89776 A32 1.88852 0.00000 0.00001 -0.00001 -0.00001 1.88851 A33 1.92640 0.00000 -0.00001 -0.00002 -0.00003 1.92637 A34 1.92405 0.00000 0.00001 0.00001 0.00003 1.92408 A35 1.93210 0.00000 0.00000 0.00002 0.00002 1.93213 A36 1.89579 0.00000 0.00000 -0.00001 -0.00001 1.89578 A37 1.89609 0.00000 0.00000 -0.00001 -0.00001 1.89608 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98005 0.00000 -0.00001 0.00001 0.00001 1.98006 A40 2.13982 0.00001 -0.00003 0.00001 -0.00002 2.13980 A41 2.16295 -0.00001 0.00004 -0.00003 0.00001 2.16296 A42 1.93136 0.00000 0.00000 0.00002 0.00002 1.93138 A43 2.10387 0.00000 0.00000 -0.00001 -0.00002 2.10385 A44 2.24772 0.00000 0.00000 0.00000 0.00000 2.24772 A45 1.98890 0.00000 0.00000 -0.00002 -0.00002 1.98888 A46 2.08795 0.00000 -0.00001 -0.00001 -0.00001 2.08794 A47 2.20625 0.00000 0.00001 0.00002 0.00003 2.20628 A48 2.11540 0.00000 0.00001 0.00000 0.00001 2.11541 A49 2.09631 0.00000 0.00000 0.00001 0.00001 2.09632 A50 2.07148 0.00000 -0.00001 -0.00001 -0.00002 2.07146 A51 2.11045 0.00000 0.00000 0.00001 0.00001 2.11046 A52 2.09795 0.00000 0.00001 0.00001 0.00002 2.09797 A53 2.07466 0.00000 -0.00001 -0.00002 -0.00003 2.07463 A54 2.09193 0.00000 0.00001 0.00001 0.00001 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09269 0.00000 -0.00001 0.00000 -0.00001 2.09269 A57 2.09556 0.00000 0.00000 0.00000 0.00001 2.09557 A58 2.09732 0.00000 0.00001 0.00001 0.00001 2.09734 A59 2.09030 0.00000 -0.00001 -0.00001 -0.00002 2.09028 A60 2.09218 0.00000 0.00001 0.00001 0.00001 2.09219 A61 2.09256 0.00000 0.00000 0.00000 -0.00001 2.09255 A62 2.09844 0.00000 0.00000 0.00000 -0.00001 2.09844 A63 2.11000 0.00000 0.00000 0.00000 0.00001 2.11000 A64 2.08337 0.00000 0.00000 0.00001 0.00001 2.08338 A65 2.08978 0.00000 0.00000 -0.00001 -0.00001 2.08977 A66 2.10456 0.00000 0.00001 -0.00001 0.00000 2.10456 A67 2.13969 0.00000 -0.00001 0.00001 0.00000 2.13969 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09416 0.00000 0.00000 0.00000 -0.00001 2.09416 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07494 0.00000 -0.00001 -0.00001 -0.00001 2.07493 A74 2.13991 0.00000 0.00001 0.00001 0.00001 2.13992 A75 2.06072 0.00000 -0.00001 0.00000 -0.00001 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12063 0.00000 0.00000 0.00001 0.00001 2.12064 A80 2.08183 0.00000 0.00000 -0.00001 -0.00001 2.08182 A81 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A82 2.05036 0.00000 0.00000 -0.00001 -0.00001 2.05036 A83 2.15198 0.00000 0.00000 0.00000 0.00000 2.15198 A84 3.14114 0.00000 -0.00001 -0.00002 -0.00003 3.14110 A85 3.14226 0.00000 -0.00003 0.00002 -0.00002 3.14224 D1 0.00091 0.00000 0.00000 0.00000 0.00001 0.00092 D2 3.11463 0.00000 0.00000 0.00002 0.00002 3.11465 D3 0.00617 0.00000 -0.00001 -0.00003 -0.00004 0.00613 D4 -3.11391 0.00000 -0.00004 -0.00005 -0.00009 -3.11400 D5 1.26687 0.00000 -0.00015 -0.00008 -0.00023 1.26665 D6 -0.83440 0.00000 -0.00013 -0.00009 -0.00022 -0.83462 D7 -2.93371 0.00000 -0.00013 -0.00010 -0.00023 -2.93394 D8 0.00035 0.00000 -0.00001 0.00004 0.00003 0.00038 D9 3.12412 0.00000 0.00000 0.00009 0.00009 3.12421 D10 -0.00113 0.00000 -0.00001 0.00005 0.00004 -0.00109 D11 -3.13242 0.00000 -0.00001 -0.00005 -0.00006 -3.13247 D12 -3.12291 0.00000 -0.00001 -0.00002 -0.00003 -3.12293 D13 0.02899 0.00000 -0.00001 -0.00011 -0.00012 0.02887 D14 -1.54304 0.00000 0.00017 0.00019 0.00036 -1.54269 D15 2.59616 0.00000 0.00019 0.00023 0.00042 2.59658 D16 0.55914 0.00000 0.00019 0.00023 0.00042 0.55956 D17 1.57674 0.00000 0.00017 0.00026 0.00043 1.57717 D18 -0.56725 0.00000 0.00020 0.00030 0.00050 -0.56675 D19 -2.60426 0.00000 0.00019 0.00030 0.00049 -2.60377 D20 0.00054 0.00000 0.00002 -0.00011 -0.00010 0.00044 D21 3.13442 0.00000 -0.00001 0.00003 0.00002 3.13443 D22 -0.00119 0.00000 -0.00002 0.00014 0.00012 -0.00107 D23 -3.13493 0.00000 0.00001 0.00000 0.00000 -3.13492 D24 0.00135 0.00000 0.00001 -0.00011 -0.00009 0.00125 D25 3.13219 0.00000 0.00001 -0.00001 0.00001 3.13220 D26 -0.00776 0.00000 0.00000 0.00003 0.00003 -0.00773 D27 -3.12105 0.00000 0.00001 0.00001 0.00002 -3.12103 D28 0.01282 0.00000 -0.00001 -0.00005 -0.00006 0.01276 D29 -3.14121 0.00000 -0.00001 -0.00002 -0.00003 -3.14124 D30 0.93632 0.00000 0.00001 0.00028 0.00029 0.93661 D31 3.04764 0.00000 -0.00001 0.00030 0.00029 3.04793 D32 -1.11652 0.00000 -0.00001 0.00031 0.00029 -1.11623 D33 3.06275 0.00000 -0.00002 0.00024 0.00022 3.06297 D34 -1.10912 0.00000 -0.00003 0.00026 0.00023 -1.10890 D35 1.00990 0.00000 -0.00004 0.00026 0.00023 1.01012 D36 -1.13467 0.00000 -0.00001 0.00021 0.00020 -1.13447 D37 0.97665 0.00000 -0.00003 0.00023 0.00021 0.97685 D38 3.09567 0.00000 -0.00003 0.00024 0.00021 3.09587 D39 -1.06025 0.00000 -0.00001 0.00008 0.00007 -1.06018 D40 1.07567 0.00000 -0.00001 0.00004 0.00003 1.07570 D41 3.13925 0.00000 0.00000 0.00004 0.00003 3.13929 D42 3.11552 0.00000 -0.00002 0.00006 0.00004 3.11557 D43 -1.03174 0.00000 -0.00002 0.00002 0.00000 -1.03174 D44 1.03184 0.00000 -0.00001 0.00002 0.00001 1.03185 D45 1.00310 0.00000 -0.00001 0.00007 0.00006 1.00316 D46 3.13902 0.00000 -0.00001 0.00003 0.00002 3.13904 D47 -1.08058 0.00000 0.00000 0.00003 0.00002 -1.08056 D48 -0.00942 0.00000 -0.00002 -0.00005 -0.00007 -0.00948 D49 -3.13844 0.00000 -0.00003 -0.00005 -0.00007 -3.13851 D50 2.07243 0.00000 0.00001 -0.00005 -0.00004 2.07238 D51 -1.05659 0.00000 0.00001 -0.00006 -0.00005 -1.05665 D52 -2.10512 0.00000 -0.00001 -0.00005 -0.00006 -2.10519 D53 1.04904 0.00000 -0.00002 -0.00005 -0.00007 1.04897 D54 1.01025 0.00000 -0.00001 -0.00003 -0.00004 1.01021 D55 3.10461 0.00000 -0.00001 -0.00004 -0.00006 3.10456 D56 -1.08969 0.00000 0.00000 -0.00002 -0.00002 -1.08971 D57 -1.13938 0.00000 -0.00002 -0.00001 -0.00002 -1.13940 D58 0.95499 0.00000 -0.00002 -0.00002 -0.00004 0.95495 D59 3.04387 0.00000 -0.00001 0.00001 0.00000 3.04387 D60 3.08400 0.00000 -0.00002 0.00002 0.00000 3.08400 D61 -1.10482 0.00000 -0.00003 0.00001 -0.00001 -1.10483 D62 0.98406 0.00000 -0.00002 0.00004 0.00002 0.98408 D63 2.35955 0.00000 0.00006 0.00003 0.00010 2.35965 D64 -0.81287 0.00000 0.00006 0.00005 0.00011 -0.81276 D65 -1.76502 0.00000 0.00006 0.00002 0.00008 -1.76494 D66 1.34575 0.00000 0.00006 0.00004 0.00009 1.34585 D67 0.30054 0.00000 0.00007 0.00000 0.00007 0.30061 D68 -2.87187 0.00000 0.00006 0.00002 0.00008 -2.87179 D69 -0.01186 0.00000 0.00001 0.00006 0.00007 -0.01180 D70 -3.14002 0.00000 0.00001 0.00002 0.00003 -3.13999 D71 3.10596 0.00000 0.00004 0.00008 0.00012 3.10608 D72 -0.02219 0.00000 0.00004 0.00004 0.00008 -0.02211 D73 2.88228 0.00000 0.00029 0.00053 0.00083 2.88310 D74 -0.26133 0.00000 0.00029 0.00053 0.00081 -0.26051 D75 -0.27344 0.00000 0.00030 0.00057 0.00087 -0.27258 D76 2.86614 0.00000 0.00029 0.00057 0.00086 2.86700 D77 3.13012 0.00000 0.00001 0.00001 0.00002 3.13014 D78 -0.02920 0.00000 0.00002 0.00004 0.00006 -0.02914 D79 -0.00949 0.00000 0.00002 0.00002 0.00003 -0.00945 D80 3.11437 0.00000 0.00003 0.00004 0.00007 3.11444 D81 -3.13315 0.00000 -0.00001 -0.00001 -0.00001 -3.13316 D82 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D83 0.00648 0.00000 -0.00001 -0.00001 -0.00002 0.00646 D84 3.13956 0.00000 0.00000 -0.00001 -0.00001 3.13955 D85 0.00602 0.00000 -0.00001 -0.00002 -0.00002 0.00600 D86 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11807 0.00000 -0.00002 -0.00004 -0.00006 -3.11813 D88 0.01453 0.00000 -0.00001 -0.00002 -0.00003 0.01450 D89 3.13906 0.00000 0.00001 0.00001 0.00002 3.13908 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00643 0.00000 -0.00001 0.00000 -0.00001 0.00642 D92 -3.13206 0.00000 -0.00001 -0.00001 -0.00002 -3.13208 D93 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D94 0.00300 0.00000 0.00000 -0.00001 -0.00002 0.00299 D95 -0.00353 0.00000 0.00000 0.00000 0.00001 -0.00352 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13311 0.00000 0.00000 0.00000 -0.00001 -3.13312 D99 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D100 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D101 -3.12979 0.00000 0.00000 -0.00002 -0.00003 -3.12982 D102 0.01183 0.00000 -0.00001 -0.00004 -0.00005 0.01178 D103 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D104 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D105 -0.00926 0.00000 0.00002 -0.00002 0.00000 -0.00926 D106 3.13029 0.00000 0.00000 0.00003 0.00003 3.13031 D107 -3.13873 0.00000 0.00002 -0.00003 -0.00001 -3.13873 D108 0.00082 0.00000 -0.00001 0.00002 0.00002 0.00084 D109 3.14104 0.00000 0.00000 0.00002 0.00002 3.14106 D110 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D111 -0.00058 0.00000 0.00000 0.00003 0.00004 -0.00054 D112 3.14085 0.00000 0.00001 0.00002 0.00003 3.14088 D113 -3.14101 0.00000 0.00000 0.00000 -0.00001 -3.14102 D114 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D115 0.00075 0.00000 -0.00001 0.00002 0.00000 0.00075 D116 -3.14108 0.00000 0.00000 0.00001 0.00000 -3.14107 D117 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D118 -3.14097 0.00000 0.00001 0.00000 0.00001 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 -0.00001 -3.14137 D120 0.00086 0.00000 0.00000 0.00001 0.00001 0.00086 D121 3.13879 0.00000 -0.00002 0.00004 0.00002 3.13880 D122 -0.00080 0.00000 0.00000 -0.00001 -0.00001 -0.00080 D123 -0.00342 0.00000 -0.00002 0.00003 0.00001 -0.00341 D124 3.14018 0.00000 0.00000 -0.00002 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003068 0.000006 NO RMS Displacement 0.000561 0.000004 NO Predicted change in Energy=-8.547849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.976706 6.705743 2 9 0 -1.995684 10.822548 2.785673 3 9 0 2.383831 9.345529 -0.087357 4 8 0 1.104264 8.427739 4.464997 5 7 0 1.121648 11.242374 5.079321 6 7 0 2.158663 10.967076 5.917970 7 7 0 2.671757 12.717975 4.566496 8 7 0 -0.489918 7.369442 6.504087 9 7 0 3.757914 4.168972 12.010791 10 6 0 3.056313 11.876924 5.568705 11 6 0 1.450620 12.285382 4.286115 12 6 0 -0.096502 10.448716 5.108198 13 6 0 -0.042864 9.199429 4.170533 14 6 0 -1.346569 8.337619 4.378130 15 6 0 -1.370113 7.105167 3.450013 16 6 0 -1.470721 7.888114 5.815247 17 6 0 -2.190888 7.267455 8.069262 18 6 0 -0.869983 7.016864 7.789851 19 6 0 2.975258 4.653360 11.297922 20 6 0 0.118699 6.416497 8.703091 21 6 0 -0.125190 6.329050 10.085773 22 6 0 0.804159 5.750329 10.938615 23 6 0 2.011805 5.248644 10.421494 24 6 0 2.270640 5.337111 9.043243 25 6 0 1.331637 5.915222 8.198684 26 6 0 0.077489 9.648059 2.710695 27 6 0 1.191255 9.286518 1.944180 28 6 0 1.294416 9.711867 0.625794 29 6 0 0.324855 10.495971 0.014316 30 6 0 -0.790819 10.864368 0.765400 31 6 0 -0.891268 10.438872 2.082789 32 1 0 4.018624 11.940059 6.058344 33 1 0 0.780817 12.692113 3.542159 34 1 0 0.934299 7.988241 5.322236 35 1 0 -2.205599 8.970383 4.143021 36 1 0 -2.741593 7.061251 8.974880 37 1 0 -1.041400 6.730539 10.504643 38 1 0 0.605947 5.691217 12.002988 39 1 0 3.201259 4.951010 8.642213 40 1 0 1.530095 5.975145 7.135383 41 1 0 1.969257 8.675874 2.382240 42 1 0 0.441564 10.807403 -1.017157 43 1 0 -1.581208 11.474696 0.343674 44 1 0 -0.934266 11.091064 4.834961 45 1 0 -0.228822 10.124483 6.140571 46 1 0 -0.489602 6.482465 3.622459 47 1 0 -2.264154 6.505708 3.639997 48 1 0 -1.381148 7.411458 2.401576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942771 0.000000 3 F 8.761884 5.442063 0.000000 4 O 4.678716 4.262032 4.817007 0.000000 5 N 5.487995 3.892921 5.646742 2.880950 0.000000 6 N 5.995801 5.204880 6.224473 3.109843 1.361808 7 N 7.679670 5.343125 5.754532 4.568749 2.200733 8 N 2.569177 5.293191 7.457245 2.796301 4.430205 9 N 9.381725 12.746637 13.230648 9.061896 10.248326 10 C 7.274556 5.863417 6.233076 4.114067 2.094058 11 C 6.635751 4.033389 5.351718 3.877290 1.351023 12 C 4.119079 3.023369 5.861985 2.437190 1.454173 13 C 4.066716 2.892379 4.903043 1.413548 2.521034 14 C 2.865320 3.021943 5.905282 2.454027 3.875741 15 C 3.734314 3.827742 5.623550 2.983610 5.097059 16 C 1.753037 4.250271 7.198776 2.957181 4.302677 17 C 1.726842 6.371272 9.580026 5.019464 5.976004 18 C 2.557518 6.386879 8.835180 4.116172 5.400787 19 C 8.220441 11.628737 12.328455 8.027167 9.247809 20 C 4.001756 7.674616 9.538450 4.793524 6.117737 21 C 4.720030 8.773923 10.903528 6.124474 7.124600 22 C 6.097518 10.001849 11.704396 7.011870 8.037082 23 C 6.793280 10.268113 11.285337 6.812499 8.078118 24 C 6.323055 9.351401 9.972366 5.645595 7.204512 25 C 5.005272 8.028300 9.029540 4.506091 6.176817 26 C 5.300065 2.383924 3.638658 2.370870 3.040148 27 C 6.463121 3.636493 2.356451 2.664505 3.695853 28 C 7.630943 4.089431 1.352632 4.052730 4.712345 29 C 7.876019 3.629322 2.360771 4.969268 5.181339 30 C 6.957775 2.352648 3.621115 4.818248 4.733956 31 C 5.638173 1.364181 4.078138 3.701583 3.698196 32 H 8.067340 6.937659 6.868317 4.834112 3.136514 33 H 6.809778 3.431691 5.190633 4.375059 2.140275 34 H 4.149866 4.801275 5.762558 0.978216 3.268561 35 H 2.855128 2.305856 6.252976 3.369469 4.136324 36 H 2.458250 7.280798 10.658895 6.082512 6.897957 37 H 4.442468 8.788497 11.435071 6.630360 7.380348 38 H 6.791901 10.865447 12.755051 8.034811 8.889233 39 H 7.147705 9.786840 9.807415 5.825304 7.523313 40 H 4.951262 7.405971 8.016005 3.650686 5.669032 41 H 6.607438 4.526778 2.592145 2.268846 3.818326 42 H 8.907884 4.516849 2.602692 6.012984 6.149696 43 H 7.393462 2.561337 4.521137 5.786278 5.457633 44 H 4.168509 2.323422 6.187559 3.374282 2.075907 45 H 3.534276 3.855442 6.798515 2.731960 2.049317 46 H 4.234644 4.669562 5.496953 2.652238 5.232142 47 H 3.474537 4.408747 6.600115 3.964980 5.997609 48 H 4.625552 3.487222 4.910244 3.386414 5.301908 6 7 8 9 10 6 N 0.000000 7 N 2.270550 0.000000 8 N 4.505717 6.508246 0.000000 9 N 9.267917 11.387832 7.655774 0.000000 10 C 1.324985 1.363699 5.811032 10.070017 0.000000 11 C 2.214093 1.325491 5.731628 11.439857 2.095263 12 C 2.451571 3.620254 3.403706 10.096410 3.491717 13 C 3.320367 4.461628 2.999031 10.060868 4.327675 14 C 4.644545 5.947264 2.488154 10.084189 5.773172 15 C 5.784239 7.006202 3.189350 10.402155 6.844836 16 C 4.760566 6.484370 1.305947 8.919384 6.038661 17 C 6.101955 8.100794 2.313758 7.779749 7.418431 18 C 5.317970 7.445576 1.386344 6.880716 6.630948 19 C 8.335089 10.509150 6.508871 1.164201 9.220107 20 C 5.711928 7.958527 2.472678 5.407045 6.947676 21 C 6.640621 8.894026 3.747521 4.842533 7.829736 22 C 7.365868 9.624963 4.895018 3.517800 8.452414 23 C 7.280368 9.513540 5.109059 2.596238 8.280982 24 C 6.440215 8.641719 4.265953 3.518931 7.447070 25 C 5.604182 7.827270 2.881749 4.844416 6.740414 26 C 4.044466 4.427032 4.461376 11.404285 4.691424 27 C 4.421670 4.565449 5.224393 11.580746 4.829682 28 C 5.507231 5.144208 6.574582 12.900025 5.676629 29 C 6.199833 5.582794 7.249564 13.990434 6.341856 30 C 5.937927 5.465677 6.725889 13.855617 6.236781 31 C 4.928457 4.904922 5.397255 12.629005 5.459213 32 H 2.103771 2.155183 6.435540 9.792313 1.081561 33 H 3.243253 2.150718 6.222429 12.378399 3.154252 34 H 3.275274 5.095124 1.951430 8.203437 4.436840 35 H 5.117031 6.165418 3.328844 10.978107 6.178048 36 H 6.972280 8.985363 3.357058 7.734702 8.270940 37 H 7.016139 9.214039 4.088615 5.644778 8.224354 38 H 8.202015 10.437639 5.852800 3.500312 9.255661 39 H 6.685922 8.787354 4.903589 3.502680 7.578638 40 H 5.176540 7.305363 2.534374 5.656416 6.294030 41 H 4.217448 4.647909 4.974327 10.780560 4.645641 42 H 7.146321 6.308821 8.322040 14.993144 7.166196 43 H 6.731797 6.120921 7.482962 14.764872 6.997810 44 H 3.279404 3.965138 4.102914 11.019276 4.132878 45 H 2.541574 4.197293 2.791159 9.263998 3.766987 46 H 5.691609 7.054572 3.015047 9.682859 6.742520 47 H 6.682385 7.988359 3.478069 10.573355 7.802387 48 H 6.126802 7.019404 4.198410 11.369287 7.047138 11 12 13 14 15 11 C 0.000000 12 C 2.538257 0.000000 13 C 3.430301 1.562949 0.000000 14 C 4.839170 2.559765 1.576534 0.000000 15 C 5.957368 3.943473 2.581990 1.543015 0.000000 16 C 5.496221 2.990832 2.542323 1.510885 2.493484 17 C 7.263083 4.824394 4.852486 3.934791 4.694409 18 C 6.739336 4.423476 4.306643 3.689358 4.369453 19 C 10.475577 9.018567 8.976384 8.951841 9.299639 20 C 7.465085 5.406325 5.321174 4.954090 5.503241 21 C 8.461507 6.461325 6.575402 6.172787 6.795992 22 C 9.347758 7.541869 7.643342 7.372900 7.914683 23 C 9.352726 7.727666 7.674952 7.572496 7.967785 24 C 8.460565 6.871422 6.634237 6.621972 6.904008 25 C 7.476716 5.669502 5.375990 5.257131 5.591538 26 C 3.364954 2.533643 1.531953 2.554513 3.018020 27 C 3.813806 3.608328 2.547015 3.642125 3.685978 28 C 4.477201 4.750741 3.823099 4.789926 4.676625 29 C 4.766299 5.111498 4.369254 5.147332 5.116101 30 C 4.408942 4.417549 3.863469 4.443550 4.655569 31 C 3.707922 3.128074 2.571902 3.145021 3.634857 32 H 3.139217 4.478967 5.250768 6.677274 7.695327 33 H 1.080526 2.873151 3.643096 4.917951 5.987400 34 H 4.450343 2.676247 1.936038 2.493142 3.097637 35 H 4.937371 2.750513 2.175003 1.092520 2.158084 36 H 8.176229 5.781233 5.910727 4.970444 5.692718 37 H 8.702673 6.621124 6.871203 6.341134 7.072213 38 H 10.185608 8.406269 8.606733 8.303867 8.891426 39 H 8.708234 7.320469 6.969169 7.094664 7.245466 40 H 6.924141 5.173793 4.654089 4.632377 4.823910 41 H 4.113669 3.852424 2.742396 3.884932 3.841699 42 H 5.597081 6.159394 5.452740 6.197288 6.078185 43 H 5.039051 5.094867 4.710434 5.115970 5.365323 44 H 2.723107 1.090467 2.194162 2.821373 4.242101 45 H 3.305906 1.090151 2.184343 2.747442 4.202133 46 H 6.154572 4.253598 2.807464 2.178768 1.092152 47 H 6.900844 4.733037 3.531533 2.177774 1.093047 48 H 5.943529 4.266269 2.849044 2.183057 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.446312 0.000000 18 C 2.240318 1.373192 0.000000 19 C 7.764669 6.629239 5.716520 0.000000 20 C 3.609925 2.541665 1.473751 4.242844 0.000000 21 C 4.741153 3.035462 2.509793 3.726932 1.406747 22 C 5.999509 4.416465 3.784386 2.458885 2.431296 23 C 6.349197 5.222186 4.284490 1.432037 2.810808 24 C 5.561057 4.957832 3.775722 2.459183 2.431383 25 C 4.174480 3.775377 2.495575 3.728145 1.406031 26 C 3.890065 6.287055 5.798165 10.348166 6.808340 27 C 4.901715 7.282318 6.600902 10.589680 7.420935 28 C 6.156499 8.574830 7.954331 11.929293 8.802528 29 C 6.608768 9.035178 8.601789 12.980004 9.601012 30 C 5.900958 8.261016 8.009523 12.794295 9.144272 31 C 4.557782 6.898171 6.654408 11.547330 7.812037 32 H 6.827171 8.027145 7.150835 9.035362 7.260429 33 H 5.771894 7.665025 7.278494 11.383716 8.152115 34 H 2.457073 4.222852 3.207511 7.141132 3.816512 35 H 2.123132 4.279667 4.347352 9.832119 5.720046 36 H 3.504583 1.079787 2.215669 6.623960 2.944631 37 H 4.849199 2.746030 2.735225 4.591025 2.165650 38 H 6.886730 5.077500 4.656848 2.681027 3.413614 39 H 6.200461 5.896562 4.644275 2.681876 3.413727 40 H 3.795670 4.048199 2.697014 4.600254 2.155119 41 H 4.923368 7.185588 6.328970 9.832703 6.962938 42 H 7.672081 10.100695 9.677382 13.998322 10.670872 43 H 6.543232 8.818010 8.707678 13.685304 9.917404 44 H 3.392290 5.163312 5.033350 9.924630 6.158144 45 H 2.578662 3.966380 3.576103 8.172979 4.520668 46 H 2.783301 4.825417 4.218700 8.617634 5.117344 47 H 2.696719 4.494888 4.407526 9.461842 5.596505 48 H 3.447952 5.727048 5.426831 10.282526 6.553516 21 22 23 24 25 21 C 0.000000 22 C 1.387785 0.000000 23 C 2.418002 1.406240 0.000000 24 C 2.794783 2.431821 1.405133 0.000000 25 C 2.419650 2.795111 2.418231 1.388963 0.000000 26 C 8.090036 9.133401 9.085860 7.968396 6.754626 27 C 8.761575 9.672350 9.425635 8.195095 7.106628 28 C 10.146424 11.058409 10.788454 9.536505 8.471396 29 C 10.908713 11.920200 11.776655 10.579293 9.432961 30 C 10.386603 11.497463 11.516563 10.413730 9.178920 31 C 9.029134 10.162803 10.242085 9.190949 7.925205 32 H 8.054489 8.512496 8.236470 7.454126 6.935388 33 H 9.172148 10.143790 10.210084 9.304706 8.240927 34 H 5.154291 6.047222 5.888026 4.760272 3.567806 35 H 6.827960 8.099845 8.429535 7.566343 6.188251 36 H 2.935263 4.259945 5.288954 5.300925 4.301984 37 H 1.084475 2.134299 3.394847 3.879038 3.407858 38 H 2.148745 1.084284 2.161812 3.414189 3.879373 39 H 3.879190 3.414448 2.160839 1.084412 2.149862 40 H 3.401473 3.878415 3.399761 2.143694 1.083321 41 H 8.320981 9.117446 8.739413 7.457019 6.469836 42 H 11.985487 12.986376 12.814375 11.596605 10.471742 43 H 11.113332 12.276446 12.378850 11.322066 10.054531 44 H 7.134592 8.294586 8.603636 7.815947 6.575583 45 H 5.475461 6.574306 6.864439 6.131211 4.938496 46 H 6.475397 7.465654 7.348894 6.189965 4.957874 47 H 6.793704 7.953299 8.114970 7.150177 5.836096 48 H 7.861038 8.967494 8.972680 7.858130 6.573004 26 27 28 29 30 26 C 0.000000 27 C 1.399547 0.000000 28 C 2.414910 1.389138 0.000000 29 C 2.837359 2.436760 1.388803 0.000000 30 C 2.453067 2.794235 2.386620 1.394479 0.000000 31 C 1.399336 2.384121 2.725543 2.400166 1.388039 32 H 5.656197 5.653462 6.472923 7.229079 7.232089 33 H 3.232997 3.784187 4.201289 4.180504 3.677103 34 H 3.210804 3.628060 5.015689 5.902046 5.657994 35 H 2.779082 4.058751 5.017050 5.077089 4.122755 36 H 7.340219 8.357623 9.644811 10.074330 9.255527 37 H 8.396991 9.208654 10.579981 11.229073 10.583203 38 H 10.113485 10.698056 12.086362 12.918705 12.449732 39 H 8.185543 8.228026 9.516553 10.651803 10.627732 40 H 5.931123 6.166733 7.509553 8.520568 8.358698 41 H 2.152164 1.081697 2.147973 3.409380 3.875783 42 H 3.920906 3.412424 2.151010 1.083765 2.167838 43 H 3.419162 3.877666 3.384726 2.167823 1.084005 44 H 2.760149 4.016322 4.958457 5.017783 4.078394 45 H 3.476328 4.508714 5.736136 6.162431 5.454881 46 H 3.342737 3.674863 4.753079 5.458046 5.239713 47 H 4.027563 4.748532 5.659355 5.980864 5.425121 48 H 2.688040 3.215948 3.950181 4.257192 3.866283 31 32 33 34 35 31 C 0.000000 32 H 6.493507 0.000000 33 H 3.162708 4.168953 0.000000 34 H 4.453347 5.066732 5.031763 0.000000 35 H 2.851050 7.157401 4.809469 3.494869 0.000000 36 H 7.895122 8.832298 8.580702 5.264342 5.222924 37 H 9.203363 8.515428 9.345427 5.687050 6.844157 38 H 11.099199 9.275407 10.983112 7.072240 8.968656 39 H 9.481110 7.496084 9.580907 5.038465 8.101370 40 H 7.163558 6.552327 7.654432 2.773992 5.646334 41 H 3.373489 5.326213 4.346030 3.191795 4.540540 42 H 3.394395 8.008806 4.945158 6.955456 6.083548 43 H 2.138567 8.014495 4.158313 6.577935 4.593091 44 H 2.828720 5.171903 2.678844 3.654652 2.567558 45 H 4.123502 4.619943 3.789965 2.566330 3.038058 46 H 4.264396 7.486185 6.338781 2.680317 3.066817 47 H 4.447414 8.651813 6.895870 3.906141 2.516164 48 H 3.083317 7.939629 5.818964 3.771502 2.478426 36 37 38 39 40 36 H 0.000000 37 H 2.310887 0.000000 38 H 4.717251 2.457434 0.000000 39 H 6.315162 4.963418 4.310262 0.000000 40 H 4.776054 4.305243 4.962685 2.472282 0.000000 41 H 8.262084 8.878165 10.164920 7.387809 5.484448 42 H 11.135841 12.311452 13.990231 11.628271 9.539367 43 H 9.763335 11.226918 13.197419 11.588625 9.276453 44 H 6.053491 7.153387 9.105559 8.324542 6.126797 45 H 4.871419 5.587867 7.397204 6.692421 4.615241 46 H 5.835655 6.908725 8.488791 6.416054 4.083771 47 H 5.384938 6.976320 8.879217 7.570336 5.186092 48 H 6.721739 8.138720 9.954641 8.123904 5.739970 41 42 43 44 45 41 H 0.000000 42 H 4.293385 0.000000 43 H 4.959330 2.527597 0.000000 44 H 4.503269 6.018360 4.553830 0.000000 45 H 4.588580 7.221417 6.103772 1.771030 0.000000 46 H 3.520678 6.410787 6.071606 4.786133 4.435447 47 H 4.920705 6.893081 6.001916 4.921588 4.846749 48 H 3.581108 5.151937 4.559045 4.434023 4.761138 46 47 48 46 H 0.000000 47 H 1.774791 0.000000 48 H 1.774383 1.770245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270003 0.0712527 0.0648033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1353165397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000511 -0.000129 0.000197 Rot= 1.000000 0.000007 -0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3695 3602. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3690 3689. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221685 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001132 0.000000746 0.000000769 2 9 -0.000000540 0.000002436 0.000003713 3 9 -0.000003563 0.000000254 0.000000911 4 8 0.000001342 0.000002003 0.000000516 5 7 0.000001662 -0.000008104 0.000004075 6 7 -0.000005167 0.000005163 0.000004290 7 7 -0.000001832 0.000000379 0.000011944 8 7 0.000002942 -0.000002334 -0.000003303 9 7 0.000000871 -0.000003774 -0.000000628 10 6 0.000013835 -0.000000906 -0.000012536 11 6 -0.000000643 -0.000002950 -0.000008409 12 6 0.000002598 0.000007551 -0.000002815 13 6 -0.000001618 -0.000004453 0.000005696 14 6 0.000005867 0.000005991 -0.000001003 15 6 -0.000003646 -0.000002095 -0.000002035 16 6 -0.000008272 0.000004396 0.000001847 17 6 0.000003130 0.000001049 0.000004275 18 6 -0.000004029 -0.000000009 0.000003679 19 6 -0.000003312 -0.000000556 -0.000004199 20 6 -0.000001012 0.000000840 -0.000002283 21 6 0.000000135 -0.000002296 0.000004156 22 6 -0.000004774 0.000001259 0.000000294 23 6 0.000003828 -0.000003583 -0.000001163 24 6 -0.000001171 -0.000001394 -0.000001773 25 6 0.000002819 -0.000000607 -0.000002772 26 6 0.000002384 -0.000001125 -0.000003390 27 6 -0.000002538 -0.000000659 0.000001862 28 6 0.000001391 0.000000716 -0.000005557 29 6 -0.000000144 0.000000399 0.000000876 30 6 -0.000002321 0.000002042 0.000002313 31 6 0.000000272 0.000000774 -0.000005035 32 1 0.000001229 -0.000003398 0.000000295 33 1 0.000004261 0.000000428 0.000001333 34 1 -0.000005131 0.000000195 -0.000002272 35 1 0.000001122 -0.000000151 0.000000630 36 1 0.000000573 0.000001835 -0.000000210 37 1 0.000002112 -0.000001245 0.000000011 38 1 0.000000494 -0.000000883 -0.000001018 39 1 -0.000001045 -0.000001897 -0.000001936 40 1 -0.000000421 -0.000001894 0.000001114 41 1 -0.000001556 0.000000139 0.000000053 42 1 -0.000000412 0.000000516 0.000001018 43 1 0.000000580 0.000001391 0.000001971 44 1 0.000001074 -0.000000350 0.000004078 45 1 0.000000072 -0.000001745 -0.000001173 46 1 -0.000001832 0.000001367 0.000000060 47 1 0.000000371 0.000003991 0.000000544 48 1 -0.000001113 0.000000548 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013835 RMS 0.000003303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008190 RMS 0.000001634 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.97D-09 DEPred=-8.55D-09 R= 9.32D-01 Trust test= 9.32D-01 RLast= 2.22D-03 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00150 0.00230 0.00277 0.00398 0.00733 Eigenvalues --- 0.00905 0.01026 0.01257 0.01524 0.01573 Eigenvalues --- 0.01738 0.01812 0.01948 0.02012 0.02022 Eigenvalues --- 0.02083 0.02091 0.02116 0.02127 0.02129 Eigenvalues --- 0.02130 0.02161 0.02163 0.02166 0.02179 Eigenvalues --- 0.02188 0.02194 0.02215 0.02225 0.02232 Eigenvalues --- 0.02286 0.02429 0.02442 0.02852 0.03470 Eigenvalues --- 0.04345 0.04549 0.04748 0.05095 0.05438 Eigenvalues --- 0.05516 0.05564 0.05937 0.06562 0.06669 Eigenvalues --- 0.07282 0.08319 0.08389 0.09713 0.12715 Eigenvalues --- 0.15515 0.15800 0.15937 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16014 0.16132 0.16144 0.17131 0.18173 Eigenvalues --- 0.18692 0.19076 0.20575 0.22015 0.22068 Eigenvalues --- 0.22285 0.22814 0.23158 0.23223 0.23676 Eigenvalues --- 0.23914 0.24126 0.24709 0.24761 0.24991 Eigenvalues --- 0.25009 0.25052 0.25163 0.25775 0.26100 Eigenvalues --- 0.26773 0.28198 0.28644 0.29013 0.29917 Eigenvalues --- 0.30959 0.31979 0.33445 0.34385 0.34465 Eigenvalues --- 0.34536 0.34819 0.34926 0.35157 0.35332 Eigenvalues --- 0.35358 0.35388 0.35433 0.35465 0.35484 Eigenvalues --- 0.35691 0.35826 0.35932 0.36046 0.36571 Eigenvalues --- 0.37099 0.38148 0.40728 0.41232 0.41867 Eigenvalues --- 0.42420 0.42959 0.44782 0.45188 0.45763 Eigenvalues --- 0.46041 0.46184 0.46406 0.46633 0.47113 Eigenvalues --- 0.47433 0.48116 0.48852 0.49995 0.50709 Eigenvalues --- 0.51319 0.51969 0.53005 0.54163 0.58589 Eigenvalues --- 0.62491 0.63343 1.25724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.64990694D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82177 0.40065 -0.21572 -0.03399 0.02729 Iteration 1 RMS(Cart)= 0.00018296 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 0.00000 0.00000 0.00000 0.00000 3.31276 R2 3.26326 0.00000 0.00000 0.00001 0.00000 3.26326 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67121 R6 1.84856 0.00000 0.00000 0.00001 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57345 R8 2.55306 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74799 0.00000 0.00000 -0.00001 -0.00001 2.74798 R10 2.50386 0.00000 0.00000 0.00001 0.00001 2.50386 R11 2.57702 0.00000 0.00000 -0.00001 -0.00001 2.57701 R12 2.50481 0.00000 0.00000 0.00000 0.00000 2.50481 R13 2.46788 0.00000 0.00000 0.00000 0.00000 2.46788 R14 2.61981 0.00000 0.00000 0.00000 0.00001 2.61982 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 -0.00001 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97922 0.00000 -0.00001 -0.00001 -0.00002 2.97920 R22 2.89497 0.00000 0.00000 0.00001 0.00001 2.89498 R23 2.91588 0.00000 0.00000 0.00001 0.00001 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06556 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70616 0.00000 0.00000 0.00000 0.00000 2.70616 R33 2.65837 0.00000 0.00000 0.00001 0.00001 2.65837 R34 2.65701 0.00000 0.00000 0.00001 0.00000 2.65702 R35 2.62253 0.00000 0.00000 -0.00001 -0.00001 2.62253 R36 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R37 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65532 0.00000 0.00000 0.00000 0.00000 2.65532 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04718 0.00000 0.00000 -0.00001 0.00000 2.04718 R43 2.64476 0.00000 0.00000 0.00000 0.00000 2.64476 R44 2.64436 0.00000 0.00000 0.00001 0.00000 2.64436 R45 2.62509 0.00000 0.00000 0.00000 0.00000 2.62509 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62446 0.00000 0.00000 0.00000 0.00000 2.62446 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62301 0.00000 0.00000 -0.00001 0.00000 2.62301 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 -0.00001 0.00000 1.55912 A2 1.86171 -0.00001 -0.00001 -0.00002 -0.00003 1.86168 A3 1.90944 0.00000 0.00000 -0.00001 0.00000 1.90944 A4 2.11220 0.00000 0.00000 0.00003 0.00003 2.11223 A5 2.26138 0.00000 0.00000 -0.00002 -0.00002 2.26136 A6 1.78723 0.00000 0.00000 0.00001 0.00001 1.78724 A7 1.78643 0.00000 0.00000 0.00001 0.00001 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00001 1.96526 A9 2.01107 0.00000 0.00001 -0.00002 -0.00001 2.01106 A10 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A11 2.15030 0.00000 -0.00001 0.00002 0.00001 2.15031 A12 1.93060 0.00000 0.00000 -0.00001 0.00000 1.93060 A13 2.14587 0.00000 0.00000 0.00002 0.00001 2.14588 A14 2.20666 0.00000 0.00000 -0.00001 -0.00001 2.20665 A15 1.97750 0.00000 0.00000 0.00001 0.00001 1.97752 A16 1.89346 0.00000 0.00000 0.00000 0.00000 1.89346 A17 1.85752 0.00000 0.00000 0.00002 0.00002 1.85753 A18 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A19 1.91195 0.00000 0.00000 -0.00002 -0.00002 1.91193 A20 1.89572 0.00000 0.00000 -0.00001 -0.00001 1.89571 A21 1.91691 0.00000 0.00001 -0.00001 0.00000 1.91691 A22 1.92327 0.00000 0.00000 -0.00001 -0.00001 1.92327 A23 1.86986 0.00000 0.00001 -0.00001 0.00001 1.86987 A24 1.90664 0.00000 -0.00001 0.00001 0.00000 1.90664 A25 1.91804 0.00000 0.00000 0.00001 0.00001 1.91805 A26 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A27 1.94985 0.00000 0.00000 0.00001 0.00000 1.94985 A28 1.93460 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 -0.00001 0.00001 0.00000 1.88102 A30 1.91054 0.00000 0.00001 -0.00002 -0.00002 1.91052 A31 1.89776 0.00000 0.00000 0.00001 0.00000 1.89776 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.92637 0.00000 0.00000 -0.00001 -0.00001 1.92636 A34 1.92408 0.00000 0.00000 0.00000 0.00000 1.92408 A35 1.93213 0.00000 0.00000 0.00001 0.00001 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89608 0.00000 0.00000 -0.00001 0.00000 1.89607 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13980 0.00001 -0.00001 0.00002 0.00001 2.13982 A41 2.16296 0.00000 0.00001 -0.00003 -0.00001 2.16295 A42 1.93138 0.00000 0.00000 0.00001 0.00000 1.93138 A43 2.10385 0.00000 0.00000 -0.00001 -0.00001 2.10384 A44 2.24772 0.00000 0.00000 0.00000 0.00000 2.24772 A45 1.98888 0.00000 0.00000 -0.00001 -0.00001 1.98888 A46 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A47 2.20628 0.00000 0.00000 0.00001 0.00001 2.20629 A48 2.11541 0.00000 0.00000 0.00000 0.00000 2.11541 A49 2.09632 0.00000 0.00000 0.00001 0.00001 2.09632 A50 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07145 A51 2.11046 0.00000 0.00000 0.00001 0.00000 2.11046 A52 2.09797 0.00000 0.00000 0.00001 0.00001 2.09798 A53 2.07463 0.00000 0.00000 -0.00001 -0.00001 2.07462 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09268 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A59 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09027 A60 2.09219 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A62 2.09844 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11000 0.00000 0.00000 0.00000 0.00000 2.11001 A64 2.08338 0.00000 0.00000 0.00001 0.00001 2.08339 A65 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A66 2.10456 0.00000 0.00001 0.00000 0.00001 2.10457 A67 2.13969 0.00000 -0.00001 0.00000 -0.00001 2.13969 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09416 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00001 0.00001 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13993 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15198 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 -0.00002 0.00001 -0.00001 3.14110 A85 3.14224 0.00000 -0.00004 0.00004 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00001 0.00001 0.00093 D2 3.11465 0.00000 0.00000 -0.00002 -0.00002 3.11463 D3 0.00613 0.00000 0.00000 -0.00002 -0.00002 0.00611 D4 -3.11400 0.00000 0.00000 -0.00003 -0.00003 -3.11403 D5 1.26665 0.00000 -0.00004 0.00005 0.00002 1.26666 D6 -0.83462 0.00000 -0.00003 0.00005 0.00003 -0.83460 D7 -2.93394 0.00000 -0.00003 0.00006 0.00004 -2.93390 D8 0.00038 0.00000 -0.00001 -0.00005 -0.00007 0.00032 D9 3.12421 0.00000 -0.00001 -0.00001 -0.00002 3.12419 D10 -0.00109 0.00000 -0.00001 -0.00001 -0.00002 -0.00111 D11 -3.13247 0.00000 0.00000 0.00002 0.00003 -3.13245 D12 -3.12293 0.00000 -0.00001 -0.00006 -0.00007 -3.12300 D13 0.02887 0.00000 0.00000 -0.00003 -0.00003 0.02884 D14 -1.54269 0.00000 0.00003 0.00001 0.00004 -1.54265 D15 2.59658 0.00000 0.00003 0.00000 0.00003 2.59662 D16 0.55956 0.00000 0.00003 0.00001 0.00004 0.55960 D17 1.57717 0.00000 0.00003 0.00007 0.00010 1.57727 D18 -0.56675 0.00000 0.00003 0.00006 0.00009 -0.56666 D19 -2.60377 0.00000 0.00003 0.00007 0.00010 -2.60367 D20 0.00044 0.00001 0.00003 0.00010 0.00013 0.00057 D21 3.13443 0.00000 -0.00001 0.00000 -0.00001 3.13443 D22 -0.00107 -0.00001 -0.00004 -0.00011 -0.00014 -0.00121 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00125 0.00000 0.00003 0.00006 0.00009 0.00134 D25 3.13220 0.00000 0.00001 0.00003 0.00004 3.13224 D26 -0.00773 0.00000 0.00000 0.00000 0.00000 -0.00773 D27 -3.12103 0.00000 0.00000 0.00003 0.00003 -3.12100 D28 0.01276 0.00000 0.00000 -0.00002 -0.00001 0.01275 D29 -3.14124 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D30 0.93661 0.00000 -0.00004 0.00003 -0.00001 0.93661 D31 3.04793 0.00000 -0.00005 0.00003 -0.00002 3.04791 D32 -1.11623 0.00000 -0.00006 0.00004 -0.00002 -1.11625 D33 3.06297 0.00000 -0.00004 0.00004 0.00000 3.06297 D34 -1.10890 0.00000 -0.00004 0.00003 -0.00001 -1.10891 D35 1.01012 0.00000 -0.00006 0.00004 -0.00002 1.01011 D36 -1.13447 0.00000 -0.00004 0.00001 -0.00002 -1.13449 D37 0.97685 0.00000 -0.00004 0.00001 -0.00004 0.97682 D38 3.09587 0.00000 -0.00006 0.00002 -0.00004 3.09583 D39 -1.06018 0.00000 -0.00001 0.00004 0.00003 -1.06016 D40 1.07570 0.00000 -0.00001 0.00001 0.00001 1.07571 D41 3.13929 0.00000 0.00000 0.00002 0.00002 3.13931 D42 3.11557 0.00000 -0.00002 0.00005 0.00003 3.11560 D43 -1.03174 0.00000 -0.00001 0.00002 0.00001 -1.03172 D44 1.03185 0.00000 -0.00001 0.00003 0.00002 1.03187 D45 1.00316 0.00000 0.00000 0.00003 0.00002 1.00318 D46 3.13904 0.00000 0.00000 0.00000 0.00001 3.13905 D47 -1.08056 0.00000 0.00001 0.00001 0.00002 -1.08054 D48 -0.00948 0.00000 0.00001 0.00000 0.00001 -0.00948 D49 -3.13851 0.00000 0.00000 -0.00001 -0.00001 -3.13852 D50 2.07238 0.00000 0.00002 -0.00001 0.00002 2.07240 D51 -1.05665 0.00000 0.00002 -0.00001 0.00001 -1.05664 D52 -2.10519 0.00000 0.00001 0.00001 0.00002 -2.10517 D53 1.04897 0.00000 0.00000 0.00000 0.00001 1.04898 D54 1.01021 0.00000 0.00001 0.00000 0.00001 1.01021 D55 3.10456 0.00000 0.00001 -0.00001 0.00000 3.10456 D56 -1.08971 0.00000 0.00001 0.00000 0.00001 -1.08970 D57 -1.13940 0.00000 0.00001 0.00001 0.00002 -1.13938 D58 0.95495 0.00000 0.00001 0.00000 0.00001 0.95496 D59 3.04387 0.00000 0.00001 0.00001 0.00002 3.04389 D60 3.08400 0.00000 0.00000 0.00002 0.00002 3.08402 D61 -1.10483 0.00000 0.00000 0.00001 0.00001 -1.10482 D62 0.98408 0.00000 0.00000 0.00002 0.00002 0.98411 D63 2.35965 0.00000 0.00000 -0.00001 -0.00001 2.35963 D64 -0.81276 0.00000 0.00000 -0.00004 -0.00005 -0.81280 D65 -1.76494 0.00000 0.00000 -0.00002 -0.00002 -1.76496 D66 1.34585 0.00000 0.00000 -0.00005 -0.00005 1.34579 D67 0.30061 0.00000 0.00000 -0.00002 -0.00002 0.30059 D68 -2.87179 0.00000 0.00000 -0.00006 -0.00006 -2.87184 D69 -0.01180 0.00000 -0.00001 0.00003 0.00002 -0.01178 D70 -3.13999 0.00000 0.00000 0.00002 0.00002 -3.13998 D71 3.10608 0.00000 0.00000 0.00003 0.00003 3.10612 D72 -0.02211 0.00000 0.00001 0.00002 0.00003 -0.02208 D73 2.88310 0.00000 0.00001 0.00031 0.00032 2.88343 D74 -0.26051 0.00000 0.00001 0.00031 0.00032 -0.26020 D75 -0.27258 0.00000 0.00000 0.00032 0.00033 -0.27225 D76 2.86700 0.00000 0.00000 0.00032 0.00032 2.86732 D77 3.13014 0.00000 0.00000 0.00001 0.00001 3.13015 D78 -0.02914 0.00000 0.00000 0.00002 0.00002 -0.02912 D79 -0.00945 0.00000 0.00000 0.00001 0.00001 -0.00944 D80 3.11444 0.00000 0.00000 0.00003 0.00003 3.11447 D81 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13317 D82 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D83 0.00646 0.00000 0.00000 -0.00001 -0.00001 0.00645 D84 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D85 0.00600 0.00000 0.00000 -0.00001 -0.00001 0.00599 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11813 0.00000 0.00000 -0.00002 -0.00002 -3.11816 D88 0.01450 0.00000 0.00000 -0.00002 -0.00002 0.01448 D89 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D92 -3.13208 0.00000 0.00000 -0.00001 -0.00001 -3.13209 D93 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D94 0.00299 0.00000 0.00000 -0.00001 -0.00001 0.00298 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D100 0.00504 0.00000 0.00000 0.00001 0.00000 0.00505 D101 -3.12982 0.00000 0.00000 -0.00001 -0.00001 -3.12983 D102 0.01178 0.00000 0.00000 -0.00002 -0.00002 0.01176 D103 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00009 D104 3.14151 0.00000 0.00000 -0.00002 -0.00001 3.14150 D105 -0.00926 0.00000 0.00002 0.00000 0.00002 -0.00924 D106 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D107 -3.13873 0.00000 0.00001 -0.00001 0.00001 -3.13873 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00054 0.00000 0.00000 0.00002 0.00001 -0.00052 D112 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 -0.00001 0.00000 0.00034 D115 0.00075 0.00000 -0.00001 0.00001 0.00000 0.00075 D116 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D118 -3.14096 0.00000 0.00000 -0.00001 0.00000 -3.14097 D119 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 -0.00002 0.00001 -0.00001 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 -0.00001 0.00001 0.00000 -0.00341 D124 3.14017 0.00000 0.00001 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001146 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-3.483133D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.976857 6.705804 2 9 0 -1.995648 10.822574 2.785667 3 9 0 2.383759 9.345362 -0.087427 4 8 0 1.104260 8.427740 4.465010 5 7 0 1.121696 11.242392 5.079301 6 7 0 2.158729 10.967089 5.917926 7 7 0 2.671751 12.718072 4.566549 8 7 0 -0.489930 7.369500 6.504115 9 7 0 3.757879 4.168850 12.010740 10 6 0 3.056388 11.876925 5.568641 11 6 0 1.450631 12.285448 4.286141 12 6 0 -0.096465 10.448754 5.108170 13 6 0 -0.042849 9.199448 4.170529 14 6 0 -1.346558 8.337667 4.378154 15 6 0 -1.370109 7.105167 3.450092 16 6 0 -1.470720 7.888208 5.815287 17 6 0 -2.190874 7.267595 8.069320 18 6 0 -0.869986 7.016939 7.789889 19 6 0 2.975238 4.653272 11.297880 20 6 0 0.118691 6.416527 8.703107 21 6 0 -0.125335 6.328738 10.085746 22 6 0 0.804009 5.749985 10.938565 23 6 0 2.011793 5.248598 10.421473 24 6 0 2.270760 5.337397 9.043269 25 6 0 1.331763 5.915541 8.198728 26 6 0 0.077496 9.648033 2.710672 27 6 0 1.191235 9.286444 1.944144 28 6 0 1.294371 9.711748 0.625741 29 6 0 0.324813 10.495851 0.014259 30 6 0 -0.790836 10.864298 0.765359 31 6 0 -0.891260 10.438846 2.082761 32 1 0 4.018706 11.940051 6.058266 33 1 0 0.780813 12.692220 3.542222 34 1 0 0.934252 7.988259 5.322252 35 1 0 -2.205582 8.970427 4.143016 36 1 0 -2.741572 7.061444 8.974953 37 1 0 -1.041660 6.729970 10.504607 38 1 0 0.605685 5.690611 12.002904 39 1 0 3.201483 4.951526 8.642258 40 1 0 1.530335 5.975713 7.135465 41 1 0 1.969238 8.675809 2.382213 42 1 0 0.441506 10.807246 -1.017225 43 1 0 -1.581223 11.474633 0.343638 44 1 0 -0.934213 11.091115 4.834916 45 1 0 -0.228819 10.124528 6.140541 46 1 0 -0.489607 6.482464 3.622589 47 1 0 -2.264158 6.505730 3.640093 48 1 0 -1.381116 7.411397 2.401637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942756 0.000000 3 F 8.761882 5.442061 0.000000 4 O 4.678707 4.262025 4.817036 0.000000 5 N 5.487963 3.892922 5.646823 2.880960 0.000000 6 N 5.995789 5.204881 6.224541 3.109850 1.361808 7 N 7.679623 5.343133 5.754790 4.568840 2.200732 8 N 2.569177 5.293181 7.457248 2.796294 4.430206 9 N 9.381737 12.746651 13.230651 9.061892 10.248381 10 C 7.274544 5.863417 6.233165 4.114084 2.094067 11 C 6.635705 4.033394 5.351909 3.877355 1.351024 12 C 4.119061 3.023352 5.862014 2.437190 1.454170 13 C 4.066716 2.892371 4.903051 1.413546 2.521042 14 C 2.865334 3.021937 5.905263 2.454010 3.875734 15 C 3.734329 3.827777 5.623526 2.983581 5.097063 16 C 1.753039 4.250254 7.198773 2.957171 4.302656 17 C 1.726844 6.371262 9.580026 5.019452 5.975980 18 C 2.557524 6.386879 8.835187 4.116167 5.400791 19 C 8.220455 11.628747 12.328453 8.027158 9.247856 20 C 4.001763 7.674619 9.538454 4.793515 6.117758 21 C 4.720032 8.774041 10.903624 6.124572 7.124856 22 C 6.097520 10.001949 11.704480 7.011950 8.037315 23 C 6.793295 10.268122 11.285336 6.812489 8.078158 24 C 6.323074 9.351309 9.972269 5.645475 7.204329 25 C 5.005294 8.028192 9.029437 4.505946 6.176593 26 C 5.300067 2.383925 3.638656 2.370878 3.040187 27 C 6.463124 3.636493 2.356452 2.664527 3.695914 28 C 7.630938 4.089431 1.352632 4.052753 4.712419 29 C 7.876007 3.629324 2.360768 4.969286 5.181409 30 C 6.957760 2.352649 3.621114 4.818259 4.734008 31 C 5.638165 1.364183 4.078134 3.701589 3.698233 32 H 8.067331 6.937659 6.868406 4.834128 3.136522 33 H 6.809735 3.431718 5.190882 4.375151 2.140284 34 H 4.149822 4.801242 5.762589 0.978218 3.268569 35 H 2.855150 2.305844 6.252941 3.369457 4.136331 36 H 2.458247 7.280781 10.658895 6.082498 6.897918 37 H 4.442468 8.788716 11.435250 6.630545 7.380786 38 H 6.791898 10.865608 12.755189 8.034942 8.889590 39 H 7.147728 9.786676 9.807235 5.825101 7.522976 40 H 4.951301 7.405766 8.015799 3.650384 5.668572 41 H 6.607447 4.526776 2.592152 2.268870 3.818372 42 H 8.907870 4.516851 2.602686 6.013002 6.149768 43 H 7.393437 2.561334 4.521138 5.786284 5.457675 44 H 4.168499 2.323399 6.187572 3.374280 2.075902 45 H 3.534216 3.855404 6.798548 2.731958 2.049327 46 H 4.234635 4.669599 5.496966 2.652203 5.232133 47 H 3.474556 4.408774 6.600080 3.964952 5.997608 48 H 4.625584 3.487299 4.910188 3.386378 5.301931 6 7 8 9 10 6 N 0.000000 7 N 2.270541 0.000000 8 N 4.505736 6.508272 0.000000 9 N 9.267994 11.387926 7.655780 0.000000 10 C 1.324988 1.363694 5.811055 10.070113 0.000000 11 C 2.214090 1.325491 5.731643 11.439930 2.095268 12 C 2.451587 3.620246 3.403716 10.096467 3.491731 13 C 3.320376 4.461682 2.999035 10.060883 4.327686 14 C 4.644545 5.947290 2.488145 10.084180 5.773174 15 C 5.784233 7.006270 3.189302 10.402063 6.844837 16 C 4.760561 6.484366 1.305944 8.919389 6.038659 17 C 6.101951 8.100755 2.313755 7.779761 7.418428 18 C 5.317993 7.445586 1.386347 6.880721 6.630975 19 C 8.335159 10.509230 6.508875 1.164200 9.220191 20 C 5.711970 7.958562 2.472679 5.407049 6.947725 21 C 6.640932 8.894314 3.747558 4.842528 7.830069 22 C 7.366156 9.625242 4.895044 3.517797 8.452733 23 C 7.280430 9.513608 5.109064 2.596236 8.281056 24 C 6.440011 8.641538 4.265929 3.518936 7.446857 25 C 5.603933 7.827051 2.881714 4.844420 6.740163 26 C 4.044492 4.427141 4.461378 11.404295 4.691454 27 C 4.421714 4.565633 5.224397 11.580751 4.829737 28 C 5.507288 5.144428 6.574583 12.900031 5.676703 29 C 6.199887 5.582986 7.249559 13.990441 6.341925 30 C 5.937967 5.465806 6.725881 13.855628 6.236831 31 C 4.928485 4.905010 5.397251 12.629019 5.459244 32 H 2.103773 2.155185 6.435566 9.792423 1.081561 33 H 3.243255 2.150712 6.222454 12.378472 3.154254 34 H 3.275301 5.095206 1.951398 8.203452 4.436878 35 H 5.117048 6.165437 3.328847 10.978119 6.178063 36 H 6.972262 8.985296 3.357057 7.734725 8.270923 37 H 7.016645 9.214517 4.088684 5.644763 8.224895 38 H 8.202446 10.438066 5.852838 3.500306 9.256142 39 H 6.685530 8.786993 4.903548 3.502690 7.578214 40 H 5.176014 7.304901 2.534308 5.656414 6.293496 41 H 4.217481 4.648091 4.974337 10.780559 4.645682 42 H 7.146379 6.309024 8.322033 14.993149 7.166272 43 H 6.731830 6.121022 7.482948 14.764882 6.997851 44 H 3.279418 3.965097 4.102929 11.019343 4.132885 45 H 2.541624 4.197288 2.791154 9.264076 3.767034 46 H 5.691583 7.054648 3.014967 9.682718 6.742507 47 H 6.682378 7.988412 3.478018 10.573252 7.802387 48 H 6.126805 7.019500 4.198368 11.369180 7.047148 11 12 13 14 15 11 C 0.000000 12 C 2.538244 0.000000 13 C 3.430342 1.562949 0.000000 14 C 4.839185 2.559755 1.576526 0.000000 15 C 5.957421 3.943471 2.581988 1.543020 0.000000 16 C 5.496208 2.990817 2.542321 1.510887 2.493476 17 C 7.263047 4.824389 4.852488 3.934797 4.694391 18 C 6.739340 4.423495 4.306654 3.689360 4.369410 19 C 10.475639 9.018618 8.976396 8.951831 9.299548 20 C 7.465111 5.406359 5.321184 4.954084 5.503173 21 C 8.461766 6.461550 6.575528 6.172826 6.795896 22 C 9.348002 7.542068 7.643446 7.372925 7.914577 23 C 9.352778 7.727714 7.674964 7.572487 7.967701 24 C 8.460395 6.871297 6.634140 6.621926 6.903953 25 C 7.476509 5.669339 5.375871 5.257079 5.591499 26 C 3.365050 2.533656 1.531958 2.554503 3.018025 27 C 3.813956 3.608350 2.547022 3.642112 3.685965 28 C 4.477375 4.750766 3.823106 4.789908 4.676610 29 C 4.766456 5.111518 4.369258 5.147312 5.116097 30 C 4.409053 4.417560 3.863470 4.443533 4.655580 31 C 3.708002 3.128081 2.571903 3.145009 3.634874 32 H 3.139225 4.478982 5.250779 6.677275 7.695323 33 H 1.080526 2.873142 3.643164 4.917990 5.987497 34 H 4.450394 2.676237 1.936020 2.493091 3.097566 35 H 4.937383 2.750518 2.174999 1.092519 2.158090 36 H 8.176169 5.781217 5.910724 4.970449 5.692707 37 H 8.703112 6.621501 6.871425 6.341220 7.072116 38 H 10.185982 8.406563 8.606894 8.303912 8.891306 39 H 8.707907 7.320229 6.968995 7.094590 7.245426 40 H 6.923710 5.173442 4.653839 4.632289 4.823921 41 H 4.113805 3.852441 2.742402 3.884923 3.841682 42 H 5.597241 6.159415 5.452744 6.197267 6.078180 43 H 5.039136 5.094870 4.710431 5.115950 5.365339 44 H 2.723062 1.090466 2.194161 2.821371 4.242113 45 H 3.305893 1.090152 2.184332 2.747403 4.202095 46 H 6.154628 4.253582 2.807460 2.178765 1.092153 47 H 6.900883 4.733031 3.531529 2.177778 1.093046 48 H 5.943612 4.266285 2.849046 2.183069 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.446313 0.000000 18 C 2.240322 1.373192 0.000000 19 C 7.764674 6.629253 5.716525 0.000000 20 C 3.609927 2.541672 1.473751 4.242850 0.000000 21 C 4.741184 3.035437 2.509797 3.726930 1.406750 22 C 5.999530 4.416450 3.784388 2.458886 2.431299 23 C 6.349203 5.222201 4.284497 1.432036 2.810814 24 C 5.561040 4.957865 3.775726 2.459184 2.431385 25 C 4.174460 3.775416 2.495581 3.728146 1.406033 26 C 3.890063 6.287058 5.798175 10.348173 6.808348 27 C 4.901716 7.282321 6.600911 10.589680 7.420940 28 C 6.156494 8.574829 7.954336 11.929293 8.802531 29 C 6.608757 9.035172 8.601791 12.980007 9.601013 30 C 5.900943 8.261006 8.009524 12.794301 9.144274 31 C 4.557771 6.898167 6.654413 11.547341 7.812044 32 H 6.827171 8.027145 7.150864 9.035459 7.260483 33 H 5.771894 7.664991 7.278505 11.383778 8.152144 34 H 2.457027 4.222813 3.207487 7.141140 3.816498 35 H 2.123138 4.279687 4.347369 9.832131 5.720060 36 H 3.504582 1.079786 2.215670 6.623987 2.944643 37 H 4.849260 2.745971 2.735235 4.591016 2.165655 38 H 6.886762 5.077470 4.656849 2.681028 3.413616 39 H 6.200431 5.896606 4.644279 2.681878 3.413728 40 H 3.795634 4.048265 2.697029 4.600249 2.155124 41 H 4.923375 7.185596 6.328982 9.832698 6.962943 42 H 7.672068 10.100686 9.677382 13.998322 10.670871 43 H 6.543210 8.817993 8.707672 13.685310 9.917402 44 H 3.392282 5.163319 5.033379 9.924692 6.158188 45 H 2.578612 3.966348 3.576109 8.173051 4.520705 46 H 2.783275 4.825366 4.218618 8.617492 5.117229 47 H 2.696712 4.494870 4.407477 9.461742 5.596430 48 H 3.447953 5.727042 5.426796 10.282422 6.553450 21 22 23 24 25 21 C 0.000000 22 C 1.387781 0.000000 23 C 2.418002 1.406242 0.000000 24 C 2.794779 2.431818 1.405132 0.000000 25 C 2.419649 2.795110 2.418233 1.388962 0.000000 26 C 8.090153 9.133500 9.085868 7.968298 6.754513 27 C 8.761681 9.672440 9.425636 8.194993 7.106515 28 C 10.146527 11.058498 10.788456 9.536407 8.471288 29 C 10.908818 11.920291 11.776658 10.579195 9.432853 30 C 10.386713 11.497559 11.516569 10.413635 9.178813 31 C 9.029252 10.162904 10.242095 9.190855 7.925098 32 H 8.054844 8.512844 8.236554 7.453897 6.935125 33 H 9.172388 10.144016 10.210138 9.304562 8.240751 34 H 5.154377 6.047297 5.888029 4.760177 3.567673 35 H 6.828030 8.099900 8.429549 7.566309 6.188210 36 H 2.935203 4.259911 5.288980 5.300989 4.302055 37 H 1.084474 2.134288 3.394842 3.879033 3.407860 38 H 2.148742 1.084285 2.161813 3.414187 3.879373 39 H 3.879187 3.414448 2.160839 1.084413 2.149860 40 H 3.401474 3.878412 3.399757 2.143686 1.083319 41 H 8.321082 9.117531 8.739410 7.456914 6.469722 42 H 11.985588 12.986463 12.814375 11.596506 10.471635 43 H 11.113438 12.276539 12.378854 11.321970 10.054423 44 H 7.134825 8.294794 8.603695 7.815839 6.575442 45 H 5.475707 6.574526 6.864504 6.131096 4.938332 46 H 6.475239 7.465485 7.348758 6.189876 4.957806 47 H 6.793550 7.953143 8.114878 7.150160 5.836105 48 H 7.860958 8.967397 8.972586 7.858050 6.572942 26 27 28 29 30 26 C 0.000000 27 C 1.399545 0.000000 28 C 2.414909 1.389139 0.000000 29 C 2.837359 2.436762 1.388802 0.000000 30 C 2.453068 2.794238 2.386620 1.394481 0.000000 31 C 1.399338 2.384121 2.725540 2.400164 1.388036 32 H 5.656223 5.653514 6.472995 7.229148 7.232137 33 H 3.233141 3.784390 4.201527 4.180729 3.677274 34 H 3.210800 3.628077 5.015708 5.902053 5.657986 35 H 2.779065 4.058727 5.017016 5.077051 4.122720 36 H 7.340218 8.357624 9.644807 10.074319 9.255512 37 H 8.397203 9.208849 10.580172 11.229270 10.583408 38 H 10.113641 10.698202 12.086508 12.918855 12.449889 39 H 8.185364 8.227839 9.516372 10.651626 10.627559 40 H 5.930891 6.166502 7.509337 8.520358 8.358490 41 H 2.152160 1.081697 2.147978 3.409383 3.875785 42 H 3.920905 3.412425 2.151007 1.083764 2.167840 43 H 3.419161 3.877668 3.384728 2.167827 1.084005 44 H 2.760154 4.016333 4.958467 5.017790 4.078394 45 H 3.476331 4.508734 5.736159 6.162445 5.454879 46 H 3.342757 3.674876 4.753099 5.458077 5.239749 47 H 4.027560 4.748511 5.659329 5.980846 5.425117 48 H 2.688047 3.215913 3.950146 4.257185 3.866312 31 32 33 34 35 31 C 0.000000 32 H 6.493537 0.000000 33 H 3.162838 4.168955 0.000000 34 H 4.453333 5.066777 5.031829 0.000000 35 H 2.851025 7.157416 4.809496 3.494827 0.000000 36 H 7.895113 8.832283 8.580641 5.264304 5.222942 37 H 9.203579 8.515996 9.345835 5.687206 6.844282 38 H 11.099361 9.275933 10.983457 7.072358 8.968738 39 H 9.480940 7.495621 9.580623 5.038305 8.101302 40 H 7.163344 6.551769 7.654061 2.773697 5.646250 41 H 3.373488 5.326252 4.346210 3.191826 4.540523 42 H 3.394393 8.008881 4.945384 6.955463 6.083508 43 H 2.138563 8.014536 4.158446 6.577919 4.593054 44 H 2.828720 5.171913 2.678788 3.654637 2.567571 45 H 4.123494 4.619995 3.789942 2.566316 3.038034 46 H 4.264429 7.486164 6.338887 2.680233 3.066818 47 H 4.447419 8.651808 6.895947 3.906070 2.516167 48 H 3.083357 7.939629 5.819103 3.771431 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.310718 0.000000 38 H 4.717182 2.457419 0.000000 39 H 6.315248 4.963414 4.310262 0.000000 40 H 4.776162 4.305250 4.962683 2.472270 0.000000 41 H 8.262090 8.878349 10.165057 7.387616 5.484210 42 H 11.135827 12.311644 13.990378 11.628093 9.539163 43 H 9.763311 11.227120 13.197574 11.588455 9.276251 44 H 6.053487 7.153776 9.105865 8.324324 6.126488 45 H 4.871376 5.588273 7.397521 6.692197 4.614885 46 H 5.835612 6.908559 8.488602 6.415995 4.083780 47 H 5.384930 6.976125 8.879021 7.570365 5.186204 48 H 6.721740 8.138654 9.954537 8.123825 5.739936 41 42 43 44 45 41 H 0.000000 42 H 4.293387 0.000000 43 H 4.959332 2.527605 0.000000 44 H 4.503275 6.018367 4.553821 0.000000 45 H 4.588603 7.221431 6.103758 1.771024 0.000000 46 H 3.520683 6.410818 6.071646 4.786133 4.435394 47 H 4.920685 6.893061 6.001918 4.921596 4.846705 48 H 3.581059 5.151928 4.559088 4.434060 4.761121 46 47 48 46 H 0.000000 47 H 1.774790 0.000000 48 H 1.774381 1.770246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269984 0.0712522 0.0648033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1319893026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000313 -0.000017 0.000055 Rot= 1.000000 0.000002 -0.000004 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 2377 841. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3695 3602. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002751 0.000001385 0.000001464 2 9 0.000000118 0.000002040 0.000002369 3 9 -0.000002862 0.000000116 0.000000747 4 8 0.000001352 0.000001816 0.000002662 5 7 0.000003611 -0.000002082 0.000003758 6 7 -0.000000312 -0.000006743 -0.000003457 7 7 0.000005819 -0.000006737 -0.000004054 8 7 0.000003721 -0.000002586 -0.000000857 9 7 0.000002068 -0.000004323 0.000000012 10 6 -0.000000368 0.000008521 0.000002784 11 6 -0.000000372 0.000002011 -0.000001478 12 6 0.000001365 0.000005173 -0.000000675 13 6 -0.000000424 -0.000002341 0.000001579 14 6 0.000001206 0.000002835 -0.000001191 15 6 -0.000001211 -0.000001014 -0.000001214 16 6 -0.000009294 0.000003412 0.000000505 17 6 0.000001866 0.000000594 0.000002765 18 6 -0.000002646 0.000000758 0.000002022 19 6 -0.000004463 0.000000001 -0.000004446 20 6 -0.000000642 0.000000192 -0.000001558 21 6 -0.000000445 -0.000001091 0.000002188 22 6 -0.000002386 -0.000000050 0.000001646 23 6 0.000002551 -0.000003011 -0.000001312 24 6 0.000000672 -0.000002330 -0.000001482 25 6 0.000000648 -0.000000103 -0.000001918 26 6 0.000000773 -0.000000044 -0.000001119 27 6 -0.000002685 0.000000475 0.000001715 28 6 0.000001889 -0.000000076 -0.000004415 29 6 -0.000001325 0.000000770 0.000001676 30 6 -0.000001859 0.000002122 0.000001045 31 6 0.000000406 0.000000856 -0.000001961 32 1 0.000001217 -0.000003437 -0.000000425 33 1 0.000002815 -0.000000153 0.000001654 34 1 -0.000001682 -0.000000407 -0.000003374 35 1 0.000000914 -0.000000142 0.000000926 36 1 0.000000171 0.000001896 -0.000000136 37 1 0.000001842 -0.000001076 -0.000000112 38 1 0.000000531 -0.000000946 -0.000001436 39 1 -0.000001597 -0.000001743 -0.000001672 40 1 -0.000000815 -0.000001561 0.000000339 41 1 -0.000001083 -0.000000772 -0.000000319 42 1 -0.000000546 0.000000662 0.000000530 43 1 0.000000802 0.000001387 0.000001475 44 1 0.000001272 -0.000000137 0.000003784 45 1 0.000001513 -0.000000579 -0.000001005 46 1 -0.000002689 0.000001416 -0.000000301 47 1 -0.000000628 0.000003647 0.000000695 48 1 -0.000001560 0.000001401 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009294 RMS 0.000002347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004430 RMS 0.000001053 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.96D-09 DEPred=-3.48D-09 R= 8.50D-01 Trust test= 8.50D-01 RLast= 7.39D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00136 0.00230 0.00267 0.00400 0.00695 Eigenvalues --- 0.00904 0.00929 0.01224 0.01514 0.01573 Eigenvalues --- 0.01737 0.01811 0.01906 0.02012 0.02020 Eigenvalues --- 0.02083 0.02091 0.02115 0.02129 0.02129 Eigenvalues --- 0.02137 0.02160 0.02163 0.02166 0.02188 Eigenvalues --- 0.02193 0.02198 0.02216 0.02228 0.02235 Eigenvalues --- 0.02290 0.02436 0.02448 0.03016 0.04321 Eigenvalues --- 0.04490 0.04730 0.05086 0.05374 0.05525 Eigenvalues --- 0.05567 0.05920 0.06048 0.06568 0.06728 Eigenvalues --- 0.07375 0.08327 0.08508 0.09712 0.12676 Eigenvalues --- 0.15417 0.15779 0.15930 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16023 0.16084 0.16292 0.17172 0.18149 Eigenvalues --- 0.18792 0.19082 0.20149 0.21995 0.22196 Eigenvalues --- 0.22453 0.22854 0.23110 0.23318 0.23704 Eigenvalues --- 0.23966 0.24098 0.24664 0.24745 0.24971 Eigenvalues --- 0.25011 0.25083 0.25141 0.25774 0.26240 Eigenvalues --- 0.26701 0.28199 0.28713 0.29013 0.29742 Eigenvalues --- 0.31177 0.31998 0.33192 0.34346 0.34469 Eigenvalues --- 0.34545 0.34797 0.34923 0.35141 0.35339 Eigenvalues --- 0.35379 0.35388 0.35427 0.35474 0.35486 Eigenvalues --- 0.35685 0.35821 0.35927 0.35970 0.36659 Eigenvalues --- 0.37309 0.38355 0.40785 0.41218 0.41869 Eigenvalues --- 0.42435 0.42832 0.44793 0.45129 0.45819 Eigenvalues --- 0.45942 0.46140 0.46294 0.46608 0.47068 Eigenvalues --- 0.47434 0.48174 0.48568 0.49837 0.50957 Eigenvalues --- 0.51505 0.51968 0.52986 0.54184 0.58513 Eigenvalues --- 0.62418 0.64075 1.26246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.30254747D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97755 0.13219 -0.13165 -0.00946 0.03137 Iteration 1 RMS(Cart)= 0.00017526 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 0.00000 0.00000 0.00000 0.00000 3.31276 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26326 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57794 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67121 0.00000 0.00000 0.00000 0.00000 2.67121 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84857 R7 2.57345 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 -0.00001 2.74798 R10 2.50386 0.00000 0.00000 0.00001 0.00001 2.50387 R11 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R12 2.50481 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46788 0.00000 0.00000 0.00000 0.00000 2.46788 R14 2.61982 0.00000 0.00000 0.00001 0.00001 2.61982 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 -0.00002 -0.00002 2.97918 R22 2.89498 0.00000 0.00000 0.00000 0.00001 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00001 2.91589 R24 2.85516 0.00000 0.00000 0.00001 0.00001 2.85517 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59495 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70616 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65837 0.00000 0.00000 0.00000 0.00001 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62253 0.00000 0.00000 0.00000 -0.00001 2.62252 R36 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R37 2.65741 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65532 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64476 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62509 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62446 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62301 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86168 0.00000 0.00001 -0.00003 -0.00003 1.86166 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11223 0.00000 0.00001 0.00001 0.00001 2.11224 A5 2.26136 0.00000 -0.00001 -0.00001 -0.00001 2.26134 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78645 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96527 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12179 0.00000 0.00000 -0.00001 -0.00001 2.12178 A11 2.15031 0.00000 0.00000 0.00001 0.00001 2.15032 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14588 0.00000 0.00000 0.00001 0.00001 2.14590 A14 2.20665 0.00000 0.00000 -0.00001 -0.00001 2.20664 A15 1.97752 0.00000 0.00000 0.00000 0.00000 1.97752 A16 1.89346 0.00000 0.00000 0.00001 0.00001 1.89347 A17 1.85753 0.00000 0.00001 0.00000 0.00001 1.85754 A18 1.92504 0.00000 0.00000 0.00001 0.00001 1.92505 A19 1.91193 0.00000 0.00000 -0.00002 -0.00002 1.91191 A20 1.89571 0.00000 0.00000 -0.00001 -0.00001 1.89570 A21 1.91691 0.00000 0.00000 0.00000 0.00000 1.91690 A22 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A23 1.86987 0.00000 0.00000 0.00001 0.00001 1.86988 A24 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A25 1.91805 0.00000 0.00000 0.00001 0.00001 1.91806 A26 1.92893 0.00000 0.00000 -0.00001 -0.00002 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00002 0.00001 1.93462 A29 1.88102 0.00000 0.00001 -0.00001 0.00000 1.88102 A30 1.91052 0.00000 0.00000 -0.00001 -0.00001 1.91051 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88851 0.00000 0.00000 0.00001 0.00000 1.88852 A33 1.92636 0.00000 0.00000 0.00000 -0.00001 1.92635 A34 1.92408 0.00000 0.00000 -0.00001 0.00000 1.92408 A35 1.93214 0.00000 0.00000 0.00000 0.00001 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 -0.00001 0.00000 1.98006 A40 2.13982 0.00000 0.00001 0.00001 0.00002 2.13983 A41 2.16295 0.00000 -0.00001 -0.00001 -0.00001 2.16293 A42 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A43 2.10384 0.00000 0.00000 -0.00001 -0.00001 2.10383 A44 2.24772 0.00000 0.00000 0.00001 0.00001 2.24773 A45 1.98888 0.00000 0.00000 0.00000 0.00000 1.98887 A46 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A47 2.20629 0.00000 0.00000 0.00000 0.00001 2.20630 A48 2.11541 0.00000 0.00000 0.00000 0.00000 2.11541 A49 2.09632 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07145 0.00000 0.00000 0.00000 -0.00001 2.07145 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09798 0.00000 0.00000 0.00000 0.00001 2.09798 A53 2.07462 0.00000 0.00000 -0.00001 -0.00001 2.07461 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09734 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A64 2.08339 0.00000 0.00000 0.00001 0.00001 2.08339 A65 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08975 A66 2.10457 0.00000 0.00000 0.00001 0.00001 2.10458 A67 2.13969 0.00000 0.00000 -0.00001 -0.00001 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00001 2.09879 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08084 0.00000 0.00000 -0.00001 -0.00001 2.08083 A82 2.05036 0.00000 0.00000 0.00001 0.00001 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14109 A85 3.14224 0.00000 0.00001 -0.00001 0.00000 3.14224 D1 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D2 3.11463 0.00000 0.00000 -0.00002 -0.00002 3.11461 D3 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D4 -3.11403 0.00000 0.00000 -0.00002 -0.00002 -3.11405 D5 1.26666 0.00000 -0.00001 0.00008 0.00007 1.26674 D6 -0.83460 0.00000 -0.00001 0.00009 0.00007 -0.83452 D7 -2.93390 0.00000 -0.00001 0.00010 0.00008 -2.93382 D8 0.00032 0.00000 0.00000 0.00003 0.00004 0.00035 D9 3.12419 0.00000 0.00001 0.00003 0.00004 3.12423 D10 -0.00111 0.00000 0.00001 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 -0.00001 -0.00001 -0.00001 -3.13246 D12 -3.12300 0.00000 0.00000 0.00000 -0.00001 -3.12301 D13 0.02884 0.00000 -0.00002 -0.00001 -0.00002 0.02882 D14 -1.54265 0.00000 0.00002 -0.00006 -0.00005 -1.54269 D15 2.59662 0.00000 0.00002 -0.00009 -0.00006 2.59655 D16 0.55960 0.00000 0.00002 -0.00008 -0.00006 0.55954 D17 1.57727 0.00000 0.00003 -0.00007 -0.00004 1.57723 D18 -0.56666 0.00000 0.00003 -0.00009 -0.00006 -0.56671 D19 -2.60367 0.00000 0.00003 -0.00009 -0.00005 -2.60372 D20 0.00057 0.00000 -0.00001 -0.00005 -0.00006 0.00051 D21 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D22 -0.00121 0.00000 0.00002 0.00005 0.00007 -0.00115 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00134 0.00000 -0.00001 -0.00003 -0.00004 0.00131 D25 3.13224 0.00000 0.00000 -0.00002 -0.00002 3.13222 D26 -0.00773 0.00000 0.00001 0.00000 0.00000 -0.00773 D27 -3.12100 0.00000 0.00000 0.00002 0.00002 -3.12099 D28 0.01275 0.00000 -0.00001 0.00000 -0.00001 0.01274 D29 -3.14124 0.00000 0.00000 0.00000 -0.00001 -3.14125 D30 0.93661 0.00000 0.00003 -0.00006 -0.00003 0.93658 D31 3.04791 0.00000 0.00004 -0.00006 -0.00002 3.04789 D32 -1.11625 0.00000 0.00003 -0.00007 -0.00004 -1.11629 D33 3.06297 0.00000 0.00003 -0.00004 -0.00001 3.06296 D34 -1.10891 0.00000 0.00003 -0.00004 -0.00001 -1.10892 D35 1.01011 0.00000 0.00003 -0.00005 -0.00002 1.01009 D36 -1.13449 0.00000 0.00003 -0.00005 -0.00002 -1.13451 D37 0.97682 0.00000 0.00003 -0.00005 -0.00002 0.97679 D38 3.09583 0.00000 0.00002 -0.00006 -0.00004 3.09580 D39 -1.06016 0.00000 0.00001 -0.00001 0.00000 -1.06016 D40 1.07571 0.00000 0.00001 -0.00001 0.00000 1.07570 D41 3.13931 0.00000 0.00001 0.00000 0.00001 3.13931 D42 3.11560 0.00000 0.00001 0.00000 0.00000 3.11560 D43 -1.03172 0.00000 0.00000 0.00000 0.00000 -1.03172 D44 1.03187 0.00000 0.00000 0.00001 0.00001 1.03188 D45 1.00318 0.00000 0.00001 -0.00001 0.00001 1.00319 D46 3.13905 0.00000 0.00001 -0.00001 0.00000 3.13905 D47 -1.08054 0.00000 0.00001 0.00000 0.00001 -1.08053 D48 -0.00948 0.00000 0.00000 0.00003 0.00003 -0.00945 D49 -3.13852 0.00000 0.00000 0.00002 0.00002 -3.13850 D50 2.07240 0.00000 0.00000 0.00004 0.00004 2.07244 D51 -1.05664 0.00000 0.00000 0.00003 0.00002 -1.05662 D52 -2.10517 0.00000 -0.00001 0.00003 0.00003 -2.10514 D53 1.04898 0.00000 -0.00001 0.00002 0.00002 1.04899 D54 1.01021 0.00000 0.00000 0.00003 0.00003 1.01025 D55 3.10456 0.00000 0.00000 0.00003 0.00003 3.10459 D56 -1.08970 0.00000 0.00000 0.00003 0.00004 -1.08966 D57 -1.13938 0.00000 0.00000 0.00002 0.00002 -1.13936 D58 0.95496 0.00000 0.00000 0.00001 0.00002 0.95498 D59 3.04389 0.00000 0.00001 0.00002 0.00002 3.04391 D60 3.08402 0.00000 0.00001 0.00002 0.00002 3.08404 D61 -1.10482 0.00000 0.00001 0.00001 0.00002 -1.10480 D62 0.98411 0.00000 0.00001 0.00002 0.00003 0.98413 D63 2.35963 0.00000 -0.00001 -0.00005 -0.00006 2.35957 D64 -0.81280 0.00000 0.00000 -0.00008 -0.00008 -0.81288 D65 -1.76496 0.00000 -0.00001 -0.00005 -0.00006 -1.76502 D66 1.34579 0.00000 0.00000 -0.00007 -0.00007 1.34572 D67 0.30059 0.00000 -0.00001 -0.00005 -0.00007 0.30052 D68 -2.87184 0.00000 0.00000 -0.00008 -0.00008 -2.87193 D69 -0.01178 0.00000 0.00000 0.00000 0.00001 -0.01177 D70 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D71 3.10612 0.00000 0.00001 0.00002 0.00003 3.10614 D72 -0.02208 0.00000 0.00000 0.00002 0.00003 -0.02206 D73 2.88343 0.00000 0.00005 0.00025 0.00030 2.88373 D74 -0.26020 0.00000 0.00005 0.00025 0.00030 -0.25990 D75 -0.27225 0.00000 0.00005 0.00025 0.00030 -0.27195 D76 2.86732 0.00000 0.00005 0.00024 0.00029 2.86761 D77 3.13015 0.00000 0.00000 0.00001 0.00001 3.13016 D78 -0.02912 0.00000 0.00000 0.00002 0.00002 -0.02910 D79 -0.00944 0.00000 0.00000 0.00001 0.00001 -0.00942 D80 3.11447 0.00000 0.00000 0.00003 0.00003 3.11450 D81 -3.13317 0.00000 0.00000 -0.00001 -0.00001 -3.13317 D82 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D83 0.00645 0.00000 0.00000 -0.00001 -0.00001 0.00644 D84 3.13954 0.00000 0.00000 -0.00001 -0.00001 3.13953 D85 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11816 0.00000 0.00000 -0.00002 -0.00002 -3.11818 D88 0.01448 0.00000 0.00000 -0.00001 -0.00002 0.01447 D89 3.13909 0.00000 0.00000 0.00000 0.00001 3.13910 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D92 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00298 0.00000 0.00000 0.00000 -0.00001 0.00297 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D100 0.00505 0.00000 0.00000 0.00001 0.00001 0.00505 D101 -3.12983 0.00000 0.00000 0.00000 -0.00001 -3.12984 D102 0.01176 0.00000 -0.00001 -0.00001 -0.00002 0.01174 D103 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 D104 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D105 -0.00924 0.00000 0.00000 0.00002 0.00002 -0.00922 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13033 D107 -3.13873 0.00000 0.00000 0.00001 0.00001 -3.13872 D108 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00083 D109 3.14107 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00052 D112 3.14089 0.00000 0.00000 0.00001 0.00001 3.14091 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00074 D116 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 -0.00002 -0.00001 3.13879 D122 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D123 -0.00341 0.00000 0.00000 -0.00001 -0.00001 -0.00342 D124 3.14017 0.00000 0.00000 0.00001 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001121 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-1.904974D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.977044 6.705887 2 9 0 -1.995617 10.822593 2.785683 3 9 0 2.383666 9.345207 -0.087510 4 8 0 1.104294 8.427804 4.465046 5 7 0 1.121728 11.242457 5.079258 6 7 0 2.158730 10.967220 5.917941 7 7 0 2.671797 12.718105 4.566457 8 7 0 -0.489926 7.369538 6.504155 9 7 0 3.757823 4.168652 12.010691 10 6 0 3.056382 11.877067 5.568654 11 6 0 1.450688 12.285458 4.286034 12 6 0 -0.096438 10.448834 5.108130 13 6 0 -0.042818 9.199493 4.170536 14 6 0 -1.346517 8.337720 4.378191 15 6 0 -1.370062 7.105179 3.450176 16 6 0 -1.470697 7.888300 5.815340 17 6 0 -2.190845 7.267743 8.069395 18 6 0 -0.869979 7.017001 7.789941 19 6 0 2.975194 4.653117 11.297846 20 6 0 0.118683 6.416528 8.703135 21 6 0 -0.125468 6.328428 10.085735 22 6 0 0.803864 5.749631 10.938532 23 6 0 2.011765 5.248496 10.421461 24 6 0 2.270852 5.337596 9.043300 25 6 0 1.331867 5.915786 8.198779 26 6 0 0.077504 9.648019 2.710654 27 6 0 1.191211 9.286383 1.944106 28 6 0 1.294307 9.711634 0.625680 29 6 0 0.324741 10.495728 0.014202 30 6 0 -0.790880 10.864219 0.765324 31 6 0 -0.891266 10.438817 2.082743 32 1 0 4.018674 11.940233 6.058325 33 1 0 0.780911 12.692173 3.542048 34 1 0 0.934238 7.988313 5.322275 35 1 0 -2.205539 8.970468 4.143017 36 1 0 -2.741541 7.061652 8.975042 37 1 0 -1.041891 6.729440 10.504589 38 1 0 0.605439 5.690018 12.002838 39 1 0 3.201663 4.951919 8.642302 40 1 0 1.530541 5.976180 7.135549 41 1 0 1.969221 8.675760 2.382178 42 1 0 0.441408 10.807084 -1.017297 43 1 0 -1.581272 11.474551 0.343610 44 1 0 -0.934182 11.091191 4.834858 45 1 0 -0.228813 10.124629 6.140506 46 1 0 -0.489572 6.482475 3.622728 47 1 0 -2.264123 6.505766 3.640183 48 1 0 -1.381032 7.411360 2.401706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942709 0.000000 3 F 8.761871 5.442061 0.000000 4 O 4.678707 4.262009 4.817072 0.000000 5 N 5.487917 3.892892 5.646905 2.880943 0.000000 6 N 5.995731 5.204859 6.224706 3.109883 1.361806 7 N 7.679576 5.343115 5.754900 4.568810 2.200731 8 N 2.569173 5.293177 7.457268 2.796324 4.430266 9 N 9.381745 12.746677 13.230703 9.061918 10.248535 10 C 7.274487 5.863406 6.233382 4.114124 2.094069 11 C 6.635666 4.033366 5.351954 3.877309 1.351026 12 C 4.119030 3.023299 5.862046 2.437186 1.454167 13 C 4.066710 2.892350 4.903061 1.413544 2.521041 14 C 2.865352 3.021921 5.905233 2.454004 3.875723 15 C 3.734369 3.827798 5.623470 2.983578 5.097057 16 C 1.753038 4.250228 7.198772 2.957184 4.302656 17 C 1.726845 6.371239 9.580036 5.019463 5.975986 18 C 2.557524 6.386877 8.835213 4.116193 5.400850 19 C 8.220462 11.628771 12.328501 8.027184 9.248003 20 C 4.001766 7.674628 9.538487 4.793543 6.117857 21 C 4.720030 8.774151 10.903743 6.124691 7.125166 22 C 6.097518 10.002049 11.704595 7.012053 8.037616 23 C 6.793304 10.268144 11.285381 6.812517 8.078296 24 C 6.323088 9.351242 9.972229 5.645410 7.204270 25 C 5.005309 8.028107 9.029385 4.505861 6.176487 26 C 5.300058 2.383922 3.638654 2.370889 3.040217 27 C 6.463117 3.636491 2.356453 2.664555 3.695976 28 C 7.630923 4.089431 1.352631 4.052784 4.712491 29 C 7.875978 3.629326 2.360766 4.969309 5.181466 30 C 6.957722 2.352652 3.621115 4.818272 4.734043 31 C 5.638135 1.364185 4.078132 3.701594 3.698255 32 H 8.067262 6.937651 6.868675 4.834181 3.136521 33 H 6.809721 3.431694 5.190829 4.375082 2.140292 34 H 4.149784 4.801197 5.762619 0.978219 3.268588 35 H 2.855172 2.305816 6.252886 3.369448 4.136325 36 H 2.458242 7.280745 10.658903 6.082506 6.897906 37 H 4.442462 8.788914 11.435438 6.630734 7.381245 38 H 6.791889 10.865761 12.755352 8.035088 8.889999 39 H 7.147745 9.786547 9.807125 5.824963 7.522783 40 H 4.951333 7.405596 8.015656 3.650169 5.668257 41 H 6.607451 4.526770 2.592158 2.268903 3.818431 42 H 8.907838 4.516856 2.602682 6.013026 6.149827 43 H 7.393388 2.561338 4.521140 5.786291 5.457696 44 H 4.168473 2.323339 6.187591 3.374282 2.075905 45 H 3.534151 3.855332 6.798582 2.731950 2.049328 46 H 4.234650 4.669630 5.496963 2.652209 5.232131 47 H 3.474612 4.408771 6.600004 3.964954 5.997597 48 H 4.625637 3.487358 4.910083 3.386352 5.301924 6 7 8 9 10 6 N 0.000000 7 N 2.270538 0.000000 8 N 4.505812 6.508327 0.000000 9 N 9.268184 11.388117 7.655782 0.000000 10 C 1.324991 1.363689 5.811134 10.070329 0.000000 11 C 2.214090 1.325492 5.731693 11.440093 2.095269 12 C 2.451592 3.620239 3.403789 10.096601 3.491734 13 C 3.320406 4.461672 2.999070 10.060928 4.327722 14 C 4.644552 5.947274 2.488141 10.084170 5.773189 15 C 5.784254 7.006257 3.189249 10.401962 6.844872 16 C 4.760569 6.484364 1.305944 8.919394 6.038672 17 C 6.101941 8.100759 2.313755 7.779771 7.418421 18 C 5.318053 7.445643 1.386351 6.880725 6.631038 19 C 8.335340 10.509408 6.508877 1.164201 9.220395 20 C 5.712083 7.958665 2.472680 5.407052 6.947844 21 C 6.641269 8.894666 3.747594 4.842524 7.830427 22 C 7.366494 9.625598 4.895069 3.517797 8.453101 23 C 7.280598 9.513767 5.109067 2.596235 8.281239 24 C 6.439962 8.641457 4.265905 3.518938 7.446805 25 C 5.603830 7.826922 2.881680 4.844421 6.740058 26 C 4.044562 4.427165 4.461401 11.404337 4.691538 27 C 4.421840 4.565696 5.224420 11.580795 4.829892 28 C 5.507427 5.144519 6.574600 12.900079 5.676883 29 C 6.199996 5.583069 7.249568 13.990486 6.342073 30 C 5.938036 5.465862 6.725886 13.855670 6.236928 31 C 4.928532 4.905039 5.397261 12.629060 5.459310 32 H 2.103772 2.155187 6.435642 9.792659 1.081561 33 H 3.243257 2.150706 6.222503 12.378624 3.154251 34 H 3.275377 5.095224 1.951401 8.203496 4.436960 35 H 5.117052 6.165427 3.328855 10.978134 6.178072 36 H 6.972229 8.985282 3.357059 7.734749 8.270889 37 H 7.017129 9.215042 4.088749 5.644752 8.225410 38 H 8.202899 10.438563 5.852874 3.500306 9.256642 39 H 6.685334 8.786745 4.903507 3.502695 7.578000 40 H 5.175681 7.304536 2.534245 5.656408 6.293156 41 H 4.217620 4.648143 4.974365 10.780602 4.645849 42 H 7.146493 6.309116 8.322039 14.993194 7.166429 43 H 6.731877 6.121067 7.482945 14.764920 6.997924 44 H 3.279412 3.965094 4.103001 11.019485 4.132876 45 H 2.541625 4.197295 2.791226 9.264232 3.767036 46 H 5.691612 7.054641 3.014880 9.682565 6.742555 47 H 6.682394 7.988394 3.477961 10.573143 7.802413 48 H 6.126824 7.019481 4.198321 11.369062 7.047180 11 12 13 14 15 11 C 0.000000 12 C 2.538234 0.000000 13 C 3.430317 1.562949 0.000000 14 C 4.839162 2.559748 1.576517 0.000000 15 C 5.957397 3.943470 2.581985 1.543023 0.000000 16 C 5.496204 2.990830 2.542331 1.510892 2.493473 17 C 7.263060 4.824414 4.852502 3.934810 4.694390 18 C 6.739399 4.423568 4.306688 3.689367 4.369373 19 C 10.475794 9.018749 8.976441 8.951822 9.299451 20 C 7.465209 5.406461 5.321225 4.954082 5.503107 21 C 8.462092 6.461821 6.575669 6.172866 6.795808 22 C 9.348323 7.542323 7.643572 7.372952 7.914477 23 C 9.352920 7.727841 7.675009 7.572482 7.967612 24 C 8.460321 6.871272 6.634091 6.621884 6.903886 25 C 7.476390 5.669276 5.375801 5.257033 5.591449 26 C 3.365046 2.533664 1.531962 2.554486 3.018008 27 C 3.813975 3.608377 2.547031 3.642087 3.685921 28 C 4.477412 4.750789 3.823114 4.789878 4.676564 29 C 4.766491 5.111526 4.369260 5.147281 5.116063 30 C 4.409075 4.417551 3.863467 4.443505 4.655563 31 C 3.708008 3.128070 2.571899 3.144987 3.634867 32 H 3.139228 4.478984 5.250821 6.677292 7.695366 33 H 1.080524 2.873139 3.643122 4.917962 5.987456 34 H 4.450390 2.676250 1.936001 2.493035 3.097495 35 H 4.937368 2.750512 2.174987 1.092518 2.158090 36 H 8.176168 5.781226 5.910732 4.970461 5.692714 37 H 8.703604 6.621899 6.871648 6.341303 7.072031 38 H 10.186429 8.406899 8.607068 8.303957 8.891193 39 H 8.707684 7.320103 6.968876 7.094521 7.245368 40 H 6.923373 5.173212 4.653656 4.632209 4.823911 41 H 4.113813 3.852473 2.742412 3.884901 3.841634 42 H 5.597281 6.159422 5.452745 6.197235 6.078144 43 H 5.039152 5.094848 4.710423 5.115922 5.365330 44 H 2.723066 1.090466 2.194168 2.821377 4.242125 45 H 3.305899 1.090152 2.184319 2.747373 4.202071 46 H 6.154608 4.253584 2.807467 2.178764 1.092153 47 H 6.900853 4.733023 3.531520 2.177776 1.093043 48 H 5.943582 4.266282 2.849034 2.183077 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.446317 0.000000 18 C 2.240329 1.373191 0.000000 19 C 7.764678 6.629262 5.716528 0.000000 20 C 3.609931 2.541675 1.473751 4.242852 0.000000 21 C 4.741215 3.035411 2.509800 3.726927 1.406753 22 C 5.999553 4.416434 3.784389 2.458887 2.431301 23 C 6.349210 5.222212 4.284502 1.432034 2.810819 24 C 5.561026 4.957893 3.775729 2.459184 2.431387 25 C 4.174441 3.775450 2.495585 3.728146 1.406034 26 C 3.890065 6.287068 5.798201 10.348213 6.808381 27 C 4.901718 7.282333 6.600938 10.589721 7.420974 28 C 6.156490 8.574834 7.954359 11.929338 8.802562 29 C 6.608743 9.035164 8.601803 12.980047 9.601036 30 C 5.900924 8.260992 8.009531 12.794339 9.144294 31 C 4.557758 6.898160 6.654426 11.547379 7.812067 32 H 6.827181 8.027122 7.150919 9.035679 7.260597 33 H 5.771896 7.665027 7.278572 11.383923 8.152244 34 H 2.456995 4.222799 3.207494 7.141182 3.816523 35 H 2.123145 4.279712 4.347392 9.832146 5.720078 36 H 3.504584 1.079785 2.215672 6.624010 2.944656 37 H 4.849319 2.745913 2.735244 4.591007 2.165660 38 H 6.886793 5.077440 4.656849 2.681029 3.413618 39 H 6.200402 5.896643 4.644281 2.681881 3.413728 40 H 3.795601 4.048323 2.697042 4.600242 2.155128 41 H 4.923386 7.185617 6.329016 9.832740 6.962982 42 H 7.672051 10.100676 9.677392 13.998361 10.670892 43 H 6.543183 8.817968 8.707671 13.685343 9.917414 44 H 3.392301 5.163351 5.033455 9.924829 6.158293 45 H 2.578599 3.966356 3.576183 8.173204 4.520822 46 H 2.783253 4.825331 4.218541 8.617342 5.117114 47 H 2.696708 4.494875 4.407437 9.461636 5.596358 48 H 3.447957 5.727051 5.426764 10.282310 6.553384 21 22 23 24 25 21 C 0.000000 22 C 1.387778 0.000000 23 C 2.418001 1.406244 0.000000 24 C 2.794776 2.431817 1.405131 0.000000 25 C 2.419649 2.795110 2.418234 1.388961 0.000000 26 C 8.090284 9.133619 9.085907 7.968245 6.754443 27 C 8.761807 9.672557 9.425677 8.194944 7.106451 28 C 10.146649 11.058613 10.788498 9.536361 8.471228 29 C 10.908935 11.920402 11.776695 10.579144 9.432787 30 C 10.386830 11.497669 11.516603 10.413581 9.178742 31 C 9.029376 10.163018 10.242131 9.190800 7.925025 32 H 8.055203 8.513224 8.236746 7.453843 6.935015 33 H 9.172710 10.144328 10.210272 9.304489 8.240638 34 H 5.154488 6.047399 5.888069 4.760133 3.567597 35 H 6.828102 8.099958 8.429567 7.566282 6.188177 36 H 2.935148 4.259881 5.289005 5.301048 4.302120 37 H 1.084472 2.134278 3.394837 3.879029 3.407861 38 H 2.148739 1.084285 2.161816 3.414187 3.879373 39 H 3.879185 3.414448 2.160839 1.084414 2.149858 40 H 3.401476 3.878410 3.399753 2.143680 1.083317 41 H 8.321206 9.117647 8.739452 7.456867 6.469662 42 H 11.985701 12.986572 12.814410 11.596455 10.471569 43 H 11.113548 12.276643 12.378884 11.321912 10.054348 44 H 7.135099 8.295054 8.603827 7.815823 6.575391 45 H 5.476007 6.574807 6.864651 6.131087 4.938276 46 H 6.475087 7.465321 7.348616 6.189773 4.957723 47 H 6.793412 7.952999 8.114782 7.150126 5.836096 48 H 7.860883 8.967302 8.972487 7.857959 6.572869 26 27 28 29 30 26 C 0.000000 27 C 1.399543 0.000000 28 C 2.414907 1.389142 0.000000 29 C 2.837357 2.436763 1.388801 0.000000 30 C 2.453068 2.794241 2.386621 1.394483 0.000000 31 C 1.399338 2.384121 2.725538 2.400161 1.388033 32 H 5.656321 5.653695 6.473211 7.229326 7.232253 33 H 3.233090 3.784333 4.201476 4.180689 3.677247 34 H 3.210791 3.628091 5.015725 5.902055 5.657974 35 H 2.779033 4.058685 5.016962 5.076992 4.122664 36 H 7.340222 8.357633 9.644808 10.074305 9.255488 37 H 8.397414 9.209048 10.580367 11.229463 10.583605 38 H 10.113811 10.698367 12.086673 12.919019 12.450052 39 H 8.185240 8.227716 9.516255 10.651507 10.627439 40 H 5.930718 6.166334 7.509183 8.520203 8.358331 41 H 2.152156 1.081696 2.147983 3.409385 3.875788 42 H 3.920903 3.412425 2.151004 1.083763 2.167842 43 H 3.419160 3.877671 3.384730 2.167831 1.084005 44 H 2.760162 4.016351 4.958480 5.017787 4.078376 45 H 3.476329 4.508757 5.736180 6.162445 5.454859 46 H 3.342772 3.674875 4.753104 5.458092 5.239774 47 H 4.027529 4.748456 5.659262 5.980782 5.425068 48 H 2.688015 3.215828 3.950060 4.257132 3.866299 31 32 33 34 35 31 C 0.000000 32 H 6.493613 0.000000 33 H 3.162809 4.168954 0.000000 34 H 4.453314 5.066872 5.031801 0.000000 35 H 2.850981 7.157425 4.809484 3.494779 0.000000 36 H 7.895096 8.832231 8.580668 5.264290 5.222963 37 H 9.203785 8.516510 9.346324 5.687374 6.844406 38 H 11.099527 9.276454 10.983894 7.072495 8.968821 39 H 9.480818 7.495396 9.580405 5.038202 8.101242 40 H 7.163179 6.551423 7.653742 2.773485 5.646176 41 H 3.373487 5.326452 4.346142 3.191856 4.540487 42 H 3.394390 8.009075 4.945347 6.955467 6.083447 43 H 2.138559 8.014626 4.158428 6.577899 4.592998 44 H 2.828705 5.171898 2.678814 3.654644 2.567578 45 H 4.123469 4.619991 3.789962 2.566327 3.038008 46 H 4.264452 7.486223 6.338848 2.680157 3.066815 47 H 4.447386 8.651843 6.895904 3.906007 2.516154 48 H 3.083360 7.939672 5.819053 3.771349 2.478466 36 37 38 39 40 36 H 0.000000 37 H 2.310561 0.000000 38 H 4.717118 2.457406 0.000000 39 H 6.315327 4.963410 4.310263 0.000000 40 H 4.776261 4.305257 4.962681 2.472258 0.000000 41 H 8.262111 8.878542 10.165218 7.387493 5.484041 42 H 11.135810 12.311832 13.990539 11.627975 9.539011 43 H 9.763274 11.227311 13.197732 11.588333 9.276093 44 H 6.053500 7.154183 9.106209 8.324212 6.126286 45 H 4.871368 5.588705 7.397884 6.692090 4.614658 46 H 5.835586 6.908405 8.488420 6.415912 4.083761 47 H 5.384948 6.975956 8.878842 7.570366 5.186283 48 H 6.721757 8.138596 9.954437 8.123729 5.739884 41 42 43 44 45 41 H 0.000000 42 H 4.293388 0.000000 43 H 4.959334 2.527611 0.000000 44 H 4.503298 6.018362 4.553789 0.000000 45 H 4.588638 7.221432 6.103723 1.771018 0.000000 46 H 3.520672 6.410835 6.071676 4.786147 4.435367 47 H 4.920635 6.892993 6.001874 4.921597 4.846676 48 H 3.580962 5.151875 4.559099 4.434079 4.761098 46 47 48 46 H 0.000000 47 H 1.774790 0.000000 48 H 1.774380 1.770246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269983 0.0712511 0.0648029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1277583342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000374 -0.000004 0.000046 Rot= 1.000000 0.000001 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3687 3595. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3122 764. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001863 0.000001816 0.000001195 2 9 -0.000000070 0.000001850 0.000000034 3 9 -0.000002576 0.000000030 0.000000567 4 8 -0.000000291 0.000001118 0.000004666 5 7 0.000003828 0.000000535 -0.000000509 6 7 -0.000001704 -0.000001643 0.000001915 7 7 0.000002892 0.000000329 -0.000001124 8 7 0.000003826 -0.000001865 0.000000993 9 7 0.000001962 -0.000004328 -0.000000106 10 6 0.000000961 -0.000002361 -0.000001426 11 6 0.000003681 0.000000267 -0.000001587 12 6 0.000000663 0.000001160 0.000001418 13 6 -0.000000063 0.000000854 -0.000002136 14 6 -0.000003623 -0.000000904 -0.000000607 15 6 0.000000622 0.000000279 0.000000187 16 6 -0.000007029 0.000003068 0.000000082 17 6 0.000000721 0.000001578 0.000000644 18 6 -0.000000079 0.000000678 -0.000001105 19 6 -0.000003479 -0.000000305 -0.000003634 20 6 -0.000000277 -0.000000469 -0.000000726 21 6 -0.000000508 -0.000000189 -0.000000216 22 6 -0.000000001 -0.000001198 0.000001779 23 6 0.000000657 -0.000002295 -0.000001343 24 6 0.000001450 -0.000002715 -0.000001248 25 6 -0.000001006 0.000000033 -0.000000754 26 6 -0.000000374 0.000000428 0.000000724 27 6 -0.000002494 0.000001145 0.000001197 28 6 0.000002396 -0.000000679 -0.000002493 29 6 -0.000002490 0.000000852 0.000001931 30 6 -0.000001054 0.000002060 0.000000030 31 6 0.000000802 0.000001654 0.000000924 32 1 0.000001540 -0.000002727 -0.000000808 33 1 0.000001316 -0.000000821 0.000001391 34 1 0.000001833 -0.000001318 -0.000003617 35 1 0.000000204 0.000000047 0.000001686 36 1 -0.000000107 0.000001967 0.000000102 37 1 0.000001282 -0.000000719 0.000000026 38 1 0.000000571 -0.000001081 -0.000001346 39 1 -0.000001723 -0.000001801 -0.000001411 40 1 -0.000001203 -0.000001064 -0.000000428 41 1 -0.000000511 -0.000001424 -0.000000571 42 1 -0.000000744 0.000000838 0.000000139 43 1 0.000000704 0.000001569 0.000000912 44 1 0.000001912 0.000000012 0.000002977 45 1 0.000002383 0.000000241 -0.000000147 46 1 -0.000003007 0.000000992 -0.000000612 47 1 -0.000001678 0.000002629 0.000000736 48 1 -0.000001977 0.000001875 0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007029 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004715 RMS 0.000000971 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.41D-09 DEPred=-1.90D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.81D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00121 0.00230 0.00262 0.00402 0.00503 Eigenvalues --- 0.00795 0.00911 0.01241 0.01517 0.01571 Eigenvalues --- 0.01739 0.01811 0.01894 0.02009 0.02023 Eigenvalues --- 0.02083 0.02090 0.02114 0.02129 0.02129 Eigenvalues --- 0.02139 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02196 0.02214 0.02225 0.02228 0.02242 Eigenvalues --- 0.02295 0.02435 0.02452 0.03089 0.04317 Eigenvalues --- 0.04473 0.04746 0.05095 0.05420 0.05522 Eigenvalues --- 0.05609 0.05955 0.06567 0.06676 0.06844 Eigenvalues --- 0.07360 0.08321 0.08499 0.09761 0.12802 Eigenvalues --- 0.15670 0.15849 0.15932 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16039 0.16075 0.16420 0.17362 0.18203 Eigenvalues --- 0.19023 0.19176 0.21004 0.21930 0.22146 Eigenvalues --- 0.22608 0.22894 0.23005 0.23455 0.23655 Eigenvalues --- 0.24048 0.24145 0.24658 0.24765 0.24964 Eigenvalues --- 0.25004 0.25153 0.25210 0.25776 0.26674 Eigenvalues --- 0.26971 0.28233 0.28794 0.29024 0.29868 Eigenvalues --- 0.31403 0.32184 0.34099 0.34452 0.34513 Eigenvalues --- 0.34591 0.34788 0.34925 0.35253 0.35345 Eigenvalues --- 0.35384 0.35401 0.35450 0.35477 0.35563 Eigenvalues --- 0.35662 0.35836 0.35914 0.36080 0.36868 Eigenvalues --- 0.38267 0.39211 0.40662 0.41208 0.41864 Eigenvalues --- 0.42437 0.43674 0.44793 0.45145 0.45788 Eigenvalues --- 0.45978 0.46181 0.46300 0.46796 0.47365 Eigenvalues --- 0.47497 0.48325 0.49112 0.50011 0.50952 Eigenvalues --- 0.51754 0.52775 0.53926 0.54474 0.58332 Eigenvalues --- 0.62654 0.64420 1.26291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.84864506D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.34444 -0.08704 -0.20770 -0.17491 0.12521 Iteration 1 RMS(Cart)= 0.00018650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 0.00000 0.00000 0.00000 -0.00001 3.31276 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26326 R3 2.57794 0.00000 0.00000 0.00000 0.00000 2.57794 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67121 0.00000 0.00000 0.00000 0.00000 2.67121 R6 1.84857 0.00000 0.00000 0.00000 0.00000 1.84857 R7 2.57344 0.00000 0.00000 -0.00001 -0.00001 2.57343 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 -0.00001 2.74797 R10 2.50387 0.00000 0.00000 0.00000 0.00001 2.50388 R11 2.57700 0.00000 -0.00001 0.00000 -0.00001 2.57699 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46788 0.00000 0.00000 0.00000 0.00000 2.46788 R14 2.61982 0.00000 0.00000 0.00000 0.00001 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97918 0.00000 -0.00001 0.00000 -0.00001 2.97918 R22 2.89499 0.00000 0.00001 0.00000 0.00001 2.89499 R23 2.91589 0.00000 0.00001 0.00000 0.00000 2.91590 R24 2.85517 0.00000 0.00000 0.00000 0.00000 2.85518 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59495 0.00000 0.00000 0.00000 0.00000 2.59495 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00001 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 -0.00001 2.62251 R36 2.04936 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00001 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86166 0.00000 -0.00001 0.00002 0.00000 1.86166 A3 1.90944 0.00000 0.00000 0.00001 0.00001 1.90944 A4 2.11224 0.00000 0.00001 -0.00001 0.00000 2.11224 A5 2.26134 0.00000 -0.00001 0.00000 -0.00001 2.26134 A6 1.78724 0.00000 0.00000 -0.00001 -0.00001 1.78723 A7 1.78645 0.00000 0.00001 -0.00001 0.00000 1.78645 A8 1.96527 0.00000 0.00000 0.00000 0.00000 1.96527 A9 2.01106 0.00000 -0.00001 0.00001 0.00001 2.01106 A10 2.12178 0.00000 0.00000 -0.00001 -0.00001 2.12176 A11 2.15032 0.00000 0.00001 0.00000 0.00001 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93059 A13 2.14590 0.00000 0.00001 0.00000 0.00001 2.14591 A14 2.20664 0.00000 -0.00001 0.00000 -0.00001 2.20663 A15 1.97752 0.00000 0.00000 -0.00001 -0.00001 1.97751 A16 1.89347 0.00000 0.00001 0.00001 0.00002 1.89348 A17 1.85754 0.00000 0.00001 -0.00001 0.00000 1.85753 A18 1.92505 0.00000 0.00001 0.00001 0.00002 1.92507 A19 1.91191 0.00000 -0.00001 0.00000 -0.00001 1.91190 A20 1.89570 0.00000 -0.00001 0.00000 -0.00001 1.89569 A21 1.91690 0.00000 -0.00001 -0.00001 -0.00002 1.91689 A22 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90664 0.00000 0.00001 0.00000 0.00001 1.90665 A25 1.91806 0.00000 0.00001 0.00000 0.00000 1.91806 A26 1.92891 0.00000 -0.00001 0.00000 -0.00001 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00001 1.94985 A28 1.93462 0.00000 0.00000 0.00000 0.00000 1.93463 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91051 0.00000 -0.00001 0.00000 -0.00001 1.91050 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89775 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92635 0.00000 0.00000 0.00000 0.00000 1.92635 A34 1.92408 0.00000 0.00000 0.00000 -0.00001 1.92407 A35 1.93214 0.00000 0.00001 0.00000 0.00000 1.93215 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89579 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13983 0.00000 0.00002 0.00000 0.00002 2.13986 A41 2.16293 0.00000 -0.00002 0.00000 -0.00002 2.16291 A42 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A43 2.10383 0.00000 0.00000 -0.00001 -0.00001 2.10382 A44 2.24773 0.00000 0.00000 0.00001 0.00001 2.24774 A45 1.98887 0.00000 0.00000 0.00000 0.00000 1.98887 A46 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20630 0.00000 0.00000 0.00000 0.00001 2.20631 A48 2.11541 0.00000 0.00000 0.00000 0.00000 2.11541 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07145 0.00000 0.00000 0.00000 -0.00001 2.07144 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09798 0.00000 0.00000 0.00000 0.00001 2.09799 A53 2.07461 0.00000 0.00000 -0.00001 -0.00001 2.07460 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09268 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A64 2.08339 0.00000 0.00000 0.00000 0.00001 2.08340 A65 2.08975 0.00000 0.00000 0.00000 -0.00001 2.08975 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A71 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13993 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00093 0.00000 0.00001 -0.00001 0.00000 0.00093 D2 3.11461 0.00000 0.00000 0.00002 0.00002 3.11463 D3 0.00611 0.00000 -0.00002 0.00000 -0.00001 0.00610 D4 -3.11405 0.00000 -0.00001 -0.00002 -0.00003 -3.11408 D5 1.26674 0.00000 0.00006 0.00006 0.00012 1.26686 D6 -0.83452 0.00000 0.00006 0.00005 0.00012 -0.83441 D7 -2.93382 0.00000 0.00007 0.00005 0.00012 -2.93370 D8 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D9 3.12423 0.00000 0.00001 -0.00003 -0.00002 3.12422 D10 -0.00111 0.00000 0.00000 0.00001 0.00001 -0.00110 D11 -3.13246 0.00000 0.00000 0.00000 0.00001 -3.13246 D12 -3.12301 0.00000 -0.00002 0.00003 0.00001 -3.12300 D13 0.02882 0.00000 -0.00002 0.00002 0.00001 0.02883 D14 -1.54269 0.00000 -0.00004 -0.00010 -0.00014 -1.54283 D15 2.59655 0.00000 -0.00005 -0.00011 -0.00016 2.59639 D16 0.55954 0.00000 -0.00005 -0.00011 -0.00016 0.55938 D17 1.57723 0.00000 -0.00002 -0.00012 -0.00014 1.57709 D18 -0.56671 0.00000 -0.00003 -0.00013 -0.00017 -0.56688 D19 -2.60372 0.00000 -0.00003 -0.00013 -0.00016 -2.60389 D20 0.00051 0.00000 0.00000 0.00002 0.00002 0.00053 D21 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D22 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13222 0.00000 0.00000 0.00001 0.00001 3.13223 D26 -0.00773 0.00000 -0.00001 0.00002 0.00001 -0.00772 D27 -3.12099 0.00000 0.00001 -0.00002 -0.00001 -3.12100 D28 0.01274 0.00000 -0.00001 -0.00001 -0.00002 0.01272 D29 -3.14125 0.00000 0.00000 -0.00001 -0.00001 -3.14126 D30 0.93658 0.00000 -0.00001 0.00001 0.00001 0.93659 D31 3.04789 0.00000 -0.00001 0.00002 0.00001 3.04791 D32 -1.11629 0.00000 -0.00001 0.00002 0.00002 -1.11628 D33 3.06296 0.00000 0.00001 0.00003 0.00004 3.06300 D34 -1.10892 0.00000 0.00000 0.00004 0.00004 -1.10887 D35 1.01009 0.00000 0.00001 0.00004 0.00005 1.01013 D36 -1.13451 0.00000 -0.00001 0.00003 0.00003 -1.13449 D37 0.97679 0.00000 -0.00001 0.00004 0.00004 0.97683 D38 3.09580 0.00000 -0.00001 0.00004 0.00004 3.09584 D39 -1.06016 0.00000 0.00002 -0.00002 0.00000 -1.06016 D40 1.07570 0.00000 0.00001 -0.00002 -0.00001 1.07570 D41 3.13931 0.00000 0.00001 -0.00002 0.00000 3.13931 D42 3.11560 0.00000 0.00002 -0.00001 0.00001 3.11561 D43 -1.03172 0.00000 0.00001 -0.00001 0.00000 -1.03172 D44 1.03188 0.00000 0.00002 -0.00001 0.00001 1.03189 D45 1.00319 0.00000 0.00001 -0.00001 0.00000 1.00319 D46 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D47 -1.08053 0.00000 0.00001 -0.00001 0.00000 -1.08053 D48 -0.00945 0.00000 0.00001 0.00001 0.00003 -0.00942 D49 -3.13850 0.00000 0.00001 0.00001 0.00001 -3.13849 D50 2.07244 0.00000 0.00001 0.00000 0.00001 2.07244 D51 -1.05662 0.00000 0.00000 -0.00001 -0.00001 -1.05662 D52 -2.10514 0.00000 0.00002 0.00000 0.00002 -2.10512 D53 1.04899 0.00000 0.00001 0.00000 0.00001 1.04900 D54 1.01025 0.00000 0.00001 0.00001 0.00002 1.01027 D55 3.10459 0.00000 0.00001 0.00001 0.00002 3.10461 D56 -1.08966 0.00000 0.00001 0.00001 0.00002 -1.08964 D57 -1.13936 0.00000 0.00001 0.00001 0.00002 -1.13934 D58 0.95498 0.00000 0.00001 0.00001 0.00002 0.95500 D59 3.04391 0.00000 0.00001 0.00001 0.00002 3.04394 D60 3.08404 0.00000 0.00002 0.00001 0.00003 3.08407 D61 -1.10480 0.00000 0.00001 0.00001 0.00003 -1.10478 D62 0.98413 0.00000 0.00002 0.00001 0.00003 0.98416 D63 2.35957 0.00000 -0.00003 -0.00007 -0.00010 2.35947 D64 -0.81288 0.00000 -0.00005 -0.00003 -0.00008 -0.81296 D65 -1.76502 0.00000 -0.00003 -0.00007 -0.00010 -1.76512 D66 1.34572 0.00000 -0.00005 -0.00003 -0.00008 1.34564 D67 0.30052 0.00000 -0.00004 -0.00007 -0.00011 0.30041 D68 -2.87193 0.00000 -0.00006 -0.00003 -0.00009 -2.87201 D69 -0.01177 0.00000 0.00002 0.00000 0.00002 -0.01175 D70 -3.13997 0.00000 0.00001 0.00000 0.00001 -3.13996 D71 3.10614 0.00000 0.00001 0.00003 0.00004 3.10618 D72 -0.02206 0.00000 0.00001 0.00002 0.00003 -0.02203 D73 2.88373 0.00000 0.00014 0.00021 0.00034 2.88407 D74 -0.25990 0.00000 0.00013 0.00021 0.00034 -0.25956 D75 -0.27195 0.00000 0.00014 0.00021 0.00035 -0.27159 D76 2.86761 0.00000 0.00014 0.00022 0.00035 2.86796 D77 3.13016 0.00000 0.00000 0.00001 0.00002 3.13017 D78 -0.02910 0.00000 0.00001 0.00003 0.00004 -0.02906 D79 -0.00942 0.00000 0.00001 0.00001 0.00002 -0.00941 D80 3.11450 0.00000 0.00001 0.00002 0.00004 3.11454 D81 -3.13317 0.00000 0.00000 -0.00001 -0.00001 -3.13318 D82 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D83 0.00644 0.00000 0.00000 -0.00001 -0.00001 0.00642 D84 3.13953 0.00000 -0.00001 -0.00001 -0.00001 3.13951 D85 0.00598 0.00000 0.00000 0.00000 -0.00001 0.00597 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11818 0.00000 -0.00001 -0.00002 -0.00003 -3.11821 D88 0.01447 0.00000 -0.00001 -0.00001 -0.00002 0.01445 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00642 0.00000 0.00000 -0.00001 -0.00001 0.00641 D92 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13212 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00351 0.00000 0.00000 0.00000 0.00001 -0.00351 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13811 0.00000 0.00000 0.00000 0.00001 3.13812 D100 0.00505 0.00000 0.00000 0.00000 0.00001 0.00506 D101 -3.12984 0.00000 -0.00001 0.00000 0.00000 -3.12984 D102 0.01174 0.00000 -0.00001 0.00000 -0.00001 0.01173 D103 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D104 3.14150 0.00000 0.00000 0.00001 0.00000 3.14150 D105 -0.00922 0.00000 0.00001 0.00000 0.00001 -0.00921 D106 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D107 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D108 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00052 0.00000 0.00001 -0.00001 0.00000 -0.00052 D112 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D118 -3.14097 0.00000 0.00000 0.00001 0.00000 -3.14097 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D122 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D123 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00342 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001178 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.527923D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978044 7.977264 6.706000 2 9 0 -1.995611 10.822598 2.785651 3 9 0 2.383668 9.345079 -0.087479 4 8 0 1.104297 8.427869 4.465115 5 7 0 1.121726 11.242518 5.079212 6 7 0 2.158676 10.967404 5.917993 7 7 0 2.671826 12.718083 4.566269 8 7 0 -0.489952 7.369554 6.504181 9 7 0 3.757818 4.168475 12.010583 10 6 0 3.056355 11.877190 5.568603 11 6 0 1.450728 12.285402 4.285849 12 6 0 -0.096440 10.448902 5.108128 13 6 0 -0.042824 9.199534 4.170568 14 6 0 -1.346518 8.337765 4.378234 15 6 0 -1.370057 7.105193 3.450257 16 6 0 -1.470711 7.888377 5.815394 17 6 0 -2.190814 7.267938 8.069495 18 6 0 -0.869983 7.017068 7.789992 19 6 0 2.975186 4.652977 11.297765 20 6 0 0.118671 6.416530 8.703151 21 6 0 -0.125596 6.328101 10.085712 22 6 0 0.803736 5.749261 10.938475 23 6 0 2.011758 5.248402 10.421414 24 6 0 2.270957 5.337818 9.043294 25 6 0 1.331969 5.916052 8.198806 26 6 0 0.077507 9.648012 2.710670 27 6 0 1.191210 9.286338 1.944138 28 6 0 1.294312 9.711541 0.625694 29 6 0 0.324754 10.495622 0.014189 30 6 0 -0.790870 10.864147 0.765294 31 6 0 -0.891260 10.438791 2.082725 32 1 0 4.018619 11.940415 6.058320 33 1 0 0.780997 12.692014 3.541768 34 1 0 0.934200 7.988316 5.322304 35 1 0 -2.205540 8.970501 4.143034 36 1 0 -2.741493 7.061948 8.975174 37 1 0 -1.042121 6.728870 10.504569 38 1 0 0.605216 5.689395 12.002749 39 1 0 3.201856 4.952354 8.642299 40 1 0 1.530738 5.976683 7.135609 41 1 0 1.969213 8.675725 2.382236 42 1 0 0.441428 10.806940 -1.017320 43 1 0 -1.581255 11.474469 0.343556 44 1 0 -0.934201 11.091245 4.834879 45 1 0 -0.228781 10.124710 6.140512 46 1 0 -0.489581 6.482482 3.622854 47 1 0 -2.264131 6.505804 3.640266 48 1 0 -1.380996 7.411337 2.401778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942695 0.000000 3 F 8.761862 5.442060 0.000000 4 O 4.678688 4.262013 4.817071 0.000000 5 N 5.487845 3.892883 5.646899 2.880915 0.000000 6 N 5.995647 5.204866 6.224810 3.109953 1.361802 7 N 7.679508 5.343073 5.754786 4.568733 2.200730 8 N 2.569172 5.293202 7.457237 2.796329 4.430338 9 N 9.381754 12.746712 13.230595 9.061882 10.248657 10 C 7.274412 5.863390 6.233407 4.114126 2.094063 11 C 6.635601 4.033316 5.351810 3.877204 1.351027 12 C 4.118959 3.023309 5.862056 2.437173 1.454164 13 C 4.066679 2.892353 4.903062 1.413546 2.521030 14 C 2.865368 3.021926 5.905215 2.454009 3.875718 15 C 3.734434 3.827809 5.623443 2.983594 5.097052 16 C 1.753035 4.250237 7.198759 2.957190 4.302669 17 C 1.726845 6.371241 9.580012 5.019437 5.975952 18 C 2.557526 6.386902 8.835181 4.116181 5.400894 19 C 8.220471 11.628806 12.328402 8.027150 9.248122 20 C 4.001768 7.674661 9.538437 4.793526 6.117942 21 C 4.720027 8.774300 10.903778 6.124768 7.125472 22 C 6.097516 10.002181 11.704604 7.012109 8.037908 23 C 6.793314 10.268181 11.285296 6.812488 8.078410 24 C 6.323103 9.351177 9.972054 5.645285 7.204177 25 C 5.005325 8.028027 9.029220 4.505719 6.176351 26 C 5.300043 2.383923 3.638651 2.370891 3.040203 27 C 6.463102 3.636491 2.356454 2.664554 3.695965 28 C 7.630915 4.089432 1.352629 4.052786 4.712484 29 C 7.875972 3.629326 2.360765 4.969309 5.181455 30 C 6.957716 2.352652 3.621116 4.818276 4.734034 31 C 5.638125 1.364186 4.078130 3.701599 3.698246 32 H 8.067177 6.937639 6.868746 4.834207 3.136511 33 H 6.809671 3.431614 5.190565 4.374932 2.140297 34 H 4.149746 4.801203 5.762596 0.978219 3.268653 35 H 2.855184 2.305824 6.252870 3.369452 4.136326 36 H 2.458233 7.280729 10.658876 6.082473 6.897836 37 H 4.442456 8.789167 11.435562 6.630892 7.381718 38 H 6.791881 10.865954 12.755412 8.035189 8.890406 39 H 7.147762 9.786406 9.806859 5.824760 7.522546 40 H 4.951364 7.405414 8.015396 3.649891 5.667899 41 H 6.607430 4.526768 2.592161 2.268897 3.818421 42 H 8.907835 4.516857 2.602679 6.013025 6.149816 43 H 7.393386 2.561339 4.521140 5.786295 5.457687 44 H 4.168365 2.323380 6.187646 3.374281 2.075913 45 H 3.534084 3.855363 6.798572 2.731908 2.049322 46 H 4.234692 4.669651 5.496961 2.652240 5.232134 47 H 3.474707 4.408762 6.599970 3.964974 5.997587 48 H 4.625707 3.487379 4.910036 3.386352 5.301907 6 7 8 9 10 6 N 0.000000 7 N 2.270541 0.000000 8 N 4.505926 6.508388 0.000000 9 N 9.268352 11.388283 7.655777 0.000000 10 C 1.324995 1.363685 5.811229 10.070524 0.000000 11 C 2.214092 1.325492 5.731736 11.440223 2.095265 12 C 2.451586 3.620234 3.403851 10.096680 3.491727 13 C 3.320461 4.461624 2.999083 10.060928 4.327731 14 C 4.644593 5.947238 2.488130 10.084145 5.773197 15 C 5.784319 7.006200 3.189189 10.401855 6.844886 16 C 4.760608 6.484365 1.305945 8.919392 6.038697 17 C 6.101890 8.100737 2.313755 7.779785 7.418385 18 C 5.318111 7.445694 1.386354 6.880728 6.631099 19 C 8.335504 10.509567 6.508872 1.164201 9.220582 20 C 5.712196 7.958766 2.472679 5.407055 6.947962 21 C 6.641605 8.895038 3.747632 4.842521 7.830803 22 C 7.366826 9.625967 4.895093 3.517798 8.453481 23 C 7.280753 9.513913 5.109065 2.596233 8.281412 24 C 6.439904 8.641340 4.265872 3.518938 7.446725 25 C 5.603723 7.826759 2.881634 4.844421 6.739929 26 C 4.044624 4.427085 4.461403 11.404315 4.691540 27 C 4.421934 4.565597 5.224401 11.580731 4.829910 28 C 5.507517 5.144412 6.574581 12.900006 5.676899 29 C 6.200060 5.582966 7.249555 13.990432 6.342073 30 C 5.938079 5.465780 6.725888 13.855653 6.236920 31 C 4.928571 4.904971 5.397272 12.629060 5.459304 32 H 2.103766 2.155187 6.435742 9.792881 1.081560 33 H 3.243259 2.150702 6.222523 12.378733 3.154244 34 H 3.275539 5.095256 1.951387 8.203480 4.437065 35 H 5.117077 6.165404 3.328857 10.978133 6.178076 36 H 6.972130 8.985228 3.357062 7.734788 8.270811 37 H 7.017618 9.215611 4.088823 5.644742 8.225963 38 H 8.203345 10.439088 5.852912 3.500308 9.257166 39 H 6.685125 8.786438 4.903453 3.502699 7.577739 40 H 5.175344 7.304112 2.534162 5.656401 6.292773 41 H 4.217732 4.648045 4.974335 10.780514 4.645879 42 H 7.146555 6.309011 8.322024 14.993129 7.166426 43 H 6.731905 6.120995 7.482952 14.764917 6.997909 44 H 3.279384 3.965121 4.103037 11.019552 4.132867 45 H 2.541574 4.197302 2.791299 9.264310 3.767012 46 H 5.691700 7.054590 3.014788 9.682408 6.742586 47 H 6.682450 7.988339 3.477900 10.573041 7.802425 48 H 6.126880 7.019398 4.198264 11.368936 7.047177 11 12 13 14 15 11 C 0.000000 12 C 2.538229 0.000000 13 C 3.430243 1.562950 0.000000 14 C 4.839107 2.559754 1.576512 0.000000 15 C 5.957315 3.943479 2.581988 1.543026 0.000000 16 C 5.496194 2.990842 2.542331 1.510895 2.493468 17 C 7.263040 4.824378 4.852479 3.934815 4.694410 18 C 6.739440 4.423600 4.306690 3.689365 4.369341 19 C 10.475918 9.018827 8.976441 8.951798 9.299348 20 C 7.465292 5.406522 5.321231 4.954072 5.503041 21 C 8.462426 6.462058 6.575782 6.172901 6.795721 22 C 9.348646 7.542538 7.643665 7.372972 7.914375 23 C 9.353036 7.727917 7.675013 7.572463 7.967520 24 C 8.460200 6.871192 6.633995 6.621827 6.903815 25 C 7.476226 5.669159 5.375687 5.256972 5.591396 26 C 3.364929 2.533671 1.531965 2.554480 3.018006 27 C 3.813836 3.608384 2.547031 3.642071 3.685902 28 C 4.477272 4.750801 3.823116 4.789865 4.676544 29 C 4.766362 5.111536 4.369261 5.147270 5.116049 30 C 4.408971 4.417564 3.863470 4.443500 4.655559 31 C 3.707914 3.128083 2.571904 3.144986 3.634869 32 H 3.139225 4.478972 5.250843 6.677310 7.695401 33 H 1.080523 2.873140 3.643005 4.917874 5.987318 34 H 4.450392 2.676298 1.936006 2.493001 3.097428 35 H 4.937333 2.750523 2.174984 1.092516 2.158089 36 H 8.176121 5.781159 5.910696 4.970465 5.692751 37 H 8.704127 6.622275 6.871852 6.341387 7.071951 38 H 10.186891 8.407201 8.607211 8.303996 8.891080 39 H 8.707394 7.319915 6.968706 7.094432 7.245302 40 H 6.922967 5.172922 4.653421 4.632108 4.823895 41 H 4.113676 3.852475 2.742407 3.884880 3.841609 42 H 5.597154 6.159433 5.452746 6.197224 6.078129 43 H 5.039068 5.094861 4.710427 5.115920 5.365330 44 H 2.723110 1.090465 2.194182 2.821380 4.242142 45 H 3.305921 1.090151 2.184310 2.747386 4.202079 46 H 6.154530 4.253597 2.807482 2.178764 1.092152 47 H 6.900776 4.733025 3.531516 2.177772 1.093041 48 H 5.943475 4.266289 2.849030 2.183080 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446316 0.000000 18 C 2.240333 1.373190 0.000000 19 C 7.764677 6.629276 5.716531 0.000000 20 C 3.609932 2.541680 1.473751 4.242855 0.000000 21 C 4.741246 3.035383 2.509805 3.726924 1.406756 22 C 5.999574 4.416419 3.784391 2.458887 2.431303 23 C 6.349211 5.222227 4.284506 1.432032 2.810824 24 C 5.561005 4.957928 3.775732 2.459183 2.431389 25 C 4.174414 3.775489 2.495588 3.728145 1.406035 26 C 3.890066 6.287053 5.798200 10.348194 6.808377 27 C 4.901708 7.282309 6.600917 10.589662 7.420943 28 C 6.156482 8.574816 7.954340 11.929271 8.802530 29 C 6.608737 9.035152 8.601793 12.979999 9.601017 30 C 5.900924 8.260988 8.009536 12.794325 9.144295 31 C 4.557762 6.898157 6.654437 11.547381 7.812079 32 H 6.827208 8.027074 7.150976 9.035889 7.260718 33 H 5.771871 7.665023 7.278609 11.384027 8.152316 34 H 2.456974 4.222761 3.207473 7.141166 3.816507 35 H 2.123147 4.279723 4.347403 9.832146 5.720086 36 H 3.504580 1.079784 2.215676 6.624046 2.944674 37 H 4.849383 2.745847 2.735255 4.590996 2.165665 38 H 6.886825 5.077407 4.656850 2.681030 3.413620 39 H 6.200364 5.896687 4.644281 2.681885 3.413729 40 H 3.795555 4.048386 2.697050 4.600236 2.155130 41 H 4.923370 7.185583 6.328981 9.832657 6.962933 42 H 7.672045 10.100665 9.677379 13.998304 10.670868 43 H 6.543186 8.817970 8.707683 13.685342 9.917425 44 H 3.392288 5.163283 5.033461 9.924893 6.158330 45 H 2.578619 3.966320 3.576222 8.173281 4.520889 46 H 2.783234 4.825324 4.218475 8.617190 5.117005 47 H 2.696703 4.494919 4.407411 9.461538 5.596295 48 H 3.447955 5.727075 5.426734 10.282191 6.553316 21 22 23 24 25 21 C 0.000000 22 C 1.387774 0.000000 23 C 2.418001 1.406248 0.000000 24 C 2.794774 2.431817 1.405130 0.000000 25 C 2.419648 2.795110 2.418234 1.388961 0.000000 26 C 8.090384 9.133699 9.085894 7.968132 6.754320 27 C 8.761871 9.672598 9.425626 8.194797 7.106301 28 C 10.146712 11.058652 10.788441 9.536209 8.471079 29 C 10.909016 11.920461 11.776656 10.579007 9.432651 30 C 10.386939 11.497759 11.516595 10.413472 9.178627 31 C 9.029497 10.163121 10.242138 9.190706 7.924920 32 H 8.055587 8.513623 8.236936 7.453770 6.934892 33 H 9.173032 10.144635 10.210371 9.304353 8.240464 34 H 5.154565 6.047460 5.888054 4.760024 3.567459 35 H 6.828167 8.100009 8.429571 7.566238 6.188127 36 H 2.935089 4.259853 5.289042 5.301125 4.302200 37 H 1.084470 2.134267 3.394832 3.879025 3.407862 38 H 2.148735 1.084284 2.161818 3.414187 3.879372 39 H 3.879183 3.414450 2.160839 1.084414 2.149855 40 H 3.401477 3.878408 3.399748 2.143674 1.083316 41 H 8.321244 9.117662 8.739378 7.456700 6.469494 42 H 11.985777 12.986625 12.814363 11.596311 10.471429 43 H 11.113670 12.276746 12.378888 11.321814 10.054244 44 H 7.135309 8.295246 8.603887 7.815736 6.575268 45 H 5.476267 6.575036 6.864730 6.131001 4.938149 46 H 6.474941 7.465159 7.348474 6.189669 4.957643 47 H 6.793282 7.952863 8.114694 7.150100 5.836097 48 H 7.860807 8.967204 8.972382 7.857861 6.572792 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.414907 1.389144 0.000000 29 C 2.837355 2.436763 1.388799 0.000000 30 C 2.453069 2.794243 2.386624 1.394484 0.000000 31 C 1.399341 2.384121 2.725538 2.400158 1.388031 32 H 5.656345 5.653748 6.473265 7.229355 7.232265 33 H 3.232889 3.784089 4.201214 4.180443 3.677046 34 H 3.210786 3.628074 5.015708 5.902041 5.657969 35 H 2.779027 4.058671 5.016950 5.076982 4.122659 36 H 7.340198 8.357603 9.644785 10.074286 9.255473 37 H 8.397609 9.209202 10.580521 11.229642 10.583815 38 H 10.113944 10.698460 12.086765 12.919135 12.450202 39 H 8.185047 8.227483 9.516015 10.651283 10.627247 40 H 5.930483 6.166074 7.508932 8.519966 8.358115 41 H 2.152153 1.081696 2.147987 3.409387 3.875790 42 H 3.920900 3.412424 2.151001 1.083763 2.167843 43 H 3.419161 3.877672 3.384731 2.167832 1.084004 44 H 2.760207 4.016397 4.958538 5.017847 4.078436 45 H 3.476330 4.508747 5.736178 6.162451 5.454877 46 H 3.342790 3.674881 4.753110 5.458103 5.239791 47 H 4.027517 4.748431 5.659232 5.980753 5.425046 48 H 2.688003 3.215790 3.950023 4.257109 3.866294 31 32 33 34 35 31 C 0.000000 32 H 6.493623 0.000000 33 H 3.162635 4.168949 0.000000 34 H 4.453314 5.066996 5.031755 0.000000 35 H 2.850980 7.157434 4.809427 3.494757 0.000000 36 H 7.895080 8.832134 8.580646 5.264251 5.222968 37 H 9.204007 8.517067 9.346842 5.687524 6.844529 38 H 11.099688 9.277005 10.984343 7.072596 8.968897 39 H 9.480644 7.495135 9.580100 5.038025 8.101162 40 H 7.162968 6.551046 7.653331 2.773193 5.646080 41 H 3.373487 5.326524 4.345912 3.191830 4.540469 42 H 3.394388 8.009104 4.945108 6.955451 6.083437 43 H 2.138558 8.014625 4.158270 6.577895 4.592997 44 H 2.828762 5.171878 2.678899 3.654678 2.567589 45 H 4.123489 4.619951 3.790010 2.566353 3.038041 46 H 4.264472 7.486280 6.338709 2.680078 3.066813 47 H 4.447370 8.651874 6.895774 3.905946 2.516136 48 H 3.083361 7.939691 5.818878 3.771274 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.310380 0.000000 38 H 4.717052 2.457391 0.000000 39 H 6.315425 4.963406 4.310266 0.000000 40 H 4.776375 4.305262 4.962679 2.472246 0.000000 41 H 8.262073 8.878664 10.165280 7.387238 5.483761 42 H 11.135793 12.312007 13.990650 11.627742 9.538775 43 H 9.763264 11.227536 13.197898 11.588152 9.275890 44 H 6.053394 7.154534 9.106490 8.324026 6.126012 45 H 4.871298 5.589119 7.398202 6.691896 4.614353 46 H 5.835600 6.908258 8.488240 6.415827 4.083745 47 H 5.385018 6.975796 8.878671 7.570374 5.186369 48 H 6.721798 8.138540 9.954334 8.123622 5.739824 41 42 43 44 45 41 H 0.000000 42 H 4.293389 0.000000 43 H 4.959335 2.527613 0.000000 44 H 4.503333 6.018423 4.553847 0.000000 45 H 4.588613 7.221438 6.103747 1.771012 0.000000 46 H 3.520669 6.410844 6.071695 4.786167 4.435363 47 H 4.920609 6.892962 6.001854 4.921594 4.846685 48 H 3.580916 5.151852 4.559103 4.434111 4.761106 46 47 48 46 H 0.000000 47 H 1.774789 0.000000 48 H 1.774378 1.770246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269985 0.0712508 0.0648030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1300087745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000339 0.000004 0.000044 Rot= 1.000000 0.000001 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3184 1682. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3675 737. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001752 0.000002422 0.000000986 2 9 0.000000740 0.000001476 -0.000000270 3 9 -0.000001828 -0.000000171 -0.000000074 4 8 -0.000001317 -0.000000251 0.000003773 5 7 -0.000000402 0.000004481 -0.000002189 6 7 0.000002339 -0.000000656 -0.000001764 7 7 0.000002577 0.000000142 -0.000002432 8 7 0.000001402 -0.000001886 0.000002870 9 7 0.000001111 -0.000003886 -0.000000721 10 6 0.000001587 -0.000004639 0.000004714 11 6 0.000005042 -0.000000727 -0.000000355 12 6 -0.000000647 -0.000002660 0.000002490 13 6 0.000001505 0.000002861 -0.000003478 14 6 -0.000006169 -0.000004368 0.000000512 15 6 0.000001548 0.000002474 0.000000967 16 6 -0.000002874 0.000004117 -0.000000413 17 6 -0.000000872 0.000001480 -0.000000939 18 6 0.000001937 0.000001087 -0.000002372 19 6 -0.000001919 -0.000001059 -0.000002655 20 6 0.000000026 -0.000000760 0.000000390 21 6 -0.000000363 0.000000239 -0.000001911 22 6 0.000002687 -0.000002375 0.000000942 23 6 -0.000001302 -0.000001508 -0.000000994 24 6 0.000001352 -0.000002797 -0.000000507 25 6 -0.000001674 -0.000000320 0.000000026 26 6 -0.000002784 0.000000590 0.000001379 27 6 -0.000001301 0.000001345 -0.000000549 28 6 0.000001708 -0.000000877 0.000000109 29 6 -0.000002827 0.000000949 0.000001138 30 6 0.000000155 0.000001759 -0.000000676 31 6 0.000000538 0.000001188 0.000003835 32 1 0.000002468 -0.000001835 -0.000001148 33 1 0.000000228 -0.000000930 0.000001167 34 1 0.000001776 -0.000000316 -0.000002980 35 1 -0.000000115 0.000001132 0.000001485 36 1 -0.000000090 0.000001590 0.000000398 37 1 0.000000673 -0.000000287 0.000000164 38 1 0.000000659 -0.000001184 -0.000001109 39 1 -0.000001675 -0.000001921 -0.000001183 40 1 -0.000001499 -0.000000741 -0.000001079 41 1 -0.000000498 -0.000001348 -0.000000940 42 1 -0.000000928 0.000001018 -0.000000064 43 1 0.000000374 0.000001811 0.000000664 44 1 0.000001653 0.000000724 0.000001004 45 1 0.000002592 0.000000628 0.000000519 46 1 -0.000002702 0.000000403 -0.000000705 47 1 -0.000002474 0.000001573 0.000000689 48 1 -0.000002169 0.000002011 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004135 RMS 0.000000931 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.97D-09 DEPred=-1.53D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.70D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00117 0.00224 0.00231 0.00387 0.00423 Eigenvalues --- 0.00800 0.00913 0.01255 0.01539 0.01571 Eigenvalues --- 0.01739 0.01815 0.01938 0.02007 0.02024 Eigenvalues --- 0.02083 0.02091 0.02115 0.02129 0.02129 Eigenvalues --- 0.02136 0.02161 0.02165 0.02170 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02237 0.02262 Eigenvalues --- 0.02324 0.02438 0.02473 0.03095 0.04319 Eigenvalues --- 0.04481 0.04772 0.05095 0.05435 0.05517 Eigenvalues --- 0.05608 0.05985 0.06572 0.06692 0.07005 Eigenvalues --- 0.07356 0.08316 0.08430 0.09752 0.12882 Eigenvalues --- 0.15711 0.15897 0.15954 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16027 0.16144 0.16513 0.17412 0.18199 Eigenvalues --- 0.19033 0.19066 0.21408 0.22011 0.22124 Eigenvalues --- 0.22474 0.22883 0.23016 0.23561 0.23703 Eigenvalues --- 0.24013 0.24449 0.24748 0.24865 0.24982 Eigenvalues --- 0.25018 0.25243 0.25487 0.25778 0.26672 Eigenvalues --- 0.27053 0.28263 0.28793 0.29145 0.30705 Eigenvalues --- 0.31214 0.32242 0.34061 0.34473 0.34491 Eigenvalues --- 0.34676 0.34850 0.34955 0.35203 0.35357 Eigenvalues --- 0.35387 0.35412 0.35458 0.35481 0.35612 Eigenvalues --- 0.35675 0.35849 0.35947 0.36307 0.37105 Eigenvalues --- 0.37901 0.38852 0.40658 0.41239 0.41872 Eigenvalues --- 0.42431 0.43505 0.44791 0.45198 0.45826 Eigenvalues --- 0.46041 0.46234 0.46536 0.46770 0.47362 Eigenvalues --- 0.47442 0.48494 0.49464 0.50509 0.50811 Eigenvalues --- 0.51716 0.52874 0.54178 0.54816 0.59895 Eigenvalues --- 0.62693 0.63814 1.25833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.87758542D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.39085 -0.25275 -0.22925 0.00780 0.08334 Iteration 1 RMS(Cart)= 0.00014646 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 3.31276 0.00000 -0.00001 0.00000 -0.00001 3.31275 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26326 R3 2.57794 0.00000 0.00000 0.00000 0.00000 2.57794 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67121 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84857 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74797 0.00000 0.00000 0.00001 0.00000 2.74798 R10 2.50388 0.00000 0.00000 0.00000 0.00000 2.50388 R11 2.57699 0.00000 0.00000 0.00000 0.00000 2.57699 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46788 0.00000 0.00000 0.00000 0.00000 2.46788 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97918 0.00000 0.00000 0.00001 0.00001 2.97918 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85518 0.00000 0.00000 -0.00001 0.00000 2.85517 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70614 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65839 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86166 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.90944 0.00000 0.00000 -0.00001 0.00000 1.90944 A4 2.11224 0.00000 0.00000 -0.00001 -0.00001 2.11223 A5 2.26134 0.00000 0.00000 0.00001 0.00001 2.26135 A6 1.78723 0.00000 0.00000 0.00001 0.00001 1.78724 A7 1.78645 0.00000 0.00000 0.00000 0.00000 1.78645 A8 1.96527 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 -0.00001 -0.00001 2.01106 A10 2.12176 0.00000 -0.00001 0.00001 0.00000 2.12176 A11 2.15033 0.00000 0.00000 0.00000 0.00001 2.15034 A12 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A13 2.14591 0.00000 0.00000 -0.00001 0.00000 2.14590 A14 2.20663 0.00000 0.00000 0.00001 0.00001 2.20664 A15 1.97751 0.00000 -0.00001 0.00000 -0.00001 1.97750 A16 1.89348 0.00000 0.00001 0.00001 0.00002 1.89350 A17 1.85753 0.00000 -0.00001 -0.00001 -0.00002 1.85752 A18 1.92507 0.00000 0.00001 0.00000 0.00001 1.92508 A19 1.91190 0.00000 -0.00001 0.00000 -0.00001 1.91189 A20 1.89569 0.00000 0.00000 0.00000 0.00000 1.89569 A21 1.91689 0.00000 -0.00001 -0.00001 -0.00002 1.91687 A22 1.92328 0.00000 0.00001 0.00000 0.00001 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00001 0.00000 0.00001 1.90665 A25 1.91806 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94986 A28 1.93463 0.00000 0.00000 -0.00001 0.00000 1.93462 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91050 0.00000 0.00000 0.00001 0.00001 1.91051 A31 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A32 1.88852 0.00000 0.00000 -0.00001 0.00000 1.88851 A33 1.92635 0.00000 0.00000 0.00001 0.00001 1.92636 A34 1.92407 0.00000 -0.00001 0.00000 -0.00001 1.92406 A35 1.93215 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00001 0.00000 0.00001 2.13986 A41 2.16291 0.00000 -0.00001 0.00000 -0.00001 2.16290 A42 1.93138 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10382 0.00000 0.00000 -0.00001 -0.00001 2.10381 A44 2.24774 0.00000 0.00001 0.00000 0.00001 2.24775 A45 1.98887 0.00000 0.00000 -0.00001 0.00000 1.98887 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11541 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07144 0.00000 0.00000 0.00000 -0.00001 2.07144 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09799 0.00000 0.00000 0.00000 0.00001 2.09799 A53 2.07460 0.00000 0.00000 -0.00001 -0.00001 2.07459 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09255 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09842 A63 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A64 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08974 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A71 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10145 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00093 0.00000 0.00000 0.00000 -0.00001 0.00092 D2 3.11463 0.00000 0.00001 -0.00002 -0.00002 3.11462 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11408 0.00000 -0.00001 -0.00001 -0.00002 -3.11410 D5 1.26686 0.00000 0.00008 0.00001 0.00009 1.26695 D6 -0.83441 0.00000 0.00007 0.00001 0.00009 -0.83432 D7 -2.93370 0.00000 0.00007 0.00001 0.00008 -2.93362 D8 0.00033 0.00000 0.00000 0.00002 0.00002 0.00036 D9 3.12422 0.00000 -0.00001 0.00000 0.00000 3.12421 D10 -0.00110 0.00000 0.00000 -0.00003 -0.00002 -0.00112 D11 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D12 -3.12300 0.00000 0.00001 0.00000 0.00001 -3.12299 D13 0.02883 0.00000 0.00001 0.00002 0.00003 0.02885 D14 -1.54283 0.00000 -0.00009 -0.00003 -0.00012 -1.54295 D15 2.59639 0.00000 -0.00011 -0.00003 -0.00014 2.59624 D16 0.55938 0.00000 -0.00011 -0.00003 -0.00014 0.55923 D17 1.57709 0.00000 -0.00010 -0.00005 -0.00015 1.57694 D18 -0.56688 0.00000 -0.00012 -0.00005 -0.00018 -0.56705 D19 -2.60389 0.00000 -0.00012 -0.00006 -0.00018 -2.60406 D20 0.00053 0.00000 -0.00001 -0.00001 -0.00002 0.00051 D21 3.13443 0.00000 0.00000 -0.00001 -0.00001 3.13442 D22 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00115 D23 -3.13492 0.00000 0.00000 -0.00001 -0.00001 -3.13493 D24 0.00131 0.00000 -0.00001 0.00002 0.00001 0.00132 D25 3.13223 0.00000 -0.00001 -0.00001 -0.00001 3.13222 D26 -0.00772 0.00000 0.00000 0.00001 0.00001 -0.00771 D27 -3.12100 0.00000 -0.00001 0.00003 0.00002 -3.12098 D28 0.01272 0.00000 0.00000 0.00000 -0.00001 0.01272 D29 -3.14126 0.00000 0.00000 -0.00001 -0.00001 -3.14127 D30 0.93659 0.00000 -0.00002 -0.00004 -0.00006 0.93653 D31 3.04791 0.00000 -0.00002 -0.00004 -0.00006 3.04785 D32 -1.11628 0.00000 -0.00002 -0.00003 -0.00005 -1.11633 D33 3.06300 0.00000 -0.00001 -0.00003 -0.00003 3.06296 D34 -1.10887 0.00000 0.00000 -0.00003 -0.00003 -1.10890 D35 1.01013 0.00000 0.00000 -0.00002 -0.00003 1.01010 D36 -1.13449 0.00000 -0.00001 -0.00003 -0.00003 -1.13452 D37 0.97683 0.00000 0.00000 -0.00003 -0.00003 0.97680 D38 3.09584 0.00000 0.00000 -0.00002 -0.00002 3.09581 D39 -1.06016 0.00000 -0.00001 0.00000 -0.00001 -1.06017 D40 1.07570 0.00000 -0.00001 0.00000 0.00000 1.07569 D41 3.13931 0.00000 0.00000 -0.00001 -0.00001 3.13930 D42 3.11561 0.00000 0.00000 0.00001 0.00000 3.11561 D43 -1.03172 0.00000 0.00000 0.00001 0.00001 -1.03171 D44 1.03189 0.00000 0.00000 0.00000 0.00000 1.03189 D45 1.00319 0.00000 -0.00001 0.00000 0.00000 1.00318 D46 3.13904 0.00000 0.00000 0.00001 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00002 0.00000 0.00002 -0.00941 D49 -3.13849 0.00000 0.00001 0.00001 0.00002 -3.13847 D50 2.07244 0.00000 0.00001 -0.00001 0.00000 2.07244 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10512 0.00000 0.00001 -0.00001 0.00001 -2.10512 D53 1.04900 0.00000 0.00001 0.00000 0.00001 1.04901 D54 1.01027 0.00000 0.00002 -0.00001 0.00000 1.01027 D55 3.10461 0.00000 0.00002 -0.00001 0.00001 3.10461 D56 -1.08964 0.00000 0.00001 -0.00002 0.00000 -1.08964 D57 -1.13934 0.00000 0.00001 -0.00001 0.00000 -1.13934 D58 0.95500 0.00000 0.00001 -0.00001 0.00000 0.95500 D59 3.04394 0.00000 0.00001 -0.00001 0.00000 3.04393 D60 3.08407 0.00000 0.00001 -0.00001 0.00001 3.08408 D61 -1.10478 0.00000 0.00001 -0.00001 0.00001 -1.10477 D62 0.98416 0.00000 0.00001 -0.00001 0.00000 0.98416 D63 2.35947 0.00000 -0.00006 -0.00007 -0.00012 2.35935 D64 -0.81296 0.00000 -0.00005 -0.00009 -0.00014 -0.81310 D65 -1.76512 0.00000 -0.00005 -0.00006 -0.00012 -1.76523 D66 1.34564 0.00000 -0.00004 -0.00009 -0.00013 1.34551 D67 0.30041 0.00000 -0.00006 -0.00006 -0.00012 0.30030 D68 -2.87201 0.00000 -0.00005 -0.00008 -0.00013 -2.87215 D69 -0.01175 0.00000 0.00000 0.00000 0.00000 -0.01175 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D71 3.10618 0.00000 0.00001 0.00001 0.00002 3.10620 D72 -0.02203 0.00000 0.00001 0.00002 0.00002 -0.02200 D73 2.88407 0.00000 0.00008 0.00015 0.00023 2.88430 D74 -0.25956 0.00000 0.00008 0.00015 0.00023 -0.25933 D75 -0.27159 0.00000 0.00008 0.00015 0.00023 -0.27136 D76 2.86796 0.00000 0.00008 0.00015 0.00023 2.86819 D77 3.13017 0.00000 0.00000 0.00001 0.00001 3.13019 D78 -0.02906 0.00000 0.00001 0.00002 0.00003 -0.02903 D79 -0.00941 0.00000 0.00000 0.00001 0.00002 -0.00939 D80 3.11454 0.00000 0.00001 0.00002 0.00003 3.11457 D81 -3.13318 0.00000 0.00000 -0.00001 -0.00001 -3.13320 D82 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 D83 0.00642 0.00000 0.00000 -0.00001 -0.00001 0.00641 D84 3.13951 0.00000 -0.00001 -0.00001 -0.00001 3.13950 D85 0.00597 0.00000 0.00000 -0.00001 -0.00001 0.00597 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11821 0.00000 -0.00001 -0.00001 -0.00002 -3.11823 D88 0.01445 0.00000 -0.00001 -0.00001 -0.00001 0.01443 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00640 D92 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D93 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D95 -0.00351 0.00000 0.00000 0.00000 0.00001 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D102 0.01173 0.00000 0.00000 0.00001 0.00001 0.01174 D103 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00008 D104 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D105 -0.00921 0.00000 0.00000 -0.00001 -0.00001 -0.00922 D106 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D107 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00082 0.00000 -0.00001 0.00001 0.00000 0.00082 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00052 0.00000 0.00000 0.00000 -0.00001 -0.00052 D112 3.14091 0.00000 0.00000 -0.00001 -0.00001 3.14090 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00001 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13879 0.00000 0.00000 0.00001 0.00001 3.13879 D122 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D123 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00342 D124 3.14019 0.00000 0.00000 -0.00001 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000791 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-8.410421D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977975 7.977509 6.706105 2 9 0 -1.995661 10.822554 2.785574 3 9 0 2.383669 9.345020 -0.087471 4 8 0 1.104314 8.427987 4.465158 5 7 0 1.121697 11.242598 5.079185 6 7 0 2.158545 10.967575 5.918120 7 7 0 2.671901 12.718042 4.566208 8 7 0 -0.489945 7.369574 6.504206 9 7 0 3.757797 4.168264 12.010492 10 6 0 3.056289 11.877291 5.568715 11 6 0 1.450826 12.285348 4.285699 12 6 0 -0.096484 10.448999 5.108082 13 6 0 -0.042837 9.199594 4.170569 14 6 0 -1.346507 8.337791 4.378266 15 6 0 -1.370012 7.105180 3.450340 16 6 0 -1.470689 7.888467 5.815445 17 6 0 -2.190756 7.268139 8.069582 18 6 0 -0.869957 7.017144 7.790037 19 6 0 2.975169 4.652809 11.297698 20 6 0 0.118680 6.416530 8.703168 21 6 0 -0.125654 6.327894 10.085706 22 6 0 0.803669 5.749001 10.938440 23 6 0 2.011751 5.248285 10.421375 24 6 0 2.271012 5.337894 9.043281 25 6 0 1.332031 5.916184 8.198821 26 6 0 0.077486 9.648015 2.710652 27 6 0 1.191200 9.286336 1.944140 28 6 0 1.294302 9.711487 0.625679 29 6 0 0.324727 10.495520 0.014139 30 6 0 -0.790909 10.864052 0.765222 31 6 0 -0.891295 10.438748 2.082671 32 1 0 4.018496 11.940560 6.058538 33 1 0 0.781191 12.691867 3.541482 34 1 0 0.934209 7.988401 5.322326 35 1 0 -2.205547 8.970490 4.143041 36 1 0 -2.741426 7.062235 8.975285 37 1 0 -1.042231 6.728530 10.504574 38 1 0 0.605094 5.688976 12.002694 39 1 0 3.201953 4.952539 8.642280 40 1 0 1.530851 5.976962 7.135643 41 1 0 1.969213 8.675753 2.382265 42 1 0 0.441398 10.806797 -1.017383 43 1 0 -1.581305 11.474337 0.343453 44 1 0 -0.934239 11.091334 4.834800 45 1 0 -0.228843 10.124837 6.140471 46 1 0 -0.489524 6.482495 3.622958 47 1 0 -2.264074 6.505782 3.640374 48 1 0 -1.380961 7.411285 2.401850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942650 0.000000 3 F 8.761849 5.442060 0.000000 4 O 4.678660 4.262018 4.817067 0.000000 5 N 5.487712 3.892943 5.646921 2.880862 0.000000 6 N 5.995436 5.204930 6.224990 3.109985 1.361802 7 N 7.679383 5.343189 5.754745 4.568601 2.200731 8 N 2.569172 5.293248 7.457228 2.796357 4.430393 9 N 9.381765 12.746803 13.230562 9.061914 10.248817 10 C 7.274222 5.863492 6.233559 4.114091 2.094068 11 C 6.635520 4.033411 5.351667 3.877049 1.351027 12 C 4.118851 3.023320 5.862056 2.437161 1.454166 13 C 4.066629 2.892357 4.903059 1.413547 2.521029 14 C 2.865367 3.021939 5.905212 2.454019 3.875722 15 C 3.734503 3.827822 5.623443 2.983616 5.097056 16 C 1.753030 4.250245 7.198753 2.957194 4.302643 17 C 1.726844 6.371238 9.579996 5.019423 5.975880 18 C 2.557528 6.386940 8.835170 4.116193 5.400913 19 C 8.220480 11.628894 12.328374 8.027183 9.248275 20 C 4.001773 7.674725 9.538426 4.793554 6.118024 21 C 4.720029 8.774441 10.903820 6.124848 7.125689 22 C 6.097520 10.002321 11.704635 7.012185 8.038135 23 C 6.793325 10.268266 11.285274 6.812522 8.078550 24 C 6.323119 9.351197 9.971980 5.645269 7.204201 25 C 5.005339 8.028029 9.029148 4.505691 6.176330 26 C 5.300007 2.383923 3.638651 2.370894 3.040234 27 C 6.463077 3.636490 2.356453 2.664553 3.695984 28 C 7.630898 4.089434 1.352628 4.052785 4.712516 29 C 7.875952 3.629325 2.360766 4.969308 5.181504 30 C 6.957692 2.352652 3.621116 4.818278 4.734093 31 C 5.638092 1.364186 4.078130 3.701602 3.698298 32 H 8.066953 6.937745 6.868982 4.834199 3.136515 33 H 6.809650 3.431710 5.190243 4.374730 2.140294 34 H 4.149716 4.801215 5.762574 0.978217 3.268649 35 H 2.855162 2.305843 6.252872 3.369458 4.136350 36 H 2.458223 7.280707 10.658859 6.082454 6.897735 37 H 4.442456 8.789369 11.435656 6.631014 7.382020 38 H 6.791880 10.866133 12.755473 8.035288 8.890701 39 H 7.147778 9.786382 9.806734 5.824704 7.522496 40 H 4.951384 7.405346 8.015267 3.649787 5.667746 41 H 6.607405 4.526768 2.592160 2.268894 3.818423 42 H 8.907819 4.516855 2.602680 6.013024 6.149868 43 H 7.393365 2.561341 4.521139 5.786299 5.457755 44 H 4.168278 2.323400 6.187639 3.374277 2.075928 45 H 3.533934 3.855359 6.798574 2.731900 2.049311 46 H 4.234767 4.669665 5.496960 2.652274 5.232133 47 H 3.474816 4.408770 6.599971 3.964994 5.997587 48 H 4.625762 3.487385 4.910040 3.386372 5.301922 6 7 8 9 10 6 N 0.000000 7 N 2.270537 0.000000 8 N 4.505952 6.508396 0.000000 9 N 9.268508 11.388382 7.655775 0.000000 10 C 1.324995 1.363684 5.811233 10.070636 0.000000 11 C 2.214089 1.325494 5.731771 11.440350 2.095269 12 C 2.451578 3.620240 3.403943 10.096850 3.491730 13 C 3.320508 4.461593 2.999123 10.060989 4.327754 14 C 4.644600 5.947229 2.488124 10.084134 5.773200 15 C 5.784354 7.006172 3.189125 10.401736 6.844903 16 C 4.760545 6.484323 1.305948 8.919394 6.038636 17 C 6.101724 8.100649 2.313753 7.779800 7.418228 18 C 5.318064 7.445675 1.386355 6.880732 6.631042 19 C 8.335646 10.509658 6.508871 1.164202 9.220682 20 C 5.712228 7.958796 2.472681 5.407058 6.947968 21 C 6.641760 8.895233 3.747659 4.842520 7.830950 22 C 7.367009 9.626171 4.895113 3.517797 8.453650 23 C 7.280874 9.513992 5.109067 2.596232 8.281491 24 C 6.439921 8.641266 4.265854 3.518936 7.446676 25 C 5.603684 7.826647 2.881608 4.844420 6.739831 26 C 4.044737 4.427092 4.461426 11.404359 4.691637 27 C 4.422085 4.565558 5.224406 11.580739 4.830025 28 C 5.507686 5.144407 6.574585 12.900004 5.677051 29 C 6.200220 5.583025 7.249565 13.990448 6.342242 30 C 5.938211 5.465878 6.725911 13.855699 6.237076 31 C 4.928677 4.905049 5.397303 12.629120 5.459425 32 H 2.103767 2.155190 6.435726 9.792972 1.081560 33 H 3.243254 2.150706 6.222565 12.378858 3.154248 34 H 3.275583 5.095174 1.951409 8.203516 4.437048 35 H 5.117084 6.165446 3.328862 10.978144 6.178103 36 H 6.971919 8.985112 3.357061 7.734821 8.270610 37 H 7.017836 9.215922 4.088875 5.644735 8.226197 38 H 8.203588 10.439386 5.852939 3.500309 9.257413 39 H 6.685088 8.786260 4.903420 3.502700 7.577613 40 H 5.175189 7.303845 2.534107 5.656398 6.292544 41 H 4.217886 4.647954 4.974329 10.780503 4.645970 42 H 7.146723 6.309081 8.322031 14.993137 7.166610 43 H 6.732028 6.121130 7.482982 14.764976 6.998072 44 H 3.279361 3.965170 4.103146 11.019740 4.132877 45 H 2.541509 4.197301 2.791406 9.264513 3.766974 46 H 5.691747 7.054529 3.014714 9.682259 6.742595 47 H 6.682461 7.988316 3.477816 10.572881 7.802427 48 H 6.126945 7.019388 4.198211 11.368819 7.047229 11 12 13 14 15 11 C 0.000000 12 C 2.538239 0.000000 13 C 3.430183 1.562952 0.000000 14 C 4.839095 2.559763 1.576515 0.000000 15 C 5.957272 3.943489 2.581994 1.543026 0.000000 16 C 5.496174 2.990840 2.542328 1.510893 2.493471 17 C 7.263007 4.824347 4.852461 3.934810 4.694420 18 C 6.739465 4.423660 4.306712 3.689362 4.369300 19 C 10.476040 9.018992 8.976502 8.951789 9.299234 20 C 7.465365 5.406638 5.321277 4.954069 5.502967 21 C 8.462661 6.462282 6.575893 6.172928 6.795637 22 C 9.348883 7.542767 7.643772 7.372990 7.914276 23 C 9.353150 7.728076 7.675073 7.572457 7.967415 24 C 8.460166 6.871260 6.633999 6.621797 6.903720 25 C 7.476155 5.669192 5.375673 5.256938 5.591317 26 C 3.364871 2.533675 1.531965 2.554482 3.018012 27 C 3.813709 3.608385 2.547029 3.642068 3.685903 28 C 4.477164 4.750805 3.823117 4.789866 4.676549 29 C 4.766320 5.111540 4.369261 5.147273 5.116055 30 C 4.408992 4.417570 3.863472 4.443508 4.655570 31 C 3.707936 3.128090 2.571907 3.144995 3.634881 32 H 3.139230 4.478970 5.250880 6.677313 7.695428 33 H 1.080522 2.873153 3.642903 4.917854 5.987241 34 H 4.450308 2.676335 1.936014 2.492988 3.097393 35 H 4.937377 2.750535 2.174985 1.092515 2.158086 36 H 8.176069 5.781103 5.910667 4.970456 5.692771 37 H 8.704479 6.622571 6.872013 6.341447 7.071882 38 H 10.187217 8.407479 8.607348 8.304028 8.890975 39 H 8.707258 7.319925 6.968668 7.094381 7.245203 40 H 6.922739 5.172846 4.653334 4.632044 4.823831 41 H 4.113509 3.852477 2.742405 3.884873 3.841602 42 H 5.597118 6.159437 5.452745 6.197227 6.078134 43 H 5.039133 5.094871 4.710431 5.115933 5.365345 44 H 2.723181 1.090464 2.194192 2.821416 4.242175 45 H 3.305946 1.090150 2.184305 2.747376 4.202071 46 H 6.154452 4.253613 2.807496 2.178769 1.092151 47 H 6.900747 4.733030 3.531519 2.177767 1.093041 48 H 5.943433 4.266296 2.849034 2.183076 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.446311 0.000000 18 C 2.240334 1.373191 0.000000 19 C 7.764679 6.629289 5.716534 0.000000 20 C 3.609935 2.541685 1.473753 4.242857 0.000000 21 C 4.741269 3.035369 2.509810 3.726921 1.406757 22 C 5.999592 4.416414 3.784396 2.458885 2.431306 23 C 6.349215 5.222242 4.284512 1.432030 2.810827 24 C 5.560996 4.957955 3.775737 2.459182 2.431392 25 C 4.174401 3.775516 2.495590 3.728144 1.406035 26 C 3.890064 6.287039 5.798214 10.348237 6.808410 27 C 4.901703 7.282292 6.600918 10.589672 7.420953 28 C 6.156480 8.574804 7.954340 11.929272 8.802537 29 C 6.608736 9.035143 8.601800 12.980016 9.601033 30 C 5.900929 8.260982 8.009555 12.794371 9.144331 31 C 4.557767 6.898150 6.654462 11.547440 7.812123 32 H 6.827130 8.026869 7.150880 9.035964 7.260684 33 H 5.771873 7.665049 7.278667 11.384151 8.152409 34 H 2.456967 4.222748 3.207484 7.141202 3.816537 35 H 2.123141 4.279713 4.347407 9.832157 5.720096 36 H 3.504572 1.079784 2.215681 6.624077 2.944688 37 H 4.849428 2.745810 2.735266 4.590988 2.165668 38 H 6.886848 5.077392 4.656853 2.681029 3.413620 39 H 6.200343 5.896720 4.644283 2.681887 3.413730 40 H 3.795526 4.048424 2.697052 4.600232 2.155129 41 H 4.923359 7.185561 6.328971 9.832648 6.962929 42 H 7.672045 10.100657 9.677385 13.998314 10.670881 43 H 6.543195 8.817971 8.707710 13.685401 9.917469 44 H 3.392315 5.163281 5.033546 9.925076 6.158465 45 H 2.578599 3.966269 3.576290 8.173480 4.521031 46 H 2.783244 4.825339 4.218428 8.617046 5.116913 47 H 2.696704 4.494936 4.407353 9.461384 5.596192 48 H 3.447954 5.727080 5.426697 10.282080 6.553249 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.418001 1.406248 0.000000 24 C 2.794773 2.431817 1.405130 0.000000 25 C 2.419646 2.795108 2.418233 1.388962 0.000000 26 C 8.090482 9.133792 9.085937 7.968117 6.754291 27 C 8.761939 9.672660 9.425638 8.194753 7.106250 28 C 10.146777 11.058710 10.788446 9.536157 8.471023 29 C 10.909098 11.920537 11.776675 10.578967 9.432603 30 C 10.387045 11.497860 11.516641 10.413454 9.178598 31 C 9.029612 10.163232 10.242195 9.190701 7.924902 32 H 8.055686 8.513751 8.236985 7.453696 6.934768 33 H 9.173297 10.144895 10.210490 9.304315 8.240395 34 H 5.154646 6.047536 5.888092 4.760014 3.567432 35 H 6.828216 8.100051 8.429584 7.566220 6.188102 36 H 2.935056 4.259843 5.289072 5.301180 4.302254 37 H 1.084469 2.134260 3.394828 3.879024 3.407862 38 H 2.148733 1.084283 2.161819 3.414186 3.879369 39 H 3.879182 3.414450 2.160839 1.084413 2.149854 40 H 3.401475 3.878405 3.399745 2.143672 1.083315 41 H 8.321293 9.117703 8.739372 7.456642 6.469432 42 H 11.985854 12.986695 12.814376 11.596264 10.471378 43 H 11.113789 12.276862 12.378945 11.321806 10.054223 44 H 7.135558 8.295497 8.604062 7.815818 6.575317 45 H 5.476522 6.575297 6.864922 6.131101 4.938207 46 H 6.474830 7.465028 7.348342 6.189554 4.957550 47 H 6.793143 7.952707 8.114552 7.149991 5.836013 48 H 7.860736 8.967116 8.972282 7.857765 6.572711 26 27 28 29 30 26 C 0.000000 27 C 1.399540 0.000000 28 C 2.414908 1.389145 0.000000 29 C 2.837354 2.436762 1.388800 0.000000 30 C 2.453070 2.794242 2.386625 1.394483 0.000000 31 C 1.399341 2.384120 2.725540 2.400157 1.388031 32 H 5.656471 5.653917 6.473481 7.229580 7.232457 33 H 3.232725 3.783814 4.200935 4.180245 3.676959 34 H 3.210784 3.628060 5.015694 5.902031 5.657967 35 H 2.779032 4.058672 5.016957 5.076991 4.122674 36 H 7.340174 8.357582 9.644769 10.074268 9.255456 37 H 8.397760 9.209321 10.580641 11.229782 10.583981 38 H 10.114070 10.698552 12.086855 12.919246 12.450341 39 H 8.184987 8.227393 9.515914 10.651192 10.627181 40 H 5.930383 6.165956 7.508813 8.519855 8.358019 41 H 2.152153 1.081697 2.147986 3.409385 3.875790 42 H 3.920899 3.412422 2.151000 1.083763 2.167842 43 H 3.419162 3.877671 3.384731 2.167830 1.084003 44 H 2.760210 4.016394 4.958535 5.017844 4.078439 45 H 3.476328 4.508747 5.736180 6.162450 5.454875 46 H 3.342801 3.674886 4.753115 5.458108 5.239802 47 H 4.027520 4.748432 5.659237 5.980759 5.425056 48 H 2.688008 3.215794 3.950031 4.257116 3.866305 31 32 33 34 35 31 C 0.000000 32 H 6.493767 0.000000 33 H 3.162576 4.168954 0.000000 34 H 4.453317 5.066991 5.031641 0.000000 35 H 2.850994 7.157454 4.809482 3.494750 0.000000 36 H 7.895060 8.831875 8.580665 5.264236 5.222948 37 H 9.204181 8.517244 9.347240 5.687642 6.844617 38 H 11.099837 9.277209 10.984698 7.072693 8.968957 39 H 9.480593 7.494992 9.579950 5.037977 8.101120 40 H 7.162880 6.550804 7.653100 2.773083 5.646021 41 H 3.373487 5.326679 4.345613 3.191809 4.540465 42 H 3.394387 8.009351 4.944917 6.955439 6.083446 43 H 2.138560 8.014819 4.158264 6.577898 4.593016 44 H 2.828768 5.171876 2.679007 3.654719 2.567631 45 H 4.123485 4.619897 3.790060 2.566400 3.038026 46 H 4.264486 7.486305 6.338585 2.680041 3.066813 47 H 4.447380 8.651879 6.895728 3.905910 2.516126 48 H 3.083372 7.939763 5.818781 3.771241 2.478469 36 37 38 39 40 36 H 0.000000 37 H 2.310269 0.000000 38 H 4.717016 2.457381 0.000000 39 H 6.315494 4.963404 4.310267 0.000000 40 H 4.776448 4.305264 4.962675 2.472242 0.000000 41 H 8.262050 8.878759 10.165348 7.387135 5.483634 42 H 11.135777 12.312144 13.990757 11.627643 9.538661 43 H 9.763251 11.227718 13.198055 11.588095 9.275802 44 H 6.053361 7.154862 9.106795 8.324049 6.125957 45 H 4.871219 5.589444 7.398511 6.691941 4.614299 46 H 5.835630 6.908159 8.488100 6.415712 4.083679 47 H 5.385052 6.975654 8.878496 7.570276 5.186329 48 H 6.721812 8.138490 9.954244 8.123515 5.739750 41 42 43 44 45 41 H 0.000000 42 H 4.293387 0.000000 43 H 4.959335 2.527609 0.000000 44 H 4.503331 6.018420 4.553854 0.000000 45 H 4.588617 7.221438 6.103747 1.771010 0.000000 46 H 3.520665 6.410847 6.071707 4.786202 4.435367 47 H 4.920602 6.892968 6.001867 4.921626 4.846670 48 H 3.580912 5.151859 4.559115 4.434136 4.761095 46 47 48 46 H 0.000000 47 H 1.774788 0.000000 48 H 1.774378 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269990 0.0712500 0.0648030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1279590182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000301 0.000031 0.000008 Rot= 1.000000 0.000000 -0.000004 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1339 714. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3123 764. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001142 0.000001964 0.000001085 2 9 0.000000920 0.000001357 0.000000141 3 9 -0.000001203 -0.000000298 -0.000000673 4 8 -0.000002210 -0.000001043 0.000001597 5 7 0.000000992 0.000002770 -0.000003726 6 7 0.000002477 -0.000000232 0.000001435 7 7 0.000001957 0.000000684 -0.000003633 8 7 0.000000008 -0.000000446 0.000002404 9 7 -0.000000176 -0.000003129 -0.000001707 10 6 -0.000000972 -0.000006717 0.000002275 11 6 0.000004970 0.000000702 0.000002472 12 6 0.000000020 -0.000003870 0.000002313 13 6 0.000002134 0.000003433 -0.000002829 14 6 -0.000004677 -0.000002986 0.000001547 15 6 0.000000929 0.000003537 0.000001445 16 6 0.000000176 0.000001606 -0.000000678 17 6 -0.000001274 0.000001723 -0.000000350 18 6 0.000002014 0.000000593 -0.000002418 19 6 0.000000525 -0.000002605 -0.000000891 20 6 -0.000000091 -0.000000651 0.000000660 21 6 -0.000000120 0.000000306 -0.000002546 22 6 0.000002650 -0.000002301 -0.000000161 23 6 -0.000001997 -0.000001110 -0.000000828 24 6 0.000000167 -0.000002136 -0.000000900 25 6 -0.000001847 -0.000000597 -0.000000021 26 6 -0.000002260 0.000000692 0.000001655 27 6 -0.000000449 0.000000711 -0.000001374 28 6 0.000000020 -0.000000822 0.000001366 29 6 -0.000001767 0.000001145 0.000000311 30 6 0.000000587 0.000001341 -0.000000389 31 6 -0.000000163 0.000001105 0.000003999 32 1 0.000002456 -0.000001622 -0.000001293 33 1 0.000000472 -0.000000381 0.000000475 34 1 0.000000947 -0.000000262 -0.000001797 35 1 -0.000000382 0.000002217 0.000000743 36 1 0.000000116 0.000001483 0.000001022 37 1 0.000000359 0.000000075 0.000000248 38 1 0.000000713 -0.000001257 -0.000000570 39 1 -0.000001225 -0.000002136 -0.000001195 40 1 -0.000001429 -0.000000534 -0.000001368 41 1 -0.000000619 -0.000000940 -0.000000857 42 1 -0.000000968 0.000001049 -0.000000022 43 1 -0.000000066 0.000001990 0.000000801 44 1 0.000001733 0.000001379 0.000000169 45 1 0.000002120 0.000000832 0.000001142 46 1 -0.000002068 0.000000273 -0.000000345 47 1 -0.000002639 0.000001119 0.000000700 48 1 -0.000002001 0.000001994 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003326 RMS 0.000000721 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.04D-09 DEPred=-8.41D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.04D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00104 0.00219 0.00231 0.00361 0.00422 Eigenvalues --- 0.00802 0.00913 0.01272 0.01535 0.01572 Eigenvalues --- 0.01738 0.01815 0.01930 0.02001 0.02021 Eigenvalues --- 0.02083 0.02091 0.02115 0.02129 0.02129 Eigenvalues --- 0.02133 0.02161 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02238 0.02287 Eigenvalues --- 0.02399 0.02436 0.02597 0.03152 0.04357 Eigenvalues --- 0.04546 0.04802 0.05118 0.05490 0.05516 Eigenvalues --- 0.05589 0.05969 0.06569 0.06713 0.07018 Eigenvalues --- 0.07355 0.08321 0.08547 0.09765 0.12794 Eigenvalues --- 0.15645 0.15788 0.15932 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16034 0.16166 0.16338 0.17223 0.18176 Eigenvalues --- 0.19041 0.19294 0.21127 0.22037 0.22179 Eigenvalues --- 0.22300 0.22883 0.23016 0.23419 0.23696 Eigenvalues --- 0.23969 0.24363 0.24727 0.24848 0.24992 Eigenvalues --- 0.25016 0.25197 0.25313 0.25783 0.26662 Eigenvalues --- 0.26892 0.28281 0.28754 0.29321 0.30274 Eigenvalues --- 0.31624 0.32121 0.33995 0.34430 0.34485 Eigenvalues --- 0.34646 0.34835 0.34966 0.35236 0.35360 Eigenvalues --- 0.35388 0.35416 0.35467 0.35481 0.35541 Eigenvalues --- 0.35711 0.35893 0.35964 0.36485 0.37017 Eigenvalues --- 0.37461 0.38600 0.40865 0.41365 0.41879 Eigenvalues --- 0.42435 0.43354 0.44795 0.45199 0.45832 Eigenvalues --- 0.46054 0.46234 0.46587 0.47042 0.47339 Eigenvalues --- 0.47433 0.48608 0.49478 0.50531 0.50925 Eigenvalues --- 0.51536 0.52437 0.53259 0.54326 0.59682 Eigenvalues --- 0.63046 0.63716 1.25994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.40807620D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.20869 0.04379 -0.48482 0.10480 0.12754 Iteration 1 RMS(Cart)= 0.00006237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31275 0.00000 0.00000 0.00000 -0.00001 3.31274 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26326 R3 2.57794 0.00000 0.00000 0.00000 0.00000 2.57794 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55609 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50388 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57699 0.00000 0.00000 0.00000 0.00001 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46788 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97918 0.00000 0.00000 0.00000 0.00001 2.97919 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91590 0.00000 0.00000 0.00000 -0.00001 2.91589 R24 2.85517 0.00000 0.00000 0.00000 -0.00001 2.85517 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06386 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70614 0.00000 0.00000 0.00000 0.00000 2.70614 R33 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86167 0.00000 0.00001 0.00000 0.00001 1.86168 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11223 0.00000 -0.00001 -0.00001 -0.00002 2.11221 A5 2.26135 0.00000 0.00001 0.00001 0.00002 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78645 0.00000 0.00000 0.00000 0.00000 1.78645 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12176 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15034 0.00000 0.00000 0.00000 -0.00001 2.15033 A12 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A13 2.14590 0.00000 0.00000 0.00000 -0.00001 2.14589 A14 2.20664 0.00000 0.00000 0.00000 0.00001 2.20665 A15 1.97750 0.00000 -0.00001 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00001 -0.00001 0.00000 1.89350 A17 1.85752 0.00000 -0.00001 0.00000 -0.00001 1.85751 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91189 0.00000 0.00000 0.00001 0.00001 1.91190 A20 1.89569 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 -0.00001 0.00001 0.00000 1.91687 A22 1.92328 0.00000 0.00000 -0.00001 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94986 0.00000 0.00000 -0.00001 0.00000 1.94986 A28 1.93462 0.00000 0.00000 0.00000 -0.00001 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91051 0.00000 0.00000 0.00001 0.00001 1.91052 A31 1.89775 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.92636 0.00000 0.00000 0.00001 0.00001 1.92637 A34 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A35 1.93214 0.00000 0.00000 0.00000 -0.00001 1.93214 A36 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16290 0.00000 0.00000 0.00000 0.00000 2.16290 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 -0.00001 2.10380 A44 2.24775 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98887 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A63 2.11001 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08340 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09879 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11462 0.00000 0.00001 0.00001 0.00001 3.11463 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11410 0.00000 0.00000 -0.00001 -0.00001 -3.11411 D5 1.26695 0.00000 0.00003 0.00001 0.00004 1.26698 D6 -0.83432 0.00000 0.00003 0.00001 0.00004 -0.83429 D7 -2.93362 0.00000 0.00002 0.00001 0.00004 -2.93358 D8 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D9 3.12421 0.00000 -0.00001 -0.00001 -0.00003 3.12419 D10 -0.00112 0.00000 0.00000 0.00003 0.00003 -0.00109 D11 -3.13246 0.00000 0.00000 0.00001 0.00001 -3.13245 D12 -3.12299 0.00000 0.00002 0.00002 0.00003 -3.12296 D13 0.02885 0.00000 0.00002 0.00000 0.00002 0.02887 D14 -1.54295 0.00000 -0.00005 -0.00001 -0.00007 -1.54301 D15 2.59624 0.00000 -0.00006 -0.00001 -0.00007 2.59618 D16 0.55923 0.00000 -0.00006 -0.00001 -0.00007 0.55917 D17 1.57694 0.00000 -0.00007 0.00000 -0.00007 1.57687 D18 -0.56705 0.00000 -0.00008 0.00001 -0.00007 -0.56713 D19 -2.60406 0.00000 -0.00008 0.00001 -0.00007 -2.60414 D20 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D21 3.13442 0.00000 0.00000 0.00001 0.00001 3.13443 D22 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00115 D23 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D24 0.00132 0.00000 0.00000 -0.00002 -0.00002 0.00130 D25 3.13222 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00771 0.00000 0.00000 0.00000 0.00001 -0.00770 D27 -3.12098 0.00000 -0.00001 0.00000 -0.00001 -3.12099 D28 0.01272 0.00000 0.00000 0.00000 -0.00001 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 -0.00001 0.93652 D31 3.04785 0.00000 0.00000 -0.00001 -0.00001 3.04784 D32 -1.11633 0.00000 0.00001 -0.00001 -0.00001 -1.11634 D33 3.06296 0.00000 0.00000 -0.00001 -0.00001 3.06296 D34 -1.10890 0.00000 0.00001 -0.00002 -0.00001 -1.10891 D35 1.01010 0.00000 0.00001 -0.00002 -0.00001 1.01010 D36 -1.13452 0.00000 0.00001 -0.00001 0.00000 -1.13451 D37 0.97680 0.00000 0.00001 -0.00001 0.00000 0.97680 D38 3.09581 0.00000 0.00002 -0.00001 0.00001 3.09582 D39 -1.06017 0.00000 -0.00001 0.00000 0.00000 -1.06017 D40 1.07569 0.00000 0.00000 0.00001 0.00000 1.07570 D41 3.13930 0.00000 -0.00001 0.00001 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03171 0.00000 0.00000 0.00001 0.00001 -1.03171 D44 1.03189 0.00000 0.00000 0.00000 0.00000 1.03189 D45 1.00318 0.00000 -0.00001 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00001 0.00000 3.13905 D47 -1.08053 0.00000 -0.00001 0.00000 0.00000 -1.08054 D48 -0.00941 0.00000 0.00000 -0.00001 -0.00001 -0.00941 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07244 0.00000 -0.00001 0.00000 -0.00001 2.07243 D51 -1.05662 0.00000 -0.00001 0.00001 0.00000 -1.05662 D52 -2.10512 0.00000 0.00000 0.00000 -0.00001 -2.10512 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01027 0.00000 0.00000 -0.00001 -0.00001 1.01027 D55 3.10461 0.00000 0.00000 0.00000 0.00000 3.10461 D56 -1.08964 0.00000 0.00000 -0.00001 -0.00001 -1.08965 D57 -1.13934 0.00000 0.00000 0.00000 0.00000 -1.13934 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04393 0.00000 0.00000 0.00000 -0.00001 3.04393 D60 3.08408 0.00000 0.00000 -0.00001 -0.00001 3.08407 D61 -1.10477 0.00000 0.00000 -0.00001 -0.00001 -1.10478 D62 0.98416 0.00000 0.00000 -0.00001 -0.00001 0.98415 D63 2.35935 0.00000 -0.00004 -0.00006 -0.00009 2.35925 D64 -0.81310 0.00000 -0.00003 -0.00005 -0.00007 -0.81317 D65 -1.76523 0.00000 -0.00003 -0.00006 -0.00009 -1.76533 D66 1.34551 0.00000 -0.00002 -0.00005 -0.00007 1.34543 D67 0.30030 0.00000 -0.00003 -0.00005 -0.00009 0.30021 D68 -2.87215 0.00000 -0.00002 -0.00004 -0.00007 -2.87221 D69 -0.01175 0.00000 0.00000 0.00000 0.00000 -0.01175 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D71 3.10620 0.00000 0.00000 0.00001 0.00002 3.10622 D72 -0.02200 0.00000 0.00000 0.00001 0.00001 -0.02199 D73 2.88430 0.00000 0.00002 0.00008 0.00011 2.88441 D74 -0.25933 0.00000 0.00003 0.00008 0.00011 -0.25922 D75 -0.27136 0.00000 0.00003 0.00009 0.00011 -0.27125 D76 2.86819 0.00000 0.00003 0.00009 0.00011 2.86830 D77 3.13019 0.00000 0.00000 0.00001 0.00001 3.13020 D78 -0.02903 0.00000 0.00001 0.00001 0.00002 -0.02902 D79 -0.00939 0.00000 0.00000 0.00001 0.00001 -0.00938 D80 3.11457 0.00000 0.00000 0.00001 0.00002 3.11459 D81 -3.13320 0.00000 0.00000 0.00000 -0.00001 -3.13320 D82 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00011 D83 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13949 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11823 0.00000 0.00000 -0.00001 -0.00001 -3.11824 D88 0.01443 0.00000 0.00000 -0.00001 -0.00001 0.01443 D89 3.13910 0.00000 0.00000 0.00000 -0.00001 3.13909 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00640 0.00000 0.00000 0.00000 -0.00001 0.00640 D92 -3.13213 0.00000 0.00000 0.00000 -0.00001 -3.13213 D93 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D94 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12984 0.00000 0.00000 0.00000 0.00001 -3.12983 D102 0.01174 0.00000 0.00001 0.00001 0.00001 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00922 0.00000 -0.00001 -0.00001 -0.00001 -0.00924 D106 3.13033 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 -0.00001 0.00000 0.00000 -3.13873 D108 0.00082 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00071 D111 -0.00052 0.00000 0.00000 0.00000 -0.00001 -0.00053 D112 3.14090 0.00000 -0.00001 0.00000 -0.00001 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13879 0.00000 0.00000 0.00000 0.00001 3.13880 D122 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D123 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.732052D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977929 7.977652 6.706159 2 9 0 -1.995690 10.822515 2.785538 3 9 0 2.383699 9.345032 -0.087445 4 8 0 1.104314 8.428023 4.465173 5 7 0 1.121664 11.242634 5.079169 6 7 0 2.158466 10.967660 5.918177 7 7 0 2.671915 12.718016 4.566150 8 7 0 -0.489942 7.369559 6.504209 9 7 0 3.757791 4.168165 12.010455 10 6 0 3.056242 11.877330 5.568738 11 6 0 1.450839 12.285330 4.285631 12 6 0 -0.096512 10.449026 5.108067 13 6 0 -0.042846 9.199610 4.170569 14 6 0 -1.346506 8.337786 4.378275 15 6 0 -1.369986 7.105168 3.450364 16 6 0 -1.470676 7.888492 5.815462 17 6 0 -2.190718 7.268268 8.069631 18 6 0 -0.869941 7.017181 7.790058 19 6 0 2.975163 4.652727 11.297671 20 6 0 0.118683 6.416528 8.703178 21 6 0 -0.125669 6.327821 10.085708 22 6 0 0.803651 5.748901 10.938430 23 6 0 2.011746 5.248225 10.421360 24 6 0 2.271024 5.337897 9.043273 25 6 0 1.332047 5.916215 8.198827 26 6 0 0.077477 9.648013 2.710649 27 6 0 1.191207 9.286345 1.944152 28 6 0 1.294318 9.711485 0.625688 29 6 0 0.324733 10.495494 0.014130 30 6 0 -0.790915 10.864015 0.765199 31 6 0 -0.891308 10.438725 2.082653 32 1 0 4.018430 11.940618 6.058594 33 1 0 0.781235 12.691804 3.541362 34 1 0 0.934208 7.988416 5.322327 35 1 0 -2.205555 8.970470 4.143041 36 1 0 -2.741378 7.062434 8.975356 37 1 0 -1.042260 6.728416 10.504583 38 1 0 0.605060 5.688822 12.002677 39 1 0 3.201975 4.952571 8.642267 40 1 0 1.530878 5.977044 7.135654 41 1 0 1.969224 8.675776 2.382287 42 1 0 0.441408 10.806762 -1.017394 43 1 0 -1.581317 11.474281 0.343412 44 1 0 -0.934271 11.091351 4.834771 45 1 0 -0.228867 10.124881 6.140462 46 1 0 -0.489487 6.482499 3.622978 47 1 0 -2.264037 6.505755 3.640406 48 1 0 -1.380950 7.411269 2.401873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942602 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678629 4.262017 4.817060 0.000000 5 N 5.487611 3.892960 5.646904 2.880855 0.000000 6 N 5.995300 5.204950 6.225042 3.110018 1.361801 7 N 7.679285 5.343224 5.754654 4.568545 2.200731 8 N 2.569172 5.293270 7.457226 2.796367 4.430432 9 N 9.381773 12.746843 13.230543 9.061931 10.248902 10 C 7.274093 5.863519 6.233559 4.114073 2.094065 11 C 6.635438 4.033444 5.351577 3.877001 1.351027 12 C 4.118756 3.023328 5.862048 2.437160 1.454167 13 C 4.066585 2.892357 4.903056 1.413547 2.521028 14 C 2.865359 3.021941 5.905221 2.454020 3.875727 15 C 3.734557 3.827814 5.623454 2.983613 5.097053 16 C 1.753027 4.250244 7.198752 2.957186 4.302630 17 C 1.726842 6.371213 9.579987 5.019401 5.975812 18 C 2.557529 6.386948 8.835164 4.116190 5.400913 19 C 8.220487 11.628933 12.328359 8.027201 9.248357 20 C 4.001775 7.674748 9.538422 4.793565 6.118064 21 C 4.720030 8.774494 10.903831 6.124877 7.125774 22 C 6.097524 10.002376 11.704642 7.012214 8.038232 23 C 6.793331 10.268302 11.285263 6.812540 8.078625 24 C 6.323126 9.351210 9.971953 5.645271 7.204240 25 C 5.005345 8.028033 9.029124 4.505687 6.176348 26 C 5.299973 2.383922 3.638652 2.370891 3.040235 27 C 6.463056 3.636490 2.356453 2.664548 3.695975 28 C 7.630885 4.089436 1.352627 4.052779 4.712506 29 C 7.875935 3.629325 2.360768 4.969302 5.181499 30 C 6.957667 2.352652 3.621117 4.818274 4.734094 31 C 5.638057 1.364185 4.078132 3.701599 3.698302 32 H 8.066814 6.937773 6.869004 4.834190 3.136512 33 H 6.809588 3.431738 5.190088 4.374659 2.140289 34 H 4.149689 4.801220 5.762558 0.978214 3.268669 35 H 2.855140 2.305846 6.252884 3.369459 4.136357 36 H 2.458218 7.280667 10.658848 6.082429 6.897640 37 H 4.442457 8.789444 11.435687 6.631057 7.382130 38 H 6.791881 10.866203 12.755488 8.035324 8.890819 39 H 7.147785 9.786380 9.806690 5.824694 7.522516 40 H 4.951387 7.405321 8.015224 3.649756 5.667718 41 H 6.607388 4.526770 2.592156 2.268890 3.818414 42 H 8.907806 4.516855 2.602682 6.013018 6.149863 43 H 7.393341 2.561344 4.521138 5.786296 5.457761 44 H 4.168184 2.323412 6.187631 3.374277 2.075930 45 H 3.533829 3.855370 6.798566 2.731903 2.049305 46 H 4.234836 4.669657 5.496957 2.652274 5.232130 47 H 3.474906 4.408767 6.599986 3.964990 5.997586 48 H 4.625799 3.487363 4.910064 3.386374 5.301919 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505977 6.508410 0.000000 9 N 9.268593 11.388448 7.655775 0.000000 10 C 1.324994 1.363687 5.811241 10.070705 0.000000 11 C 2.214091 1.325494 5.731800 11.440424 2.095267 12 C 2.451568 3.620246 3.403985 10.096921 3.491723 13 C 3.320528 4.461568 2.999143 10.061018 4.327748 14 C 4.644606 5.947219 2.488125 10.084134 5.773193 15 C 5.784368 7.006140 3.189099 10.401694 6.844890 16 C 4.760514 6.484299 1.305949 8.919396 6.038599 17 C 6.101611 8.100576 2.313752 7.779813 7.418120 18 C 5.318033 7.445659 1.386354 6.880737 6.631004 19 C 8.335726 10.509720 6.508871 1.164202 9.220745 20 C 5.712245 7.958815 2.472682 5.407062 6.947972 21 C 6.641814 8.895312 3.747672 4.842522 7.831003 22 C 7.367083 9.626262 4.895123 3.517798 8.453721 23 C 7.280942 9.514046 5.109067 2.596233 8.281542 24 C 6.439963 8.641267 4.265844 3.518937 7.446686 25 C 5.603698 7.826627 2.881593 4.844421 6.739815 26 C 4.044776 4.427065 4.461437 11.404377 4.691648 27 C 4.422136 4.565494 5.224410 11.580742 4.830029 28 C 5.507737 5.144340 6.574588 12.900000 5.677059 29 C 6.200265 5.582987 7.249572 13.990453 6.342261 30 C 5.938247 5.465870 6.725924 13.855718 6.237100 31 C 4.928706 4.905047 5.397318 12.629145 5.459444 32 H 2.103766 2.155189 6.435727 9.793039 1.081560 33 H 3.243253 2.150709 6.222592 12.378928 3.154248 34 H 3.275628 5.095149 1.951418 8.203535 4.437048 35 H 5.117084 6.165454 3.328868 10.978152 6.178102 36 H 6.971772 8.985012 3.357061 7.734844 8.270469 37 H 7.017902 9.216039 4.088900 5.644734 8.226274 38 H 8.203678 10.439510 5.852952 3.500310 9.257510 39 H 6.685123 8.786229 4.903403 3.502701 7.577605 40 H 5.175168 7.303767 2.534074 5.656401 6.292482 41 H 4.217945 4.647874 4.974328 10.780498 4.645969 42 H 7.146770 6.309042 8.322037 14.993139 7.166631 43 H 6.732061 6.121141 7.482999 14.765002 6.998102 44 H 3.279342 3.965195 4.103193 11.019817 4.132875 45 H 2.541465 4.197302 2.791464 9.264595 3.766946 46 H 5.691772 7.054481 3.014692 9.682214 6.742579 47 H 6.682467 7.988292 3.477778 10.572817 7.802413 48 H 6.126970 7.019356 4.198190 11.368782 7.047226 11 12 13 14 15 11 C 0.000000 12 C 2.538250 0.000000 13 C 3.430161 1.562953 0.000000 14 C 4.839093 2.559768 1.576519 0.000000 15 C 5.957248 3.943488 2.581992 1.543022 0.000000 16 C 5.496164 2.990831 2.542322 1.510890 2.493476 17 C 7.262955 4.824291 4.852435 3.934803 4.694447 18 C 6.739468 4.423667 4.306714 3.689360 4.369295 19 C 10.476111 9.019061 8.976531 8.951789 9.299195 20 C 7.465400 5.406678 5.321295 4.954069 5.502947 21 C 8.462753 6.462359 6.575933 6.172940 6.795615 22 C 9.348984 7.542851 7.643814 7.373000 7.914246 23 C 9.353215 7.728141 7.675101 7.572458 7.967380 24 C 8.460183 6.871296 6.634008 6.621787 6.903683 25 C 7.476152 5.669211 5.375675 5.256926 5.591288 26 C 3.364837 2.533675 1.531962 2.554486 3.018010 27 C 3.813639 3.608380 2.547027 3.642075 3.685908 28 C 4.477092 4.750799 3.823114 4.789876 4.676558 29 C 4.766271 5.111536 4.369258 5.147281 5.116061 30 C 4.408973 4.417569 3.863470 4.443516 4.655573 31 C 3.707927 3.128089 2.571904 3.145001 3.634882 32 H 3.139228 4.478962 5.250879 6.677306 7.695419 33 H 1.080522 2.873162 3.642860 4.917843 5.987197 34 H 4.450294 2.676358 1.936019 2.492980 3.097367 35 H 4.937392 2.750538 2.174988 1.092515 2.158084 36 H 8.175993 5.781024 5.910633 4.970447 5.692810 37 H 8.704608 6.622670 6.872071 6.341473 7.071871 38 H 10.187348 8.407579 8.607399 8.304043 8.890945 39 H 8.707245 7.319945 6.968664 7.094363 7.245161 40 H 6.922681 5.172826 4.653307 4.632017 4.823799 41 H 4.113432 3.852474 2.742404 3.884877 3.841604 42 H 5.597069 6.159432 5.452743 6.197235 6.078141 43 H 5.039132 5.094873 4.710430 5.115941 5.365348 44 H 2.723213 1.090464 2.194194 2.821426 4.242179 45 H 3.305957 1.090150 2.184310 2.747386 4.202077 46 H 6.154415 4.253617 2.807497 2.178772 1.092150 47 H 6.900733 4.733031 3.531518 2.177764 1.093041 48 H 5.943403 4.266290 2.849029 2.183068 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.446307 0.000000 18 C 2.240334 1.373193 0.000000 19 C 7.764681 6.629301 5.716539 0.000000 20 C 3.609937 2.541688 1.473754 4.242860 0.000000 21 C 4.741280 3.035364 2.509814 3.726922 1.406757 22 C 5.999601 4.416416 3.784401 2.458884 2.431308 23 C 6.349218 5.222252 4.284516 1.432030 2.810830 24 C 5.560991 4.957969 3.775739 2.459183 2.431395 25 C 4.174393 3.775528 2.495590 3.728145 1.406035 26 C 3.890059 6.287017 5.798213 10.348256 6.808421 27 C 4.901699 7.282277 6.600914 10.589676 7.420957 28 C 6.156480 8.574793 7.954338 11.929270 8.802540 29 C 6.608737 9.035130 8.601800 12.980023 9.601040 30 C 5.900930 8.260967 8.009558 12.794390 9.144344 31 C 4.557765 6.898128 6.654464 11.547465 7.812139 32 H 6.827088 8.026746 7.150830 9.036022 7.260676 33 H 5.771867 7.665016 7.278678 11.384218 8.152448 34 H 2.456956 4.222731 3.207483 7.141222 3.816551 35 H 2.123138 4.279699 4.347406 9.832165 5.720101 36 H 3.504567 1.079783 2.215684 6.624098 2.944695 37 H 4.849450 2.745794 2.735274 4.590987 2.165669 38 H 6.886861 5.077389 4.656858 2.681028 3.413621 39 H 6.200332 5.896736 4.644284 2.681888 3.413732 40 H 3.795506 4.048438 2.697047 4.600235 2.155126 41 H 4.923354 7.185547 6.328964 9.832645 6.962928 42 H 7.672046 10.100646 9.677385 13.998318 10.670887 43 H 6.543199 8.817958 8.707717 13.685426 9.917487 44 H 3.392314 5.163230 5.033559 9.925151 6.158511 45 H 2.578595 3.966206 3.576303 8.173560 4.521082 46 H 2.783260 4.825386 4.218434 8.617005 5.116899 47 H 2.696712 4.494980 4.407343 9.461323 5.596158 48 H 3.447953 5.727098 5.426691 10.282047 6.553232 21 22 23 24 25 21 C 0.000000 22 C 1.387775 0.000000 23 C 2.418002 1.406247 0.000000 24 C 2.794773 2.431815 1.405129 0.000000 25 C 2.419643 2.795106 2.418233 1.388963 0.000000 26 C 8.090515 9.133826 9.085955 7.968116 6.754284 27 C 8.761961 9.672681 9.425643 8.194741 7.106235 28 C 10.146798 11.058728 10.788446 9.536140 8.471006 29 C 10.909126 11.920563 11.776683 10.578954 9.432589 30 C 10.387083 11.497898 11.516660 10.413451 9.178591 31 C 9.029653 10.163274 10.242219 9.190703 7.924897 32 H 8.055724 8.513810 8.237028 7.453701 6.934745 33 H 9.173398 10.145000 10.210554 9.304324 8.240388 34 H 5.154678 6.047568 5.888112 4.760018 3.567428 35 H 6.828236 8.100070 8.429592 7.566216 6.188094 36 H 2.935043 4.259843 5.289090 5.301209 4.302280 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148733 1.084283 2.161818 3.414184 3.879367 39 H 3.879180 3.414448 2.160839 1.084412 2.149855 40 H 3.401471 3.878403 3.399746 2.143673 1.083315 41 H 8.321307 9.117715 8.739370 7.456624 6.469413 42 H 11.985882 12.986720 12.814382 11.596250 10.471362 43 H 11.113833 12.276907 12.378970 11.321807 10.054220 44 H 7.135642 8.295589 8.604133 7.815858 6.575340 45 H 5.476612 6.575393 6.864999 6.131149 4.938238 46 H 6.474810 7.464999 7.348305 6.189518 4.957525 47 H 6.793099 7.952653 8.114496 7.149940 5.835973 48 H 7.860719 8.967092 8.972252 7.857733 6.572687 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.414910 1.389144 0.000000 29 C 2.837353 2.436760 1.388801 0.000000 30 C 2.453069 2.794241 2.386626 1.394483 0.000000 31 C 1.399340 2.384120 2.725543 2.400159 1.388033 32 H 5.656490 5.653936 6.473507 7.229615 7.232490 33 H 3.232649 3.783690 4.200798 4.180136 3.676894 34 H 3.210780 3.628049 5.015682 5.902021 5.657962 35 H 2.779037 4.058680 5.016969 5.077002 4.122685 36 H 7.340144 8.357562 9.644754 10.074250 9.255431 37 H 8.397813 9.209362 10.580683 11.229832 10.584042 38 H 10.114114 10.698583 12.086884 12.919285 12.450393 39 H 8.184971 8.227365 9.515879 10.651162 10.627161 40 H 5.930350 6.165918 7.508773 8.519817 8.357985 41 H 2.152155 1.081697 2.147984 3.409383 3.875789 42 H 3.920899 3.412421 2.151001 1.083764 2.167841 43 H 3.419162 3.877669 3.384731 2.167827 1.084003 44 H 2.760209 4.016389 4.958530 5.017839 4.078437 45 H 3.476330 4.508744 5.736177 6.162448 5.454876 46 H 3.342794 3.674880 4.753111 5.458101 5.239795 47 H 4.027521 4.748439 5.659250 5.980770 5.425065 48 H 2.688006 3.215806 3.950048 4.257124 3.866303 31 32 33 34 35 31 C 0.000000 32 H 6.493792 0.000000 33 H 3.162530 4.168954 0.000000 34 H 4.453315 5.066993 5.031610 0.000000 35 H 2.851002 7.157451 4.809496 3.494747 0.000000 36 H 7.895028 8.831715 8.580612 5.264219 5.222928 37 H 9.204243 8.517303 9.347384 5.687688 6.844653 38 H 11.099891 9.277293 10.984837 7.072732 8.968983 39 H 9.480580 7.494983 9.579924 5.037968 8.101106 40 H 7.162849 6.550740 7.653032 2.773046 5.645995 41 H 3.373487 5.326695 4.345487 3.191795 4.540471 42 H 3.394388 8.009390 4.944807 6.955429 6.083458 43 H 2.138562 8.014858 4.158232 6.577896 4.593030 44 H 2.828767 5.171870 2.679052 3.654740 2.567643 45 H 4.123487 4.619863 3.790082 2.566431 3.038034 46 H 4.264480 7.486295 6.338523 2.680015 3.066816 47 H 4.447385 8.651865 6.895701 3.905882 2.516125 48 H 3.083365 7.939768 5.818722 3.771220 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.310218 0.000000 38 H 4.717005 2.457378 0.000000 39 H 6.315530 4.963403 4.310265 0.000000 40 H 4.776479 4.305261 4.962673 2.472244 0.000000 41 H 8.262034 8.878791 10.165369 7.387102 5.483593 42 H 11.135761 12.312194 13.990795 11.627611 9.538622 43 H 9.763227 11.227787 13.198115 11.588079 9.275771 44 H 6.053284 7.154972 9.106905 8.324071 6.125941 45 H 4.871131 5.589555 7.398622 6.691972 4.614289 46 H 5.835691 6.908148 8.488069 6.415670 4.083656 47 H 5.385114 6.975618 8.878439 7.570223 5.186297 48 H 6.721840 8.138483 9.954220 8.123478 5.739723 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503328 6.018415 4.553857 0.000000 45 H 4.588615 7.221436 6.103752 1.771013 0.000000 46 H 3.520659 6.410840 6.071700 4.786209 4.435380 47 H 4.920605 6.892981 6.001877 4.921634 4.846677 48 H 3.580925 5.151868 4.559109 4.434131 4.761096 46 47 48 46 H 0.000000 47 H 1.774788 0.000000 48 H 1.774378 1.770243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270005 0.0712496 0.0648030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1292021483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000119 0.000019 0.000001 Rot= 1.000000 0.000000 -0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3027 2554. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2957 920. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 0.000001619 0.000001183 2 9 0.000000817 0.000001657 0.000000595 3 9 -0.000001097 -0.000000415 -0.000000901 4 8 -0.000001201 -0.000000204 -0.000000229 5 7 -0.000000850 0.000002391 -0.000000287 6 7 0.000003846 -0.000001357 -0.000001345 7 7 0.000001051 0.000000439 -0.000000284 8 7 -0.000000812 -0.000000007 0.000000990 9 7 -0.000000789 -0.000002734 -0.000002198 10 6 0.000001300 -0.000004151 0.000001526 11 6 0.000004158 -0.000002262 -0.000000275 12 6 0.000000259 -0.000001729 0.000001170 13 6 0.000001458 0.000002284 -0.000001003 14 6 -0.000002072 -0.000000724 0.000001490 15 6 -0.000000804 0.000002740 0.000001034 16 6 0.000000933 0.000001094 0.000000125 17 6 -0.000000761 0.000001414 0.000000388 18 6 0.000001102 0.000000678 -0.000001208 19 6 0.000000773 -0.000002986 -0.000000823 20 6 -0.000000213 -0.000000498 0.000000413 21 6 0.000000313 -0.000000180 -0.000001509 22 6 0.000001475 -0.000001602 -0.000001033 23 6 -0.000001277 -0.000001280 -0.000000863 24 6 -0.000000893 -0.000001509 -0.000001117 25 6 -0.000000977 -0.000001075 -0.000000255 26 6 -0.000000862 0.000000813 0.000001030 27 6 -0.000000121 0.000000075 -0.000001093 28 6 -0.000001447 -0.000000220 0.000001279 29 6 -0.000000790 0.000001164 0.000000036 30 6 0.000000458 0.000001137 0.000000205 31 6 -0.000000640 0.000001115 0.000002165 32 1 0.000002546 -0.000001684 -0.000000943 33 1 0.000001245 -0.000000045 0.000000210 34 1 0.000000103 -0.000000662 -0.000000001 35 1 -0.000000463 0.000002152 0.000000694 36 1 0.000000280 0.000001243 0.000001163 37 1 0.000000342 0.000000184 0.000000358 38 1 0.000000568 -0.000001210 -0.000000322 39 1 -0.000000907 -0.000002253 -0.000001435 40 1 -0.000001071 -0.000000702 -0.000001215 41 1 -0.000000906 -0.000000524 -0.000000615 42 1 -0.000000989 0.000001001 0.000000179 43 1 -0.000000273 0.000002031 0.000000964 44 1 0.000001014 0.000001078 0.000000202 45 1 0.000001551 0.000000418 0.000000867 46 1 -0.000001737 0.000000526 -0.000000012 47 1 -0.000002299 0.000001156 0.000000605 48 1 -0.000001783 0.000001607 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004158 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001402 RMS 0.000000362 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.02D-10 DEPred=-3.73D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.63D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00086 0.00223 0.00233 0.00348 0.00421 Eigenvalues --- 0.00796 0.00906 0.01265 0.01522 0.01583 Eigenvalues --- 0.01738 0.01815 0.01928 0.01999 0.02020 Eigenvalues --- 0.02083 0.02091 0.02117 0.02129 0.02129 Eigenvalues --- 0.02133 0.02162 0.02164 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02225 0.02241 0.02305 Eigenvalues --- 0.02420 0.02438 0.03015 0.03643 0.04361 Eigenvalues --- 0.04601 0.04802 0.05124 0.05417 0.05534 Eigenvalues --- 0.05577 0.05913 0.06568 0.06729 0.07072 Eigenvalues --- 0.07374 0.08324 0.08591 0.09750 0.12452 Eigenvalues --- 0.14792 0.15756 0.15920 0.15970 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16046 0.16093 0.16319 0.17072 0.18208 Eigenvalues --- 0.19047 0.19349 0.20253 0.22000 0.22088 Eigenvalues --- 0.22186 0.22889 0.23026 0.23347 0.23691 Eigenvalues --- 0.23892 0.24149 0.24707 0.24796 0.24968 Eigenvalues --- 0.24999 0.25121 0.25336 0.25784 0.26622 Eigenvalues --- 0.27009 0.28193 0.28719 0.29343 0.29754 Eigenvalues --- 0.31785 0.32250 0.33911 0.34369 0.34492 Eigenvalues --- 0.34579 0.34802 0.34947 0.35269 0.35353 Eigenvalues --- 0.35387 0.35417 0.35475 0.35492 0.35520 Eigenvalues --- 0.35715 0.35884 0.35969 0.36151 0.37100 Eigenvalues --- 0.37699 0.38661 0.40862 0.41351 0.41877 Eigenvalues --- 0.42445 0.43330 0.44805 0.45171 0.45738 Eigenvalues --- 0.45999 0.46164 0.46343 0.46946 0.47197 Eigenvalues --- 0.47439 0.48415 0.48902 0.49882 0.51035 Eigenvalues --- 0.51613 0.51895 0.53264 0.54284 0.58834 Eigenvalues --- 0.63299 0.63898 1.26456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.44101271D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.90510 0.38273 -0.36814 -0.05425 0.13456 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26326 R3 2.57794 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55609 0.00000 0.00000 0.00000 0.00000 2.55609 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57343 0.00000 0.00000 0.00000 0.00000 2.57343 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97919 0.00000 0.00000 0.00000 0.00001 2.97919 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91589 0.00000 0.00000 0.00000 0.00000 2.91589 R24 2.85517 0.00000 0.00000 0.00000 0.00000 2.85517 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70614 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65839 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62251 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86168 0.00000 0.00001 0.00000 0.00001 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 -0.00001 2.11220 A5 2.26137 0.00000 0.00001 0.00000 0.00001 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78645 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85751 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00001 0.00001 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94986 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 -0.00001 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00001 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A35 1.93214 0.00000 0.00000 0.00000 0.00000 1.93213 A36 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16290 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09842 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08974 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09416 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11463 0.00000 -0.00001 0.00002 0.00001 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11411 0.00000 0.00000 -0.00001 -0.00001 -3.11412 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26699 D6 -0.83429 0.00000 0.00000 0.00000 0.00001 -0.83428 D7 -2.93358 0.00000 0.00000 0.00001 0.00000 -2.93358 D8 0.00034 0.00000 0.00001 0.00002 0.00002 0.00036 D9 3.12419 0.00000 0.00000 0.00001 0.00001 3.12419 D10 -0.00109 0.00000 -0.00001 -0.00002 -0.00003 -0.00112 D11 -3.13245 0.00000 0.00000 -0.00001 -0.00001 -3.13245 D12 -3.12296 0.00000 0.00000 -0.00001 -0.00001 -3.12297 D13 0.02887 0.00000 0.00001 0.00000 0.00001 0.02888 D14 -1.54301 0.00000 -0.00001 0.00001 0.00000 -1.54301 D15 2.59618 0.00000 -0.00001 0.00002 0.00001 2.59618 D16 0.55917 0.00000 -0.00001 0.00002 0.00001 0.55917 D17 1.57687 0.00000 -0.00002 0.00000 -0.00002 1.57685 D18 -0.56713 0.00000 -0.00002 0.00001 -0.00001 -0.56714 D19 -2.60414 0.00000 -0.00002 0.00001 -0.00002 -2.60415 D20 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D21 3.13443 0.00000 0.00000 -0.00001 -0.00001 3.13442 D22 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D23 -3.13492 0.00000 0.00000 0.00000 -0.00001 -3.13493 D24 0.00130 0.00000 0.00001 0.00001 0.00002 0.00132 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00001 -0.00001 -0.00001 -3.12100 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93652 0.00000 -0.00001 0.00003 0.00001 0.93653 D31 3.04784 0.00000 -0.00001 0.00002 0.00001 3.04784 D32 -1.11634 0.00000 -0.00001 0.00002 0.00001 -1.11632 D33 3.06296 0.00000 -0.00001 0.00002 0.00001 3.06296 D34 -1.10891 0.00000 -0.00001 0.00001 0.00000 -1.10891 D35 1.01010 0.00000 -0.00001 0.00001 0.00001 1.01011 D36 -1.13451 0.00000 -0.00001 0.00002 0.00001 -1.13450 D37 0.97680 0.00000 -0.00001 0.00002 0.00001 0.97681 D38 3.09582 0.00000 -0.00001 0.00002 0.00001 3.09583 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03171 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03189 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08054 0.00000 0.00000 0.00000 0.00000 -1.08054 D48 -0.00941 0.00000 0.00000 -0.00001 -0.00001 -0.00942 D49 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13847 D50 2.07243 0.00000 -0.00001 0.00000 -0.00001 2.07242 D51 -1.05662 0.00000 0.00000 0.00000 -0.00001 -1.05662 D52 -2.10512 0.00000 0.00000 0.00000 -0.00001 -2.10513 D53 1.04901 0.00000 0.00000 -0.00001 0.00000 1.04901 D54 1.01027 0.00000 0.00000 0.00000 -0.00001 1.01026 D55 3.10461 0.00000 0.00000 0.00000 -0.00001 3.10460 D56 -1.08965 0.00000 -0.00001 0.00000 -0.00001 -1.08966 D57 -1.13934 0.00000 0.00000 0.00000 0.00000 -1.13934 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04393 0.00000 -0.00001 0.00000 -0.00001 3.04392 D60 3.08407 0.00000 0.00000 -0.00001 -0.00001 3.08406 D61 -1.10478 0.00000 0.00000 -0.00001 -0.00001 -1.10478 D62 0.98415 0.00000 0.00000 -0.00001 -0.00001 0.98414 D63 2.35925 0.00000 -0.00001 -0.00003 -0.00004 2.35922 D64 -0.81317 0.00000 -0.00002 -0.00001 -0.00002 -0.81319 D65 -1.76533 0.00000 -0.00001 -0.00003 -0.00004 -1.76537 D66 1.34543 0.00000 -0.00001 -0.00001 -0.00003 1.34541 D67 0.30021 0.00000 -0.00001 -0.00003 -0.00003 0.30018 D68 -2.87221 0.00000 -0.00001 -0.00001 -0.00002 -2.87223 D69 -0.01175 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D71 3.10622 0.00000 0.00000 0.00001 0.00001 3.10623 D72 -0.02199 0.00000 0.00000 0.00001 0.00001 -0.02199 D73 2.88441 0.00000 -0.00001 0.00006 0.00004 2.88445 D74 -0.25922 0.00000 -0.00001 0.00006 0.00004 -0.25918 D75 -0.27125 0.00000 -0.00001 0.00006 0.00004 -0.27121 D76 2.86830 0.00000 -0.00001 0.00006 0.00004 2.86835 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02902 0.00000 0.00000 0.00001 0.00001 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00001 0.00001 3.11459 D81 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01443 0.00000 0.00000 0.00000 0.00000 0.01442 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00640 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13213 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.402607D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977912 7.977709 6.706182 2 9 0 -1.995701 10.822495 2.785522 3 9 0 2.383724 9.345046 -0.087425 4 8 0 1.104312 8.428026 4.465178 5 7 0 1.121650 11.242643 5.079156 6 7 0 2.158457 10.967669 5.918159 7 7 0 2.671895 12.718029 4.566131 8 7 0 -0.489943 7.369549 6.504212 9 7 0 3.757787 4.168124 12.010438 10 6 0 3.056225 11.877345 5.568722 11 6 0 1.450828 12.285327 4.285604 12 6 0 -0.096521 10.449026 5.108067 13 6 0 -0.042849 9.199610 4.170571 14 6 0 -1.346509 8.337781 4.378280 15 6 0 -1.369980 7.105163 3.450372 16 6 0 -1.470672 7.888497 5.815469 17 6 0 -2.190705 7.268324 8.069654 18 6 0 -0.869937 7.017198 7.790068 19 6 0 2.975160 4.652694 11.297659 20 6 0 0.118683 6.416530 8.703184 21 6 0 -0.125675 6.327797 10.085710 22 6 0 0.803645 5.748864 10.938426 23 6 0 2.011743 5.248202 10.421353 24 6 0 2.271025 5.337898 9.043269 25 6 0 1.332048 5.916227 8.198830 26 6 0 0.077478 9.648011 2.710652 27 6 0 1.191216 9.286351 1.944163 28 6 0 1.294334 9.711490 0.625700 29 6 0 0.324746 10.495490 0.014134 30 6 0 -0.790910 10.864002 0.765194 31 6 0 -0.891310 10.438714 2.082648 32 1 0 4.018413 11.940645 6.058579 33 1 0 0.781219 12.691791 3.541332 34 1 0 0.934209 7.988414 5.322330 35 1 0 -2.205559 8.970462 4.143043 36 1 0 -2.741360 7.062522 8.975390 37 1 0 -1.042270 6.728377 10.504589 38 1 0 0.605049 5.688766 12.002671 39 1 0 3.201978 4.952582 8.642260 40 1 0 1.530881 5.977077 7.135658 41 1 0 1.969235 8.675787 2.382303 42 1 0 0.441425 10.806758 -1.017390 43 1 0 -1.581314 11.474260 0.343399 44 1 0 -0.934285 11.091344 4.834770 45 1 0 -0.228864 10.124888 6.140466 46 1 0 -0.489474 6.482501 3.622981 47 1 0 -2.264024 6.505740 3.640417 48 1 0 -1.380953 7.411265 2.401882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942582 0.000000 3 F 8.761840 5.442062 0.000000 4 O 4.678615 4.262019 4.817055 0.000000 5 N 5.487569 3.892963 5.646881 2.880857 0.000000 6 N 5.995259 5.204951 6.225005 3.110010 1.361802 7 N 7.679243 5.343227 5.754619 4.568548 2.200731 8 N 2.569171 5.293278 7.457226 2.796369 4.430449 9 N 9.381775 12.746856 13.230527 9.061933 10.248936 10 C 7.274049 5.863520 6.233522 4.114071 2.094064 11 C 6.635398 4.033446 5.351535 3.876995 1.351027 12 C 4.118713 3.023338 5.862041 2.437160 1.454168 13 C 4.066566 2.892359 4.903054 1.413547 2.521025 14 C 2.865355 3.021941 5.905230 2.454021 3.875727 15 C 3.734580 3.827807 5.623466 2.983608 5.097048 16 C 1.753026 4.250244 7.198754 2.957181 4.302625 17 C 1.726840 6.371201 9.579984 5.019391 5.975783 18 C 2.557528 6.386948 8.835162 4.116186 5.400912 19 C 8.220489 11.628945 12.328345 8.027203 9.248389 20 C 4.001774 7.674755 9.538418 4.793566 6.118079 21 C 4.720030 8.774511 10.903832 6.124884 7.125806 22 C 6.097525 10.002395 11.704639 7.012221 8.038270 23 C 6.793332 10.268313 11.285252 6.812542 8.078654 24 C 6.323126 9.351211 9.971936 5.645266 7.204253 25 C 5.005344 8.028030 9.029110 4.505680 6.176353 26 C 5.299960 2.383922 3.638653 2.370889 3.040223 27 C 6.463049 3.636490 2.356452 2.664544 3.695958 28 C 7.630881 4.089436 1.352627 4.052774 4.712486 29 C 7.875930 3.629325 2.360768 4.969298 5.181481 30 C 6.957658 2.352652 3.621117 4.818271 4.734082 31 C 5.638042 1.364184 4.078134 3.701597 3.698293 32 H 8.066773 6.937775 6.868966 4.834191 3.136513 33 H 6.809546 3.431735 5.190048 4.374651 2.140287 34 H 4.149682 4.801227 5.762550 0.978214 3.268681 35 H 2.855131 2.305846 6.252894 3.369459 4.136355 36 H 2.458216 7.280649 10.658846 6.082417 6.897600 37 H 4.442459 8.789472 11.435697 6.631071 7.382173 38 H 6.791883 10.866228 12.755489 8.035335 8.890866 39 H 7.147785 9.786374 9.806665 5.824682 7.522523 40 H 4.951383 7.405304 8.015203 3.649736 5.667703 41 H 6.607383 4.526771 2.592154 2.268887 3.818399 42 H 8.907803 4.516855 2.602684 6.013015 6.149844 43 H 7.393332 2.561344 4.521138 5.786294 5.457752 44 H 4.168131 2.323424 6.187629 3.374277 2.075930 45 H 3.533790 3.855387 6.798558 2.731902 2.049303 46 H 4.234868 4.669647 5.496957 2.652267 5.232124 47 H 3.474945 4.408766 6.600002 3.964985 5.997584 48 H 4.625812 3.487346 4.910086 3.386375 5.301913 6 7 8 9 10 6 N 0.000000 7 N 2.270541 0.000000 8 N 4.505991 6.508427 0.000000 9 N 9.268631 11.388491 7.655772 0.000000 10 C 1.324992 1.363689 5.811254 10.070748 0.000000 11 C 2.214091 1.325493 5.731814 11.440459 2.095267 12 C 2.451565 3.620248 3.403995 10.096937 3.491720 13 C 3.320519 4.461566 2.999150 10.061024 4.327742 14 C 4.644602 5.947220 2.488125 10.084131 5.773191 15 C 5.784358 7.006135 3.189091 10.401679 6.844883 16 C 4.760507 6.484295 1.305949 8.919394 6.038592 17 C 6.101581 8.100545 2.313751 7.779818 7.418087 18 C 5.318030 7.445658 1.386352 6.880739 6.631000 19 C 8.335762 10.509760 6.508868 1.164202 9.220784 20 C 5.712260 7.958831 2.472680 5.407063 6.947986 21 C 6.641849 8.895348 3.747675 4.842523 7.831038 22 C 7.367125 9.626306 4.895124 3.517798 8.453764 23 C 7.280974 9.514081 5.109065 2.596233 8.281576 24 C 6.439977 8.641284 4.265836 3.518938 7.446703 25 C 5.603702 7.826634 2.881584 4.844422 6.739820 26 C 4.044759 4.427055 4.461440 11.404378 4.691634 27 C 4.422107 4.565473 5.224412 11.580735 4.830004 28 C 5.507705 5.144312 6.574590 12.899990 5.677029 29 C 6.200239 5.582962 7.249575 13.990448 6.342236 30 C 5.938229 5.465854 6.725929 13.855719 6.237083 31 C 4.928693 4.905038 5.397323 12.629149 5.459433 32 H 2.103767 2.155188 6.435743 9.793091 1.081560 33 H 3.243253 2.150711 6.222602 12.378958 3.154249 34 H 3.275631 5.095159 1.951422 8.203535 4.437054 35 H 5.117081 6.165454 3.328871 10.978153 6.178099 36 H 6.971731 8.984968 3.357062 7.734854 8.270423 37 H 7.017948 9.216086 4.088910 5.644734 8.226319 38 H 8.203730 10.439565 5.852956 3.500309 9.257563 39 H 6.685128 8.786238 4.903393 3.502701 7.577613 40 H 5.175149 7.303753 2.534055 5.656403 6.292465 41 H 4.217915 4.647855 4.974329 10.780488 4.645943 42 H 7.146743 6.309015 8.322040 14.993132 7.166604 43 H 6.732048 6.121128 7.483005 14.765006 6.998089 44 H 3.279342 3.965199 4.103198 11.019833 4.132875 45 H 2.541457 4.197299 2.791481 9.264610 3.766937 46 H 5.691759 7.054474 3.014689 9.682200 6.742569 47 H 6.682459 7.988290 3.477765 10.572790 7.802407 48 H 6.126960 7.019351 4.198184 11.368771 7.047219 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430153 1.562952 0.000000 14 C 4.839091 2.559768 1.576522 0.000000 15 C 5.957236 3.943484 2.581990 1.543020 0.000000 16 C 5.496159 2.990822 2.542319 1.510889 2.493478 17 C 7.262927 4.824258 4.852422 3.934799 4.694462 18 C 6.739466 4.423658 4.306711 3.689358 4.369296 19 C 10.476144 9.019076 8.976536 8.951787 9.299180 20 C 7.465414 5.406682 5.321298 4.954068 5.502942 21 C 8.462787 6.462377 6.575944 6.172944 6.795610 22 C 9.349024 7.542872 7.643825 7.373003 7.914237 23 C 9.353244 7.728154 7.675106 7.572456 7.967367 24 C 8.460193 6.871297 6.634005 6.621780 6.903669 25 C 7.476154 5.669206 5.375669 5.256919 5.591277 26 C 3.364818 2.533672 1.531961 2.554490 3.018011 27 C 3.813607 3.608375 2.547025 3.642082 3.685915 28 C 4.477055 4.750794 3.823112 4.789883 4.676567 29 C 4.766238 5.111534 4.369256 5.147288 5.116067 30 C 4.408950 4.417570 3.863469 4.443521 4.655574 31 C 3.707911 3.128091 2.571903 3.145004 3.634880 32 H 3.139226 4.478960 5.250875 6.677306 7.695414 33 H 1.080523 2.873166 3.642850 4.917836 5.987181 34 H 4.450299 2.676365 1.936024 2.492983 3.097361 35 H 4.937390 2.750539 2.174990 1.092515 2.158084 36 H 8.175954 5.780983 5.910616 4.970444 5.692831 37 H 8.704655 6.622698 6.872090 6.341483 7.071870 38 H 10.187399 8.407607 8.607415 8.304048 8.890936 39 H 8.707246 7.319940 6.968655 7.094352 7.245144 40 H 6.922661 5.172803 4.653288 4.632001 4.823786 41 H 4.113402 3.852468 2.742403 3.884885 3.841612 42 H 5.597035 6.159431 5.452741 6.197242 6.078149 43 H 5.039116 5.094877 4.710430 5.115946 5.365347 44 H 2.723223 1.090464 2.194192 2.821422 4.242173 45 H 3.305961 1.090150 2.184313 2.747395 4.202081 46 H 6.154400 4.253612 2.807493 2.178773 1.092150 47 H 6.900726 4.733030 3.531518 2.177763 1.093042 48 H 5.943389 4.266286 2.849028 2.183064 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609936 2.541689 1.473754 4.242862 0.000000 21 C 4.741283 3.035363 2.509815 3.726924 1.406756 22 C 5.999603 4.416418 3.784403 2.458885 2.431308 23 C 6.349216 5.222256 4.284517 1.432031 2.810831 24 C 5.560984 4.957974 3.775738 2.459184 2.431395 25 C 4.174386 3.775532 2.495588 3.728146 1.406034 26 C 3.890057 6.287007 5.798210 10.348257 6.808421 27 C 4.901699 7.282271 6.600911 10.589671 7.420955 28 C 6.156481 8.574788 7.954335 11.929262 8.802537 29 C 6.608738 9.035125 8.601799 12.980019 9.601040 30 C 5.900931 8.260960 8.009558 12.794391 9.144346 31 C 4.557764 6.898118 6.654462 11.547468 7.812141 32 H 6.827083 8.026715 7.150829 9.036070 7.260695 33 H 5.771858 7.664987 7.278673 11.384246 8.152458 34 H 2.456954 4.222725 3.207481 7.141223 3.816553 35 H 2.123138 4.279692 4.347404 9.832166 5.720101 36 H 3.504566 1.079784 2.215686 6.624107 2.944698 37 H 4.849460 2.745789 2.735277 4.590987 2.165669 38 H 6.886865 5.077388 4.656859 2.681028 3.413621 39 H 6.200323 5.896742 4.644282 2.681888 3.413732 40 H 3.795491 4.048441 2.697041 4.600237 2.155125 41 H 4.923354 7.185542 6.328960 9.832636 6.962925 42 H 7.672048 10.100643 9.677384 13.998312 10.670887 43 H 6.543202 8.817951 8.707718 13.685431 9.917491 44 H 3.392302 5.163191 5.033547 9.925165 6.158511 45 H 2.578595 3.966174 3.576297 8.173574 4.521088 46 H 2.783268 4.825413 4.218444 8.616993 5.116901 47 H 2.696716 4.495002 4.407343 9.461299 5.596146 48 H 3.447953 5.727108 5.426692 10.282037 6.553229 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405129 0.000000 25 C 2.419641 2.795105 2.418233 1.388963 0.000000 26 C 8.090523 9.133834 9.085956 7.968109 6.754276 27 C 8.761966 9.672683 9.425639 8.194729 7.106225 28 C 10.146802 11.058729 10.788440 9.536126 8.470994 29 C 10.909134 11.920569 11.776680 10.578943 9.432579 30 C 10.387094 11.497909 11.516662 10.413444 9.178583 31 C 9.029664 10.163285 10.242223 9.190698 7.924890 32 H 8.055763 8.513859 8.237070 7.453725 6.934756 33 H 9.173427 10.145035 10.210578 9.304331 8.240386 34 H 5.154687 6.047575 5.888113 4.760010 3.567420 35 H 6.828243 8.100076 8.429593 7.566211 6.188087 36 H 2.935037 4.259843 5.289098 5.301220 4.302289 37 H 1.084469 2.134259 3.394826 3.879023 3.407859 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321309 9.117715 8.739363 7.456611 6.469402 42 H 11.985889 12.986726 12.814378 11.596238 10.471352 43 H 11.113847 12.276921 12.378975 11.321802 10.054213 44 H 7.135658 8.295608 8.604144 7.815857 6.575333 45 H 5.476632 6.575415 6.865011 6.131149 4.938232 46 H 6.474809 7.464993 7.348296 6.189507 4.957520 47 H 6.793085 7.952634 8.114473 7.149918 5.835956 48 H 7.860715 8.967086 8.972243 7.857723 6.572680 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414911 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386626 1.394482 0.000000 31 C 1.399339 2.384121 2.725544 2.400160 1.388034 32 H 5.656479 5.653913 6.473477 7.229589 7.232474 33 H 3.232627 3.783658 4.200760 4.180099 3.676866 34 H 3.210780 3.628045 5.015676 5.902018 5.657962 35 H 2.779041 4.058687 5.016978 5.077011 4.122692 36 H 7.340131 8.357555 9.644748 10.074243 9.255421 37 H 8.397830 9.209376 10.580696 11.229850 10.584064 38 H 10.114127 10.698589 12.086889 12.919295 12.450409 39 H 8.184957 8.227347 9.515858 10.651143 10.627146 40 H 5.930330 6.165897 7.508751 8.519796 8.357964 41 H 2.152157 1.081697 2.147982 3.409382 3.875788 42 H 3.920900 3.412421 2.151002 1.083764 2.167841 43 H 3.419162 3.877669 3.384731 2.167827 1.084004 44 H 2.760209 4.016387 4.958529 5.017842 4.078443 45 H 3.476331 4.508739 5.736172 6.162448 5.454882 46 H 3.342788 3.674878 4.753108 5.458096 5.239787 47 H 4.027525 4.748449 5.659264 5.980783 5.425074 48 H 2.688008 3.215821 3.950065 4.257134 3.866302 31 32 33 34 35 31 C 0.000000 32 H 6.493782 0.000000 33 H 3.162510 4.168954 0.000000 34 H 4.453316 5.067002 5.031612 0.000000 35 H 2.851007 7.157450 4.809490 3.494751 0.000000 36 H 7.895013 8.831670 8.580572 5.264212 5.222920 37 H 9.204264 8.517351 9.347426 5.687704 6.844667 38 H 11.099908 9.277353 10.984883 7.072743 8.968992 39 H 9.480567 7.494998 9.579922 5.037955 8.101097 40 H 7.162829 6.550729 7.653010 2.773022 5.645980 41 H 3.373488 5.326671 4.345459 3.191789 4.540478 42 H 3.394390 8.009362 4.944771 6.955426 6.083468 43 H 2.138563 8.014845 4.158211 6.577897 4.593036 44 H 2.828772 5.171870 2.679061 3.654745 2.567638 45 H 4.123494 4.619854 3.790087 2.566439 3.038045 46 H 4.264471 7.486289 6.338503 2.680007 3.066817 47 H 4.447389 8.651862 6.895691 3.905874 2.516130 48 H 3.083359 7.939765 5.818702 3.771219 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.310197 0.000000 38 H 4.717000 2.457377 0.000000 39 H 6.315543 4.963402 4.310263 0.000000 40 H 4.776489 4.305260 4.962672 2.472247 0.000000 41 H 8.262028 8.878801 10.165372 7.387081 5.483573 42 H 11.135757 12.312212 13.990805 11.627591 9.538602 43 H 9.763217 11.227812 13.198135 11.588066 9.275751 44 H 6.053235 7.154998 9.106932 8.324065 6.125917 45 H 4.871089 5.589588 7.398652 6.691966 4.614265 46 H 5.835726 6.908153 8.488063 6.415656 4.083649 47 H 5.385145 6.975608 8.878419 7.570199 5.186280 48 H 6.721855 8.138484 9.954214 8.123466 5.739713 41 42 43 44 45 41 H 0.000000 42 H 4.293385 0.000000 43 H 4.959333 2.527604 0.000000 44 H 4.503326 6.018418 4.553865 0.000000 45 H 4.588607 7.221436 6.103762 1.771016 0.000000 46 H 3.520659 6.410836 6.071691 4.786202 4.435384 47 H 4.920614 6.892996 6.001885 4.921631 4.846684 48 H 3.580944 5.151879 4.559104 4.434122 4.761099 46 47 48 46 H 0.000000 47 H 1.774788 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270012 0.0712495 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1306530469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000039 0.000007 -0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1622 1406. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3606 3419. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000001633 0.000001126 2 9 0.000000720 0.000001760 0.000001045 3 9 -0.000001159 -0.000000459 -0.000000859 4 8 -0.000000456 -0.000000051 -0.000000917 5 7 0.000000755 -0.000000692 -0.000001025 6 7 0.000002233 0.000000241 0.000000136 7 7 0.000002192 -0.000001897 -0.000000739 8 7 -0.000000802 0.000000227 0.000000331 9 7 -0.000000730 -0.000002742 -0.000002178 10 6 0.000002635 -0.000002338 0.000000238 11 6 0.000001322 -0.000000045 0.000001601 12 6 0.000001018 -0.000000550 -0.000000135 13 6 0.000000368 0.000000815 0.000000420 14 6 -0.000000515 0.000000632 0.000000906 15 6 -0.000001758 0.000001773 0.000000542 16 6 0.000000368 0.000001215 0.000000449 17 6 -0.000000187 0.000001158 0.000000693 18 6 0.000000247 0.000000476 -0.000000211 19 6 0.000000333 -0.000002843 -0.000001120 20 6 -0.000000237 -0.000000377 0.000000119 21 6 0.000000413 -0.000000481 -0.000000444 22 6 0.000000449 -0.000001102 -0.000001010 23 6 -0.000000558 -0.000001542 -0.000000997 24 6 -0.000001066 -0.000001403 -0.000001354 25 6 -0.000000267 -0.000001274 -0.000000569 26 6 -0.000000330 0.000000587 0.000000428 27 6 -0.000000202 -0.000000163 -0.000000645 28 6 -0.000001756 0.000000250 0.000000635 29 6 -0.000000553 0.000000983 0.000000073 30 6 0.000000173 0.000001189 0.000000595 31 6 -0.000000582 0.000001233 0.000000904 32 1 0.000002451 -0.000002054 -0.000000812 33 1 0.000001760 0.000000174 0.000000370 34 1 -0.000000563 -0.000000510 0.000000333 35 1 -0.000000299 0.000001868 0.000000832 36 1 0.000000401 0.000001182 0.000000997 37 1 0.000000545 0.000000127 0.000000329 38 1 0.000000514 -0.000001152 -0.000000351 39 1 -0.000000859 -0.000002250 -0.000001550 40 1 -0.000000886 -0.000000921 -0.000000893 41 1 -0.000001074 -0.000000362 -0.000000503 42 1 -0.000000949 0.000000940 0.000000336 43 1 -0.000000190 0.000001961 0.000001110 44 1 0.000001009 0.000000953 0.000000552 45 1 0.000001250 0.000000242 0.000000481 46 1 -0.000001692 0.000000714 0.000000081 47 1 -0.000001908 0.000001489 0.000000532 48 1 -0.000001679 0.000001390 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001172 RMS 0.000000202 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.22D-10 DEPred=-1.40D-10 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.44D-04 DXMaxT set to 1.31D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00212 0.00231 0.00351 0.00422 Eigenvalues --- 0.00795 0.00906 0.01293 0.01491 0.01579 Eigenvalues --- 0.01739 0.01817 0.01942 0.02003 0.02022 Eigenvalues --- 0.02083 0.02090 0.02119 0.02129 0.02132 Eigenvalues --- 0.02135 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02228 0.02247 0.02312 Eigenvalues --- 0.02421 0.02440 0.03107 0.04343 0.04481 Eigenvalues --- 0.04790 0.05102 0.05226 0.05474 0.05522 Eigenvalues --- 0.05604 0.05896 0.06572 0.06766 0.07128 Eigenvalues --- 0.07384 0.08319 0.08493 0.09738 0.12130 Eigenvalues --- 0.14537 0.15760 0.15913 0.15969 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16032 0.16070 0.16388 0.17039 0.18218 Eigenvalues --- 0.19049 0.19347 0.20055 0.21986 0.22161 Eigenvalues --- 0.22300 0.22940 0.23026 0.23359 0.23722 Eigenvalues --- 0.23806 0.24091 0.24690 0.24807 0.24954 Eigenvalues --- 0.24998 0.25238 0.25381 0.25779 0.26665 Eigenvalues --- 0.26956 0.28140 0.28842 0.29354 0.29619 Eigenvalues --- 0.31895 0.32460 0.33964 0.34321 0.34511 Eigenvalues --- 0.34532 0.34786 0.34941 0.35259 0.35346 Eigenvalues --- 0.35385 0.35417 0.35475 0.35508 0.35512 Eigenvalues --- 0.35698 0.35869 0.35978 0.36040 0.36970 Eigenvalues --- 0.37933 0.38691 0.40723 0.41322 0.41864 Eigenvalues --- 0.42452 0.43278 0.44778 0.44962 0.45260 Eigenvalues --- 0.45915 0.46177 0.46266 0.46843 0.47121 Eigenvalues --- 0.47440 0.48480 0.48801 0.49810 0.50944 Eigenvalues --- 0.51683 0.52153 0.53497 0.54323 0.58228 Eigenvalues --- 0.63639 0.64033 1.26310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.07350761D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.73566 0.36246 -0.08705 -0.11039 0.09932 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26326 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55609 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57343 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97919 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91589 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85517 0.00000 0.00000 0.00000 0.00000 2.85517 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06386 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93059 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92406 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93213 0.00000 0.00000 0.00000 0.00000 1.93213 A36 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10380 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09416 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11412 0.00000 0.00000 0.00000 0.00000 -3.11411 D5 1.26699 0.00000 -0.00001 0.00000 -0.00001 1.26698 D6 -0.83428 0.00000 -0.00001 0.00000 -0.00001 -0.83429 D7 -2.93358 0.00000 -0.00001 0.00000 -0.00001 -2.93359 D8 0.00036 0.00000 -0.00001 0.00000 -0.00001 0.00035 D9 3.12419 0.00000 0.00000 -0.00001 -0.00001 3.12418 D10 -0.00112 0.00000 0.00001 0.00000 0.00001 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12297 0.00000 0.00000 0.00001 0.00001 -3.12296 D13 0.02888 0.00000 0.00000 0.00000 0.00000 0.02888 D14 -1.54301 0.00000 0.00000 0.00001 0.00001 -1.54300 D15 2.59618 0.00000 0.00001 0.00001 0.00001 2.59620 D16 0.55917 0.00000 0.00001 0.00000 0.00001 0.55918 D17 1.57685 0.00000 0.00001 0.00000 0.00001 1.57686 D18 -0.56714 0.00000 0.00001 0.00000 0.00001 -0.56713 D19 -2.60415 0.00000 0.00001 0.00000 0.00001 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13442 0.00000 0.00000 0.00000 0.00000 3.13443 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00132 0.00000 -0.00001 0.00000 -0.00001 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 -0.00001 0.00000 -0.00001 0.93653 D31 3.04784 0.00000 -0.00001 0.00000 -0.00001 3.04784 D32 -1.11632 0.00000 -0.00001 0.00000 -0.00001 -1.11633 D33 3.06296 0.00000 -0.00001 0.00000 -0.00001 3.06296 D34 -1.10891 0.00000 -0.00001 0.00000 -0.00001 -1.10892 D35 1.01011 0.00000 -0.00001 0.00000 -0.00001 1.01010 D36 -1.13450 0.00000 -0.00001 0.00000 -0.00001 -1.13451 D37 0.97681 0.00000 -0.00001 0.00000 -0.00001 0.97681 D38 3.09583 0.00000 -0.00001 0.00000 -0.00001 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08054 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07242 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01026 0.00000 0.00000 0.00000 0.00000 1.01025 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13934 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08406 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98414 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00001 -0.00001 0.00000 2.35922 D64 -0.81319 0.00000 0.00001 -0.00001 0.00000 -0.81320 D65 -1.76537 0.00000 0.00001 -0.00001 0.00000 -1.76537 D66 1.34541 0.00000 0.00001 -0.00001 0.00000 1.34540 D67 0.30018 0.00000 0.00001 -0.00001 0.00000 0.30018 D68 -2.87223 0.00000 0.00001 -0.00001 0.00000 -2.87223 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10622 D72 -0.02199 0.00000 0.00000 0.00000 0.00000 -0.02199 D73 2.88445 0.00000 -0.00003 0.00002 -0.00001 2.88444 D74 -0.25918 0.00000 -0.00003 0.00002 -0.00001 -0.25919 D75 -0.27121 0.00000 -0.00003 0.00002 -0.00002 -0.27122 D76 2.86835 0.00000 -0.00003 0.00002 -0.00002 2.86833 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13949 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13813 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.244505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977912 7.977704 6.706179 2 9 0 -1.995704 10.822491 2.785518 3 9 0 2.383724 9.345048 -0.087427 4 8 0 1.104313 8.428030 4.465178 5 7 0 1.121646 11.242645 5.079162 6 7 0 2.158453 10.967665 5.918164 7 7 0 2.671898 12.718028 4.566145 8 7 0 -0.489941 7.369552 6.504212 9 7 0 3.757785 4.168120 12.010435 10 6 0 3.056227 11.877336 5.568731 11 6 0 1.450826 12.285337 4.285621 12 6 0 -0.096526 10.449028 5.108063 13 6 0 -0.042849 9.199612 4.170569 14 6 0 -1.346508 8.337780 4.378279 15 6 0 -1.369975 7.105161 3.450372 16 6 0 -1.470670 7.888498 5.815468 17 6 0 -2.190705 7.268321 8.069651 18 6 0 -0.869936 7.017199 7.790067 19 6 0 2.975159 4.652692 11.297656 20 6 0 0.118684 6.416532 8.703183 21 6 0 -0.125667 6.327813 10.085711 22 6 0 0.803652 5.748879 10.938427 23 6 0 2.011743 5.248203 10.421351 24 6 0 2.271019 5.337886 9.043265 25 6 0 1.332043 5.916217 8.198827 26 6 0 0.077477 9.648012 2.710650 27 6 0 1.191217 9.286354 1.944161 28 6 0 1.294333 9.711491 0.625698 29 6 0 0.324744 10.495488 0.014130 30 6 0 -0.790913 10.863998 0.765189 31 6 0 -0.891312 10.438711 2.082645 32 1 0 4.018416 11.940630 6.058585 33 1 0 0.781218 12.691809 3.541352 34 1 0 0.934214 7.988423 5.322333 35 1 0 -2.205559 8.970459 4.143040 36 1 0 -2.741360 7.062514 8.975386 37 1 0 -1.042258 6.728405 10.504592 38 1 0 0.605061 5.688790 12.002673 39 1 0 3.201967 4.952559 8.642255 40 1 0 1.530871 5.977058 7.135653 41 1 0 1.969238 8.675793 2.382302 42 1 0 0.441422 10.806755 -1.017395 43 1 0 -1.581319 11.474253 0.343394 44 1 0 -0.934288 11.091346 4.834759 45 1 0 -0.228876 10.124891 6.140462 46 1 0 -0.489466 6.482503 3.622981 47 1 0 -2.264016 6.505732 3.640419 48 1 0 -1.380951 7.411261 2.401881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942584 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678616 4.262019 4.817056 0.000000 5 N 5.487569 3.892968 5.646889 2.880857 0.000000 6 N 5.995256 5.204956 6.225011 3.110004 1.361803 7 N 7.679243 5.343238 5.754631 4.568544 2.200732 8 N 2.569171 5.293279 7.457228 2.796370 4.430444 9 N 9.381774 12.746858 13.230529 9.061934 10.248936 10 C 7.274047 5.863529 6.233528 4.114062 2.094066 11 C 6.635400 4.033459 5.351555 3.876999 1.351027 12 C 4.118714 3.023337 5.862042 2.437160 1.454169 13 C 4.066568 2.892360 4.903054 1.413547 2.521026 14 C 2.865354 3.021942 5.905230 2.454021 3.875728 15 C 3.734578 3.827808 5.623466 2.983608 5.097049 16 C 1.753027 4.250244 7.198754 2.957181 4.302622 17 C 1.726840 6.371203 9.579986 5.019393 5.975781 18 C 2.557528 6.386949 8.835163 4.116187 5.400907 19 C 8.220488 11.628947 12.328346 8.027204 9.248387 20 C 4.001773 7.674756 9.538419 4.793566 6.118074 21 C 4.720030 8.774508 10.903829 6.124880 7.125792 22 C 6.097525 10.002393 11.704636 7.012218 8.038257 23 C 6.793331 10.268314 11.285253 6.812542 8.078651 24 C 6.323123 9.351215 9.971940 5.645270 7.204259 25 C 5.005341 8.028035 9.029115 4.505685 6.176360 26 C 5.299961 2.383923 3.638653 2.370889 3.040229 27 C 6.463050 3.636491 2.356452 2.664545 3.695964 28 C 7.630881 4.089436 1.352627 4.052775 4.712493 29 C 7.875931 3.629325 2.360768 4.969299 5.181490 30 C 6.957659 2.352652 3.621116 4.818271 4.734091 31 C 5.638042 1.364184 4.078134 3.701597 3.698301 32 H 8.066770 6.937784 6.868969 4.834180 3.136516 33 H 6.809551 3.431753 5.190075 4.374660 2.140286 34 H 4.149684 4.801228 5.762553 0.978214 3.268674 35 H 2.855131 2.305847 6.252895 3.369460 4.136357 36 H 2.458217 7.280653 10.658848 6.082419 6.897600 37 H 4.442460 8.789466 11.435691 6.631064 7.382150 38 H 6.791883 10.866224 12.755485 8.035330 8.890848 39 H 7.147783 9.786381 9.806673 5.824691 7.522536 40 H 4.951380 7.405311 8.015211 3.649747 5.667719 41 H 6.607384 4.526771 2.592155 2.268888 3.818402 42 H 8.907804 4.516854 2.602684 6.013016 6.149854 43 H 7.393332 2.561343 4.521138 5.786294 5.457761 44 H 4.168139 2.323419 6.187623 3.374276 2.075931 45 H 3.533787 3.855383 6.798561 2.731905 2.049303 46 H 4.234867 4.669646 5.496955 2.652264 5.232122 47 H 3.474943 4.408771 6.600003 3.964985 5.997586 48 H 4.625811 3.487347 4.910087 3.386377 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505981 6.508420 0.000000 9 N 9.268626 11.388482 7.655771 0.000000 10 C 1.324992 1.363690 5.811244 10.070737 0.000000 11 C 2.214090 1.325493 5.731812 11.440455 2.095268 12 C 2.451567 3.620249 3.403995 10.096942 3.491723 13 C 3.320516 4.461566 2.999151 10.061025 4.327740 14 C 4.644598 5.947222 2.488125 10.084130 5.773189 15 C 5.784353 7.006137 3.189091 10.401673 6.844879 16 C 4.760499 6.484291 1.305949 8.919393 6.038585 17 C 6.101576 8.100541 2.313752 7.779817 7.418081 18 C 5.318020 7.445650 1.386352 6.880738 6.630989 19 C 8.335756 10.509750 6.508867 1.164202 9.220772 20 C 5.712250 7.958821 2.472679 5.407063 6.947973 21 C 6.641828 8.895326 3.747673 4.842524 7.831013 22 C 7.367106 9.626284 4.895122 3.517798 8.453740 23 C 7.280966 9.514070 5.109063 2.596233 8.281563 24 C 6.439979 8.641284 4.265836 3.518938 7.446700 25 C 5.603705 7.826635 2.881584 4.844422 6.739819 26 C 4.044761 4.427062 4.461441 11.404379 4.691637 27 C 4.422110 4.565479 5.224413 11.580736 4.830006 28 C 5.507710 5.144324 6.574590 12.899991 5.677036 29 C 6.200247 5.582979 7.249576 13.990449 6.342247 30 C 5.938237 5.465872 6.725929 13.855720 6.237095 31 C 4.928699 4.905051 5.397323 12.629150 5.459442 32 H 2.103768 2.155188 6.435731 9.793077 1.081560 33 H 3.243252 2.150711 6.222605 12.378957 3.154250 34 H 3.275616 5.095147 1.951424 8.203534 4.437037 35 H 5.117079 6.165458 3.328871 10.978153 6.178100 36 H 6.971727 8.984966 3.357062 7.734851 8.270419 37 H 7.017919 9.216055 4.088907 5.644735 8.226286 38 H 8.203706 10.439538 5.852953 3.500310 9.257534 39 H 6.685139 8.786248 4.903393 3.502701 7.577620 40 H 5.175162 7.303765 2.534056 5.656403 6.292475 41 H 4.217914 4.647856 4.974331 10.780489 4.645940 42 H 7.146752 6.309033 8.322041 14.993134 7.166617 43 H 6.732057 6.121148 7.483005 14.765008 6.998104 44 H 3.279346 3.965201 4.103203 11.019842 4.132881 45 H 2.541461 4.197299 2.791481 9.264619 3.766940 46 H 5.691750 7.054470 3.014689 9.682195 6.742560 47 H 6.682455 7.988293 3.477763 10.572780 7.802404 48 H 6.126960 7.019358 4.198185 11.368767 7.047220 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839098 2.559767 1.576523 0.000000 15 C 5.957246 3.943483 2.581990 1.543020 0.000000 16 C 5.496159 2.990821 2.542319 1.510888 2.493478 17 C 7.262926 4.824261 4.852424 3.934799 4.694461 18 C 6.739462 4.423659 4.306712 3.689357 4.369294 19 C 10.476140 9.019081 8.976537 8.951785 9.299176 20 C 7.465409 5.406683 5.321299 4.954067 5.502939 21 C 8.462770 6.462371 6.575941 6.172941 6.795609 22 C 9.349008 7.542868 7.643822 7.373000 7.914235 23 C 9.353239 7.728157 7.675107 7.572454 7.967362 24 C 8.460199 6.871306 6.634009 6.621779 6.903662 25 C 7.476161 5.669215 5.375674 5.256918 5.591271 26 C 3.364833 2.533672 1.531961 2.554491 3.018012 27 C 3.813624 3.608375 2.547025 3.642083 3.685916 28 C 4.477075 4.750794 3.823112 4.789883 4.676566 29 C 4.766262 5.111534 4.369256 5.147288 5.116067 30 C 4.408972 4.417571 3.863469 4.443521 4.655574 31 C 3.707930 3.128090 2.571903 3.145004 3.634879 32 H 3.139227 4.478964 5.250872 6.677303 7.695408 33 H 1.080523 2.873167 3.642861 4.917849 5.987198 34 H 4.450295 2.676362 1.936024 2.492986 3.097366 35 H 4.937397 2.750537 2.174991 1.092515 2.158084 36 H 8.175953 5.780987 5.910619 4.970444 5.692829 37 H 8.704629 6.622685 6.872083 6.341480 7.071871 38 H 10.187377 8.407600 8.607411 8.304045 8.890935 39 H 8.707261 7.319954 6.968663 7.094352 7.245136 40 H 6.922679 5.172819 4.653297 4.632001 4.823777 41 H 4.113415 3.852469 2.742403 3.884886 3.841614 42 H 5.597059 6.159431 5.452742 6.197243 6.078149 43 H 5.039138 5.094877 4.710430 5.115945 5.365347 44 H 2.723222 1.090465 2.194190 2.821423 4.242172 45 H 3.305959 1.090150 2.184313 2.747391 4.202078 46 H 6.154405 4.253609 2.807490 2.178772 1.092150 47 H 6.900737 4.733030 3.531520 2.177764 1.093043 48 H 5.943404 4.266286 2.849031 2.183065 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764678 6.629305 5.716540 0.000000 20 C 3.609935 2.541689 1.473754 4.242861 0.000000 21 C 4.741281 3.035364 2.509815 3.726924 1.406756 22 C 5.999601 4.416418 3.784402 2.458885 2.431307 23 C 6.349214 5.222254 4.284516 1.432031 2.810831 24 C 5.560983 4.957972 3.775737 2.459184 2.431395 25 C 4.174385 3.775530 2.495588 3.728146 1.406034 26 C 3.890057 6.287008 5.798210 10.348258 6.808422 27 C 4.901700 7.282272 6.600912 10.589672 7.420956 28 C 6.156481 8.574789 7.954335 11.929263 8.802538 29 C 6.608739 9.035127 8.601799 12.980020 9.601041 30 C 5.900931 8.260961 8.009558 12.794393 9.144346 31 C 4.557764 6.898119 6.654462 11.547469 7.812141 32 H 6.827075 8.026709 7.150817 9.036055 7.260680 33 H 5.771863 7.664989 7.278673 11.384245 8.152457 34 H 2.456956 4.222727 3.207482 7.141222 3.816553 35 H 2.123138 4.279693 4.347404 9.832166 5.720101 36 H 3.504567 1.079784 2.215686 6.624105 2.944696 37 H 4.849457 2.745793 2.735277 4.590988 2.165669 38 H 6.886863 5.077390 4.656859 2.681028 3.413621 39 H 6.200322 5.896740 4.644282 2.681887 3.413732 40 H 3.795489 4.048437 2.697040 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962926 42 H 7.672049 10.100644 9.677385 13.998314 10.670888 43 H 6.543201 8.817952 8.707717 13.685432 9.917491 44 H 3.392305 5.163200 5.033553 9.925174 6.158518 45 H 2.578590 3.966174 3.576297 8.173583 4.521091 46 H 2.783268 4.825412 4.218444 8.616988 5.116899 47 H 2.696716 4.494999 4.407339 9.461289 5.596141 48 H 3.447953 5.727107 5.426691 10.282033 6.553228 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405129 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090520 9.133831 9.085957 7.968112 6.754281 27 C 8.761963 9.672681 9.425640 8.194733 7.106230 28 C 10.146799 11.058726 10.788440 9.536129 8.470998 29 C 10.909130 11.920566 11.776681 10.578947 9.432583 30 C 10.387091 11.497906 11.516662 10.413447 9.178586 31 C 9.029660 10.163282 10.242223 9.190701 7.924894 32 H 8.055737 8.513833 8.237053 7.453720 6.934752 33 H 9.173414 10.145023 10.210576 9.304340 8.240396 34 H 5.154682 6.047571 5.888112 4.760014 3.567425 35 H 6.828240 8.100074 8.429592 7.566211 6.188088 36 H 2.935039 4.259844 5.289095 5.301216 4.302285 37 H 1.084469 2.134260 3.394827 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414446 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321306 9.117712 8.739364 7.456615 6.469407 42 H 11.985886 12.986723 12.814379 11.596242 10.471356 43 H 11.113843 12.276918 12.378975 11.321805 10.054216 44 H 7.135658 8.295610 8.604152 7.815869 6.575346 45 H 5.476627 6.575413 6.865018 6.131162 4.938246 46 H 6.474810 7.464992 7.348291 6.189500 4.957513 47 H 6.793083 7.952630 8.114465 7.149906 5.835945 48 H 7.860715 8.967085 8.972240 7.857719 6.572676 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386626 1.394482 0.000000 31 C 1.399339 2.384121 2.725544 2.400160 1.388034 32 H 5.656480 5.653912 6.473481 7.229598 7.232484 33 H 3.232649 3.783681 4.200788 4.180130 3.676897 34 H 3.210781 3.628047 5.015678 5.902020 5.657964 35 H 2.779042 4.058688 5.016978 5.077011 4.122692 36 H 7.340134 8.357557 9.644749 10.074245 9.255423 37 H 8.397823 9.209370 10.580690 11.229844 10.584057 38 H 10.114122 10.698585 12.086885 12.919291 12.450404 39 H 8.184964 8.227354 9.515865 10.651150 10.627152 40 H 5.930338 6.165906 7.508758 8.519803 8.357971 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920900 3.412422 2.151003 1.083764 2.167841 43 H 3.419162 3.877669 3.384731 2.167827 1.084004 44 H 2.760203 4.016382 4.958523 5.017835 4.078437 45 H 3.476330 4.508741 5.736173 6.162449 5.454880 46 H 3.342786 3.674876 4.753105 5.458094 5.239784 47 H 4.027528 4.748451 5.659265 5.980786 5.425077 48 H 2.688011 3.215825 3.950066 4.257136 3.866303 31 32 33 34 35 31 C 0.000000 32 H 6.493789 0.000000 33 H 3.162537 4.168955 0.000000 34 H 4.453317 5.066983 5.031614 0.000000 35 H 2.851006 7.157450 4.809502 3.494753 0.000000 36 H 7.895015 8.831666 8.580574 5.264214 5.222921 37 H 9.204257 8.517317 9.347404 5.687696 6.844663 38 H 11.099903 9.277321 10.984865 7.072736 8.968989 39 H 9.480574 7.495003 9.579939 5.037961 8.101098 40 H 7.162836 6.550737 7.653030 2.773034 5.645980 41 H 3.373488 5.326664 4.345478 3.191791 4.540480 42 H 3.394390 8.009373 4.944802 6.955428 6.083468 43 H 2.138563 8.014858 4.158240 6.577899 4.593035 44 H 2.828765 5.171877 2.679057 3.654745 2.567638 45 H 4.123492 4.619860 3.790083 2.566438 3.038039 46 H 4.264469 7.486276 6.338516 2.680011 3.066816 47 H 4.447392 8.651855 6.895710 3.905878 2.516133 48 H 3.083360 7.939763 5.818725 3.771225 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.310205 0.000000 38 H 4.717003 2.457378 0.000000 39 H 6.315538 4.963403 4.310263 0.000000 40 H 4.776483 4.305260 4.962672 2.472248 0.000000 41 H 8.262031 8.878795 10.165368 7.387090 5.483582 42 H 11.135758 12.312206 13.990801 11.627598 9.538609 43 H 9.763218 11.227805 13.198130 11.588072 9.275757 44 H 6.053246 7.154992 9.106931 8.324081 6.125934 45 H 4.871091 5.589574 7.398646 6.691985 4.614286 46 H 5.835725 6.908156 8.488063 6.415646 4.083638 47 H 5.385141 6.975611 8.878417 7.570184 5.186263 48 H 6.721853 8.138484 9.954213 8.123461 5.739707 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527604 0.000000 44 H 4.503322 6.018411 4.553859 0.000000 45 H 4.588611 7.221436 6.103759 1.771017 0.000000 46 H 3.520657 6.410834 6.071689 4.786200 4.435381 47 H 4.920616 6.892998 6.001887 4.921634 4.846681 48 H 3.580948 5.151880 4.559103 4.434121 4.761097 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712495 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1303244298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3349 1997. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3698 3697. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000001757 0.000001077 2 9 0.000000519 0.000001720 0.000001142 3 9 -0.000001253 -0.000000417 -0.000000727 4 8 -0.000000432 -0.000000251 -0.000000559 5 7 0.000001326 -0.000000086 0.000000142 6 7 0.000001990 -0.000001241 -0.000000038 7 7 0.000001998 -0.000001074 -0.000000253 8 7 -0.000000526 0.000000420 0.000000150 9 7 -0.000000479 -0.000002890 -0.000001993 10 6 0.000001698 -0.000001843 -0.000000444 11 6 0.000001906 -0.000000711 0.000000163 12 6 0.000001026 0.000000159 0.000000333 13 6 0.000000239 0.000000506 0.000000459 14 6 -0.000000423 0.000001123 0.000000669 15 6 -0.000001662 0.000001421 0.000000385 16 6 -0.000000137 0.000000947 0.000000419 17 6 0.000000051 0.000001131 0.000000722 18 6 -0.000000008 0.000000277 0.000000052 19 6 0.000000041 -0.000002655 -0.000001259 20 6 -0.000000216 -0.000000334 -0.000000050 21 6 0.000000331 -0.000000475 -0.000000197 22 6 0.000000156 -0.000001052 -0.000000675 23 6 -0.000000344 -0.000001664 -0.000001018 24 6 -0.000000777 -0.000001570 -0.000001389 25 6 -0.000000332 -0.000001118 -0.000000763 26 6 -0.000000283 0.000000505 0.000000240 27 6 -0.000000590 -0.000000068 -0.000000325 28 6 -0.000001313 0.000000262 0.000000149 29 6 -0.000000655 0.000000837 0.000000162 30 6 -0.000000128 0.000001327 0.000000727 31 6 -0.000000131 0.000001291 0.000000767 32 1 0.000002206 -0.000002219 -0.000000765 33 1 0.000001854 0.000000117 0.000000449 34 1 -0.000000564 -0.000000341 -0.000000182 35 1 -0.000000187 0.000001739 0.000000914 36 1 0.000000418 0.000001270 0.000000869 37 1 0.000000681 0.000000045 0.000000242 38 1 0.000000557 -0.000001153 -0.000000466 39 1 -0.000000921 -0.000002194 -0.000001534 40 1 -0.000000892 -0.000000958 -0.000000764 41 1 -0.000001024 -0.000000422 -0.000000506 42 1 -0.000000894 0.000000919 0.000000343 43 1 -0.000000078 0.000001916 0.000001144 44 1 0.000001283 0.000000882 0.000000825 45 1 0.000001122 0.000000226 0.000000442 46 1 -0.000001773 0.000000754 0.000000021 47 1 -0.000001762 0.000001766 0.000000561 48 1 -0.000001681 0.000001416 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000338 RMS 0.000000069 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 5.18D-11 DEPred=-3.24D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 5.61D-05 DXMaxT set to 6.53D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 ITU= 1 0 Eigenvalues --- 0.00096 0.00217 0.00231 0.00353 0.00444 Eigenvalues --- 0.00806 0.00909 0.01298 0.01454 0.01576 Eigenvalues --- 0.01738 0.01824 0.01958 0.02003 0.02021 Eigenvalues --- 0.02083 0.02089 0.02120 0.02129 0.02133 Eigenvalues --- 0.02135 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02241 0.02311 Eigenvalues --- 0.02421 0.02440 0.03119 0.04351 0.04598 Eigenvalues --- 0.04793 0.05086 0.05324 0.05512 0.05582 Eigenvalues --- 0.05702 0.05891 0.06570 0.06735 0.07185 Eigenvalues --- 0.07382 0.08305 0.08337 0.09738 0.12422 Eigenvalues --- 0.14767 0.15743 0.15801 0.15933 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16013 0.16080 0.16207 0.17104 0.18175 Eigenvalues --- 0.19050 0.19418 0.20554 0.21968 0.22095 Eigenvalues --- 0.22386 0.22829 0.23039 0.23322 0.23503 Eigenvalues --- 0.23880 0.24184 0.24672 0.24840 0.24962 Eigenvalues --- 0.24995 0.25215 0.25380 0.25766 0.26737 Eigenvalues --- 0.26896 0.28117 0.28791 0.29377 0.29671 Eigenvalues --- 0.31924 0.33466 0.33991 0.34382 0.34466 Eigenvalues --- 0.34521 0.34794 0.34935 0.35284 0.35349 Eigenvalues --- 0.35384 0.35416 0.35465 0.35485 0.35511 Eigenvalues --- 0.35725 0.35852 0.36039 0.36211 0.37042 Eigenvalues --- 0.37661 0.38587 0.40606 0.41319 0.41829 Eigenvalues --- 0.42448 0.43435 0.44235 0.44841 0.45454 Eigenvalues --- 0.46004 0.46213 0.46259 0.46813 0.47144 Eigenvalues --- 0.47434 0.48665 0.48826 0.49812 0.50656 Eigenvalues --- 0.51576 0.51816 0.52756 0.54203 0.57743 Eigenvalues --- 0.63355 0.64795 1.25737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.31534625D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93509 0.07291 0.01751 -0.02448 -0.00103 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85517 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93213 0.00000 0.00000 0.00000 0.00000 1.93213 A36 1.89579 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 0.00000 2.10380 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07459 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10145 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11463 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11411 0.00000 0.00000 0.00000 0.00000 -3.11412 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83429 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93359 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02888 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00001 0.00000 2.59620 D16 0.55918 0.00000 0.00000 0.00001 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10892 0.00000 0.00000 0.00000 0.00000 -1.10892 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13451 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03171 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03189 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08054 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01025 0.00000 0.00000 0.00000 0.00000 1.01025 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00000 0.00000 -0.00001 2.35921 D64 -0.81320 0.00000 0.00000 -0.00001 -0.00001 -0.81320 D65 -1.76537 0.00000 0.00000 0.00000 -0.00001 -1.76537 D66 1.34540 0.00000 0.00000 -0.00001 -0.00001 1.34540 D67 0.30018 0.00000 0.00000 0.00000 -0.00001 0.30018 D68 -2.87223 0.00000 0.00000 -0.00001 -0.00001 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10622 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02199 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88444 0.00000 0.00000 0.00003 0.00004 2.88448 D74 -0.25919 0.00000 0.00000 0.00003 0.00004 -0.25916 D75 -0.27122 0.00000 0.00000 0.00003 0.00004 -0.27119 D76 2.86833 0.00000 0.00000 0.00003 0.00004 2.86837 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13949 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11825 D88 0.01443 0.00000 0.00000 0.00000 0.00000 0.01442 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.826802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977907 7.977728 6.706190 2 9 0 -1.995701 10.822490 2.785515 3 9 0 2.383723 9.345032 -0.087428 4 8 0 1.104315 8.428034 4.465183 5 7 0 1.121646 11.242656 5.079155 6 7 0 2.158457 10.967680 5.918155 7 7 0 2.671894 12.718039 4.566128 8 7 0 -0.489941 7.369557 6.504218 9 7 0 3.757778 4.168091 12.010427 10 6 0 3.056227 11.877352 5.568716 11 6 0 1.450822 12.285345 4.285609 12 6 0 -0.096524 10.449035 5.108061 13 6 0 -0.042846 9.199617 4.170571 14 6 0 -1.346506 8.337785 4.378285 15 6 0 -1.369974 7.105163 3.450383 16 6 0 -1.470667 7.888509 5.815475 17 6 0 -2.190701 7.268341 8.069662 18 6 0 -0.869934 7.017208 7.790074 19 6 0 2.975154 4.652670 11.297651 20 6 0 0.118682 6.416532 8.703188 21 6 0 -0.125683 6.327775 10.085710 22 6 0 0.803635 5.748834 10.938423 23 6 0 2.011739 5.248188 10.421349 24 6 0 2.271029 5.337908 9.043268 25 6 0 1.332055 5.916245 8.198833 26 6 0 0.077480 9.648010 2.710651 27 6 0 1.191219 9.286348 1.944162 28 6 0 1.294333 9.711479 0.625697 29 6 0 0.324744 10.495473 0.014126 30 6 0 -0.790913 10.863987 0.765185 31 6 0 -0.891311 10.438706 2.082643 32 1 0 4.018418 11.940650 6.058566 33 1 0 0.781211 12.691814 3.541341 34 1 0 0.934213 7.988428 5.322338 35 1 0 -2.205557 8.970465 4.143044 36 1 0 -2.741355 7.062543 8.975399 37 1 0 -1.042284 6.728342 10.504591 38 1 0 0.605032 5.688717 12.002666 39 1 0 3.201987 4.952603 8.642260 40 1 0 1.530894 5.977114 7.135663 41 1 0 1.969240 8.675789 2.382306 42 1 0 0.441421 10.806735 -1.017400 43 1 0 -1.581319 11.474241 0.343388 44 1 0 -0.934287 11.091351 4.834755 45 1 0 -0.228872 10.124902 6.140461 46 1 0 -0.489464 6.482507 3.622994 47 1 0 -2.264014 6.505734 3.640433 48 1 0 -1.380950 7.411258 2.401890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942580 0.000000 3 F 8.761840 5.442062 0.000000 4 O 4.678613 4.262018 4.817057 0.000000 5 N 5.487562 3.892965 5.646892 2.880860 0.000000 6 N 5.995252 5.204954 6.225011 3.110007 1.361804 7 N 7.679236 5.343232 5.754633 4.568548 2.200731 8 N 2.569171 5.293280 7.457228 2.796371 4.430454 9 N 9.381775 12.746864 13.230527 9.061936 10.248961 10 C 7.274042 5.863524 6.233528 4.114066 2.094066 11 C 6.635391 4.033453 5.351560 3.877004 1.351026 12 C 4.118707 3.023336 5.862043 2.437160 1.454169 13 C 4.066566 2.892359 4.903054 1.413546 2.521027 14 C 2.865354 3.021941 5.905230 2.454021 3.875728 15 C 3.734582 3.827806 5.623465 2.983607 5.097049 16 C 1.753027 4.250243 7.198753 2.957179 4.302622 17 C 1.726840 6.371201 9.579985 5.019391 5.975781 18 C 2.557528 6.386951 8.835162 4.116187 5.400916 19 C 8.220490 11.628953 12.328345 8.027206 9.248411 20 C 4.001774 7.674759 9.538419 4.793568 6.118090 21 C 4.720030 8.774525 10.903839 6.124893 7.125832 22 C 6.097525 10.002408 11.704644 7.012229 8.038298 23 C 6.793332 10.268320 11.285252 6.812544 8.078673 24 C 6.323125 9.351209 9.971929 5.645261 7.204258 25 C 5.005343 8.028027 9.029103 4.505673 6.176352 26 C 5.299959 2.383922 3.638653 2.370889 3.040229 27 C 6.463049 3.636491 2.356452 2.664545 3.695965 28 C 7.630879 4.089435 1.352628 4.052775 4.712495 29 C 7.875929 3.629325 2.360768 4.969300 5.181491 30 C 6.957656 2.352652 3.621116 4.818271 4.734090 31 C 5.638040 1.364184 4.078134 3.701597 3.698299 32 H 8.066767 6.937779 6.868967 4.834184 3.136516 33 H 6.809541 3.431747 5.190083 4.374665 2.140286 34 H 4.149679 4.801226 5.762554 0.978214 3.268680 35 H 2.855130 2.305845 6.252894 3.369459 4.136355 36 H 2.458217 7.280651 10.658847 6.082417 6.897597 37 H 4.442460 8.789493 11.435710 6.631085 7.382208 38 H 6.791883 10.866246 12.755499 8.035346 8.890902 39 H 7.147785 9.786367 9.806652 5.824673 7.522519 40 H 4.951383 7.405291 8.015188 3.649719 5.667684 41 H 6.607384 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602684 6.013016 6.149855 43 H 7.393329 2.561342 4.521138 5.786294 5.457759 44 H 4.168129 2.323418 6.187625 3.374276 2.075930 45 H 3.533780 3.855383 6.798562 2.731905 2.049303 46 H 4.234871 4.669644 5.496953 2.652262 5.232122 47 H 3.474950 4.408771 6.600001 3.964983 5.997587 48 H 4.625814 3.487347 4.910086 3.386377 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505993 6.508430 0.000000 9 N 9.268658 11.388518 7.655771 0.000000 10 C 1.324991 1.363690 5.811255 10.070775 0.000000 11 C 2.214090 1.325493 5.731820 11.440484 2.095268 12 C 2.451567 3.620249 3.404001 10.096958 3.491723 13 C 3.320517 4.461566 2.999153 10.061030 4.327739 14 C 4.644600 5.947221 2.488125 10.084129 5.773189 15 C 5.784355 7.006137 3.189086 10.401663 6.844879 16 C 4.760502 6.484292 1.305949 8.919393 6.038587 17 C 6.101579 8.100543 2.313751 7.779819 7.418084 18 C 5.318032 7.445660 1.386352 6.880739 6.631001 19 C 8.335786 10.509784 6.508867 1.164202 9.220808 20 C 5.712270 7.958840 2.472680 5.407064 6.947995 21 C 6.641877 8.895375 3.747676 4.842524 7.831066 22 C 7.367156 9.626336 4.895125 3.517798 8.453795 23 C 7.280994 9.514100 5.109063 2.596233 8.281595 24 C 6.439980 8.641285 4.265832 3.518938 7.446702 25 C 5.603698 7.826629 2.881580 4.844422 6.739813 26 C 4.044759 4.427060 4.461442 11.404382 4.691635 27 C 4.422109 4.565480 5.224414 11.580737 4.830005 28 C 5.507709 5.144324 6.574590 12.899992 5.677034 29 C 6.200245 5.582977 7.249576 13.990451 6.342244 30 C 5.938235 5.465867 6.725930 13.855724 6.237091 31 C 4.928697 4.905046 5.397324 12.629154 5.459438 32 H 2.103769 2.155188 6.435744 9.793122 1.081560 33 H 3.243253 2.150711 6.222612 12.378983 3.154250 34 H 3.275624 5.095155 1.951424 8.203538 4.437046 35 H 5.117080 6.165455 3.328872 10.978154 6.178099 36 H 6.971728 8.984964 3.357061 7.734855 8.270419 37 H 7.017986 9.216124 4.088915 5.644734 8.226358 38 H 8.203771 10.439607 5.852958 3.500310 9.257606 39 H 6.685121 8.786230 4.903388 3.502701 7.577602 40 H 5.175124 7.303729 2.534047 5.656403 6.292438 41 H 4.217914 4.647858 4.974332 10.780488 4.645940 42 H 7.146751 6.309031 8.322041 14.993135 7.166614 43 H 6.732054 6.121143 7.483005 14.765012 6.998099 44 H 3.279347 3.965201 4.103207 11.019858 4.132881 45 H 2.541463 4.197300 2.791488 9.264636 3.766942 46 H 5.691751 7.054470 3.014682 9.682180 6.742560 47 H 6.682457 7.988293 3.477757 10.572765 7.802405 48 H 6.126961 7.019358 4.198182 11.368757 7.047220 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839097 2.559766 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542319 1.510888 2.493478 17 C 7.262925 4.824259 4.852423 3.934799 4.694460 18 C 6.739470 4.423664 4.306714 3.689357 4.369290 19 C 10.476166 9.019096 8.976543 8.951785 9.299165 20 C 7.465425 5.406693 5.321302 4.954067 5.502933 21 C 8.462812 6.462401 6.575957 6.172946 6.795599 22 C 9.349051 7.542897 7.643837 7.373004 7.914224 23 C 9.353263 7.728171 7.675112 7.572454 7.967353 24 C 8.460198 6.871302 6.634002 6.621774 6.903656 25 C 7.476153 5.669206 5.375665 5.256913 5.591266 26 C 3.364833 2.533672 1.531960 2.554491 3.018011 27 C 3.813627 3.608376 2.547025 3.642083 3.685916 28 C 4.477078 4.750795 3.823112 4.789882 4.676565 29 C 4.766262 5.111535 4.369257 5.147288 5.116066 30 C 4.408970 4.417571 3.863469 4.443520 4.655573 31 C 3.707927 3.128090 2.571902 3.145003 3.634878 32 H 3.139227 4.478964 5.250872 6.677304 7.695409 33 H 1.080523 2.873167 3.642862 4.917847 5.987198 34 H 4.450302 2.676363 1.936024 2.492983 3.097361 35 H 4.937394 2.750536 2.174991 1.092516 2.158085 36 H 8.175949 5.780984 5.910618 4.970444 5.692830 37 H 8.704689 6.622731 6.872109 6.341490 7.071862 38 H 10.187435 8.407639 8.607431 8.304050 8.890923 39 H 8.707243 7.319938 6.968648 7.094345 7.245131 40 H 6.922644 5.172789 4.653273 4.631991 4.823777 41 H 4.113419 3.852470 2.742404 3.884887 3.841614 42 H 5.597060 6.159432 5.452742 6.197242 6.078147 43 H 5.039134 5.094877 4.710429 5.115944 5.365344 44 H 2.723220 1.090465 2.194189 2.821420 4.242169 45 H 3.305958 1.090150 2.184313 2.747391 4.202077 46 H 6.154405 4.253607 2.807489 2.178771 1.092151 47 H 6.900737 4.733030 3.531521 2.177765 1.093043 48 H 5.943404 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764678 6.629307 5.716541 0.000000 20 C 3.609935 2.541690 1.473754 4.242862 0.000000 21 C 4.741285 3.035361 2.509815 3.726924 1.406756 22 C 5.999604 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222256 4.284517 1.432032 2.810831 24 C 5.560980 4.957976 3.775738 2.459184 2.431395 25 C 4.174382 3.775534 2.495588 3.728146 1.406034 26 C 3.890056 6.287008 5.798211 10.348261 6.808424 27 C 4.901700 7.282272 6.600912 10.589673 7.420957 28 C 6.156480 8.574788 7.954335 11.929263 8.802538 29 C 6.608738 9.035126 8.601800 12.980022 9.601042 30 C 5.900930 8.260960 8.009559 12.794396 9.144348 31 C 4.557763 6.898118 6.654464 11.547474 7.812143 32 H 6.827078 8.026714 7.150832 9.036098 7.260705 33 H 5.771862 7.664986 7.278680 11.384269 8.152470 34 H 2.456952 4.222724 3.207482 7.141225 3.816555 35 H 2.123139 4.279693 4.347405 9.832168 5.720102 36 H 3.504567 1.079784 2.215686 6.624109 2.944698 37 H 4.849465 2.745787 2.735279 4.590987 2.165670 38 H 6.886867 5.077387 4.656859 2.681029 3.413621 39 H 6.200318 5.896745 4.644282 2.681887 3.413732 40 H 3.795484 4.048443 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962927 42 H 7.672047 10.100643 9.677385 13.998315 10.670889 43 H 6.543199 8.817950 8.707718 13.685436 9.917493 44 H 3.392302 5.163197 5.033557 9.925189 6.158527 45 H 2.578590 3.966174 3.576304 8.173599 4.521103 46 H 2.783267 4.825411 4.218438 8.616974 5.116890 47 H 2.696716 4.494999 4.407334 9.461275 5.596131 48 H 3.447953 5.727107 5.426688 10.282024 6.553222 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405129 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090534 9.133844 9.085960 7.968104 6.754270 27 C 8.761974 9.672691 9.425641 8.194723 7.106218 28 C 10.146809 11.058736 10.788440 9.536119 8.470986 29 C 10.909143 11.920577 11.776683 10.578937 9.432573 30 C 10.387105 11.497919 11.516665 10.413439 9.178576 31 C 9.029675 10.163295 10.242227 9.190693 7.924884 32 H 8.055794 8.513895 8.237092 7.453725 6.934749 33 H 9.173452 10.145062 10.210597 9.304338 8.240388 34 H 5.154693 6.047581 5.888115 4.760006 3.567414 35 H 6.828248 8.100080 8.429594 7.566207 6.188083 36 H 2.935032 4.259841 5.289098 5.301223 4.302293 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879365 39 H 3.879180 3.414446 2.160838 1.084412 2.149856 40 H 3.401469 3.878401 3.399747 2.143675 1.083315 41 H 8.321317 9.117721 8.739364 7.456605 6.469396 42 H 11.985898 12.986734 12.814380 11.596232 10.471345 43 H 11.113857 12.276931 12.378978 11.321797 10.054207 44 H 7.135687 8.295638 8.604166 7.815865 6.575337 45 H 5.476661 6.575445 6.865034 6.131159 4.938237 46 H 6.474796 7.464976 7.348279 6.189491 4.957508 47 H 6.793065 7.952611 8.114451 7.149900 5.835942 48 H 7.860707 8.967076 8.972231 7.857712 6.572671 26 27 28 29 30 26 C 0.000000 27 C 1.399543 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656477 5.653910 6.473477 7.229594 7.232479 33 H 3.232650 3.783687 4.200794 4.180134 3.676896 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779042 4.058688 5.016977 5.077010 4.122691 36 H 7.340132 8.357556 9.644748 10.074244 9.255421 37 H 8.397847 9.209391 10.580710 11.229866 10.584082 38 H 10.114141 10.698601 12.086900 12.919309 12.450424 39 H 8.184948 8.227335 9.515845 10.651132 10.627136 40 H 5.930314 6.165882 7.508735 8.519780 8.357949 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167840 43 H 3.419162 3.877669 3.384730 2.167827 1.084004 44 H 2.760203 4.016384 4.958524 5.017837 4.078437 45 H 3.476330 4.508742 5.736174 6.162450 5.454881 46 H 3.342784 3.674874 4.753102 5.458092 5.239782 47 H 4.027528 4.748451 5.659263 5.980785 5.425076 48 H 2.688012 3.215825 3.950065 4.257134 3.866301 31 32 33 34 35 31 C 0.000000 32 H 6.493785 0.000000 33 H 3.162535 4.168954 0.000000 34 H 4.453316 5.066992 5.031620 0.000000 35 H 2.851005 7.157450 4.809498 3.494751 0.000000 36 H 7.895014 8.831669 8.580569 5.264211 5.222921 37 H 9.204282 8.517394 9.347459 5.687715 6.844677 38 H 11.099923 9.277402 10.984918 7.072751 8.968998 39 H 9.480558 7.494986 9.579922 5.037947 8.101091 40 H 7.162814 6.550700 7.652998 2.773006 5.645971 41 H 3.373488 5.326663 4.345484 3.191792 4.540480 42 H 3.394390 8.009368 4.944805 6.955428 6.083466 43 H 2.138563 8.014853 4.158237 6.577897 4.593033 44 H 2.828765 5.171878 2.679055 3.654745 2.567635 45 H 4.123492 4.619862 3.790083 2.566440 3.038039 46 H 4.264467 7.486277 6.338516 2.680005 3.066816 47 H 4.447392 8.651857 6.895709 3.905873 2.516135 48 H 3.083360 7.939763 5.818725 3.771222 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.310186 0.000000 38 H 4.716995 2.457376 0.000000 39 H 6.315548 4.963403 4.310263 0.000000 40 H 4.776494 4.305260 4.962671 2.472247 0.000000 41 H 8.262031 8.878815 10.165382 7.387070 5.483558 42 H 11.135757 12.312228 13.990818 11.627580 9.538587 43 H 9.763216 11.227830 13.198150 11.588056 9.275736 44 H 6.053241 7.155037 9.106970 8.324066 6.125906 45 H 4.871087 5.589624 7.398688 6.691970 4.614255 46 H 5.835726 6.908142 8.488046 6.415641 4.083640 47 H 5.385143 6.975590 8.878394 7.570182 5.186271 48 H 6.721854 8.138479 9.954203 8.123454 5.739705 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527604 0.000000 44 H 4.503323 6.018413 4.553859 0.000000 45 H 4.588611 7.221438 6.103759 1.771017 0.000000 46 H 3.520656 6.410831 6.071686 4.786197 4.435380 47 H 4.920616 6.892996 6.001886 4.921632 4.846682 48 H 3.580948 5.151878 4.559101 4.434120 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1300327577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000039 0.000000 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3698 3697. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3698 3697. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000001745 0.000001084 2 9 0.000000375 0.000001806 0.000001198 3 9 -0.000001411 -0.000000362 -0.000000582 4 8 -0.000000349 -0.000000257 -0.000000298 5 7 0.000001447 -0.000000409 0.000000378 6 7 0.000001671 -0.000001322 -0.000000250 7 7 0.000002121 -0.000001126 -0.000000084 8 7 -0.000000297 0.000000342 0.000000056 9 7 -0.000000230 -0.000003047 -0.000001775 10 6 0.000001885 -0.000001535 -0.000000558 11 6 0.000001827 -0.000000610 -0.000000044 12 6 0.000001080 0.000000522 0.000000410 13 6 0.000000036 0.000000299 0.000000344 14 6 -0.000000439 0.000001305 0.000000501 15 6 -0.000001599 0.000001227 0.000000317 16 6 -0.000000431 0.000000962 0.000000466 17 6 0.000000193 0.000001036 0.000000728 18 6 -0.000000184 0.000000372 0.000000275 19 6 -0.000000427 -0.000002349 -0.000001638 20 6 -0.000000175 -0.000000332 -0.000000227 21 6 0.000000272 -0.000000439 -0.000000100 22 6 0.000000231 -0.000001100 -0.000000529 23 6 -0.000000170 -0.000001769 -0.000000998 24 6 -0.000000639 -0.000001699 -0.000001200 25 6 -0.000000479 -0.000001033 -0.000000808 26 6 -0.000000291 0.000000601 0.000000162 27 6 -0.000000807 0.000000016 -0.000000135 28 6 -0.000000972 0.000000203 -0.000000228 29 6 -0.000000718 0.000000829 0.000000310 30 6 -0.000000292 0.000001389 0.000000778 31 6 0.000000080 0.000001192 0.000000570 32 1 0.000002158 -0.000002289 -0.000000742 33 1 0.000001850 0.000000062 0.000000505 34 1 -0.000000395 -0.000000340 -0.000000297 35 1 -0.000000146 0.000001639 0.000000970 36 1 0.000000401 0.000001276 0.000000799 37 1 0.000000730 0.000000043 0.000000191 38 1 0.000000583 -0.000001128 -0.000000550 39 1 -0.000001014 -0.000002167 -0.000001529 40 1 -0.000000916 -0.000000985 -0.000000756 41 1 -0.000000969 -0.000000488 -0.000000509 42 1 -0.000000868 0.000000906 0.000000335 43 1 -0.000000010 0.000001887 0.000001141 44 1 0.000001311 0.000000806 0.000000911 45 1 0.000001120 0.000000211 0.000000388 46 1 -0.000001832 0.000000783 -0.000000024 47 1 -0.000001734 0.000001879 0.000000580 48 1 -0.000001693 0.000001446 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003047 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000140 RMS 0.000000039 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.73D-11 DEPred=-5.83D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 7.65D-05 DXMaxT set to 6.53D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 ITU= -1 1 0 Eigenvalues --- 0.00175 0.00230 0.00233 0.00396 0.00442 Eigenvalues --- 0.00801 0.00908 0.01312 0.01405 0.01573 Eigenvalues --- 0.01736 0.01825 0.01945 0.01994 0.02019 Eigenvalues --- 0.02083 0.02093 0.02117 0.02129 0.02133 Eigenvalues --- 0.02141 0.02160 0.02165 0.02171 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02242 0.02380 Eigenvalues --- 0.02418 0.02440 0.03129 0.04351 0.04583 Eigenvalues --- 0.04781 0.05095 0.05373 0.05480 0.05550 Eigenvalues --- 0.05774 0.05884 0.06565 0.06738 0.07209 Eigenvalues --- 0.07381 0.08169 0.08325 0.09770 0.12488 Eigenvalues --- 0.14578 0.15047 0.15798 0.15923 0.15970 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16018 0.16074 0.16174 0.17105 0.18022 Eigenvalues --- 0.19057 0.19406 0.20358 0.21874 0.22022 Eigenvalues --- 0.22234 0.22473 0.23017 0.23225 0.23500 Eigenvalues --- 0.23884 0.24166 0.24645 0.24816 0.24942 Eigenvalues --- 0.24991 0.25097 0.25394 0.25745 0.26729 Eigenvalues --- 0.26827 0.28066 0.28631 0.29414 0.29756 Eigenvalues --- 0.31909 0.33476 0.34002 0.34392 0.34466 Eigenvalues --- 0.34539 0.34804 0.34909 0.35258 0.35348 Eigenvalues --- 0.35385 0.35415 0.35437 0.35480 0.35523 Eigenvalues --- 0.35733 0.35844 0.36045 0.36220 0.37142 Eigenvalues --- 0.37468 0.38916 0.40588 0.41360 0.41774 Eigenvalues --- 0.42406 0.43433 0.43682 0.44838 0.45365 Eigenvalues --- 0.45989 0.46204 0.46294 0.46835 0.47087 Eigenvalues --- 0.47434 0.48549 0.48817 0.49685 0.50003 Eigenvalues --- 0.51309 0.51809 0.52533 0.54156 0.57580 Eigenvalues --- 0.63410 0.65174 1.25572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.07913299D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54395 0.45186 0.01291 -0.03378 0.02507 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93213 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10380 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11463 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11412 0.00000 0.00000 0.00000 0.00000 -3.11411 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83428 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93358 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02889 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00000 0.00000 2.59620 D16 0.55919 0.00000 0.00000 0.00000 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13443 0.00000 0.00000 0.00000 0.00000 3.13443 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10892 0.00000 0.00000 0.00000 0.00000 -1.10892 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13450 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03171 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03189 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08054 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01025 0.00000 0.00000 0.00000 0.00000 1.01025 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35921 0.00000 0.00001 0.00000 0.00000 2.35922 D64 -0.81320 0.00000 0.00001 0.00000 0.00000 -0.81320 D65 -1.76537 0.00000 0.00001 0.00000 0.00000 -1.76537 D66 1.34540 0.00000 0.00001 0.00000 0.00000 1.34540 D67 0.30018 0.00000 0.00000 0.00000 0.00000 0.30018 D68 -2.87224 0.00000 0.00001 0.00000 0.00000 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88448 0.00000 -0.00002 0.00000 -0.00002 2.88445 D74 -0.25916 0.00000 -0.00002 0.00000 -0.00002 -0.25918 D75 -0.27119 0.00000 -0.00002 0.00000 -0.00002 -0.27121 D76 2.86837 0.00000 -0.00002 0.00000 -0.00002 2.86834 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13949 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11825 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13813 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.803124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977909 7.977717 6.706185 2 9 0 -1.995700 10.822491 2.785518 3 9 0 2.383724 9.345039 -0.087428 4 8 0 1.104315 8.428032 4.465182 5 7 0 1.121644 11.242653 5.079158 6 7 0 2.158456 10.967676 5.918157 7 7 0 2.671889 12.718040 4.566135 8 7 0 -0.489941 7.369553 6.504215 9 7 0 3.757779 4.168100 12.010430 10 6 0 3.056224 11.877350 5.568720 11 6 0 1.450818 12.285345 4.285615 12 6 0 -0.096525 10.449031 5.108063 13 6 0 -0.042846 9.199614 4.170571 14 6 0 -1.346506 8.337782 4.378281 15 6 0 -1.369972 7.105162 3.450378 16 6 0 -1.470669 7.888503 5.815471 17 6 0 -2.190703 7.268332 8.069657 18 6 0 -0.869935 7.017203 7.790071 19 6 0 2.975154 4.652677 11.297653 20 6 0 0.118683 6.416532 8.703185 21 6 0 -0.125672 6.327800 10.085711 22 6 0 0.803645 5.748861 10.938425 23 6 0 2.011740 5.248193 10.421350 24 6 0 2.271020 5.337888 9.043265 25 6 0 1.332046 5.916223 8.198828 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191220 9.286351 1.944162 28 6 0 1.294334 9.711485 0.625698 29 6 0 0.324745 10.495480 0.014129 30 6 0 -0.790912 10.863992 0.765188 31 6 0 -0.891310 10.438708 2.082645 32 1 0 4.018416 11.940648 6.058570 33 1 0 0.781207 12.691815 3.541349 34 1 0 0.934212 7.988424 5.322336 35 1 0 -2.205557 8.970462 4.143041 36 1 0 -2.741356 7.062531 8.975394 37 1 0 -1.042265 6.728386 10.504593 38 1 0 0.605051 5.688763 12.002671 39 1 0 3.201971 4.952567 8.642255 40 1 0 1.530877 5.977074 7.135656 41 1 0 1.969241 8.675791 2.382305 42 1 0 0.441422 10.806744 -1.017397 43 1 0 -1.581318 11.474247 0.343392 44 1 0 -0.934289 11.091346 4.834759 45 1 0 -0.228873 10.124895 6.140462 46 1 0 -0.489462 6.482505 3.622990 47 1 0 -2.264012 6.505732 3.640425 48 1 0 -1.380945 7.411258 2.401885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942580 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678614 4.262018 4.817057 0.000000 5 N 5.487564 3.892963 5.646892 2.880861 0.000000 6 N 5.995256 5.204952 6.225009 3.110007 1.361804 7 N 7.679238 5.343229 5.754634 4.568550 2.200731 8 N 2.569171 5.293278 7.457228 2.796370 4.430451 9 N 9.381774 12.746860 13.230529 9.061935 10.248953 10 C 7.274045 5.863522 6.233527 4.114067 2.094066 11 C 6.635393 4.033451 5.351561 3.877005 1.351026 12 C 4.118709 3.023336 5.862044 2.437160 1.454169 13 C 4.066567 2.892359 4.903054 1.413546 2.521027 14 C 2.865355 3.021941 5.905230 2.454021 3.875728 15 C 3.734581 3.827807 5.623464 2.983607 5.097049 16 C 1.753027 4.250242 7.198754 2.957180 4.302623 17 C 1.726840 6.371201 9.579986 5.019391 5.975780 18 C 2.557528 6.386948 8.835162 4.116186 5.400913 19 C 8.220489 11.628949 12.328346 8.027205 9.248403 20 C 4.001774 7.674756 9.538419 4.793566 6.118084 21 C 4.720030 8.774513 10.903832 6.124883 7.125809 22 C 6.097525 10.002397 11.704639 7.012221 8.038276 23 C 6.793331 10.268316 11.285253 6.812543 8.078665 24 C 6.323124 9.351212 9.971936 5.645267 7.204266 25 C 5.005342 8.028031 9.029111 4.505681 6.176363 26 C 5.299960 2.383922 3.638653 2.370889 3.040228 27 C 6.463050 3.636490 2.356452 2.664546 3.695965 28 C 7.630880 4.089435 1.352628 4.052776 4.712494 29 C 7.875930 3.629325 2.360768 4.969300 5.181490 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638040 1.364184 4.078133 3.701597 3.698298 32 H 8.066771 6.937777 6.868966 4.834185 3.136516 33 H 6.809542 3.431744 5.190085 4.374667 2.140287 34 H 4.149680 4.801225 5.762554 0.978215 3.268680 35 H 2.855132 2.305845 6.252893 3.369459 4.136355 36 H 2.458218 7.280650 10.658847 6.082417 6.897597 37 H 4.442460 8.789474 11.435698 6.631070 7.382171 38 H 6.791883 10.866231 12.755490 8.035335 8.890871 39 H 7.147784 9.786377 9.806667 5.824685 7.522539 40 H 4.951381 7.405304 8.015203 3.649738 5.667714 41 H 6.607385 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602683 6.013017 6.149854 43 H 7.393329 2.561342 4.521138 5.786294 5.457758 44 H 4.168130 2.323417 6.187626 3.374276 2.075930 45 H 3.533782 3.855382 6.798562 2.731904 2.049304 46 H 4.234869 4.669646 5.496954 2.652262 5.232122 47 H 3.474950 4.408771 6.600000 3.964983 5.997587 48 H 4.625815 3.487349 4.910084 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505991 6.508428 0.000000 9 N 9.268649 11.388510 7.655771 0.000000 10 C 1.324991 1.363690 5.811254 10.070767 0.000000 11 C 2.214090 1.325493 5.731818 11.440476 2.095268 12 C 2.451568 3.620249 3.403998 10.096951 3.491723 13 C 3.320516 4.461567 2.999152 10.061027 4.327739 14 C 4.644601 5.947221 2.488124 10.084129 5.773190 15 C 5.784354 7.006137 3.189087 10.401666 6.844879 16 C 4.760504 6.484293 1.305949 8.919393 6.038588 17 C 6.101580 8.100542 2.313751 7.779818 7.418085 18 C 5.318030 7.445657 1.386352 6.880738 6.630999 19 C 8.335778 10.509776 6.508868 1.164202 9.220800 20 C 5.712265 7.958835 2.472680 5.407063 6.947990 21 C 6.641852 8.895350 3.747674 4.842524 7.831040 22 C 7.367132 9.626311 4.895123 3.517799 8.453770 23 C 7.280986 9.514093 5.109063 2.596233 8.281588 24 C 6.439991 8.641298 4.265835 3.518938 7.446716 25 C 5.603712 7.826644 2.881583 4.844422 6.739829 26 C 4.044758 4.427060 4.461441 11.404381 4.691634 27 C 4.422108 4.565481 5.224413 11.580737 4.830004 28 C 5.507708 5.144325 6.574590 12.899992 5.677032 29 C 6.200243 5.582976 7.249576 13.990451 6.342242 30 C 5.938233 5.465865 6.725929 13.855722 6.237088 31 C 4.928695 4.905045 5.397323 12.629152 5.459436 32 H 2.103768 2.155188 6.435743 9.793114 1.081560 33 H 3.243253 2.150710 6.222609 12.378976 3.154250 34 H 3.275625 5.095158 1.951423 8.203536 4.437048 35 H 5.117080 6.165454 3.328872 10.978154 6.178099 36 H 6.971730 8.984964 3.357061 7.734852 8.270421 37 H 7.017948 9.216083 4.088910 5.644735 8.226317 38 H 8.203737 10.439570 5.852955 3.500310 9.257569 39 H 6.685145 8.786257 4.903392 3.502701 7.577631 40 H 5.175159 7.303765 2.534053 5.656403 6.292475 41 H 4.217913 4.647860 4.974331 10.780489 4.645940 42 H 7.146748 6.309030 8.322041 14.993135 7.166612 43 H 6.732052 6.121139 7.483004 14.765009 6.998096 44 H 3.279347 3.965200 4.103203 11.019850 4.132880 45 H 2.541464 4.197300 2.791484 9.264628 3.766942 46 H 5.691751 7.054471 3.014683 9.682184 6.742560 47 H 6.682457 7.988294 3.477759 10.572771 7.802405 48 H 6.126960 7.019358 4.198182 11.368759 7.047219 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542319 1.510888 2.493478 17 C 7.262924 4.824258 4.852423 3.934799 4.694461 18 C 6.739467 4.423660 4.306712 3.689357 4.369292 19 C 10.476159 9.019089 8.976540 8.951785 9.299169 20 C 7.465419 5.406687 5.321300 4.954066 5.502935 21 C 8.462788 6.462382 6.575946 6.172943 6.795604 22 C 9.349028 7.542879 7.643827 7.373001 7.914229 23 C 9.353255 7.728164 7.675109 7.572454 7.967356 24 C 8.460208 6.871307 6.634007 6.621777 6.903656 25 C 7.476166 5.669214 5.375671 5.256916 5.591266 26 C 3.364832 2.533672 1.531961 2.554491 3.018011 27 C 3.813628 3.608376 2.547025 3.642083 3.685915 28 C 4.477079 4.750795 3.823112 4.789882 4.676564 29 C 4.766262 5.111535 4.369257 5.147287 5.116066 30 C 4.408968 4.417571 3.863469 4.443519 4.655573 31 C 3.707925 3.128090 2.571902 3.145003 3.634879 32 H 3.139227 4.478964 5.250872 6.677304 7.695409 33 H 1.080523 2.873167 3.642863 4.917847 5.987198 34 H 4.450303 2.676363 1.936023 2.492982 3.097360 35 H 4.937393 2.750536 2.174991 1.092515 2.158085 36 H 8.175949 5.780983 5.910618 4.970445 5.692831 37 H 8.704651 6.622700 6.872092 6.341484 7.071867 38 H 10.187402 8.407614 8.607417 8.304047 8.890929 39 H 8.707266 7.319952 6.968659 7.094349 7.245130 40 H 6.922675 5.172811 4.653290 4.631997 4.823773 41 H 4.113420 3.852470 2.742404 3.884887 3.841614 42 H 5.597059 6.159432 5.452742 6.197242 6.078147 43 H 5.039132 5.094876 4.710429 5.115943 5.365345 44 H 2.723220 1.090465 2.194189 2.821420 4.242169 45 H 3.305958 1.090150 2.184313 2.747391 4.202077 46 H 6.154406 4.253607 2.807489 2.178771 1.092151 47 H 6.900736 4.733030 3.531521 2.177765 1.093043 48 H 5.943403 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609935 2.541689 1.473754 4.242862 0.000000 21 C 4.741283 3.035363 2.509815 3.726924 1.406756 22 C 5.999602 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222255 4.284516 1.432031 2.810831 24 C 5.560982 4.957973 3.775738 2.459184 2.431395 25 C 4.174385 3.775532 2.495588 3.728146 1.406035 26 C 3.890056 6.287008 5.798210 10.348260 6.808422 27 C 4.901700 7.282272 6.600912 10.589672 7.420956 28 C 6.156480 8.574788 7.954335 11.929263 8.802537 29 C 6.608738 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009557 12.794394 9.144346 31 C 4.557762 6.898117 6.654462 11.547471 7.812141 32 H 6.827080 8.026715 7.150830 9.036090 7.260700 33 H 5.771861 7.664984 7.278676 11.384262 8.152464 34 H 2.456953 4.222724 3.207480 7.141224 3.816553 35 H 2.123139 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079784 2.215686 6.624106 2.944696 37 H 4.849460 2.745790 2.735278 4.590988 2.165669 38 H 6.886865 5.077389 4.656859 2.681029 3.413621 39 H 6.200321 5.896742 4.644282 2.681887 3.413732 40 H 3.795488 4.048440 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962926 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543199 8.817949 8.707716 13.685433 9.917491 44 H 3.392301 5.163195 5.033552 9.925181 6.158520 45 H 2.578590 3.966172 3.576299 8.173591 4.521096 46 H 2.783266 4.825411 4.218439 8.616977 5.116892 47 H 2.696716 4.495001 4.407337 9.461280 5.596136 48 H 3.447953 5.727108 5.426689 10.282026 6.553224 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405130 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090524 9.133835 9.085958 7.968110 6.754277 27 C 8.761966 9.672684 9.425640 8.194730 7.106226 28 C 10.146802 11.058729 10.788440 9.536126 8.470993 29 C 10.909134 11.920570 11.776682 10.578944 9.432580 30 C 10.387095 11.497910 11.516663 10.413444 9.178583 31 C 9.029665 10.163286 10.242224 9.190698 7.924890 32 H 8.055768 8.513869 8.237084 7.453740 6.934767 33 H 9.173429 10.145041 10.210590 9.304347 8.240400 34 H 5.154685 6.047574 5.888113 4.760012 3.567422 35 H 6.828244 8.100077 8.429593 7.566210 6.188087 36 H 2.935036 4.259842 5.289096 5.301218 4.302288 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321310 9.117715 8.739364 7.456612 6.469403 42 H 11.985890 12.986727 12.814380 11.596238 10.471352 43 H 11.113847 12.276922 12.378976 11.321802 10.054212 44 H 7.135667 8.295620 8.604158 7.815869 6.575343 45 H 5.476639 6.575425 6.865025 6.131164 4.938245 46 H 6.474801 7.464982 7.348282 6.189491 4.957506 47 H 6.793076 7.952621 8.114457 7.149899 5.835940 48 H 7.860711 8.967079 8.972234 7.857712 6.572671 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656476 5.653909 6.473476 7.229591 7.232476 33 H 3.232651 3.783689 4.200796 4.180134 3.676895 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779041 4.058687 5.016976 5.077009 4.122689 36 H 7.340132 8.357557 9.644748 10.074244 9.255421 37 H 8.397831 9.209377 10.580696 11.229851 10.584065 38 H 10.114129 10.698590 12.086890 12.919297 12.450411 39 H 8.184959 8.227348 9.515859 10.651145 10.627147 40 H 5.930330 6.165898 7.508750 8.519795 8.357963 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167840 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760204 4.016385 4.958525 5.017838 4.078438 45 H 3.476330 4.508742 5.736174 6.162450 5.454881 46 H 3.342785 3.674875 4.753104 5.458093 5.239784 47 H 4.027528 4.748450 5.659262 5.980784 5.425076 48 H 2.688011 3.215823 3.950064 4.257134 3.866302 31 32 33 34 35 31 C 0.000000 32 H 6.493783 0.000000 33 H 3.162533 4.168954 0.000000 34 H 4.453316 5.066994 5.031621 0.000000 35 H 2.851004 7.157450 4.809497 3.494750 0.000000 36 H 7.895014 8.831671 8.580568 5.264210 5.222922 37 H 9.204265 8.517352 9.347423 5.687701 6.844669 38 H 11.099910 9.277363 10.984887 7.072741 8.968993 39 H 9.480569 7.495018 9.579943 5.037958 8.101096 40 H 7.162828 6.550739 7.653026 2.773026 5.645977 41 H 3.373488 5.326663 4.345486 3.191793 4.540479 42 H 3.394390 8.009365 4.944806 6.955428 6.083465 43 H 2.138562 8.014849 4.158235 6.577897 4.593032 44 H 2.828766 5.171877 2.679055 3.654744 2.567635 45 H 4.123492 4.619862 3.790083 2.566438 3.038040 46 H 4.264469 7.486277 6.338517 2.680004 3.066816 47 H 4.447392 8.651858 6.895709 3.905872 2.516135 48 H 3.083361 7.939762 5.818725 3.771221 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310198 0.000000 38 H 4.716999 2.457377 0.000000 39 H 6.315541 4.963403 4.310263 0.000000 40 H 4.776487 4.305260 4.962672 2.472247 0.000000 41 H 8.262031 8.878802 10.165372 7.387084 5.483574 42 H 11.135757 12.312213 13.990807 11.627592 9.538601 43 H 9.763215 11.227812 13.198136 11.588066 9.275749 44 H 6.053240 7.155006 9.106944 8.324079 6.125925 45 H 4.871087 5.589590 7.398661 6.691983 4.614278 46 H 5.835725 6.908148 8.488053 6.415638 4.083633 47 H 5.385144 6.975604 8.878408 7.570178 5.186262 48 H 6.721856 8.138482 9.954208 8.123454 5.739702 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527604 0.000000 44 H 4.503323 6.018414 4.553859 0.000000 45 H 4.588611 7.221438 6.103759 1.771017 0.000000 46 H 3.520657 6.410833 6.071688 4.786197 4.435379 47 H 4.920615 6.892995 6.001886 4.921632 4.846682 48 H 3.580946 5.151878 4.559103 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1301529353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.000020 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2150 332. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2957 920. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000001730 0.000001132 2 9 0.000000390 0.000001800 0.000001166 3 9 -0.000001423 -0.000000362 -0.000000567 4 8 -0.000000354 -0.000000296 -0.000000246 5 7 0.000001407 -0.000000509 0.000000266 6 7 0.000001592 -0.000001132 -0.000000296 7 7 0.000002243 -0.000001221 -0.000000121 8 7 -0.000000183 0.000000231 0.000000159 9 7 -0.000000219 -0.000003061 -0.000001762 10 6 0.000001975 -0.000001578 -0.000000467 11 6 0.000001786 -0.000000503 0.000000110 12 6 0.000001097 0.000000440 0.000000425 13 6 -0.000000035 0.000000382 0.000000239 14 6 -0.000000513 0.000001155 0.000000469 15 6 -0.000001528 0.000001263 0.000000339 16 6 -0.000000448 0.000001096 0.000000419 17 6 0.000000314 0.000001049 0.000000607 18 6 -0.000000259 0.000000365 0.000000434 19 6 -0.000000340 -0.000002385 -0.000001554 20 6 -0.000000180 -0.000000320 -0.000000352 21 6 0.000000282 -0.000000414 -0.000000225 22 6 0.000000210 -0.000001115 -0.000000500 23 6 -0.000000205 -0.000001750 -0.000001073 24 6 -0.000000603 -0.000001683 -0.000001223 25 6 -0.000000605 -0.000000989 -0.000000706 26 6 -0.000000384 0.000000650 0.000000203 27 6 -0.000000790 0.000000026 -0.000000125 28 6 -0.000000901 0.000000172 -0.000000249 29 6 -0.000000785 0.000000857 0.000000350 30 6 -0.000000278 0.000001367 0.000000804 31 6 0.000000071 0.000001197 0.000000585 32 1 0.000002188 -0.000002270 -0.000000745 33 1 0.000001781 0.000000052 0.000000480 34 1 -0.000000330 -0.000000344 -0.000000287 35 1 -0.000000171 0.000001661 0.000000968 36 1 0.000000384 0.000001283 0.000000776 37 1 0.000000692 0.000000018 0.000000199 38 1 0.000000581 -0.000001165 -0.000000543 39 1 -0.000001016 -0.000002143 -0.000001509 40 1 -0.000000907 -0.000000948 -0.000000792 41 1 -0.000000944 -0.000000515 -0.000000524 42 1 -0.000000868 0.000000908 0.000000310 43 1 0.000000002 0.000001880 0.000001122 44 1 0.000001293 0.000000818 0.000000859 45 1 0.000001156 0.000000214 0.000000423 46 1 -0.000001833 0.000000768 -0.000000033 47 1 -0.000001785 0.000001847 0.000000594 48 1 -0.000001700 0.000001473 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000207 RMS 0.000000036 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= 5.14D-11 DEPred=-3.80D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 ITU= 1 -1 1 0 Eigenvalues --- 0.00063 0.00224 0.00234 0.00397 0.00457 Eigenvalues --- 0.00793 0.00905 0.01304 0.01429 0.01572 Eigenvalues --- 0.01736 0.01826 0.01903 0.01995 0.02021 Eigenvalues --- 0.02083 0.02087 0.02114 0.02128 0.02135 Eigenvalues --- 0.02140 0.02163 0.02164 0.02174 0.02188 Eigenvalues --- 0.02196 0.02216 0.02229 0.02246 0.02349 Eigenvalues --- 0.02421 0.02444 0.03136 0.04354 0.04680 Eigenvalues --- 0.04857 0.05144 0.05274 0.05526 0.05571 Eigenvalues --- 0.05671 0.05929 0.06571 0.06857 0.07220 Eigenvalues --- 0.07423 0.08289 0.08329 0.09763 0.12300 Eigenvalues --- 0.14732 0.15400 0.15852 0.15931 0.15975 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16011 Eigenvalues --- 0.16035 0.16037 0.16351 0.17187 0.18051 Eigenvalues --- 0.19055 0.20024 0.20432 0.21986 0.22142 Eigenvalues --- 0.22812 0.22863 0.23091 0.23212 0.23787 Eigenvalues --- 0.23895 0.24141 0.24596 0.24766 0.24991 Eigenvalues --- 0.25067 0.25081 0.25579 0.25734 0.26826 Eigenvalues --- 0.26917 0.28012 0.28488 0.29478 0.29698 Eigenvalues --- 0.32040 0.33632 0.34043 0.34326 0.34496 Eigenvalues --- 0.34581 0.34792 0.34946 0.35345 0.35383 Eigenvalues --- 0.35397 0.35408 0.35464 0.35487 0.35671 Eigenvalues --- 0.35810 0.35930 0.36084 0.36465 0.36934 Eigenvalues --- 0.38000 0.39485 0.40825 0.41326 0.41906 Eigenvalues --- 0.42413 0.43396 0.44793 0.44942 0.45201 Eigenvalues --- 0.45980 0.46188 0.46274 0.46947 0.47338 Eigenvalues --- 0.48121 0.48375 0.49216 0.49728 0.51186 Eigenvalues --- 0.51865 0.52166 0.54013 0.55291 0.57805 Eigenvalues --- 0.64683 0.66519 1.28046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.52148714D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.52194 0.46966 -0.08130 0.07013 0.01957 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11411 0.00000 0.00000 0.00000 0.00000 -3.11412 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83428 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93358 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02889 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00000 0.00000 2.59620 D16 0.55919 0.00000 0.00000 0.00000 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13443 0.00000 0.00000 0.00000 0.00000 3.13442 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13493 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10892 0.00000 0.00000 0.00000 0.00000 -1.10892 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13450 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01025 0.00000 0.00000 0.00000 0.00000 1.01026 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00000 0.00000 0.00000 2.35922 D64 -0.81320 0.00000 0.00000 0.00000 0.00000 -0.81320 D65 -1.76537 0.00000 0.00000 0.00000 0.00000 -1.76537 D66 1.34540 0.00000 0.00000 0.00000 0.00000 1.34540 D67 0.30018 0.00000 0.00000 0.00000 0.00000 0.30018 D68 -2.87224 0.00000 0.00000 0.00000 0.00000 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88445 0.00000 0.00001 0.00000 0.00001 2.88446 D74 -0.25918 0.00000 0.00001 0.00000 0.00001 -0.25917 D75 -0.27121 0.00000 0.00001 0.00000 0.00001 -0.27120 D76 2.86834 0.00000 0.00001 0.00000 0.00001 2.86836 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01443 0.00000 0.00000 0.00000 0.00000 0.01442 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.826179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977909 7.977719 6.706186 2 9 0 -1.995700 10.822492 2.785518 3 9 0 2.383722 9.345036 -0.087429 4 8 0 1.104315 8.428032 4.465182 5 7 0 1.121647 11.242653 5.079157 6 7 0 2.158459 10.967675 5.918155 7 7 0 2.671892 12.718038 4.566132 8 7 0 -0.489942 7.369555 6.504216 9 7 0 3.757779 4.168100 12.010430 10 6 0 3.056228 11.877348 5.568717 11 6 0 1.450821 12.285344 4.285613 12 6 0 -0.096523 10.449032 5.108063 13 6 0 -0.042846 9.199615 4.170571 14 6 0 -1.346506 8.337784 4.378283 15 6 0 -1.369973 7.105163 3.450379 16 6 0 -1.470669 7.888505 5.815473 17 6 0 -2.190703 7.268333 8.069658 18 6 0 -0.869935 7.017205 7.790072 19 6 0 2.975154 4.652676 11.297653 20 6 0 0.118682 6.416532 8.703186 21 6 0 -0.125678 6.327787 10.085711 22 6 0 0.803639 5.748849 10.938424 23 6 0 2.011739 5.248193 10.421350 24 6 0 2.271025 5.337901 9.043268 25 6 0 1.332051 5.916236 8.198831 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191218 9.286349 1.944161 28 6 0 1.294332 9.711482 0.625697 29 6 0 0.324743 10.495478 0.014128 30 6 0 -0.790912 10.863991 0.765188 31 6 0 -0.891310 10.438708 2.082645 32 1 0 4.018420 11.940645 6.058566 33 1 0 0.781209 12.691815 3.541347 34 1 0 0.934212 7.988424 5.322336 35 1 0 -2.205557 8.970464 4.143042 36 1 0 -2.741357 7.062532 8.975395 37 1 0 -1.042276 6.728363 10.504592 38 1 0 0.605040 5.688740 12.002668 39 1 0 3.201980 4.952589 8.642259 40 1 0 1.530887 5.977096 7.135660 41 1 0 1.969239 8.675790 2.382304 42 1 0 0.441420 10.806741 -1.017398 43 1 0 -1.581319 11.474246 0.343392 44 1 0 -0.934287 11.091348 4.834759 45 1 0 -0.228871 10.124897 6.140462 46 1 0 -0.489464 6.482505 3.622992 47 1 0 -2.264014 6.505734 3.640427 48 1 0 -1.380947 7.411259 2.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942581 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678615 4.262018 4.817057 0.000000 5 N 5.487566 3.892964 5.646893 2.880860 0.000000 6 N 5.995257 5.204952 6.225009 3.110006 1.361804 7 N 7.679240 5.343229 5.754634 4.568549 2.200731 8 N 2.569171 5.293279 7.457228 2.796371 4.430451 9 N 9.381775 12.746861 13.230529 9.061935 10.248953 10 C 7.274047 5.863522 6.233527 4.114065 2.094066 11 C 6.635394 4.033451 5.351562 3.877005 1.351026 12 C 4.118710 3.023336 5.862044 2.437160 1.454169 13 C 4.066568 2.892359 4.903055 1.413546 2.521026 14 C 2.865355 3.021941 5.905229 2.454021 3.875728 15 C 3.734581 3.827808 5.623463 2.983607 5.097049 16 C 1.753027 4.250243 7.198754 2.957181 4.302624 17 C 1.726840 6.371201 9.579986 5.019392 5.975782 18 C 2.557528 6.386949 8.835163 4.116187 5.400914 19 C 8.220489 11.628949 12.328346 8.027205 9.248404 20 C 4.001774 7.674757 9.538420 4.793567 6.118085 21 C 4.720030 8.774518 10.903836 6.124888 7.125819 22 C 6.097525 10.002401 11.704643 7.012225 8.038285 23 C 6.793332 10.268316 11.285253 6.812543 8.078666 24 C 6.323124 9.351209 9.971933 5.645263 7.204258 25 C 5.005343 8.028028 9.029108 4.505676 6.176354 26 C 5.299960 2.383922 3.638653 2.370889 3.040228 27 C 6.463050 3.636490 2.356452 2.664546 3.695966 28 C 7.630880 4.089435 1.352628 4.052776 4.712495 29 C 7.875930 3.629324 2.360768 4.969300 5.181491 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638041 1.364184 4.078133 3.701597 3.698298 32 H 8.066773 6.937777 6.868965 4.834183 3.136515 33 H 6.809543 3.431744 5.190086 4.374667 2.140287 34 H 4.149681 4.801226 5.762554 0.978215 3.268680 35 H 2.855132 2.305845 6.252893 3.369459 4.136355 36 H 2.458217 7.280651 10.658848 6.082418 6.897599 37 H 4.442460 8.789483 11.435704 6.631078 7.382189 38 H 6.791883 10.866237 12.755495 8.035341 8.890885 39 H 7.147784 9.786371 9.806660 5.824678 7.522525 40 H 4.951382 7.405296 8.015196 3.649727 5.667696 41 H 6.607385 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602683 6.013017 6.149855 43 H 7.393329 2.561342 4.521138 5.786294 5.457759 44 H 4.168131 2.323418 6.187627 3.374276 2.075930 45 H 3.533784 3.855383 6.798563 2.731904 2.049304 46 H 4.234869 4.669646 5.496953 2.652262 5.232122 47 H 3.474949 4.408771 6.599999 3.964983 5.997587 48 H 4.625815 3.487349 4.910083 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505992 6.508428 0.000000 9 N 9.268649 11.388511 7.655771 0.000000 10 C 1.324991 1.363690 5.811255 10.070768 0.000000 11 C 2.214090 1.325493 5.731818 11.440477 2.095268 12 C 2.451568 3.620249 3.403998 10.096951 3.491723 13 C 3.320516 4.461566 2.999152 10.061028 4.327739 14 C 4.644600 5.947221 2.488124 10.084129 5.773189 15 C 5.784354 7.006136 3.189087 10.401666 6.844878 16 C 4.760504 6.484293 1.305949 8.919393 6.038589 17 C 6.101582 8.100544 2.313751 7.779818 7.418087 18 C 5.318032 7.445659 1.386352 6.880738 6.631001 19 C 8.335778 10.509777 6.508867 1.164202 9.220801 20 C 5.712266 7.958837 2.472680 5.407063 6.947992 21 C 6.641864 8.895362 3.747675 4.842524 7.831053 22 C 7.367142 9.626322 4.895124 3.517799 8.453782 23 C 7.280987 9.514094 5.109063 2.596233 8.281589 24 C 6.439981 8.641288 4.265834 3.518938 7.446705 25 C 5.603702 7.826634 2.881581 4.844422 6.739818 26 C 4.044758 4.427059 4.461442 11.404381 4.691633 27 C 4.422107 4.565480 5.224414 11.580737 4.830004 28 C 5.507708 5.144325 6.574590 12.899992 5.677032 29 C 6.200243 5.582976 7.249576 13.990451 6.342242 30 C 5.938233 5.465865 6.725929 13.855722 6.237089 31 C 4.928695 4.905045 5.397323 12.629152 5.459436 32 H 2.103768 2.155188 6.435744 9.793114 1.081560 33 H 3.243253 2.150710 6.222609 12.378976 3.154250 34 H 3.275624 5.095157 1.951423 8.203536 4.437047 35 H 5.117080 6.165454 3.328872 10.978154 6.178099 36 H 6.971732 8.984966 3.357061 7.734853 8.270423 37 H 7.017968 9.216104 4.088912 5.644734 8.226339 38 H 8.203753 10.439587 5.852956 3.500310 9.257588 39 H 6.685128 8.786239 4.903390 3.502701 7.577611 40 H 5.175137 7.303744 2.534050 5.656403 6.292452 41 H 4.217912 4.647859 4.974332 10.780489 4.645939 42 H 7.146749 6.309031 8.322041 14.993135 7.166612 43 H 6.732053 6.121140 7.483004 14.765009 6.998096 44 H 3.279347 3.965200 4.103203 11.019850 4.132880 45 H 2.541464 4.197300 2.791484 9.264628 3.766942 46 H 5.691750 7.054471 3.014683 9.682183 6.742560 47 H 6.682457 7.988293 3.477759 10.572770 7.802405 48 H 6.126959 7.019357 4.198182 11.368759 7.047218 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542320 1.510888 2.493478 17 C 7.262926 4.824260 4.852424 3.934799 4.694461 18 C 6.739468 4.423661 4.306713 3.689357 4.369291 19 C 10.476159 9.019089 8.976540 8.951785 9.299168 20 C 7.465420 5.406688 5.321300 4.954067 5.502935 21 C 8.462799 6.462390 6.575951 6.172944 6.795602 22 C 9.349038 7.542886 7.643831 7.373002 7.914227 23 C 9.353256 7.728165 7.675109 7.572454 7.967356 24 C 8.460199 6.871301 6.634004 6.621776 6.903657 25 C 7.476157 5.669207 5.375667 5.256914 5.591268 26 C 3.364832 2.533672 1.531961 2.554491 3.018011 27 C 3.813628 3.608377 2.547025 3.642083 3.685915 28 C 4.477079 4.750796 3.823112 4.789882 4.676564 29 C 4.766262 5.111536 4.369257 5.147287 5.116065 30 C 4.408969 4.417571 3.863469 4.443519 4.655572 31 C 3.707925 3.128090 2.571903 3.145003 3.634879 32 H 3.139227 4.478964 5.250871 6.677304 7.695408 33 H 1.080523 2.873167 3.642863 4.917847 5.987198 34 H 4.450303 2.676363 1.936023 2.492983 3.097360 35 H 4.937393 2.750537 2.174991 1.092515 2.158085 36 H 8.175951 5.780985 5.910619 4.970444 5.692830 37 H 8.704669 6.622715 6.872100 6.341487 7.071865 38 H 10.187417 8.407625 8.607424 8.304048 8.890927 39 H 8.707251 7.319942 6.968652 7.094347 7.245132 40 H 6.922656 5.172797 4.653280 4.631994 4.823776 41 H 4.113420 3.852470 2.742404 3.884886 3.841613 42 H 5.597060 6.159433 5.452742 6.197241 6.078146 43 H 5.039132 5.094877 4.710429 5.115943 5.365344 44 H 2.723220 1.090465 2.194189 2.821420 4.242170 45 H 3.305958 1.090150 2.184313 2.747391 4.202077 46 H 6.154405 4.253607 2.807489 2.178771 1.092151 47 H 6.900736 4.733030 3.531520 2.177765 1.093043 48 H 5.943403 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609935 2.541690 1.473754 4.242862 0.000000 21 C 4.741284 3.035362 2.509815 3.726924 1.406756 22 C 5.999603 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222255 4.284516 1.432031 2.810831 24 C 5.560982 4.957974 3.775738 2.459184 2.431395 25 C 4.174384 3.775533 2.495588 3.728146 1.406035 26 C 3.890057 6.287008 5.798211 10.348260 6.808423 27 C 4.901700 7.282272 6.600912 10.589672 7.420957 28 C 6.156480 8.574789 7.954335 11.929263 8.802538 29 C 6.608738 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009558 12.794394 9.144347 31 C 4.557763 6.898118 6.654463 11.547471 7.812142 32 H 6.827081 8.026718 7.150832 9.036091 7.260702 33 H 5.771862 7.664986 7.278677 11.384262 8.152466 34 H 2.456953 4.222725 3.207481 7.141224 3.816553 35 H 2.123139 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079784 2.215686 6.624107 2.944697 37 H 4.849462 2.745788 2.735278 4.590988 2.165669 38 H 6.886866 5.077388 4.656859 2.681029 3.413621 39 H 6.200320 5.896743 4.644282 2.681887 3.413732 40 H 3.795486 4.048442 2.697041 4.600237 2.155125 41 H 4.923356 7.185544 6.328963 9.832637 6.962927 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543198 8.817949 8.707716 13.685434 9.917491 44 H 3.392302 5.163196 5.033553 9.925181 6.158521 45 H 2.578590 3.966174 3.576301 8.173591 4.521097 46 H 2.783266 4.825410 4.218438 8.616977 5.116891 47 H 2.696716 4.495000 4.407336 9.461280 5.596135 48 H 3.447953 5.727108 5.426689 10.282026 6.553224 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405130 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090529 9.133839 9.085958 7.968106 6.754273 27 C 8.761971 9.672688 9.425641 8.194726 7.106222 28 C 10.146806 11.058733 10.788440 9.536122 8.470990 29 C 10.909138 11.920574 11.776682 10.578940 9.432576 30 C 10.387099 11.497914 11.516663 10.413441 9.178579 31 C 9.029669 10.163290 10.242225 9.190695 7.924887 32 H 8.055782 8.513881 8.237086 7.453728 6.934755 33 H 9.173439 10.145049 10.210591 9.304339 8.240391 34 H 5.154689 6.047577 5.888114 4.760008 3.567417 35 H 6.828246 8.100079 8.429593 7.566208 6.188085 36 H 2.935034 4.259841 5.289096 5.301220 4.302290 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321314 9.117719 8.739364 7.456608 6.469399 42 H 11.985894 12.986730 12.814380 11.596235 10.471349 43 H 11.113851 12.276925 12.378976 11.321798 10.054209 44 H 7.135674 8.295626 8.604158 7.815864 6.575337 45 H 5.476648 6.575432 6.865026 6.131157 4.938237 46 H 6.474798 7.464980 7.348281 6.189492 4.957508 47 H 6.793072 7.952618 8.114456 7.149902 5.835944 48 H 7.860710 8.967078 8.972233 7.857713 6.572671 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656475 5.653908 6.473475 7.229591 7.232476 33 H 3.232651 3.783689 4.200797 4.180135 3.676896 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779041 4.058687 5.016976 5.077009 4.122689 36 H 7.340133 8.357557 9.644748 10.074244 9.255422 37 H 8.397839 9.209384 10.580704 11.229859 10.584073 38 H 10.114135 10.698596 12.086896 12.919303 12.450417 39 H 8.184953 8.227341 9.515852 10.651138 10.627141 40 H 5.930321 6.165889 7.508743 8.519788 8.357956 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167841 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760205 4.016385 4.958526 5.017839 4.078439 45 H 3.476331 4.508742 5.736174 6.162450 5.454881 46 H 3.342785 3.674875 4.753103 5.458093 5.239784 47 H 4.027527 4.748449 5.659261 5.980783 5.425075 48 H 2.688011 3.215822 3.950062 4.257133 3.866301 31 32 33 34 35 31 C 0.000000 32 H 6.493782 0.000000 33 H 3.162534 4.168954 0.000000 34 H 4.453316 5.066993 5.031621 0.000000 35 H 2.851004 7.157450 4.809497 3.494751 0.000000 36 H 7.895014 8.831674 8.580569 5.264211 5.222922 37 H 9.204273 8.517375 9.347440 5.687709 6.844673 38 H 11.099916 9.277383 10.984901 7.072746 8.968996 39 H 9.480563 7.494996 9.579929 5.037951 8.101094 40 H 7.162820 6.550715 7.653009 2.773014 5.645974 41 H 3.373488 5.326661 4.345487 3.191793 4.540479 42 H 3.394390 8.009365 4.944807 6.955428 6.083465 43 H 2.138562 8.014849 4.158236 6.577897 4.593032 44 H 2.828767 5.171877 2.679055 3.654744 2.567635 45 H 4.123492 4.619862 3.790083 2.566438 3.038040 46 H 4.264469 7.486276 6.338517 2.680003 3.066816 47 H 4.447391 8.651857 6.895708 3.905872 2.516135 48 H 3.083360 7.939761 5.818725 3.771220 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310192 0.000000 38 H 4.716997 2.457376 0.000000 39 H 6.315544 4.963403 4.310263 0.000000 40 H 4.776491 4.305261 4.962672 2.472247 0.000000 41 H 8.262031 8.878809 10.165378 7.387076 5.483566 42 H 11.135757 12.312220 13.990812 11.627586 9.538594 43 H 9.763215 11.227820 13.198142 11.588060 9.275742 44 H 6.053241 7.155019 9.106954 8.324069 6.125913 45 H 4.871089 5.589606 7.398672 6.691972 4.614263 46 H 5.835724 6.908145 8.488050 6.415641 4.083638 47 H 5.385143 6.975598 8.878403 7.570183 5.186269 48 H 6.721855 8.138481 9.954206 8.123455 5.739704 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503324 6.018415 4.553860 0.000000 45 H 4.588611 7.221438 6.103759 1.771017 0.000000 46 H 3.520657 6.410833 6.071688 4.786197 4.435379 47 H 4.920614 6.892994 6.001885 4.921632 4.846682 48 H 3.580945 5.151876 4.559102 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1301166130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= -0.000009 -0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1339 714. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3312 3026. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000001774 0.000001042 2 9 0.000000413 0.000001780 0.000001158 3 9 -0.000001433 -0.000000357 -0.000000573 4 8 -0.000000442 -0.000000299 -0.000000242 5 7 0.000001432 -0.000000350 0.000000098 6 7 0.000001613 -0.000001167 -0.000000217 7 7 0.000002102 -0.000001238 -0.000000213 8 7 -0.000000348 0.000000383 0.000000019 9 7 -0.000000310 -0.000003006 -0.000001841 10 6 0.000002032 -0.000001616 -0.000000402 11 6 0.000001819 -0.000000457 0.000000167 12 6 0.000001009 0.000000291 0.000000430 13 6 -0.000000037 0.000000394 0.000000231 14 6 -0.000000501 0.000001163 0.000000551 15 6 -0.000001503 0.000001276 0.000000364 16 6 -0.000000154 0.000000953 0.000000618 17 6 0.000000058 0.000001116 0.000000701 18 6 0.000000013 0.000000355 0.000000054 19 6 -0.000000308 -0.000002406 -0.000001534 20 6 -0.000000105 -0.000000394 -0.000000193 21 6 0.000000291 -0.000000431 -0.000000141 22 6 0.000000295 -0.000001121 -0.000000587 23 6 -0.000000212 -0.000001749 -0.000001027 24 6 -0.000000626 -0.000001698 -0.000001113 25 6 -0.000000580 -0.000000996 -0.000000778 26 6 -0.000000238 0.000000538 0.000000277 27 6 -0.000000773 0.000000048 -0.000000187 28 6 -0.000000959 0.000000162 -0.000000124 29 6 -0.000000681 0.000000816 0.000000298 30 6 -0.000000253 0.000001400 0.000000682 31 6 -0.000000043 0.000001219 0.000000776 32 1 0.000002216 -0.000002259 -0.000000738 33 1 0.000001804 0.000000013 0.000000521 34 1 -0.000000336 -0.000000312 -0.000000324 35 1 -0.000000186 0.000001684 0.000000941 36 1 0.000000322 0.000001264 0.000000869 37 1 0.000000689 0.000000050 0.000000191 38 1 0.000000587 -0.000001140 -0.000000537 39 1 -0.000001016 -0.000002173 -0.000001531 40 1 -0.000000935 -0.000000965 -0.000000792 41 1 -0.000000979 -0.000000490 -0.000000546 42 1 -0.000000884 0.000000920 0.000000308 43 1 -0.000000033 0.000001909 0.000001103 44 1 0.000001310 0.000000835 0.000000834 45 1 0.000001173 0.000000232 0.000000429 46 1 -0.000001846 0.000000772 -0.000000036 47 1 -0.000001816 0.000001806 0.000000586 48 1 -0.000001707 0.000001473 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000136 RMS 0.000000021 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= 9.14D-11 DEPred=-2.83D-12 R=-3.23D+01 Trust test=-3.23D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00140 0.00226 0.00230 0.00320 0.00447 Eigenvalues --- 0.00803 0.00912 0.01277 0.01380 0.01575 Eigenvalues --- 0.01732 0.01836 0.01869 0.01991 0.02020 Eigenvalues --- 0.02083 0.02097 0.02108 0.02128 0.02137 Eigenvalues --- 0.02144 0.02161 0.02164 0.02188 0.02190 Eigenvalues --- 0.02196 0.02216 0.02228 0.02243 0.02369 Eigenvalues --- 0.02413 0.02442 0.03134 0.04347 0.04596 Eigenvalues --- 0.04805 0.05088 0.05297 0.05484 0.05532 Eigenvalues --- 0.05732 0.05898 0.06566 0.06707 0.07232 Eigenvalues --- 0.07335 0.08275 0.08342 0.09758 0.12342 Eigenvalues --- 0.14173 0.14898 0.15845 0.15917 0.15970 Eigenvalues --- 0.15997 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16019 0.16040 0.16292 0.17142 0.17819 Eigenvalues --- 0.19056 0.19919 0.20112 0.21703 0.22081 Eigenvalues --- 0.22173 0.22870 0.22953 0.23260 0.23490 Eigenvalues --- 0.23879 0.24068 0.24578 0.24811 0.24952 Eigenvalues --- 0.24996 0.25123 0.25459 0.25732 0.26879 Eigenvalues --- 0.26899 0.27976 0.28382 0.29376 0.29768 Eigenvalues --- 0.31951 0.33577 0.34022 0.34307 0.34499 Eigenvalues --- 0.34556 0.34778 0.34917 0.35346 0.35361 Eigenvalues --- 0.35388 0.35416 0.35424 0.35479 0.35557 Eigenvalues --- 0.35798 0.35923 0.36073 0.36299 0.37278 Eigenvalues --- 0.37904 0.38904 0.40604 0.41394 0.41724 Eigenvalues --- 0.42626 0.43352 0.43518 0.44826 0.45097 Eigenvalues --- 0.45959 0.46186 0.46259 0.46938 0.47271 Eigenvalues --- 0.47732 0.48389 0.49062 0.49600 0.50007 Eigenvalues --- 0.51446 0.51921 0.52617 0.54310 0.57716 Eigenvalues --- 0.63660 0.65138 1.25972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.30159102D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.58211 0.35725 0.02506 0.02391 0.01167 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11412 0.00000 0.00000 0.00000 0.00000 -3.11412 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83428 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93358 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02889 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00000 0.00000 2.59620 D16 0.55919 0.00000 0.00000 0.00000 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13442 0.00000 0.00000 0.00000 0.00000 3.13442 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10892 0.00000 0.00000 0.00000 0.00000 -1.10891 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13450 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01026 0.00000 0.00000 0.00000 0.00000 1.01026 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00000 0.00000 0.00000 2.35922 D64 -0.81320 0.00000 0.00000 0.00000 0.00000 -0.81320 D65 -1.76537 0.00000 0.00000 0.00000 0.00000 -1.76537 D66 1.34540 0.00000 0.00000 0.00000 0.00000 1.34540 D67 0.30018 0.00000 0.00000 0.00000 0.00000 0.30018 D68 -2.87224 0.00000 0.00000 0.00000 0.00000 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 D74 -0.25917 0.00000 0.00000 0.00000 0.00000 -0.25917 D75 -0.27120 0.00000 0.00000 0.00000 0.00000 -0.27120 D76 2.86836 0.00000 0.00000 0.00000 0.00000 2.86835 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.207849D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977909 7.977719 6.706186 2 9 0 -1.995700 10.822491 2.785517 3 9 0 2.383723 9.345037 -0.087428 4 8 0 1.104316 8.428033 4.465182 5 7 0 1.121645 11.242654 5.079157 6 7 0 2.158458 10.967677 5.918155 7 7 0 2.671890 12.718040 4.566132 8 7 0 -0.489941 7.369554 6.504216 9 7 0 3.757778 4.168097 12.010429 10 6 0 3.056226 11.877351 5.568717 11 6 0 1.450819 12.285345 4.285613 12 6 0 -0.096524 10.449032 5.108063 13 6 0 -0.042846 9.199615 4.170571 14 6 0 -1.346505 8.337783 4.378282 15 6 0 -1.369972 7.105162 3.450379 16 6 0 -1.470669 7.888505 5.815472 17 6 0 -2.190703 7.268334 8.069658 18 6 0 -0.869935 7.017205 7.790072 19 6 0 2.975154 4.652675 11.297653 20 6 0 0.118683 6.416532 8.703186 21 6 0 -0.125676 6.327792 10.085711 22 6 0 0.803641 5.748853 10.938425 23 6 0 2.011739 5.248191 10.421350 24 6 0 2.271023 5.337895 9.043267 25 6 0 1.332049 5.916230 8.198830 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191219 9.286350 1.944162 28 6 0 1.294333 9.711483 0.625698 29 6 0 0.324744 10.495478 0.014128 30 6 0 -0.790912 10.863991 0.765187 31 6 0 -0.891310 10.438708 2.082644 32 1 0 4.018418 11.940648 6.058567 33 1 0 0.781207 12.691815 3.541347 34 1 0 0.934212 7.988425 5.322337 35 1 0 -2.205556 8.970463 4.143042 36 1 0 -2.741356 7.062533 8.975395 37 1 0 -1.042272 6.728372 10.504592 38 1 0 0.605044 5.688748 12.002669 39 1 0 3.201976 4.952579 8.642257 40 1 0 1.530883 5.977087 7.135659 41 1 0 1.969240 8.675791 2.382305 42 1 0 0.441421 10.806741 -1.017398 43 1 0 -1.581319 11.474245 0.343392 44 1 0 -0.934288 11.091348 4.834759 45 1 0 -0.228872 10.124897 6.140462 46 1 0 -0.489463 6.482505 3.622991 47 1 0 -2.264013 6.505733 3.640426 48 1 0 -1.380946 7.411258 2.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942581 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678615 4.262018 4.817057 0.000000 5 N 5.487565 3.892963 5.646892 2.880860 0.000000 6 N 5.995256 5.204952 6.225009 3.110006 1.361804 7 N 7.679239 5.343229 5.754633 4.568549 2.200731 8 N 2.569171 5.293279 7.457228 2.796371 4.430452 9 N 9.381775 12.746861 13.230528 9.061935 10.248955 10 C 7.274046 5.863522 6.233526 4.114066 2.094066 11 C 6.635393 4.033450 5.351561 3.877004 1.351026 12 C 4.118709 3.023336 5.862044 2.437160 1.454169 13 C 4.066567 2.892359 4.903054 1.413546 2.521026 14 C 2.865355 3.021941 5.905229 2.454021 3.875728 15 C 3.734581 3.827807 5.623464 2.983607 5.097049 16 C 1.753027 4.250243 7.198754 2.957181 4.302623 17 C 1.726840 6.371201 9.579985 5.019392 5.975782 18 C 2.557528 6.386949 8.835163 4.116187 5.400914 19 C 8.220489 11.628950 12.328346 8.027205 9.248406 20 C 4.001774 7.674757 9.538419 4.793567 6.118086 21 C 4.720030 8.774516 10.903835 6.124887 7.125816 22 C 6.097525 10.002400 11.704641 7.012223 8.038283 23 C 6.793331 10.268317 11.285253 6.812543 8.078668 24 C 6.323124 9.351211 9.971934 5.645265 7.204263 25 C 5.005343 8.028030 9.029109 4.505679 6.176359 26 C 5.299960 2.383922 3.638653 2.370889 3.040228 27 C 6.463050 3.636490 2.356452 2.664546 3.695965 28 C 7.630880 4.089435 1.352628 4.052776 4.712495 29 C 7.875930 3.629325 2.360768 4.969300 5.181490 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638040 1.364184 4.078133 3.701597 3.698298 32 H 8.066772 6.937777 6.868965 4.834184 3.136515 33 H 6.809542 3.431744 5.190085 4.374667 2.140287 34 H 4.149680 4.801226 5.762554 0.978214 3.268680 35 H 2.855132 2.305845 6.252893 3.369459 4.136355 36 H 2.458217 7.280651 10.658847 6.082417 6.897598 37 H 4.442460 8.789480 11.435702 6.631075 7.382183 38 H 6.791883 10.866236 12.755493 8.035339 8.890881 39 H 7.147784 9.786373 9.806662 5.824681 7.522532 40 H 4.951382 7.405300 8.015198 3.649732 5.667704 41 H 6.607385 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602683 6.013016 6.149854 43 H 7.393329 2.561342 4.521138 5.786294 5.457758 44 H 4.168130 2.323418 6.187627 3.374276 2.075930 45 H 3.533783 3.855383 6.798562 2.731904 2.049304 46 H 4.234869 4.669646 5.496954 2.652262 5.232122 47 H 3.474950 4.408771 6.599999 3.964983 5.997587 48 H 4.625815 3.487349 4.910083 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505992 6.508429 0.000000 9 N 9.268652 11.388513 7.655771 0.000000 10 C 1.324991 1.363690 5.811255 10.070770 0.000000 11 C 2.214091 1.325493 5.731819 11.440479 2.095268 12 C 2.451567 3.620249 3.403998 10.096952 3.491723 13 C 3.320516 4.461566 2.999152 10.061028 4.327739 14 C 4.644600 5.947221 2.488124 10.084129 5.773189 15 C 5.784354 7.006137 3.189087 10.401665 6.844879 16 C 4.760504 6.484293 1.305949 8.919393 6.038589 17 C 6.101582 8.100544 2.313751 7.779818 7.418086 18 C 5.318032 7.445659 1.386352 6.880738 6.631001 19 C 8.335781 10.509779 6.508867 1.164202 9.220804 20 C 5.712267 7.958837 2.472680 5.407063 6.947992 21 C 6.641861 8.895359 3.747675 4.842524 7.831050 22 C 7.367140 9.626320 4.895124 3.517799 8.453779 23 C 7.280989 9.514096 5.109063 2.596233 8.281591 24 C 6.439987 8.641294 4.265834 3.518938 7.446712 25 C 5.603707 7.826639 2.881582 4.844422 6.739825 26 C 4.044758 4.427059 4.461442 11.404381 4.691633 27 C 4.422107 4.565480 5.224414 11.580737 4.830004 28 C 5.507707 5.144324 6.574590 12.899992 5.677032 29 C 6.200243 5.582975 7.249576 13.990451 6.342241 30 C 5.938233 5.465865 6.725929 13.855722 6.237088 31 C 4.928695 4.905044 5.397323 12.629153 5.459436 32 H 2.103768 2.155188 6.435744 9.793117 1.081560 33 H 3.243253 2.150710 6.222610 12.378978 3.154250 34 H 3.275625 5.095157 1.951423 8.203537 4.437047 35 H 5.117080 6.165454 3.328872 10.978154 6.178099 36 H 6.971732 8.984965 3.357061 7.734852 8.270422 37 H 7.017961 9.216097 4.088911 5.644734 8.226332 38 H 8.203749 10.439583 5.852956 3.500310 9.257583 39 H 6.685137 8.786249 4.903391 3.502701 7.577622 40 H 5.175147 7.303753 2.534051 5.656403 6.292463 41 H 4.217912 4.647859 4.974331 10.780489 4.645939 42 H 7.146748 6.309030 8.322041 14.993135 7.166611 43 H 6.732052 6.121139 7.483004 14.765010 6.998096 44 H 3.279347 3.965200 4.103203 11.019851 4.132880 45 H 2.541464 4.197300 2.791485 9.264629 3.766942 46 H 5.691751 7.054471 3.014682 9.682182 6.742560 47 H 6.682457 7.988293 3.477759 10.572769 7.802405 48 H 6.126959 7.019357 4.198182 11.368758 7.047218 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542319 1.510888 2.493478 17 C 7.262925 4.824259 4.852424 3.934799 4.694461 18 C 6.739468 4.423661 4.306713 3.689357 4.369291 19 C 10.476161 9.019090 8.976540 8.951785 9.299168 20 C 7.465421 5.406689 5.321300 4.954066 5.502934 21 C 8.462796 6.462388 6.575949 6.172944 6.795602 22 C 9.349036 7.542884 7.643830 7.373002 7.914227 23 C 9.353258 7.728165 7.675109 7.572454 7.967355 24 C 8.460205 6.871305 6.634005 6.621776 6.903656 25 C 7.476162 5.669211 5.375669 5.256915 5.591266 26 C 3.364832 2.533672 1.531961 2.554491 3.018011 27 C 3.813627 3.608377 2.547025 3.642083 3.685915 28 C 4.477078 4.750796 3.823112 4.789882 4.676564 29 C 4.766261 5.111535 4.369257 5.147287 5.116065 30 C 4.408968 4.417571 3.863469 4.443519 4.655573 31 C 3.707925 3.128090 2.571902 3.145003 3.634879 32 H 3.139227 4.478964 5.250871 6.677304 7.695408 33 H 1.080523 2.873167 3.642862 4.917846 5.987198 34 H 4.450303 2.676363 1.936023 2.492983 3.097361 35 H 4.937393 2.750537 2.174991 1.092515 2.158085 36 H 8.175950 5.780984 5.910619 4.970444 5.692830 37 H 8.704663 6.622710 6.872097 6.341486 7.071866 38 H 10.187413 8.407622 8.607422 8.304048 8.890927 39 H 8.707258 7.319947 6.968655 7.094348 7.245131 40 H 6.922665 5.172803 4.653284 4.631995 4.823774 41 H 4.113420 3.852470 2.742404 3.884886 3.841613 42 H 5.597059 6.159433 5.452742 6.197241 6.078146 43 H 5.039132 5.094877 4.710429 5.115943 5.365344 44 H 2.723220 1.090465 2.194189 2.821420 4.242170 45 H 3.305959 1.090150 2.184313 2.747391 4.202077 46 H 6.154406 4.253607 2.807490 2.178771 1.092151 47 H 6.900736 4.733030 3.531521 2.177765 1.093043 48 H 5.943402 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609935 2.541689 1.473754 4.242862 0.000000 21 C 4.741283 3.035362 2.509815 3.726924 1.406756 22 C 5.999603 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222255 4.284516 1.432031 2.810831 24 C 5.560982 4.957974 3.775738 2.459184 2.431395 25 C 4.174384 3.775533 2.495588 3.728146 1.406035 26 C 3.890056 6.287008 5.798211 10.348260 6.808423 27 C 4.901700 7.282272 6.600912 10.589673 7.420957 28 C 6.156480 8.574788 7.954335 11.929263 8.802538 29 C 6.608738 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009557 12.794395 9.144347 31 C 4.557763 6.898118 6.654462 11.547472 7.812142 32 H 6.827081 8.026717 7.150832 9.036093 7.260703 33 H 5.771861 7.664985 7.278677 11.384264 8.152466 34 H 2.456953 4.222725 3.207481 7.141224 3.816553 35 H 2.123139 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079784 2.215686 6.624106 2.944697 37 H 4.849462 2.745789 2.735278 4.590988 2.165669 38 H 6.886865 5.077388 4.656859 2.681029 3.413621 39 H 6.200321 5.896743 4.644282 2.681887 3.413732 40 H 3.795487 4.048441 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962927 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543198 8.817949 8.707716 13.685434 9.917491 44 H 3.392301 5.163195 5.033553 9.925182 6.158521 45 H 2.578590 3.966173 3.576301 8.173592 4.521097 46 H 2.783266 4.825411 4.218438 8.616976 5.116891 47 H 2.696716 4.495000 4.407336 9.461279 5.596135 48 H 3.447953 5.727108 5.426688 10.282025 6.553223 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405130 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090527 9.133838 9.085959 7.968108 6.754275 27 C 8.761969 9.672686 9.425641 8.194728 7.106223 28 C 10.146804 11.058732 10.788440 9.536124 8.470991 29 C 10.909137 11.920572 11.776682 10.578942 9.432577 30 C 10.387098 11.497913 11.516664 10.413442 9.178580 31 C 9.029668 10.163289 10.242225 9.190697 7.924888 32 H 8.055778 8.513879 8.237088 7.453735 6.934761 33 H 9.173436 10.145048 10.210592 9.304344 8.240396 34 H 5.154687 6.047576 5.888114 4.760010 3.567419 35 H 6.828245 8.100078 8.429593 7.566209 6.188085 36 H 2.935035 4.259841 5.289096 5.301219 4.302289 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321312 9.117717 8.739364 7.456610 6.469401 42 H 11.985892 12.986729 12.814380 11.596236 10.471350 43 H 11.113850 12.276924 12.378976 11.321800 10.054210 44 H 7.135672 8.295624 8.604159 7.815867 6.575340 45 H 5.476645 6.575431 6.865027 6.131161 4.938241 46 H 6.474799 7.464980 7.348280 6.189491 4.957506 47 H 6.793073 7.952619 8.114456 7.149900 5.835941 48 H 7.860710 8.967078 8.972233 7.857712 6.572670 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656475 5.653908 6.473475 7.229591 7.232476 33 H 3.232651 3.783689 4.200796 4.180135 3.676896 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779041 4.058687 5.016976 5.077009 4.122689 36 H 7.340133 8.357557 9.644748 10.074244 9.255421 37 H 8.397836 9.209381 10.580701 11.229856 10.584070 38 H 10.114133 10.698594 12.086893 12.919301 12.450415 39 H 8.184955 8.227344 9.515854 10.651141 10.627143 40 H 5.930325 6.165893 7.508745 8.519790 8.357958 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167841 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760205 4.016385 4.958526 5.017839 4.078439 45 H 3.476330 4.508742 5.736174 6.162450 5.454881 46 H 3.342785 3.674875 4.753104 5.458093 5.239784 47 H 4.027528 4.748449 5.659262 5.980783 5.425075 48 H 2.688011 3.215822 3.950063 4.257133 3.866301 31 32 33 34 35 31 C 0.000000 32 H 6.493782 0.000000 33 H 3.162533 4.168954 0.000000 34 H 4.453316 5.066994 5.031621 0.000000 35 H 2.851004 7.157450 4.809497 3.494751 0.000000 36 H 7.895014 8.831673 8.580568 5.264211 5.222922 37 H 9.204270 8.517368 9.347434 5.687706 6.844672 38 H 11.099914 9.277378 10.984897 7.072744 8.968995 39 H 9.480565 7.495008 9.579936 5.037954 8.101095 40 H 7.162823 6.550727 7.653017 2.773019 5.645975 41 H 3.373488 5.326661 4.345486 3.191792 4.540479 42 H 3.394390 8.009365 4.944806 6.955428 6.083465 43 H 2.138562 8.014849 4.158236 6.577897 4.593032 44 H 2.828767 5.171877 2.679055 3.654744 2.567635 45 H 4.123492 4.619862 3.790083 2.566438 3.038040 46 H 4.264468 7.486277 6.338517 2.680004 3.066816 47 H 4.447391 8.651857 6.895708 3.905873 2.516134 48 H 3.083360 7.939761 5.818724 3.771221 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310194 0.000000 38 H 4.716998 2.457377 0.000000 39 H 6.315543 4.963403 4.310263 0.000000 40 H 4.776490 4.305260 4.962672 2.472247 0.000000 41 H 8.262031 8.878806 10.165376 7.387079 5.483569 42 H 11.135757 12.312218 13.990810 11.627588 9.538596 43 H 9.763215 11.227818 13.198140 11.588063 9.275745 44 H 6.053240 7.155014 9.106951 8.324074 6.125918 45 H 4.871088 5.589601 7.398669 6.691977 4.614269 46 H 5.835725 6.908146 8.488050 6.415639 4.083635 47 H 5.385144 6.975600 8.878404 7.570180 5.186265 48 H 6.721855 8.138481 9.954206 8.123453 5.739703 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503324 6.018415 4.553860 0.000000 45 H 4.588611 7.221438 6.103760 1.771017 0.000000 46 H 3.520657 6.410833 6.071688 4.786197 4.435379 47 H 4.920615 6.892994 6.001885 4.921632 4.846682 48 H 3.580945 5.151877 4.559102 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1301026460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3669 3455. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3078 2976. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000001787 0.000001007 2 9 0.000000414 0.000001783 0.000001157 3 9 -0.000001434 -0.000000357 -0.000000577 4 8 -0.000000437 -0.000000301 -0.000000247 5 7 0.000001423 -0.000000337 0.000000086 6 7 0.000001635 -0.000001175 -0.000000206 7 7 0.000002087 -0.000001245 -0.000000199 8 7 -0.000000450 0.000000390 0.000000037 9 7 -0.000000346 -0.000002981 -0.000001873 10 6 0.000002035 -0.000001609 -0.000000414 11 6 0.000001830 -0.000000467 0.000000181 12 6 0.000000993 0.000000277 0.000000433 13 6 -0.000000046 0.000000404 0.000000225 14 6 -0.000000501 0.000001176 0.000000581 15 6 -0.000001511 0.000001296 0.000000374 16 6 -0.000000083 0.000000922 0.000000615 17 6 0.000000081 0.000001092 0.000000722 18 6 0.000000069 0.000000361 0.000000034 19 6 -0.000000179 -0.000002490 -0.000001421 20 6 -0.000000118 -0.000000384 -0.000000199 21 6 0.000000301 -0.000000440 -0.000000147 22 6 0.000000231 -0.000001099 -0.000000584 23 6 -0.000000259 -0.000001718 -0.000001074 24 6 -0.000000636 -0.000001677 -0.000001175 25 6 -0.000000589 -0.000000994 -0.000000777 26 6 -0.000000217 0.000000528 0.000000264 27 6 -0.000000778 0.000000049 -0.000000197 28 6 -0.000000976 0.000000164 -0.000000108 29 6 -0.000000661 0.000000806 0.000000284 30 6 -0.000000250 0.000001401 0.000000686 31 6 -0.000000041 0.000001216 0.000000780 32 1 0.000002214 -0.000002260 -0.000000743 33 1 0.000001805 0.000000017 0.000000510 34 1 -0.000000345 -0.000000319 -0.000000317 35 1 -0.000000186 0.000001686 0.000000935 36 1 0.000000320 0.000001262 0.000000882 37 1 0.000000677 0.000000043 0.000000195 38 1 0.000000587 -0.000001153 -0.000000523 39 1 -0.000000994 -0.000002170 -0.000001527 40 1 -0.000000926 -0.000000955 -0.000000784 41 1 -0.000000983 -0.000000484 -0.000000546 42 1 -0.000000889 0.000000923 0.000000309 43 1 -0.000000039 0.000001912 0.000001103 44 1 0.000001305 0.000000841 0.000000830 45 1 0.000001176 0.000000235 0.000000430 46 1 -0.000001841 0.000000769 -0.000000032 47 1 -0.000001811 0.000001804 0.000000585 48 1 -0.000001705 0.000001471 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000151 RMS 0.000000020 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 Trust test= 0.00D+00 RLast= 8.69D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00123 0.00217 0.00231 0.00372 0.00440 Eigenvalues --- 0.00786 0.00904 0.01313 0.01337 0.01575 Eigenvalues --- 0.01737 0.01834 0.01920 0.01998 0.02020 Eigenvalues --- 0.02082 0.02095 0.02109 0.02128 0.02138 Eigenvalues --- 0.02143 0.02162 0.02164 0.02180 0.02188 Eigenvalues --- 0.02197 0.02216 0.02229 0.02245 0.02372 Eigenvalues --- 0.02410 0.02437 0.03134 0.04359 0.04639 Eigenvalues --- 0.04767 0.05092 0.05235 0.05512 0.05554 Eigenvalues --- 0.05680 0.05919 0.06570 0.06791 0.07224 Eigenvalues --- 0.07377 0.08293 0.08432 0.09752 0.12197 Eigenvalues --- 0.14716 0.15216 0.15869 0.15911 0.15976 Eigenvalues --- 0.15978 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16016 0.16031 0.16337 0.17134 0.18015 Eigenvalues --- 0.19053 0.20211 0.20244 0.21970 0.22075 Eigenvalues --- 0.22547 0.22894 0.23135 0.23239 0.23621 Eigenvalues --- 0.23887 0.24100 0.24533 0.24805 0.24930 Eigenvalues --- 0.24999 0.25263 0.25494 0.25744 0.26876 Eigenvalues --- 0.26966 0.27841 0.28336 0.29341 0.29685 Eigenvalues --- 0.31916 0.33256 0.33978 0.34288 0.34509 Eigenvalues --- 0.34570 0.34775 0.34942 0.35312 0.35355 Eigenvalues --- 0.35382 0.35416 0.35460 0.35476 0.35573 Eigenvalues --- 0.35818 0.35980 0.36072 0.36227 0.36572 Eigenvalues --- 0.37856 0.38643 0.40541 0.41428 0.41758 Eigenvalues --- 0.42700 0.43520 0.44198 0.44779 0.44978 Eigenvalues --- 0.45816 0.46135 0.46255 0.46940 0.47133 Eigenvalues --- 0.47599 0.48576 0.49027 0.49749 0.50060 Eigenvalues --- 0.51685 0.52167 0.52720 0.54222 0.57810 Eigenvalues --- 0.63591 0.65132 1.26077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.73969919D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.17418 0.50654 0.29364 0.01451 0.01113 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85516 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11412 0.00000 0.00000 0.00000 0.00000 -3.11412 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83428 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93358 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02889 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00000 0.00000 2.59620 D16 0.55919 0.00000 0.00000 0.00000 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13442 0.00000 0.00000 0.00000 0.00000 3.13442 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10891 0.00000 0.00000 0.00000 0.00000 -1.10891 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13450 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09583 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01026 0.00000 0.00000 0.00000 0.00000 1.01026 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00000 0.00000 0.00000 2.35922 D64 -0.81320 0.00000 0.00000 0.00000 0.00000 -0.81320 D65 -1.76537 0.00000 0.00000 0.00000 0.00000 -1.76537 D66 1.34540 0.00000 0.00000 0.00000 0.00000 1.34540 D67 0.30018 0.00000 0.00000 0.00000 0.00000 0.30018 D68 -2.87224 0.00000 0.00000 0.00000 0.00000 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 D74 -0.25917 0.00000 0.00000 0.00000 0.00000 -0.25917 D75 -0.27120 0.00000 0.00000 0.00000 0.00000 -0.27120 D76 2.86835 0.00000 0.00000 0.00000 0.00000 2.86835 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-8.152584D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.753 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7268 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3642 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3526 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4135 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9782 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3618 -DE/DX = 0.0 ! ! R8 R(5,11) 1.351 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4542 -DE/DX = 0.0 ! ! R10 R(6,10) 1.325 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3255 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3059 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1642 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.563 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5765 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0925 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4738 -DE/DX = 0.0 ! ! R32 R(19,23) 1.432 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4068 -DE/DX = 0.0 ! ! R34 R(20,25) 1.406 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4062 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4051 -DE/DX = 0.0 ! ! R40 R(24,25) 1.389 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3995 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3993 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3888 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.388 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3312 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.667 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4028 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0205 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5672 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4012 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3557 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6013 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2252 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5686 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2046 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.615 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9504 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4317 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3023 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4896 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4271 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.299 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.544 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6158 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8285 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1958 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1361 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.243 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8972 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5186 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7183 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8448 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7742 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4649 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7335 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2041 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3729 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2408 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7032 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6205 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6369 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2012 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4491 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6047 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9255 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6604 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5392 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7869 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9535 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6296 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4125 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2048 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1106 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6844 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9212 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2063 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8649 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8599 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.236 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9021 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0671 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1693 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7633 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8742 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8946 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2309 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.895 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3696 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7336 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.583 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5947 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8186 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9862 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7623 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2515 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5068 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8849 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6083 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0707 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4045 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5248 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2163 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5042 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2796 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2229 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4772 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2998 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9718 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0369 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0527 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4555 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3495 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4257 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.5927 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.8008 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0818 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0201 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.0024 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0636 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4763 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.9322 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6551 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.4072 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.7512 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.0391 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.3476 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.494 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -149.2062 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0292 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5893 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0659 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.618 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0751 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4625 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4413 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8197 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7281 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9817 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.6593 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.6284 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.9609 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.4947 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.5361 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.8745 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.0022 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.967 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.3777 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.7433 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.633 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8686 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5114 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1123 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1232 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.4781 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8544 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9101 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5399 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8213 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.7413 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5401 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.6149 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1036 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.8834 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8804 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4331 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2797 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7173 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4038 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7032 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2998 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3867 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1731 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5929 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1483 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0857 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1988 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5672 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6728 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9061 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9737 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2596 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.2674 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.8495 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.5387 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.3444 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3473 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6623 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5375 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.453 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5195 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0063 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3666 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8798 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3416 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8303 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6622 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8265 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8568 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0322 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3664 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4583 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9753 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1705 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2003 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9949 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0028 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5143 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8013 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2899 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3262 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6736 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0046 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9952 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5292 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3543 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.836 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0475 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9695 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0404 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0303 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9598 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9673 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0195 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0427 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9705 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0003 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.964 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0494 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8398 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0456 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1957 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977909 7.977719 6.706186 2 9 0 -1.995700 10.822491 2.785517 3 9 0 2.383723 9.345037 -0.087428 4 8 0 1.104316 8.428033 4.465182 5 7 0 1.121645 11.242654 5.079157 6 7 0 2.158458 10.967677 5.918155 7 7 0 2.671890 12.718040 4.566132 8 7 0 -0.489941 7.369554 6.504216 9 7 0 3.757778 4.168097 12.010429 10 6 0 3.056226 11.877351 5.568717 11 6 0 1.450819 12.285345 4.285613 12 6 0 -0.096524 10.449032 5.108063 13 6 0 -0.042846 9.199615 4.170571 14 6 0 -1.346505 8.337783 4.378282 15 6 0 -1.369972 7.105162 3.450379 16 6 0 -1.470669 7.888505 5.815472 17 6 0 -2.190703 7.268334 8.069658 18 6 0 -0.869935 7.017205 7.790072 19 6 0 2.975154 4.652675 11.297653 20 6 0 0.118683 6.416532 8.703186 21 6 0 -0.125676 6.327792 10.085711 22 6 0 0.803641 5.748853 10.938425 23 6 0 2.011739 5.248191 10.421350 24 6 0 2.271023 5.337895 9.043267 25 6 0 1.332049 5.916230 8.198830 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191219 9.286350 1.944162 28 6 0 1.294333 9.711483 0.625698 29 6 0 0.324744 10.495478 0.014128 30 6 0 -0.790912 10.863991 0.765187 31 6 0 -0.891310 10.438708 2.082644 32 1 0 4.018418 11.940648 6.058567 33 1 0 0.781207 12.691815 3.541347 34 1 0 0.934212 7.988425 5.322337 35 1 0 -2.205556 8.970463 4.143042 36 1 0 -2.741356 7.062533 8.975395 37 1 0 -1.042272 6.728372 10.504592 38 1 0 0.605044 5.688748 12.002669 39 1 0 3.201976 4.952579 8.642257 40 1 0 1.530883 5.977087 7.135659 41 1 0 1.969240 8.675791 2.382305 42 1 0 0.441421 10.806741 -1.017398 43 1 0 -1.581319 11.474245 0.343392 44 1 0 -0.934288 11.091348 4.834759 45 1 0 -0.228872 10.124897 6.140462 46 1 0 -0.489463 6.482505 3.622991 47 1 0 -2.264013 6.505733 3.640426 48 1 0 -1.380946 7.411258 2.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942581 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678615 4.262018 4.817057 0.000000 5 N 5.487565 3.892963 5.646892 2.880860 0.000000 6 N 5.995256 5.204952 6.225009 3.110006 1.361804 7 N 7.679239 5.343229 5.754633 4.568549 2.200731 8 N 2.569171 5.293279 7.457228 2.796371 4.430452 9 N 9.381775 12.746861 13.230528 9.061935 10.248955 10 C 7.274046 5.863522 6.233526 4.114066 2.094066 11 C 6.635393 4.033450 5.351561 3.877004 1.351026 12 C 4.118709 3.023336 5.862044 2.437160 1.454169 13 C 4.066567 2.892359 4.903054 1.413546 2.521026 14 C 2.865355 3.021941 5.905229 2.454021 3.875728 15 C 3.734581 3.827807 5.623464 2.983607 5.097049 16 C 1.753027 4.250243 7.198754 2.957181 4.302623 17 C 1.726840 6.371201 9.579985 5.019392 5.975782 18 C 2.557528 6.386949 8.835163 4.116187 5.400914 19 C 8.220489 11.628950 12.328346 8.027205 9.248406 20 C 4.001774 7.674757 9.538419 4.793567 6.118086 21 C 4.720030 8.774516 10.903835 6.124887 7.125816 22 C 6.097525 10.002400 11.704641 7.012223 8.038283 23 C 6.793331 10.268317 11.285253 6.812543 8.078668 24 C 6.323124 9.351211 9.971934 5.645265 7.204263 25 C 5.005343 8.028030 9.029109 4.505679 6.176359 26 C 5.299960 2.383922 3.638653 2.370889 3.040228 27 C 6.463050 3.636490 2.356452 2.664546 3.695965 28 C 7.630880 4.089435 1.352628 4.052776 4.712495 29 C 7.875930 3.629325 2.360768 4.969300 5.181490 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638040 1.364184 4.078133 3.701597 3.698298 32 H 8.066772 6.937777 6.868965 4.834184 3.136515 33 H 6.809542 3.431744 5.190085 4.374667 2.140287 34 H 4.149680 4.801226 5.762554 0.978214 3.268680 35 H 2.855132 2.305845 6.252893 3.369459 4.136355 36 H 2.458217 7.280651 10.658847 6.082417 6.897598 37 H 4.442460 8.789480 11.435702 6.631075 7.382183 38 H 6.791883 10.866236 12.755493 8.035339 8.890881 39 H 7.147784 9.786373 9.806662 5.824681 7.522532 40 H 4.951382 7.405300 8.015198 3.649732 5.667704 41 H 6.607385 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602683 6.013016 6.149854 43 H 7.393329 2.561342 4.521138 5.786294 5.457758 44 H 4.168130 2.323418 6.187627 3.374276 2.075930 45 H 3.533783 3.855383 6.798562 2.731904 2.049304 46 H 4.234869 4.669646 5.496954 2.652262 5.232122 47 H 3.474950 4.408771 6.599999 3.964983 5.997587 48 H 4.625815 3.487349 4.910083 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505992 6.508429 0.000000 9 N 9.268652 11.388513 7.655771 0.000000 10 C 1.324991 1.363690 5.811255 10.070770 0.000000 11 C 2.214091 1.325493 5.731819 11.440479 2.095268 12 C 2.451567 3.620249 3.403998 10.096952 3.491723 13 C 3.320516 4.461566 2.999152 10.061028 4.327739 14 C 4.644600 5.947221 2.488124 10.084129 5.773189 15 C 5.784354 7.006137 3.189087 10.401665 6.844879 16 C 4.760504 6.484293 1.305949 8.919393 6.038589 17 C 6.101582 8.100544 2.313751 7.779818 7.418086 18 C 5.318032 7.445659 1.386352 6.880738 6.631001 19 C 8.335781 10.509779 6.508867 1.164202 9.220804 20 C 5.712267 7.958837 2.472680 5.407063 6.947992 21 C 6.641861 8.895359 3.747675 4.842524 7.831050 22 C 7.367140 9.626320 4.895124 3.517799 8.453779 23 C 7.280989 9.514096 5.109063 2.596233 8.281591 24 C 6.439987 8.641294 4.265834 3.518938 7.446712 25 C 5.603707 7.826639 2.881582 4.844422 6.739825 26 C 4.044758 4.427059 4.461442 11.404381 4.691633 27 C 4.422107 4.565480 5.224414 11.580737 4.830004 28 C 5.507707 5.144324 6.574590 12.899992 5.677032 29 C 6.200243 5.582975 7.249576 13.990451 6.342241 30 C 5.938233 5.465865 6.725929 13.855722 6.237088 31 C 4.928695 4.905044 5.397323 12.629153 5.459436 32 H 2.103768 2.155188 6.435744 9.793117 1.081560 33 H 3.243253 2.150710 6.222610 12.378978 3.154250 34 H 3.275625 5.095157 1.951423 8.203537 4.437047 35 H 5.117080 6.165454 3.328872 10.978154 6.178099 36 H 6.971732 8.984965 3.357061 7.734852 8.270422 37 H 7.017961 9.216097 4.088911 5.644734 8.226332 38 H 8.203749 10.439583 5.852956 3.500310 9.257583 39 H 6.685137 8.786249 4.903391 3.502701 7.577622 40 H 5.175147 7.303753 2.534051 5.656403 6.292463 41 H 4.217912 4.647859 4.974331 10.780489 4.645939 42 H 7.146748 6.309030 8.322041 14.993135 7.166611 43 H 6.732052 6.121139 7.483004 14.765010 6.998096 44 H 3.279347 3.965200 4.103203 11.019851 4.132880 45 H 2.541464 4.197300 2.791485 9.264629 3.766942 46 H 5.691751 7.054471 3.014682 9.682182 6.742560 47 H 6.682457 7.988293 3.477759 10.572769 7.802405 48 H 6.126959 7.019357 4.198182 11.368758 7.047218 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542319 1.510888 2.493478 17 C 7.262925 4.824259 4.852424 3.934799 4.694461 18 C 6.739468 4.423661 4.306713 3.689357 4.369291 19 C 10.476161 9.019090 8.976540 8.951785 9.299168 20 C 7.465421 5.406689 5.321300 4.954066 5.502934 21 C 8.462796 6.462388 6.575949 6.172944 6.795602 22 C 9.349036 7.542884 7.643830 7.373002 7.914227 23 C 9.353258 7.728165 7.675109 7.572454 7.967355 24 C 8.460205 6.871305 6.634005 6.621776 6.903656 25 C 7.476162 5.669211 5.375669 5.256915 5.591266 26 C 3.364832 2.533672 1.531961 2.554491 3.018011 27 C 3.813627 3.608377 2.547025 3.642083 3.685915 28 C 4.477078 4.750796 3.823112 4.789882 4.676564 29 C 4.766261 5.111535 4.369257 5.147287 5.116065 30 C 4.408968 4.417571 3.863469 4.443519 4.655573 31 C 3.707925 3.128090 2.571902 3.145003 3.634879 32 H 3.139227 4.478964 5.250871 6.677304 7.695408 33 H 1.080523 2.873167 3.642862 4.917846 5.987198 34 H 4.450303 2.676363 1.936023 2.492983 3.097361 35 H 4.937393 2.750537 2.174991 1.092515 2.158085 36 H 8.175950 5.780984 5.910619 4.970444 5.692830 37 H 8.704663 6.622710 6.872097 6.341486 7.071866 38 H 10.187413 8.407622 8.607422 8.304048 8.890927 39 H 8.707258 7.319947 6.968655 7.094348 7.245131 40 H 6.922665 5.172803 4.653284 4.631995 4.823774 41 H 4.113420 3.852470 2.742404 3.884886 3.841613 42 H 5.597059 6.159433 5.452742 6.197241 6.078146 43 H 5.039132 5.094877 4.710429 5.115943 5.365344 44 H 2.723220 1.090465 2.194189 2.821420 4.242170 45 H 3.305959 1.090150 2.184313 2.747391 4.202077 46 H 6.154406 4.253607 2.807490 2.178771 1.092151 47 H 6.900736 4.733030 3.531521 2.177765 1.093043 48 H 5.943402 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609935 2.541689 1.473754 4.242862 0.000000 21 C 4.741283 3.035362 2.509815 3.726924 1.406756 22 C 5.999603 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222255 4.284516 1.432031 2.810831 24 C 5.560982 4.957974 3.775738 2.459184 2.431395 25 C 4.174384 3.775533 2.495588 3.728146 1.406035 26 C 3.890056 6.287008 5.798211 10.348260 6.808423 27 C 4.901700 7.282272 6.600912 10.589673 7.420957 28 C 6.156480 8.574788 7.954335 11.929263 8.802538 29 C 6.608738 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009557 12.794395 9.144347 31 C 4.557763 6.898118 6.654462 11.547472 7.812142 32 H 6.827081 8.026717 7.150832 9.036093 7.260703 33 H 5.771861 7.664985 7.278677 11.384264 8.152466 34 H 2.456953 4.222725 3.207481 7.141224 3.816553 35 H 2.123139 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079784 2.215686 6.624106 2.944697 37 H 4.849462 2.745789 2.735278 4.590988 2.165669 38 H 6.886865 5.077388 4.656859 2.681029 3.413621 39 H 6.200321 5.896743 4.644282 2.681887 3.413732 40 H 3.795487 4.048441 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962927 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543198 8.817949 8.707716 13.685434 9.917491 44 H 3.392301 5.163195 5.033553 9.925182 6.158521 45 H 2.578590 3.966173 3.576301 8.173592 4.521097 46 H 2.783266 4.825411 4.218438 8.616976 5.116891 47 H 2.696716 4.495000 4.407336 9.461279 5.596135 48 H 3.447953 5.727108 5.426688 10.282025 6.553223 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405130 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090527 9.133838 9.085959 7.968108 6.754275 27 C 8.761969 9.672686 9.425641 8.194728 7.106223 28 C 10.146804 11.058732 10.788440 9.536124 8.470991 29 C 10.909137 11.920572 11.776682 10.578942 9.432577 30 C 10.387098 11.497913 11.516664 10.413442 9.178580 31 C 9.029668 10.163289 10.242225 9.190697 7.924888 32 H 8.055778 8.513879 8.237088 7.453735 6.934761 33 H 9.173436 10.145048 10.210592 9.304344 8.240396 34 H 5.154687 6.047576 5.888114 4.760010 3.567419 35 H 6.828245 8.100078 8.429593 7.566209 6.188085 36 H 2.935035 4.259841 5.289096 5.301219 4.302289 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321312 9.117717 8.739364 7.456610 6.469401 42 H 11.985892 12.986729 12.814380 11.596236 10.471350 43 H 11.113850 12.276924 12.378976 11.321800 10.054210 44 H 7.135672 8.295624 8.604159 7.815867 6.575340 45 H 5.476645 6.575431 6.865027 6.131161 4.938241 46 H 6.474799 7.464980 7.348280 6.189491 4.957506 47 H 6.793073 7.952619 8.114456 7.149900 5.835941 48 H 7.860710 8.967078 8.972233 7.857712 6.572670 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656475 5.653908 6.473475 7.229591 7.232476 33 H 3.232651 3.783689 4.200796 4.180135 3.676896 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779041 4.058687 5.016976 5.077009 4.122689 36 H 7.340133 8.357557 9.644748 10.074244 9.255421 37 H 8.397836 9.209381 10.580701 11.229856 10.584070 38 H 10.114133 10.698594 12.086893 12.919301 12.450415 39 H 8.184955 8.227344 9.515854 10.651141 10.627143 40 H 5.930325 6.165893 7.508745 8.519790 8.357958 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167841 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760205 4.016385 4.958526 5.017839 4.078439 45 H 3.476330 4.508742 5.736174 6.162450 5.454881 46 H 3.342785 3.674875 4.753104 5.458093 5.239784 47 H 4.027528 4.748449 5.659262 5.980783 5.425075 48 H 2.688011 3.215822 3.950063 4.257133 3.866301 31 32 33 34 35 31 C 0.000000 32 H 6.493782 0.000000 33 H 3.162533 4.168954 0.000000 34 H 4.453316 5.066994 5.031621 0.000000 35 H 2.851004 7.157450 4.809497 3.494751 0.000000 36 H 7.895014 8.831673 8.580568 5.264211 5.222922 37 H 9.204270 8.517368 9.347434 5.687706 6.844672 38 H 11.099914 9.277378 10.984897 7.072744 8.968995 39 H 9.480565 7.495008 9.579936 5.037954 8.101095 40 H 7.162823 6.550727 7.653017 2.773019 5.645975 41 H 3.373488 5.326661 4.345486 3.191792 4.540479 42 H 3.394390 8.009365 4.944806 6.955428 6.083465 43 H 2.138562 8.014849 4.158236 6.577897 4.593032 44 H 2.828767 5.171877 2.679055 3.654744 2.567635 45 H 4.123492 4.619862 3.790083 2.566438 3.038040 46 H 4.264468 7.486277 6.338517 2.680004 3.066816 47 H 4.447391 8.651857 6.895708 3.905873 2.516134 48 H 3.083360 7.939761 5.818724 3.771221 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310194 0.000000 38 H 4.716998 2.457377 0.000000 39 H 6.315543 4.963403 4.310263 0.000000 40 H 4.776490 4.305260 4.962672 2.472247 0.000000 41 H 8.262031 8.878806 10.165376 7.387079 5.483569 42 H 11.135757 12.312218 13.990810 11.627588 9.538596 43 H 9.763215 11.227818 13.198140 11.588063 9.275745 44 H 6.053240 7.155014 9.106951 8.324074 6.125918 45 H 4.871088 5.589601 7.398669 6.691977 4.614269 46 H 5.835725 6.908146 8.488050 6.415639 4.083635 47 H 5.385144 6.975600 8.878404 7.570180 5.186265 48 H 6.721855 8.138481 9.954206 8.123453 5.739703 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503324 6.018415 4.553860 0.000000 45 H 4.588611 7.221438 6.103760 1.771017 0.000000 46 H 3.520657 6.410833 6.071688 4.786197 4.435379 47 H 4.920615 6.892994 6.001885 4.921632 4.846682 48 H 3.580945 5.151877 4.559102 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93300 -24.72361 -24.71096 -19.15183 -14.42625 Alpha occ. eigenvalues -- -14.36035 -14.35965 -14.34427 -14.32925 -10.28433 Alpha occ. eigenvalues -- -10.28018 -10.27729 -10.27508 -10.25577 -10.24723 Alpha occ. eigenvalues -- -10.24080 -10.24056 -10.24039 -10.23539 -10.23525 Alpha occ. eigenvalues -- -10.22794 -10.22398 -10.22128 -10.21910 -10.21848 Alpha occ. eigenvalues -- -10.21245 -10.21222 -10.21020 -10.20937 -10.20634 Alpha occ. eigenvalues -- -10.18742 -7.99418 -5.95800 -5.95435 -5.95155 Alpha occ. eigenvalues -- -1.23094 -1.22189 -1.07919 -1.03725 -0.98570 Alpha occ. eigenvalues -- -0.91535 -0.90631 -0.88161 -0.87996 -0.84630 Alpha occ. eigenvalues -- -0.82783 -0.81709 -0.80273 -0.77976 -0.76958 Alpha occ. eigenvalues -- -0.75928 -0.74323 -0.73505 -0.67721 -0.66431 Alpha occ. eigenvalues -- -0.64907 -0.63525 -0.63078 -0.62659 -0.60821 Alpha occ. eigenvalues -- -0.59715 -0.59460 -0.56501 -0.56306 -0.54617 Alpha occ. eigenvalues -- -0.53947 -0.53621 -0.52463 -0.51709 -0.50069 Alpha occ. eigenvalues -- -0.49094 -0.48266 -0.47924 -0.47355 -0.46503 Alpha occ. eigenvalues -- -0.46369 -0.46194 -0.45274 -0.44556 -0.44244 Alpha occ. eigenvalues -- -0.44008 -0.43640 -0.43233 -0.42851 -0.42618 Alpha occ. eigenvalues -- -0.41925 -0.41121 -0.40540 -0.40376 -0.38756 Alpha occ. eigenvalues -- -0.38554 -0.38162 -0.38045 -0.37412 -0.37052 Alpha occ. eigenvalues -- -0.36618 -0.35898 -0.35472 -0.35164 -0.34411 Alpha occ. eigenvalues -- -0.33813 -0.33323 -0.30515 -0.30191 -0.29161 Alpha occ. eigenvalues -- -0.28986 -0.28730 -0.28223 -0.27456 -0.26901 Alpha occ. eigenvalues -- -0.26205 -0.24660 -0.23625 Alpha virt. eigenvalues -- -0.06906 -0.03943 -0.02582 -0.02009 -0.00618 Alpha virt. eigenvalues -- 0.00284 0.00523 0.02738 0.02786 0.04931 Alpha virt. eigenvalues -- 0.07355 0.08029 0.09278 0.09695 0.09994 Alpha virt. eigenvalues -- 0.11230 0.11796 0.12491 0.12711 0.13371 Alpha virt. eigenvalues -- 0.14273 0.14327 0.14731 0.15052 0.15996 Alpha virt. eigenvalues -- 0.16120 0.16509 0.16994 0.17120 0.17274 Alpha virt. eigenvalues -- 0.17644 0.18619 0.18999 0.19732 0.20390 Alpha virt. eigenvalues -- 0.21682 0.22113 0.22264 0.22748 0.23797 Alpha virt. eigenvalues -- 0.24343 0.25119 0.25656 0.26252 0.26902 Alpha virt. eigenvalues -- 0.27968 0.29244 0.29463 0.30408 0.30896 Alpha virt. eigenvalues -- 0.31918 0.32301 0.33122 0.33970 0.35406 Alpha virt. eigenvalues -- 0.36082 0.37595 0.38155 0.38995 0.39527 Alpha virt. eigenvalues -- 0.41977 0.42377 0.43570 0.45598 0.46840 Alpha virt. eigenvalues -- 0.47791 0.48298 0.48950 0.49660 0.50238 Alpha virt. eigenvalues -- 0.50682 0.51599 0.51978 0.52124 0.52847 Alpha virt. eigenvalues -- 0.53559 0.53697 0.53988 0.54803 0.55030 Alpha virt. eigenvalues -- 0.55451 0.56022 0.56304 0.57059 0.57400 Alpha virt. eigenvalues -- 0.57637 0.57707 0.58025 0.58581 0.58898 Alpha virt. eigenvalues -- 0.59015 0.59520 0.59790 0.60728 0.61187 Alpha virt. eigenvalues -- 0.62102 0.62347 0.63349 0.64187 0.64397 Alpha virt. eigenvalues -- 0.64730 0.64983 0.65192 0.66156 0.66940 Alpha virt. eigenvalues -- 0.68594 0.69089 0.69506 0.70120 0.71246 Alpha virt. eigenvalues -- 0.71491 0.72494 0.72975 0.74166 0.75473 Alpha virt. eigenvalues -- 0.75957 0.76288 0.77145 0.77196 0.77498 Alpha virt. eigenvalues -- 0.78238 0.78392 0.78674 0.79095 0.80236 Alpha virt. eigenvalues -- 0.80608 0.80923 0.81140 0.81530 0.82700 Alpha virt. eigenvalues -- 0.82845 0.82934 0.83808 0.84353 0.85094 Alpha virt. eigenvalues -- 0.85322 0.85937 0.86398 0.86971 0.87281 Alpha virt. eigenvalues -- 0.87710 0.88095 0.88854 0.89287 0.90530 Alpha virt. eigenvalues -- 0.91219 0.91261 0.92588 0.93154 0.93297 Alpha virt. eigenvalues -- 0.94346 0.95198 0.95535 0.96835 0.97279 Alpha virt. eigenvalues -- 0.99018 0.99217 1.00302 1.00845 1.01346 Alpha virt. eigenvalues -- 1.01679 1.03630 1.05451 1.08001 1.08881 Alpha virt. eigenvalues -- 1.09094 1.09724 1.10290 1.10769 1.11930 Alpha virt. eigenvalues -- 1.12855 1.13759 1.15506 1.16024 1.16704 Alpha virt. eigenvalues -- 1.18316 1.19080 1.19550 1.19995 1.21281 Alpha virt. eigenvalues -- 1.21913 1.22576 1.23873 1.25938 1.26751 Alpha virt. eigenvalues -- 1.27149 1.27397 1.28231 1.29951 1.30892 Alpha virt. eigenvalues -- 1.32375 1.33130 1.33737 1.34514 1.35035 Alpha virt. eigenvalues -- 1.35808 1.36359 1.36816 1.37342 1.37608 Alpha virt. eigenvalues -- 1.37789 1.38754 1.39619 1.39742 1.41413 Alpha virt. eigenvalues -- 1.42337 1.42673 1.43296 1.44744 1.45902 Alpha virt. eigenvalues -- 1.46353 1.47476 1.48278 1.49660 1.49942 Alpha virt. eigenvalues -- 1.50191 1.51338 1.52214 1.52830 1.53533 Alpha virt. eigenvalues -- 1.54607 1.56276 1.58363 1.59543 1.61969 Alpha virt. eigenvalues -- 1.62931 1.65305 1.65647 1.67496 1.68724 Alpha virt. eigenvalues -- 1.69416 1.72151 1.73994 1.74217 1.75068 Alpha virt. eigenvalues -- 1.75739 1.76522 1.76804 1.78070 1.78736 Alpha virt. eigenvalues -- 1.79617 1.79794 1.80981 1.81367 1.82019 Alpha virt. eigenvalues -- 1.82343 1.83407 1.83614 1.84923 1.85663 Alpha virt. eigenvalues -- 1.86031 1.87139 1.87719 1.88716 1.89607 Alpha virt. eigenvalues -- 1.90746 1.91160 1.92010 1.92455 1.92514 Alpha virt. eigenvalues -- 1.93030 1.93168 1.93566 1.94149 1.95463 Alpha virt. eigenvalues -- 1.95654 1.95956 1.96385 1.97109 1.97502 Alpha virt. eigenvalues -- 1.99269 1.99879 2.01724 2.01771 2.04042 Alpha virt. eigenvalues -- 2.04341 2.05381 2.05806 2.05986 2.06986 Alpha virt. eigenvalues -- 2.08359 2.08652 2.09657 2.10384 2.10481 Alpha virt. eigenvalues -- 2.10820 2.12652 2.13468 2.14031 2.15267 Alpha virt. eigenvalues -- 2.15744 2.17236 2.20021 2.21239 2.21781 Alpha virt. eigenvalues -- 2.22366 2.23347 2.23483 2.25281 2.25652 Alpha virt. eigenvalues -- 2.26562 2.27306 2.28053 2.28511 2.28949 Alpha virt. eigenvalues -- 2.29610 2.31017 2.31426 2.31699 2.32541 Alpha virt. eigenvalues -- 2.33882 2.34342 2.35014 2.35447 2.36207 Alpha virt. eigenvalues -- 2.38226 2.38663 2.39499 2.39690 2.40032 Alpha virt. eigenvalues -- 2.40438 2.42468 2.43415 2.44188 2.45130 Alpha virt. eigenvalues -- 2.46483 2.47870 2.48194 2.49026 2.49380 Alpha virt. eigenvalues -- 2.49957 2.50479 2.51016 2.52485 2.53317 Alpha virt. eigenvalues -- 2.54647 2.56190 2.56812 2.57095 2.58206 Alpha virt. eigenvalues -- 2.58389 2.59145 2.60563 2.61231 2.62112 Alpha virt. eigenvalues -- 2.62547 2.63662 2.63903 2.64763 2.65251 Alpha virt. eigenvalues -- 2.65490 2.67463 2.67781 2.69139 2.69845 Alpha virt. eigenvalues -- 2.70654 2.71968 2.73477 2.74348 2.74600 Alpha virt. eigenvalues -- 2.76536 2.77247 2.78656 2.80212 2.81120 Alpha virt. eigenvalues -- 2.81877 2.82802 2.83375 2.85640 2.87172 Alpha virt. eigenvalues -- 2.88484 2.89834 2.90554 2.92425 2.92923 Alpha virt. eigenvalues -- 2.94795 2.96062 3.00856 3.02401 3.04439 Alpha virt. eigenvalues -- 3.04547 3.05203 3.06444 3.07366 3.11260 Alpha virt. eigenvalues -- 3.12945 3.16378 3.16918 3.18411 3.20277 Alpha virt. eigenvalues -- 3.21967 3.24400 3.25206 3.28458 3.32253 Alpha virt. eigenvalues -- 3.35034 3.35215 3.37526 3.38617 3.44765 Alpha virt. eigenvalues -- 3.45952 3.46629 3.47287 3.48578 3.50195 Alpha virt. eigenvalues -- 3.51199 3.55856 3.57671 3.75501 3.77708 Alpha virt. eigenvalues -- 3.82005 3.93878 4.01286 4.03889 4.04049 Alpha virt. eigenvalues -- 4.07778 4.09448 4.10914 4.13127 4.13818 Alpha virt. eigenvalues -- 4.16736 4.19867 4.22463 4.24426 4.29225 Alpha virt. eigenvalues -- 4.31706 4.36402 4.38198 4.41124 4.42238 Alpha virt. eigenvalues -- 4.43066 4.45319 4.50585 4.61624 4.62548 Alpha virt. eigenvalues -- 4.65963 4.73474 4.83344 4.89034 5.25309 Alpha virt. eigenvalues -- 5.71265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.335064 -0.000061 0.000000 -0.000416 -0.000008 -0.000002 2 F -0.000061 9.102323 0.000000 0.000017 -0.000066 -0.000001 3 F 0.000000 0.000000 9.094180 0.000000 0.000000 0.000000 4 O -0.000416 0.000017 0.000000 8.235913 -0.002395 0.003452 5 N -0.000008 -0.000066 0.000000 -0.002395 6.670083 0.287629 6 N -0.000002 -0.000001 0.000000 0.003452 0.287629 6.795007 7 N 0.000000 0.000000 0.000000 -0.000026 -0.075285 -0.065785 8 N -0.080814 0.000000 0.000000 -0.017480 -0.000004 -0.000028 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109554 0.464666 11 C 0.000000 -0.000049 0.000000 0.000360 0.385191 -0.102445 12 C 0.001313 -0.006466 0.000000 -0.056612 0.253878 -0.049095 13 C 0.001223 0.001415 -0.000028 0.226706 -0.047898 -0.002043 14 C -0.054381 -0.007153 0.000000 -0.041947 0.003361 0.000017 15 C 0.000599 -0.000121 0.000000 -0.005601 -0.000078 0.000000 16 C 0.300984 0.000255 0.000000 -0.009564 0.000103 -0.000034 17 C 0.305363 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074728 0.000000 0.000000 0.000413 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004098 0.000000 0.000000 0.000086 0.000000 -0.000002 21 C 0.000279 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000041 0.000000 0.000000 -0.000108 0.000000 0.000002 26 C -0.000198 -0.059969 0.003465 -0.046412 -0.003186 -0.000117 27 C 0.000003 0.002822 -0.038528 -0.007512 0.000932 0.000041 28 C 0.000000 -0.000048 0.287979 0.000754 -0.000016 0.000002 29 C 0.000000 0.002824 -0.043481 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042711 0.003240 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279046 0.000108 0.002920 -0.001135 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005557 -0.049123 33 H 0.000000 0.000081 0.000000 0.000012 -0.043438 0.003748 34 H 0.001178 0.000001 0.000000 0.278806 -0.000505 0.002066 35 H -0.002083 0.016171 0.000000 0.003499 0.000020 -0.000002 36 H -0.030227 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000048 0.000000 0.000000 0.000089 0.000000 -0.000003 41 H 0.000000 -0.000016 -0.000895 0.016803 -0.000032 0.000012 42 H 0.000000 -0.000019 -0.001140 0.000000 0.000000 0.000000 43 H 0.000000 0.000010 -0.000018 0.000000 0.000000 0.000000 44 H 0.000148 0.014832 0.000000 0.003350 -0.032221 0.003075 45 H -0.000701 0.000135 0.000000 -0.002249 -0.032452 0.004584 46 H 0.000103 -0.000005 0.000000 0.011350 -0.000001 0.000000 47 H 0.002974 -0.000003 0.000000 0.000157 0.000001 0.000000 48 H -0.000248 0.000042 0.000000 0.000021 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080814 0.000000 0.000000 0.000000 0.001313 2 F 0.000000 0.000000 0.000000 0.000000 -0.000049 -0.006466 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000026 -0.017480 0.000000 0.000266 0.000360 -0.056612 5 N -0.075285 -0.000004 0.000000 -0.109554 0.385191 0.253878 6 N -0.065785 -0.000028 0.000000 0.464666 -0.102445 -0.049095 7 N 6.754046 0.000000 0.000000 0.451194 0.505830 0.005662 8 N 0.000000 6.967431 0.000000 0.000000 -0.000002 -0.005126 9 N 0.000000 0.000000 6.731221 0.000000 0.000000 0.000000 10 C 0.451194 0.000000 0.000000 4.688553 -0.115397 0.007848 11 C 0.505830 -0.000002 0.000000 -0.115397 4.688563 -0.036449 12 C 0.005662 -0.005126 0.000000 0.007848 -0.036449 5.028399 13 C 0.000000 -0.003070 0.000000 0.000286 -0.003774 0.329222 14 C 0.000000 -0.056909 0.000000 0.000005 0.000090 -0.061592 15 C 0.000000 -0.005352 0.000000 0.000000 0.000000 0.004757 16 C 0.000000 0.401080 0.000000 0.000001 -0.000008 -0.007639 17 C 0.000000 -0.098404 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.400421 0.000000 0.000000 0.000000 -0.000025 19 C 0.000000 0.000000 0.897822 0.000000 0.000000 0.000000 20 C 0.000000 -0.060974 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004752 -0.000095 0.000000 0.000000 0.000000 22 C 0.000000 -0.000117 -0.000101 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.102609 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000090 0.000000 0.000000 0.000000 25 C 0.000000 -0.007576 -0.000094 0.000000 0.000000 -0.000003 26 C -0.000245 0.000031 0.000000 -0.000022 0.004243 -0.064708 27 C -0.000161 -0.000004 0.000000 0.000077 0.001782 0.000788 28 C -0.000014 0.000000 0.000000 0.000002 -0.000008 -0.000018 29 C 0.000000 0.000000 0.000000 0.000000 -0.000057 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000323 -0.000112 31 C 0.000037 0.000005 0.000000 0.000001 0.000116 -0.001288 32 H -0.042729 0.000000 0.000000 0.398113 0.006044 -0.000148 33 H -0.031018 0.000000 0.000000 0.005284 0.384647 0.001889 34 H 0.000003 0.055821 0.000000 0.000015 0.000035 -0.002038 35 H 0.000000 0.004179 0.000000 0.000000 -0.000002 -0.001933 36 H 0.000000 0.004441 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000007 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000560 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010686 0.000000 0.000000 0.000000 0.000005 41 H 0.000002 0.000003 0.000000 0.000029 -0.000030 0.000513 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000128 0.000172 0.000000 -0.000236 -0.001096 0.358299 45 H -0.000214 0.002787 0.000000 0.000063 0.004171 0.368523 46 H 0.000000 0.004448 0.000000 0.000000 0.000000 0.000409 47 H 0.000000 -0.000337 0.000000 0.000000 0.000000 -0.000067 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000063 13 14 15 16 17 18 1 S 0.001223 -0.054381 0.000599 0.300984 0.305363 -0.074728 2 F 0.001415 -0.007153 -0.000121 0.000255 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.226706 -0.041947 -0.005601 -0.009564 -0.000037 0.000413 5 N -0.047898 0.003361 -0.000078 0.000103 0.000000 -0.000001 6 N -0.002043 0.000017 0.000000 -0.000034 0.000001 -0.000003 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003070 -0.056909 -0.005352 0.401080 -0.098404 0.400421 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000286 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003774 0.000090 0.000000 -0.000008 0.000000 0.000000 12 C 0.329222 -0.061592 0.004757 -0.007639 -0.000063 -0.000025 13 C 4.901672 0.325851 -0.036907 -0.026050 -0.000047 0.000322 14 C 0.325851 5.134315 0.355415 0.317726 0.002440 0.004634 15 C -0.036907 0.355415 4.954752 -0.052244 -0.000019 0.000066 16 C -0.026050 0.317726 -0.052244 5.121456 -0.062690 -0.052169 17 C -0.000047 0.002440 -0.000019 -0.062690 5.399808 0.510097 18 C 0.000322 0.004634 0.000066 -0.052169 0.510097 4.716212 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000021 -0.000140 0.000007 0.012012 -0.071537 0.331170 21 C 0.000000 0.000002 0.000000 -0.000078 -0.018941 -0.045742 22 C 0.000000 0.000000 0.000000 0.000002 0.000182 0.006480 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000602 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000199 0.006651 25 C 0.000007 -0.000021 -0.000003 -0.000127 0.010586 -0.041763 26 C 0.290265 -0.045380 -0.009753 0.005388 0.000000 0.000005 27 C -0.035937 0.000431 0.001235 -0.000094 0.000000 0.000000 28 C 0.005238 -0.000024 0.000006 0.000001 0.000000 0.000000 29 C -0.000176 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006595 -0.000122 -0.000123 -0.000001 0.000000 0.000000 31 C -0.057249 -0.003844 -0.002415 0.000189 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000176 0.000006 0.000000 0.000000 0.000000 0.000000 34 H -0.028322 -0.008766 0.000503 -0.006799 0.000460 0.000223 35 H -0.027528 0.358980 -0.034547 -0.034133 0.000025 0.000028 36 H 0.000001 -0.000043 0.000001 0.001959 0.360775 -0.006286 37 H 0.000000 0.000000 0.000000 -0.000004 0.005192 -0.011510 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000177 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000169 40 H -0.000029 -0.000007 0.000001 -0.000207 0.000352 -0.012430 41 H -0.014540 0.000428 0.000043 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000130 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.029004 0.000897 -0.000123 0.000326 0.000000 -0.000010 45 H -0.032648 -0.009633 0.000049 0.006435 -0.000112 0.000544 46 H -0.006703 -0.033458 0.382377 -0.008579 -0.000006 0.000028 47 H 0.004329 -0.029045 0.379366 -0.003147 -0.000106 -0.000026 48 H -0.008255 -0.028364 0.378351 0.005315 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004098 0.000279 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000086 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.060974 0.004752 -0.000117 -0.000011 0.000618 9 N 0.897822 0.000013 -0.000095 -0.000101 -0.102609 -0.000090 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000021 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000140 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012012 -0.000078 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071537 -0.018941 0.000182 -0.000002 -0.000199 18 C -0.000001 0.331170 -0.045742 0.006480 0.000602 0.006651 19 C 4.715402 0.001117 0.005147 -0.041443 0.217592 -0.041621 20 C 0.001117 4.816145 0.527100 -0.023333 -0.023714 -0.023631 21 C 0.005147 0.527100 4.961027 0.496806 -0.033338 -0.049181 22 C -0.041443 -0.023333 0.496806 4.857579 0.526350 -0.028689 23 C 0.217592 -0.023714 -0.033338 0.526350 4.904335 0.524383 24 C -0.041621 -0.023631 -0.049181 -0.028689 0.524383 4.877005 25 C 0.004873 0.485917 -0.061333 -0.047708 -0.031522 0.478736 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 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 -0.000903 -0.000007 0.000000 0.000000 0.000027 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006311 0.002710 0.000063 0.000000 0.000001 37 H -0.000221 -0.036385 0.367354 -0.034438 0.003719 0.000555 38 H -0.006550 0.003085 -0.030503 0.373847 -0.041382 0.004394 39 H -0.006662 0.003109 0.000544 0.004432 -0.041852 0.374781 40 H -0.000206 -0.038623 0.005106 0.000533 0.003814 -0.037216 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000029 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000041 -0.000198 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059969 0.002822 -0.000048 0.002824 -0.042711 3 F 0.000000 0.003465 -0.038528 0.287979 -0.043481 0.003240 4 O -0.000108 -0.046412 -0.007512 0.000754 -0.000005 -0.000061 5 N 0.000000 -0.003186 0.000932 -0.000016 0.000012 -0.000007 6 N 0.000002 -0.000117 0.000041 0.000002 0.000000 0.000001 7 N 0.000000 -0.000245 -0.000161 -0.000014 0.000000 0.000004 8 N -0.007576 0.000031 -0.000004 0.000000 0.000000 0.000000 9 N -0.000094 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000022 0.000077 0.000002 0.000000 -0.000001 11 C 0.000000 0.004243 0.001782 -0.000008 -0.000057 -0.000323 12 C -0.000003 -0.064708 0.000788 -0.000018 0.000003 -0.000112 13 C 0.000007 0.290265 -0.035937 0.005238 -0.000176 0.006595 14 C -0.000021 -0.045380 0.000431 -0.000024 0.000017 -0.000122 15 C -0.000003 -0.009753 0.001235 0.000006 0.000011 -0.000123 16 C -0.000127 0.005388 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010586 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041763 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004873 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485917 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061333 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047708 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031522 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.478736 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.984900 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.222615 0.421580 -0.000087 -0.025385 -0.063877 27 C 0.000000 0.421580 5.147154 0.439294 -0.077374 -0.037219 28 C 0.000000 -0.000087 0.439294 4.547353 0.485047 -0.005377 29 C 0.000000 -0.025385 -0.077374 0.485047 5.048445 0.433471 30 C 0.000000 -0.063877 -0.037219 -0.005377 0.433471 5.014048 31 C 0.000000 0.401303 -0.027618 -0.045354 -0.021626 0.501561 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000344 -0.000305 -0.000034 0.000054 0.000846 34 H 0.000379 0.005919 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009775 -0.000297 0.000011 -0.000017 0.000243 36 H -0.000180 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005142 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000584 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030928 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371816 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033473 0.363810 -0.038212 0.006085 -0.000248 42 H 0.000000 -0.000059 0.006010 -0.033812 0.366965 -0.033600 43 H 0.000000 0.006016 0.000246 0.003326 -0.031470 0.361259 44 H 0.000000 -0.008922 -0.000183 0.000008 -0.000014 0.000197 45 H -0.000001 0.005233 -0.000084 0.000001 0.000000 0.000000 46 H -0.000009 -0.001755 0.000472 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000075 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008016 0.000310 -0.000093 -0.000017 -0.000018 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001178 -0.002083 -0.030227 2 F 0.279046 0.000000 0.000081 0.000001 0.016171 0.000000 3 F 0.000108 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002920 0.000002 0.000012 0.278806 0.003499 0.000000 5 N -0.001135 0.005557 -0.043438 -0.000505 0.000020 0.000000 6 N -0.000014 -0.049123 0.003748 0.002066 -0.000002 0.000000 7 N 0.000037 -0.042729 -0.031018 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.055821 0.004179 0.004441 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398113 0.005284 0.000015 0.000000 0.000000 11 C 0.000116 0.006044 0.384647 0.000035 -0.000002 0.000000 12 C -0.001288 -0.000148 0.001889 -0.002038 -0.001933 0.000000 13 C -0.057249 0.000002 -0.000176 -0.028322 -0.027528 0.000001 14 C -0.003844 0.000000 0.000006 -0.008766 0.358980 -0.000043 15 C -0.002415 0.000000 0.000000 0.000503 -0.034547 0.000001 16 C 0.000189 0.000000 0.000000 -0.006799 -0.034133 0.001959 17 C 0.000000 0.000000 0.000000 0.000460 0.000025 0.360775 18 C 0.000000 0.000000 0.000000 0.000223 0.000028 -0.006286 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000903 0.000003 -0.006311 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002710 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000063 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000027 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000379 0.000000 -0.000180 26 C 0.401303 0.000000 0.000344 0.005919 -0.009775 0.000000 27 C -0.027618 0.000001 -0.000305 0.000150 -0.000297 0.000000 28 C -0.045354 0.000000 -0.000034 -0.000006 0.000011 0.000000 29 C -0.021626 0.000000 0.000054 0.000000 -0.000017 0.000000 30 C 0.501561 0.000000 0.000846 0.000003 0.000243 0.000000 31 C 4.678610 0.000000 0.002032 -0.000118 0.002276 0.000000 32 H 0.000000 0.554748 -0.000144 0.000000 0.000000 0.000000 33 H 0.002032 -0.000144 0.522067 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.360095 0.000004 -0.000003 35 H 0.002276 0.000000 -0.000002 0.000004 0.592383 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.500717 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002113 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001536 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.004000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030669 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000550 0.000006 0.001168 0.000026 0.001042 0.000000 45 H 0.000132 -0.000015 -0.000100 0.002614 0.000172 -0.000001 46 H 0.000052 0.000000 0.000000 0.000102 0.005073 0.000000 47 H 0.000072 0.000000 0.000000 -0.000050 -0.003246 0.000000 48 H 0.001672 0.000000 0.000000 -0.000037 -0.003412 0.000000 37 38 39 40 41 42 1 S -0.000047 0.000000 0.000000 0.000048 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000895 -0.001140 4 O 0.000000 0.000000 0.000000 0.000089 0.016803 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000012 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000007 0.000001 0.000000 0.010686 0.000003 0.000000 9 N -0.000001 0.000560 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000513 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014540 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000004 0.000000 0.000000 -0.000207 -0.000007 0.000000 17 C 0.005192 0.000004 0.000002 0.000352 0.000000 0.000000 18 C -0.011510 -0.000177 -0.000169 -0.012430 0.000000 0.000000 19 C -0.000221 -0.006550 -0.006662 -0.000206 0.000000 0.000000 20 C -0.036385 0.003085 0.003109 -0.038623 0.000000 0.000000 21 C 0.367354 -0.030503 0.000544 0.005106 0.000000 0.000000 22 C -0.034438 0.373847 0.004432 0.000533 0.000000 0.000000 23 C 0.003719 -0.041382 -0.041852 0.003814 0.000000 0.000000 24 C 0.000555 0.004394 0.374781 -0.037216 0.000000 0.000000 25 C 0.005142 0.000584 -0.030928 0.371816 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033473 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.363810 0.006010 28 C 0.000000 0.000000 0.000000 0.000000 -0.038212 -0.033812 29 C 0.000000 0.000000 0.000000 0.000000 0.006085 0.366965 30 C 0.000000 0.000000 0.000000 0.000000 -0.000248 -0.033600 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.004000 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 -0.000001 0.001536 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002113 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.583459 -0.005168 0.000016 -0.000148 0.000000 0.000000 38 H -0.005168 0.568873 -0.000145 0.000015 0.000000 0.000000 39 H 0.000016 -0.000145 0.568981 -0.005043 0.000000 0.000000 40 H -0.000148 0.000015 -0.005043 0.571685 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.557702 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.567557 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005823 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000074 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000148 -0.000701 0.000103 0.002974 -0.000248 2 F 0.000010 0.014832 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003350 -0.002249 0.011350 0.000157 0.000021 5 N 0.000000 -0.032221 -0.032452 -0.000001 0.000001 0.000000 6 N 0.000000 0.003075 0.004584 0.000000 0.000000 0.000000 7 N 0.000000 0.000128 -0.000214 0.000000 0.000000 0.000000 8 N 0.000000 0.000172 0.002787 0.004448 -0.000337 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000236 0.000063 0.000000 0.000000 0.000000 11 C -0.000003 -0.001096 0.004171 0.000000 0.000000 0.000000 12 C 0.000005 0.358299 0.368523 0.000409 -0.000067 0.000063 13 C -0.000130 -0.029004 -0.032648 -0.006703 0.004329 -0.008255 14 C 0.000000 0.000897 -0.009633 -0.033458 -0.029045 -0.028364 15 C 0.000001 -0.000123 0.000049 0.382377 0.379366 0.378351 16 C 0.000000 0.000326 0.006435 -0.008579 -0.003147 0.005315 17 C 0.000000 0.000000 -0.000112 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000544 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006016 -0.008922 0.005233 -0.001755 0.000075 0.008016 27 C 0.000246 -0.000183 -0.000084 0.000472 0.000015 0.000310 28 C 0.003326 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031470 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361259 0.000197 0.000000 0.000004 0.000000 -0.000018 31 C -0.030669 0.000550 0.000132 0.000052 0.000072 0.001672 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001168 -0.000100 0.000000 0.000000 0.000000 34 H 0.000000 0.000026 0.002614 0.000102 -0.000050 -0.000037 35 H 0.000002 0.001042 0.000172 0.005073 -0.003246 -0.003412 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000074 0.000003 -0.000003 42 H -0.005823 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.565075 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.562027 -0.023051 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023051 0.555282 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.573791 -0.028530 -0.026828 47 H 0.000000 -0.000001 -0.000003 -0.028530 0.584173 -0.027797 48 H -0.000001 -0.000006 -0.000005 -0.026828 -0.027797 0.576243 Mulliken charges: 1 1 S 0.290502 2 F -0.303285 3 F -0.304882 4 O -0.594549 5 N -0.258486 6 N -0.295605 7 N -0.501428 8 N -0.520811 9 N -0.527172 10 C 0.208808 11 C 0.278573 12 C -0.068215 13 C 0.267397 14 C -0.123787 15 C -0.310251 16 C 0.090359 17 C -0.343125 18 C 0.267142 19 C 0.254751 20 C 0.101724 21 C -0.131609 22 C -0.090445 23 C 0.093633 24 C -0.086523 25 C -0.121606 26 C -0.001176 27 C -0.161839 28 C 0.354083 29 C -0.143312 30 C -0.137672 31 C 0.311333 32 H 0.127686 33 H 0.153027 34 H 0.337890 35 H 0.132892 36 H 0.170280 37 H 0.120363 38 H 0.132564 39 H 0.132387 40 H 0.128169 41 H 0.137102 42 H 0.130050 43 H 0.132147 44 H 0.148657 45 H 0.150604 46 H 0.127552 47 H 0.121193 48 H 0.124912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290502 2 F -0.303285 3 F -0.304882 4 O -0.256660 5 N -0.258486 6 N -0.295605 7 N -0.501428 8 N -0.520811 9 N -0.527172 10 C 0.336493 11 C 0.431600 12 C 0.231046 13 C 0.267397 14 C 0.009106 15 C 0.063405 16 C 0.090359 17 C -0.172845 18 C 0.267142 19 C 0.254751 20 C 0.101724 21 C -0.011247 22 C 0.042120 23 C 0.093633 24 C 0.045864 25 C 0.006563 26 C -0.001176 27 C -0.024736 28 C 0.354083 29 C -0.013262 30 C -0.005524 31 C 0.311333 Electronic spatial extent (au): = 100140.1447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9323 Y= 0.6650 Z= -3.0116 Tot= 11.3590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4348 YY= -194.6774 ZZ= -229.4671 XY= -88.8138 XZ= -83.2045 YZ= -5.8846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4250 YY= 13.1824 ZZ= -21.6074 XY= -88.8138 XZ= -83.2045 YZ= -5.8846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6039 YYY= -5073.4481 ZZZ= -3855.0192 XYY= -926.0099 XXY= -1661.5686 XXZ= -1200.9048 XZZ= -936.0097 YZZ= -1534.1861 YYZ= -1187.5595 XYZ= -513.8254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.9758 YYYY= -93276.4430 ZZZZ= -58371.1333 XXXY= -2091.0953 XXXZ= -2706.0834 YYYX= -10949.0722 YYYZ= -26888.1332 ZZZX= -11738.0192 ZZZY= -23569.5753 XXYY= -15977.8469 XXZZ= -10777.7058 YYZZ= -21465.6864 XXYZ= -8351.2121 YYXZ= -4589.6289 ZZXY= -4993.0230 N-N= 3.103130102646D+03 E-N=-1.040708620483D+04 KE= 1.781551701817D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,-2.977908817,7. 9777192822,6.7061862681\F,-1.9957002431,10.8224910271,2.7855173613\F,2 .383723177,9.3450370755,-0.0874279383\O,1.1043155172,8.4280329561,4.46 51822646\N,1.1216453767,11.2426538439,5.0791572701\N,2.1584576486,10.9 676767354,5.9181554356\N,2.6718904542,12.7180398674,4.5661317497\N,-0. 4899411233,7.3695542691,6.5042158076\N,3.7577782695,4.1680974476,12.01 04293598\C,3.0562260234,11.8773506697,5.5687171643\C,1.4508190893,12.2 853446627,4.285612739\C,-0.0965237726,10.4490323144,5.108062934\C,-0.0 428456371,9.1996151446,4.1705714689\C,-1.3465053868,8.3377834003,4.378 2824061\C,-1.3699718012,7.1051623087,3.4503790303\C,-1.4706685076,7.88 8504551,5.8154724201\C,-2.1907027569,7.2683338103,8.0696581021\C,-0.86 9935012,7.0172045783,7.7900718177\C,2.9751535446,4.6526746555,11.29765 29747\C,0.1186827153,6.4165318559,8.7031859935\C,-0.1256760022,6.32779 17994,10.0857110515\C,0.8036412604,5.7488526514,10.9384245564\C,2.0117 391422,5.2481913656,10.4213502128\C,2.2710229274,5.3378951048,9.043266 6266\C,1.3320486388,5.9162304859,8.1988300065\C,0.077480169,9.64801065 25,2.7106514926\C,1.1912191479,9.2863500855,1.9441619794\C,1.294333126 6,9.7114827986,0.6256979463\C,0.3247439141,10.4954780802,0.0141281682\ C,-0.7909122512,10.8639907912,0.7651873489\C,-0.8913100255,10.43870803 82,2.0826444065\H,4.0184177952,11.9406482545,6.0585666585\H,0.78120743 6,12.6918149579,3.5413467008\H,0.9342124549,7.9884250747,5.3223365451\ H,-2.2055563894,8.970462814,4.1430418707\H,-2.741356254,7.0625327423,8 .9753951209\H,-1.042271614,6.728371532,10.5045923767\H,0.60504386,5.68 87480351,12.0026693182\H,3.2019760427,4.9525793914,8.6422572692\H,1.53 08831186,5.9770869114,7.1356587007\H,1.9692401676,8.675790669,2.382305 188\H,0.4414210336,10.8067413166,-1.0173977887\H,-1.5813187417,11.4742 449088,0.3433916035\H,-0.9342881292,11.0913477919,4.8347591164\H,-0.22 88716231,10.1248969209,6.1404622109\H,-0.4894629507,6.4825051493,3.622 9914342\H,-2.2640125026,6.5057329603,3.6404264393\H,-1.3809455097,7.41 12582609,2.4018868109\\Version=ES64L-G09RevD.01\HF=-1795.4422169\RMSD= 3.157e-09\RMSF=1.018e-06\Dipole=-4.3010858,0.2616485,-1.1848732\Quadru pole=6.2637698,9.8007694,-16.0645392,-66.0308817,-61.8605401,-4.375061 5\PG=C01 [X(C22H17F2N5O1S1)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 11 hours 16 minutes 56.0 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 06:17:07 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=-4,16=1,25=1,30=1,70=2,71=2,72=25,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=25,98=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=2,18=1,28=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-4888.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.977908817,7.9777192822,6.7061862681 F,0,-1.9957002431,10.8224910271,2.7855173613 F,0,2.383723177,9.3450370755,-0.0874279383 O,0,1.1043155172,8.4280329561,4.4651822646 N,0,1.1216453767,11.2426538439,5.0791572701 N,0,2.1584576486,10.9676767354,5.9181554356 N,0,2.6718904542,12.7180398674,4.5661317497 N,0,-0.4899411233,7.3695542691,6.5042158076 N,0,3.7577782695,4.1680974476,12.0104293598 C,0,3.0562260234,11.8773506697,5.5687171643 C,0,1.4508190893,12.2853446627,4.285612739 C,0,-0.0965237726,10.4490323144,5.108062934 C,0,-0.0428456371,9.1996151446,4.1705714689 C,0,-1.3465053868,8.3377834003,4.3782824061 C,0,-1.3699718012,7.1051623087,3.4503790303 C,0,-1.4706685076,7.888504551,5.8154724201 C,0,-2.1907027569,7.2683338103,8.0696581021 C,0,-0.869935012,7.0172045783,7.7900718177 C,0,2.9751535446,4.6526746555,11.2976529747 C,0,0.1186827153,6.4165318559,8.7031859935 C,0,-0.1256760022,6.3277917994,10.0857110515 C,0,0.8036412604,5.7488526514,10.9384245564 C,0,2.0117391422,5.2481913656,10.4213502128 C,0,2.2710229274,5.3378951048,9.0432666266 C,0,1.3320486388,5.9162304859,8.1988300065 C,0,0.077480169,9.6480106525,2.7106514926 C,0,1.1912191479,9.2863500855,1.9441619794 C,0,1.2943331266,9.7114827986,0.6256979463 C,0,0.3247439141,10.4954780802,0.0141281682 C,0,-0.7909122512,10.8639907912,0.7651873489 C,0,-0.8913100255,10.4387080382,2.0826444065 H,0,4.0184177952,11.9406482545,6.0585666585 H,0,0.781207436,12.6918149579,3.5413467008 H,0,0.9342124549,7.9884250747,5.3223365451 H,0,-2.2055563894,8.970462814,4.1430418707 H,0,-2.741356254,7.0625327423,8.9753951209 H,0,-1.042271614,6.728371532,10.5045923767 H,0,0.60504386,5.6887480351,12.0026693182 H,0,3.2019760427,4.9525793914,8.6422572692 H,0,1.5308831186,5.9770869114,7.1356587007 H,0,1.9692401676,8.675790669,2.382305188 H,0,0.4414210336,10.8067413166,-1.0173977887 H,0,-1.5813187417,11.4742449088,0.3433916035 H,0,-0.9342881292,11.0913477919,4.8347591164 H,0,-0.2288716231,10.1248969209,6.1404622109 H,0,-0.4894629507,6.4825051493,3.6229914342 H,0,-2.2640125026,6.5057329603,3.6404264393 H,0,-1.3809455097,7.4112582609,2.4018868109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.753 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7268 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3642 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3526 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4135 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9782 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3618 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.351 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4542 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.325 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3255 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3059 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1642 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.563 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5765 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0925 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.093 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4738 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.432 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4068 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.406 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0845 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4062 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4051 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.389 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3995 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3993 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3888 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.388 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3312 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.667 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4028 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0205 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5672 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.4012 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3557 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6013 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2252 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5686 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2046 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.615 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9504 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4317 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3023 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4896 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4271 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.299 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.544 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6158 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8285 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1958 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1361 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.243 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8972 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5186 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7183 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8448 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7742 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4649 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7335 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2041 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3729 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2408 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7032 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6205 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6369 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2012 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4491 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6047 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.9255 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6604 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5392 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7869 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9535 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6296 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4125 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2048 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1106 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6844 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9212 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2063 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8649 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8599 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.236 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9021 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0671 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1693 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7633 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8742 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8946 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2309 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.895 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3696 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7336 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.583 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5947 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8186 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9862 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7623 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2515 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5068 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8849 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6083 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0707 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4045 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5248 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2163 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5042 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2796 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2229 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4772 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2998 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9718 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0369 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0527 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4555 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3495 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4257 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.5927 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.8008 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.0818 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0201 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.0024 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0636 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4763 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.9322 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6551 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.4072 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 148.7512 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.0391 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.3476 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.494 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -149.2062 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0292 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5893 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0659 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.618 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0751 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4625 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4413 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8197 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7281 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9817 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.6593 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.6284 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.9609 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.4947 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.5361 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.8745 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.0022 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.967 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.3777 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.7433 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.633 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.8686 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.5114 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1123 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.1232 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.4781 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.8544 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9101 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.5399 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8213 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.7413 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5401 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.6149 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1036 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.8834 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.8804 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4331 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2797 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7173 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4038 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7032 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2998 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3867 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1731 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.5929 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1483 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0857 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1988 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5672 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6728 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9061 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9737 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2596 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.2674 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.8495 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.5387 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.3444 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3473 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.6623 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5375 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.453 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5195 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0063 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3666 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8798 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3416 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8303 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6622 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8265 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8568 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0322 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3664 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4583 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9753 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1705 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2003 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9949 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0028 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5143 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8013 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2899 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3262 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6736 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0046 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9952 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.5292 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3543 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.836 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0475 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9695 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0404 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0303 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9598 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9673 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0195 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0427 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9705 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0003 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.964 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9869 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0494 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8398 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0456 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1957 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.977909 7.977719 6.706186 2 9 0 -1.995700 10.822491 2.785517 3 9 0 2.383723 9.345037 -0.087428 4 8 0 1.104316 8.428033 4.465182 5 7 0 1.121645 11.242654 5.079157 6 7 0 2.158458 10.967677 5.918155 7 7 0 2.671890 12.718040 4.566132 8 7 0 -0.489941 7.369554 6.504216 9 7 0 3.757778 4.168097 12.010429 10 6 0 3.056226 11.877351 5.568717 11 6 0 1.450819 12.285345 4.285613 12 6 0 -0.096524 10.449032 5.108063 13 6 0 -0.042846 9.199615 4.170571 14 6 0 -1.346505 8.337783 4.378282 15 6 0 -1.369972 7.105162 3.450379 16 6 0 -1.470669 7.888505 5.815472 17 6 0 -2.190703 7.268334 8.069658 18 6 0 -0.869935 7.017205 7.790072 19 6 0 2.975154 4.652675 11.297653 20 6 0 0.118683 6.416532 8.703186 21 6 0 -0.125676 6.327792 10.085711 22 6 0 0.803641 5.748853 10.938425 23 6 0 2.011739 5.248191 10.421350 24 6 0 2.271023 5.337895 9.043267 25 6 0 1.332049 5.916230 8.198830 26 6 0 0.077480 9.648011 2.710651 27 6 0 1.191219 9.286350 1.944162 28 6 0 1.294333 9.711483 0.625698 29 6 0 0.324744 10.495478 0.014128 30 6 0 -0.790912 10.863991 0.765187 31 6 0 -0.891310 10.438708 2.082644 32 1 0 4.018418 11.940648 6.058567 33 1 0 0.781207 12.691815 3.541347 34 1 0 0.934212 7.988425 5.322337 35 1 0 -2.205556 8.970463 4.143042 36 1 0 -2.741356 7.062533 8.975395 37 1 0 -1.042272 6.728372 10.504592 38 1 0 0.605044 5.688748 12.002669 39 1 0 3.201976 4.952579 8.642257 40 1 0 1.530883 5.977087 7.135659 41 1 0 1.969240 8.675791 2.382305 42 1 0 0.441421 10.806741 -1.017398 43 1 0 -1.581319 11.474245 0.343392 44 1 0 -0.934288 11.091348 4.834759 45 1 0 -0.228872 10.124897 6.140462 46 1 0 -0.489463 6.482505 3.622991 47 1 0 -2.264013 6.505733 3.640426 48 1 0 -1.380946 7.411258 2.401887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942581 0.000000 3 F 8.761841 5.442062 0.000000 4 O 4.678615 4.262018 4.817057 0.000000 5 N 5.487565 3.892963 5.646892 2.880860 0.000000 6 N 5.995256 5.204952 6.225009 3.110006 1.361804 7 N 7.679239 5.343229 5.754633 4.568549 2.200731 8 N 2.569171 5.293279 7.457228 2.796371 4.430452 9 N 9.381775 12.746861 13.230528 9.061935 10.248955 10 C 7.274046 5.863522 6.233526 4.114066 2.094066 11 C 6.635393 4.033450 5.351561 3.877004 1.351026 12 C 4.118709 3.023336 5.862044 2.437160 1.454169 13 C 4.066567 2.892359 4.903054 1.413546 2.521026 14 C 2.865355 3.021941 5.905229 2.454021 3.875728 15 C 3.734581 3.827807 5.623464 2.983607 5.097049 16 C 1.753027 4.250243 7.198754 2.957181 4.302623 17 C 1.726840 6.371201 9.579985 5.019392 5.975782 18 C 2.557528 6.386949 8.835163 4.116187 5.400914 19 C 8.220489 11.628950 12.328346 8.027205 9.248406 20 C 4.001774 7.674757 9.538419 4.793567 6.118086 21 C 4.720030 8.774516 10.903835 6.124887 7.125816 22 C 6.097525 10.002400 11.704641 7.012223 8.038283 23 C 6.793331 10.268317 11.285253 6.812543 8.078668 24 C 6.323124 9.351211 9.971934 5.645265 7.204263 25 C 5.005343 8.028030 9.029109 4.505679 6.176359 26 C 5.299960 2.383922 3.638653 2.370889 3.040228 27 C 6.463050 3.636490 2.356452 2.664546 3.695965 28 C 7.630880 4.089435 1.352628 4.052776 4.712495 29 C 7.875930 3.629325 2.360768 4.969300 5.181490 30 C 6.957657 2.352652 3.621116 4.818272 4.734089 31 C 5.638040 1.364184 4.078133 3.701597 3.698298 32 H 8.066772 6.937777 6.868965 4.834184 3.136515 33 H 6.809542 3.431744 5.190085 4.374667 2.140287 34 H 4.149680 4.801226 5.762554 0.978214 3.268680 35 H 2.855132 2.305845 6.252893 3.369459 4.136355 36 H 2.458217 7.280651 10.658847 6.082417 6.897598 37 H 4.442460 8.789480 11.435702 6.631075 7.382183 38 H 6.791883 10.866236 12.755493 8.035339 8.890881 39 H 7.147784 9.786373 9.806662 5.824681 7.522532 40 H 4.951382 7.405300 8.015198 3.649732 5.667704 41 H 6.607385 4.526771 2.592155 2.268889 3.818405 42 H 8.907802 4.516854 2.602683 6.013016 6.149854 43 H 7.393329 2.561342 4.521138 5.786294 5.457758 44 H 4.168130 2.323418 6.187627 3.374276 2.075930 45 H 3.533783 3.855383 6.798562 2.731904 2.049304 46 H 4.234869 4.669646 5.496954 2.652262 5.232122 47 H 3.474950 4.408771 6.599999 3.964983 5.997587 48 H 4.625815 3.487349 4.910083 3.386376 5.301918 6 7 8 9 10 6 N 0.000000 7 N 2.270540 0.000000 8 N 4.505992 6.508429 0.000000 9 N 9.268652 11.388513 7.655771 0.000000 10 C 1.324991 1.363690 5.811255 10.070770 0.000000 11 C 2.214091 1.325493 5.731819 11.440479 2.095268 12 C 2.451567 3.620249 3.403998 10.096952 3.491723 13 C 3.320516 4.461566 2.999152 10.061028 4.327739 14 C 4.644600 5.947221 2.488124 10.084129 5.773189 15 C 5.784354 7.006137 3.189087 10.401665 6.844879 16 C 4.760504 6.484293 1.305949 8.919393 6.038589 17 C 6.101582 8.100544 2.313751 7.779818 7.418086 18 C 5.318032 7.445659 1.386352 6.880738 6.631001 19 C 8.335781 10.509779 6.508867 1.164202 9.220804 20 C 5.712267 7.958837 2.472680 5.407063 6.947992 21 C 6.641861 8.895359 3.747675 4.842524 7.831050 22 C 7.367140 9.626320 4.895124 3.517799 8.453779 23 C 7.280989 9.514096 5.109063 2.596233 8.281591 24 C 6.439987 8.641294 4.265834 3.518938 7.446712 25 C 5.603707 7.826639 2.881582 4.844422 6.739825 26 C 4.044758 4.427059 4.461442 11.404381 4.691633 27 C 4.422107 4.565480 5.224414 11.580737 4.830004 28 C 5.507707 5.144324 6.574590 12.899992 5.677032 29 C 6.200243 5.582975 7.249576 13.990451 6.342241 30 C 5.938233 5.465865 6.725929 13.855722 6.237088 31 C 4.928695 4.905044 5.397323 12.629153 5.459436 32 H 2.103768 2.155188 6.435744 9.793117 1.081560 33 H 3.243253 2.150710 6.222610 12.378978 3.154250 34 H 3.275625 5.095157 1.951423 8.203537 4.437047 35 H 5.117080 6.165454 3.328872 10.978154 6.178099 36 H 6.971732 8.984965 3.357061 7.734852 8.270422 37 H 7.017961 9.216097 4.088911 5.644734 8.226332 38 H 8.203749 10.439583 5.852956 3.500310 9.257583 39 H 6.685137 8.786249 4.903391 3.502701 7.577622 40 H 5.175147 7.303753 2.534051 5.656403 6.292463 41 H 4.217912 4.647859 4.974331 10.780489 4.645939 42 H 7.146748 6.309030 8.322041 14.993135 7.166611 43 H 6.732052 6.121139 7.483004 14.765010 6.998096 44 H 3.279347 3.965200 4.103203 11.019851 4.132880 45 H 2.541464 4.197300 2.791485 9.264629 3.766942 46 H 5.691751 7.054471 3.014682 9.682182 6.742560 47 H 6.682457 7.988293 3.477759 10.572769 7.802405 48 H 6.126959 7.019357 4.198182 11.368758 7.047218 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 3.430160 1.562951 0.000000 14 C 4.839096 2.559767 1.576524 0.000000 15 C 5.957245 3.943482 2.581990 1.543020 0.000000 16 C 5.496159 2.990820 2.542319 1.510888 2.493478 17 C 7.262925 4.824259 4.852424 3.934799 4.694461 18 C 6.739468 4.423661 4.306713 3.689357 4.369291 19 C 10.476161 9.019090 8.976540 8.951785 9.299168 20 C 7.465421 5.406689 5.321300 4.954066 5.502934 21 C 8.462796 6.462388 6.575949 6.172944 6.795602 22 C 9.349036 7.542884 7.643830 7.373002 7.914227 23 C 9.353258 7.728165 7.675109 7.572454 7.967355 24 C 8.460205 6.871305 6.634005 6.621776 6.903656 25 C 7.476162 5.669211 5.375669 5.256915 5.591266 26 C 3.364832 2.533672 1.531961 2.554491 3.018011 27 C 3.813627 3.608377 2.547025 3.642083 3.685915 28 C 4.477078 4.750796 3.823112 4.789882 4.676564 29 C 4.766261 5.111535 4.369257 5.147287 5.116065 30 C 4.408968 4.417571 3.863469 4.443519 4.655573 31 C 3.707925 3.128090 2.571902 3.145003 3.634879 32 H 3.139227 4.478964 5.250871 6.677304 7.695408 33 H 1.080523 2.873167 3.642862 4.917846 5.987198 34 H 4.450303 2.676363 1.936023 2.492983 3.097361 35 H 4.937393 2.750537 2.174991 1.092515 2.158085 36 H 8.175950 5.780984 5.910619 4.970444 5.692830 37 H 8.704663 6.622710 6.872097 6.341486 7.071866 38 H 10.187413 8.407622 8.607422 8.304048 8.890927 39 H 8.707258 7.319947 6.968655 7.094348 7.245131 40 H 6.922665 5.172803 4.653284 4.631995 4.823774 41 H 4.113420 3.852470 2.742404 3.884886 3.841613 42 H 5.597059 6.159433 5.452742 6.197241 6.078146 43 H 5.039132 5.094877 4.710429 5.115943 5.365344 44 H 2.723220 1.090465 2.194189 2.821420 4.242170 45 H 3.305959 1.090150 2.184313 2.747391 4.202077 46 H 6.154406 4.253607 2.807490 2.178771 1.092151 47 H 6.900736 4.733030 3.531521 2.177765 1.093043 48 H 5.943402 4.266286 2.849031 2.183065 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446306 0.000000 18 C 2.240332 1.373194 0.000000 19 C 7.764679 6.629306 5.716540 0.000000 20 C 3.609935 2.541689 1.473754 4.242862 0.000000 21 C 4.741283 3.035362 2.509815 3.726924 1.406756 22 C 5.999603 4.416417 3.784402 2.458885 2.431307 23 C 6.349215 5.222255 4.284516 1.432031 2.810831 24 C 5.560982 4.957974 3.775738 2.459184 2.431395 25 C 4.174384 3.775533 2.495588 3.728146 1.406035 26 C 3.890056 6.287008 5.798211 10.348260 6.808423 27 C 4.901700 7.282272 6.600912 10.589673 7.420957 28 C 6.156480 8.574788 7.954335 11.929263 8.802538 29 C 6.608738 9.035126 8.601799 12.980021 9.601041 30 C 5.900929 8.260960 8.009557 12.794395 9.144347 31 C 4.557763 6.898118 6.654462 11.547472 7.812142 32 H 6.827081 8.026717 7.150832 9.036093 7.260703 33 H 5.771861 7.664985 7.278677 11.384264 8.152466 34 H 2.456953 4.222725 3.207481 7.141224 3.816553 35 H 2.123139 4.279694 4.347405 9.832167 5.720102 36 H 3.504567 1.079784 2.215686 6.624106 2.944697 37 H 4.849462 2.745789 2.735278 4.590988 2.165669 38 H 6.886865 5.077388 4.656859 2.681029 3.413621 39 H 6.200321 5.896743 4.644282 2.681887 3.413732 40 H 3.795487 4.048441 2.697041 4.600237 2.155125 41 H 4.923355 7.185544 6.328962 9.832637 6.962927 42 H 7.672047 10.100643 9.677384 13.998315 10.670888 43 H 6.543198 8.817949 8.707716 13.685434 9.917491 44 H 3.392301 5.163195 5.033553 9.925182 6.158521 45 H 2.578590 3.966173 3.576301 8.173592 4.521097 46 H 2.783266 4.825411 4.218438 8.616976 5.116891 47 H 2.696716 4.495000 4.407336 9.461279 5.596135 48 H 3.447953 5.727108 5.426688 10.282025 6.553223 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418002 1.406246 0.000000 24 C 2.794772 2.431814 1.405130 0.000000 25 C 2.419641 2.795104 2.418233 1.388963 0.000000 26 C 8.090527 9.133838 9.085959 7.968108 6.754275 27 C 8.761969 9.672686 9.425641 8.194728 7.106223 28 C 10.146804 11.058732 10.788440 9.536124 8.470991 29 C 10.909137 11.920572 11.776682 10.578942 9.432577 30 C 10.387098 11.497913 11.516664 10.413442 9.178580 31 C 9.029668 10.163289 10.242225 9.190697 7.924888 32 H 8.055778 8.513879 8.237088 7.453735 6.934761 33 H 9.173436 10.145048 10.210592 9.304344 8.240396 34 H 5.154687 6.047576 5.888114 4.760010 3.567419 35 H 6.828245 8.100078 8.429593 7.566209 6.188085 36 H 2.935035 4.259841 5.289096 5.301219 4.302289 37 H 1.084469 2.134259 3.394826 3.879023 3.407860 38 H 2.148734 1.084283 2.161817 3.414183 3.879366 39 H 3.879180 3.414447 2.160838 1.084412 2.149856 40 H 3.401469 3.878402 3.399747 2.143675 1.083315 41 H 8.321312 9.117717 8.739364 7.456610 6.469401 42 H 11.985892 12.986729 12.814380 11.596236 10.471350 43 H 11.113850 12.276924 12.378976 11.321800 10.054210 44 H 7.135672 8.295624 8.604159 7.815867 6.575340 45 H 5.476645 6.575431 6.865027 6.131161 4.938241 46 H 6.474799 7.464980 7.348280 6.189491 4.957506 47 H 6.793073 7.952619 8.114456 7.149900 5.835941 48 H 7.860710 8.967078 8.972233 7.857712 6.572670 26 27 28 29 30 26 C 0.000000 27 C 1.399542 0.000000 28 C 2.414910 1.389143 0.000000 29 C 2.837354 2.436760 1.388801 0.000000 30 C 2.453068 2.794240 2.386625 1.394482 0.000000 31 C 1.399339 2.384121 2.725543 2.400160 1.388034 32 H 5.656475 5.653908 6.473475 7.229591 7.232476 33 H 3.232651 3.783689 4.200796 4.180135 3.676896 34 H 3.210781 3.628047 5.015678 5.902020 5.657963 35 H 2.779041 4.058687 5.016976 5.077009 4.122689 36 H 7.340133 8.357557 9.644748 10.074244 9.255421 37 H 8.397836 9.209381 10.580701 11.229856 10.584070 38 H 10.114133 10.698594 12.086893 12.919301 12.450415 39 H 8.184955 8.227344 9.515854 10.651141 10.627143 40 H 5.930325 6.165893 7.508745 8.519790 8.357958 41 H 2.152157 1.081697 2.147982 3.409383 3.875788 42 H 3.920901 3.412422 2.151003 1.083764 2.167841 43 H 3.419161 3.877669 3.384731 2.167827 1.084004 44 H 2.760205 4.016385 4.958526 5.017839 4.078439 45 H 3.476330 4.508742 5.736174 6.162450 5.454881 46 H 3.342785 3.674875 4.753104 5.458093 5.239784 47 H 4.027528 4.748449 5.659262 5.980783 5.425075 48 H 2.688011 3.215822 3.950063 4.257133 3.866301 31 32 33 34 35 31 C 0.000000 32 H 6.493782 0.000000 33 H 3.162533 4.168954 0.000000 34 H 4.453316 5.066994 5.031621 0.000000 35 H 2.851004 7.157450 4.809497 3.494751 0.000000 36 H 7.895014 8.831673 8.580568 5.264211 5.222922 37 H 9.204270 8.517368 9.347434 5.687706 6.844672 38 H 11.099914 9.277378 10.984897 7.072744 8.968995 39 H 9.480565 7.495008 9.579936 5.037954 8.101095 40 H 7.162823 6.550727 7.653017 2.773019 5.645975 41 H 3.373488 5.326661 4.345486 3.191792 4.540479 42 H 3.394390 8.009365 4.944806 6.955428 6.083465 43 H 2.138562 8.014849 4.158236 6.577897 4.593032 44 H 2.828767 5.171877 2.679055 3.654744 2.567635 45 H 4.123492 4.619862 3.790083 2.566438 3.038040 46 H 4.264468 7.486277 6.338517 2.680004 3.066816 47 H 4.447391 8.651857 6.895708 3.905873 2.516134 48 H 3.083360 7.939761 5.818724 3.771221 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.310194 0.000000 38 H 4.716998 2.457377 0.000000 39 H 6.315543 4.963403 4.310263 0.000000 40 H 4.776490 4.305260 4.962672 2.472247 0.000000 41 H 8.262031 8.878806 10.165376 7.387079 5.483569 42 H 11.135757 12.312218 13.990810 11.627588 9.538596 43 H 9.763215 11.227818 13.198140 11.588063 9.275745 44 H 6.053240 7.155014 9.106951 8.324074 6.125918 45 H 4.871088 5.589601 7.398669 6.691977 4.614269 46 H 5.835725 6.908146 8.488050 6.415639 4.083635 47 H 5.385144 6.975600 8.878404 7.570180 5.186265 48 H 6.721855 8.138481 9.954206 8.123453 5.739703 41 42 43 44 45 41 H 0.000000 42 H 4.293386 0.000000 43 H 4.959333 2.527605 0.000000 44 H 4.503324 6.018415 4.553860 0.000000 45 H 4.588611 7.221438 6.103760 1.771017 0.000000 46 H 3.520657 6.410833 6.071688 4.786197 4.435379 47 H 4.920615 6.892994 6.001885 4.921632 4.846682 48 H 3.580945 5.151877 4.559102 4.434121 4.761098 46 47 48 46 H 0.000000 47 H 1.774787 0.000000 48 H 1.774379 1.770244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270011 0.0712494 0.0648031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1301026460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4888.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3669 3455. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3078 2976. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -1795.44221686 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13178919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 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= 9.8629, EpsInf= 2.0435) 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=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.15D+02 1.14D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.00D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.05D+00 9.76D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.74D-03 5.85D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.32D-05 2.17D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.62D-08 7.85D-06. 33 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.41D-11 2.18D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.33D-14 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 882 with 147 vectors. Isotropic polarizability for W= 0.000000 362.45 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 -- -88.93300 -24.72361 -24.71096 -19.15183 -14.42625 Alpha occ. eigenvalues -- -14.36034 -14.35965 -14.34427 -14.32925 -10.28433 Alpha occ. eigenvalues -- -10.28018 -10.27729 -10.27508 -10.25577 -10.24723 Alpha occ. eigenvalues -- -10.24080 -10.24056 -10.24039 -10.23539 -10.23525 Alpha occ. eigenvalues -- -10.22794 -10.22398 -10.22128 -10.21910 -10.21848 Alpha occ. eigenvalues -- -10.21245 -10.21222 -10.21020 -10.20937 -10.20634 Alpha occ. eigenvalues -- -10.18742 -7.99418 -5.95800 -5.95435 -5.95155 Alpha occ. eigenvalues -- -1.23094 -1.22189 -1.07919 -1.03725 -0.98570 Alpha occ. eigenvalues -- -0.91535 -0.90631 -0.88161 -0.87996 -0.84630 Alpha occ. eigenvalues -- -0.82783 -0.81709 -0.80273 -0.77976 -0.76958 Alpha occ. eigenvalues -- -0.75928 -0.74323 -0.73505 -0.67721 -0.66431 Alpha occ. eigenvalues -- -0.64907 -0.63525 -0.63078 -0.62659 -0.60821 Alpha occ. eigenvalues -- -0.59715 -0.59460 -0.56501 -0.56306 -0.54617 Alpha occ. eigenvalues -- -0.53947 -0.53621 -0.52463 -0.51709 -0.50069 Alpha occ. eigenvalues -- -0.49094 -0.48266 -0.47924 -0.47355 -0.46503 Alpha occ. eigenvalues -- -0.46369 -0.46194 -0.45274 -0.44556 -0.44244 Alpha occ. eigenvalues -- -0.44008 -0.43640 -0.43233 -0.42851 -0.42618 Alpha occ. eigenvalues -- -0.41925 -0.41121 -0.40540 -0.40376 -0.38756 Alpha occ. eigenvalues -- -0.38554 -0.38162 -0.38045 -0.37412 -0.37052 Alpha occ. eigenvalues -- -0.36619 -0.35898 -0.35472 -0.35164 -0.34411 Alpha occ. eigenvalues -- -0.33813 -0.33323 -0.30515 -0.30191 -0.29161 Alpha occ. eigenvalues -- -0.28986 -0.28730 -0.28223 -0.27456 -0.26901 Alpha occ. eigenvalues -- -0.26205 -0.24660 -0.23625 Alpha virt. eigenvalues -- -0.06906 -0.03943 -0.02582 -0.02009 -0.00618 Alpha virt. eigenvalues -- 0.00284 0.00523 0.02738 0.02786 0.04931 Alpha virt. eigenvalues -- 0.07355 0.08029 0.09278 0.09695 0.09994 Alpha virt. eigenvalues -- 0.11230 0.11796 0.12491 0.12711 0.13371 Alpha virt. eigenvalues -- 0.14273 0.14327 0.14731 0.15052 0.15996 Alpha virt. eigenvalues -- 0.16120 0.16509 0.16994 0.17120 0.17274 Alpha virt. eigenvalues -- 0.17644 0.18619 0.18999 0.19732 0.20390 Alpha virt. eigenvalues -- 0.21682 0.22113 0.22264 0.22748 0.23797 Alpha virt. eigenvalues -- 0.24343 0.25119 0.25656 0.26252 0.26902 Alpha virt. eigenvalues -- 0.27968 0.29244 0.29463 0.30408 0.30896 Alpha virt. eigenvalues -- 0.31918 0.32301 0.33122 0.33970 0.35406 Alpha virt. eigenvalues -- 0.36082 0.37595 0.38155 0.38995 0.39527 Alpha virt. eigenvalues -- 0.41977 0.42377 0.43570 0.45598 0.46840 Alpha virt. eigenvalues -- 0.47791 0.48298 0.48950 0.49660 0.50238 Alpha virt. eigenvalues -- 0.50682 0.51599 0.51978 0.52124 0.52847 Alpha virt. eigenvalues -- 0.53559 0.53697 0.53988 0.54803 0.55030 Alpha virt. eigenvalues -- 0.55451 0.56022 0.56304 0.57059 0.57400 Alpha virt. eigenvalues -- 0.57637 0.57707 0.58025 0.58581 0.58898 Alpha virt. eigenvalues -- 0.59015 0.59520 0.59790 0.60728 0.61187 Alpha virt. eigenvalues -- 0.62102 0.62347 0.63349 0.64187 0.64397 Alpha virt. eigenvalues -- 0.64730 0.64983 0.65192 0.66156 0.66940 Alpha virt. eigenvalues -- 0.68594 0.69089 0.69506 0.70120 0.71246 Alpha virt. eigenvalues -- 0.71491 0.72494 0.72975 0.74166 0.75473 Alpha virt. eigenvalues -- 0.75957 0.76288 0.77145 0.77196 0.77498 Alpha virt. eigenvalues -- 0.78238 0.78392 0.78674 0.79095 0.80236 Alpha virt. eigenvalues -- 0.80608 0.80923 0.81140 0.81530 0.82700 Alpha virt. eigenvalues -- 0.82845 0.82934 0.83808 0.84353 0.85094 Alpha virt. eigenvalues -- 0.85322 0.85937 0.86398 0.86971 0.87281 Alpha virt. eigenvalues -- 0.87710 0.88095 0.88854 0.89287 0.90530 Alpha virt. eigenvalues -- 0.91219 0.91261 0.92588 0.93154 0.93297 Alpha virt. eigenvalues -- 0.94346 0.95198 0.95535 0.96835 0.97279 Alpha virt. eigenvalues -- 0.99018 0.99217 1.00302 1.00845 1.01346 Alpha virt. eigenvalues -- 1.01679 1.03630 1.05451 1.08001 1.08881 Alpha virt. eigenvalues -- 1.09094 1.09724 1.10290 1.10769 1.11930 Alpha virt. eigenvalues -- 1.12855 1.13759 1.15506 1.16024 1.16704 Alpha virt. eigenvalues -- 1.18316 1.19080 1.19550 1.19995 1.21281 Alpha virt. eigenvalues -- 1.21913 1.22576 1.23873 1.25938 1.26751 Alpha virt. eigenvalues -- 1.27149 1.27397 1.28231 1.29951 1.30892 Alpha virt. eigenvalues -- 1.32375 1.33130 1.33737 1.34514 1.35035 Alpha virt. eigenvalues -- 1.35808 1.36359 1.36816 1.37342 1.37608 Alpha virt. eigenvalues -- 1.37789 1.38754 1.39619 1.39742 1.41413 Alpha virt. eigenvalues -- 1.42337 1.42673 1.43296 1.44744 1.45902 Alpha virt. eigenvalues -- 1.46353 1.47476 1.48278 1.49660 1.49942 Alpha virt. eigenvalues -- 1.50191 1.51338 1.52214 1.52830 1.53533 Alpha virt. eigenvalues -- 1.54607 1.56276 1.58363 1.59543 1.61969 Alpha virt. eigenvalues -- 1.62931 1.65305 1.65647 1.67496 1.68724 Alpha virt. eigenvalues -- 1.69416 1.72151 1.73994 1.74217 1.75068 Alpha virt. eigenvalues -- 1.75739 1.76522 1.76804 1.78070 1.78736 Alpha virt. eigenvalues -- 1.79617 1.79794 1.80981 1.81367 1.82019 Alpha virt. eigenvalues -- 1.82343 1.83407 1.83614 1.84923 1.85663 Alpha virt. eigenvalues -- 1.86031 1.87139 1.87719 1.88716 1.89607 Alpha virt. eigenvalues -- 1.90746 1.91160 1.92010 1.92455 1.92514 Alpha virt. eigenvalues -- 1.93030 1.93168 1.93566 1.94149 1.95463 Alpha virt. eigenvalues -- 1.95654 1.95956 1.96385 1.97109 1.97502 Alpha virt. eigenvalues -- 1.99269 1.99879 2.01724 2.01771 2.04042 Alpha virt. eigenvalues -- 2.04341 2.05381 2.05806 2.05986 2.06986 Alpha virt. eigenvalues -- 2.08359 2.08652 2.09657 2.10384 2.10481 Alpha virt. eigenvalues -- 2.10820 2.12652 2.13468 2.14031 2.15267 Alpha virt. eigenvalues -- 2.15744 2.17236 2.20021 2.21239 2.21781 Alpha virt. eigenvalues -- 2.22366 2.23347 2.23483 2.25281 2.25652 Alpha virt. eigenvalues -- 2.26562 2.27306 2.28053 2.28511 2.28949 Alpha virt. eigenvalues -- 2.29610 2.31017 2.31426 2.31699 2.32541 Alpha virt. eigenvalues -- 2.33882 2.34342 2.35014 2.35447 2.36207 Alpha virt. eigenvalues -- 2.38226 2.38663 2.39499 2.39690 2.40032 Alpha virt. eigenvalues -- 2.40438 2.42468 2.43415 2.44188 2.45130 Alpha virt. eigenvalues -- 2.46483 2.47870 2.48194 2.49026 2.49380 Alpha virt. eigenvalues -- 2.49957 2.50479 2.51016 2.52485 2.53317 Alpha virt. eigenvalues -- 2.54647 2.56190 2.56812 2.57095 2.58206 Alpha virt. eigenvalues -- 2.58389 2.59145 2.60563 2.61231 2.62112 Alpha virt. eigenvalues -- 2.62547 2.63662 2.63903 2.64763 2.65251 Alpha virt. eigenvalues -- 2.65490 2.67463 2.67781 2.69139 2.69845 Alpha virt. eigenvalues -- 2.70654 2.71968 2.73477 2.74348 2.74600 Alpha virt. eigenvalues -- 2.76536 2.77247 2.78656 2.80212 2.81120 Alpha virt. eigenvalues -- 2.81877 2.82802 2.83375 2.85640 2.87172 Alpha virt. eigenvalues -- 2.88484 2.89834 2.90554 2.92425 2.92923 Alpha virt. eigenvalues -- 2.94795 2.96062 3.00856 3.02401 3.04439 Alpha virt. eigenvalues -- 3.04547 3.05203 3.06444 3.07366 3.11260 Alpha virt. eigenvalues -- 3.12945 3.16378 3.16918 3.18411 3.20277 Alpha virt. eigenvalues -- 3.21967 3.24400 3.25206 3.28458 3.32253 Alpha virt. eigenvalues -- 3.35034 3.35215 3.37526 3.38617 3.44765 Alpha virt. eigenvalues -- 3.45952 3.46629 3.47287 3.48578 3.50195 Alpha virt. eigenvalues -- 3.51199 3.55856 3.57671 3.75501 3.77708 Alpha virt. eigenvalues -- 3.82005 3.93878 4.01286 4.03889 4.04049 Alpha virt. eigenvalues -- 4.07778 4.09448 4.10914 4.13127 4.13818 Alpha virt. eigenvalues -- 4.16736 4.19867 4.22463 4.24426 4.29225 Alpha virt. eigenvalues -- 4.31706 4.36402 4.38198 4.41124 4.42238 Alpha virt. eigenvalues -- 4.43066 4.45318 4.50585 4.61624 4.62548 Alpha virt. eigenvalues -- 4.65963 4.73474 4.83344 4.89034 5.25309 Alpha virt. eigenvalues -- 5.71265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.335064 -0.000061 0.000000 -0.000416 -0.000008 -0.000002 2 F -0.000061 9.102323 0.000000 0.000017 -0.000066 -0.000001 3 F 0.000000 0.000000 9.094180 0.000000 0.000000 0.000000 4 O -0.000416 0.000017 0.000000 8.235912 -0.002395 0.003452 5 N -0.000008 -0.000066 0.000000 -0.002395 6.670082 0.287629 6 N -0.000002 -0.000001 0.000000 0.003452 0.287629 6.795007 7 N 0.000000 0.000000 0.000000 -0.000026 -0.075285 -0.065785 8 N -0.080814 0.000000 0.000000 -0.017480 -0.000004 -0.000028 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109554 0.464666 11 C 0.000000 -0.000049 0.000000 0.000360 0.385191 -0.102445 12 C 0.001313 -0.006466 0.000000 -0.056612 0.253878 -0.049095 13 C 0.001223 0.001415 -0.000028 0.226706 -0.047898 -0.002043 14 C -0.054381 -0.007153 0.000000 -0.041947 0.003361 0.000017 15 C 0.000599 -0.000121 0.000000 -0.005601 -0.000078 0.000000 16 C 0.300984 0.000255 0.000000 -0.009564 0.000103 -0.000034 17 C 0.305363 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074727 0.000000 0.000000 0.000413 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004098 0.000000 0.000000 0.000086 0.000000 -0.000002 21 C 0.000279 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000041 0.000000 0.000000 -0.000108 0.000000 0.000002 26 C -0.000198 -0.059969 0.003465 -0.046412 -0.003186 -0.000117 27 C 0.000003 0.002822 -0.038528 -0.007512 0.000932 0.000041 28 C 0.000000 -0.000048 0.287979 0.000754 -0.000016 0.000002 29 C 0.000000 0.002824 -0.043481 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042711 0.003240 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279046 0.000108 0.002920 -0.001135 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005557 -0.049123 33 H 0.000000 0.000081 0.000000 0.000012 -0.043438 0.003748 34 H 0.001178 0.000001 0.000000 0.278806 -0.000505 0.002066 35 H -0.002083 0.016171 0.000000 0.003499 0.000020 -0.000002 36 H -0.030227 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000048 0.000000 0.000000 0.000089 0.000000 -0.000003 41 H 0.000000 -0.000016 -0.000895 0.016803 -0.000032 0.000012 42 H 0.000000 -0.000019 -0.001140 0.000000 0.000000 0.000000 43 H 0.000000 0.000010 -0.000018 0.000000 0.000000 0.000000 44 H 0.000148 0.014832 0.000000 0.003350 -0.032221 0.003075 45 H -0.000701 0.000135 0.000000 -0.002249 -0.032452 0.004584 46 H 0.000103 -0.000005 0.000000 0.011350 -0.000001 0.000000 47 H 0.002974 -0.000003 0.000000 0.000157 0.000001 0.000000 48 H -0.000248 0.000042 0.000000 0.000021 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080814 0.000000 0.000000 0.000000 0.001313 2 F 0.000000 0.000000 0.000000 0.000000 -0.000049 -0.006466 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000026 -0.017480 0.000000 0.000266 0.000360 -0.056612 5 N -0.075285 -0.000004 0.000000 -0.109554 0.385191 0.253878 6 N -0.065785 -0.000028 0.000000 0.464666 -0.102445 -0.049095 7 N 6.754046 0.000000 0.000000 0.451194 0.505830 0.005662 8 N 0.000000 6.967433 0.000000 0.000000 -0.000002 -0.005126 9 N 0.000000 0.000000 6.731229 0.000000 0.000000 0.000000 10 C 0.451194 0.000000 0.000000 4.688553 -0.115397 0.007848 11 C 0.505830 -0.000002 0.000000 -0.115397 4.688564 -0.036449 12 C 0.005662 -0.005126 0.000000 0.007848 -0.036449 5.028399 13 C 0.000000 -0.003070 0.000000 0.000286 -0.003774 0.329222 14 C 0.000000 -0.056909 0.000000 0.000005 0.000090 -0.061592 15 C 0.000000 -0.005352 0.000000 0.000000 0.000000 0.004757 16 C 0.000000 0.401079 0.000000 0.000001 -0.000008 -0.007639 17 C 0.000000 -0.098404 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.400420 0.000000 0.000000 0.000000 -0.000025 19 C 0.000000 0.000000 0.897820 0.000000 0.000000 0.000000 20 C 0.000000 -0.060974 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004752 -0.000095 0.000000 0.000000 0.000000 22 C 0.000000 -0.000117 -0.000101 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.102609 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000090 0.000000 0.000000 0.000000 25 C 0.000000 -0.007576 -0.000094 0.000000 0.000000 -0.000003 26 C -0.000245 0.000031 0.000000 -0.000022 0.004243 -0.064708 27 C -0.000161 -0.000004 0.000000 0.000077 0.001782 0.000788 28 C -0.000014 0.000000 0.000000 0.000002 -0.000008 -0.000018 29 C 0.000000 0.000000 0.000000 0.000000 -0.000057 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000323 -0.000112 31 C 0.000037 0.000005 0.000000 0.000001 0.000116 -0.001288 32 H -0.042729 0.000000 0.000000 0.398113 0.006044 -0.000148 33 H -0.031018 0.000000 0.000000 0.005284 0.384647 0.001889 34 H 0.000003 0.055821 0.000000 0.000015 0.000035 -0.002038 35 H 0.000000 0.004179 0.000000 0.000000 -0.000002 -0.001933 36 H 0.000000 0.004441 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000007 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000560 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010686 0.000000 0.000000 0.000000 0.000005 41 H 0.000002 0.000003 0.000000 0.000029 -0.000030 0.000513 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000128 0.000172 0.000000 -0.000236 -0.001096 0.358299 45 H -0.000214 0.002787 0.000000 0.000063 0.004171 0.368523 46 H 0.000000 0.004448 0.000000 0.000000 0.000000 0.000409 47 H 0.000000 -0.000337 0.000000 0.000000 0.000000 -0.000067 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000063 13 14 15 16 17 18 1 S 0.001223 -0.054381 0.000599 0.300984 0.305363 -0.074727 2 F 0.001415 -0.007153 -0.000121 0.000255 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.226706 -0.041947 -0.005601 -0.009564 -0.000037 0.000413 5 N -0.047898 0.003361 -0.000078 0.000103 0.000000 -0.000001 6 N -0.002043 0.000017 0.000000 -0.000034 0.000001 -0.000003 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003070 -0.056909 -0.005352 0.401079 -0.098404 0.400420 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000286 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003774 0.000090 0.000000 -0.000008 0.000000 0.000000 12 C 0.329222 -0.061592 0.004757 -0.007639 -0.000063 -0.000025 13 C 4.901672 0.325851 -0.036907 -0.026050 -0.000047 0.000322 14 C 0.325851 5.134315 0.355415 0.317726 0.002440 0.004634 15 C -0.036907 0.355415 4.954752 -0.052244 -0.000019 0.000066 16 C -0.026050 0.317726 -0.052244 5.121457 -0.062690 -0.052169 17 C -0.000047 0.002440 -0.000019 -0.062690 5.399805 0.510098 18 C 0.000322 0.004634 0.000066 -0.052169 0.510098 4.716212 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000021 -0.000140 0.000007 0.012012 -0.071537 0.331170 21 C 0.000000 0.000002 0.000000 -0.000078 -0.018941 -0.045742 22 C 0.000000 0.000000 0.000000 0.000002 0.000182 0.006480 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000602 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000199 0.006651 25 C 0.000007 -0.000021 -0.000003 -0.000127 0.010586 -0.041763 26 C 0.290265 -0.045380 -0.009753 0.005388 0.000000 0.000005 27 C -0.035937 0.000431 0.001235 -0.000094 0.000000 0.000000 28 C 0.005238 -0.000024 0.000006 0.000001 0.000000 0.000000 29 C -0.000176 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006595 -0.000122 -0.000123 -0.000001 0.000000 0.000000 31 C -0.057249 -0.003844 -0.002415 0.000189 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000176 0.000006 0.000000 0.000000 0.000000 0.000000 34 H -0.028322 -0.008766 0.000503 -0.006799 0.000460 0.000223 35 H -0.027528 0.358980 -0.034547 -0.034133 0.000025 0.000028 36 H 0.000001 -0.000043 0.000001 0.001959 0.360775 -0.006286 37 H 0.000000 0.000000 0.000000 -0.000004 0.005192 -0.011510 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000177 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000169 40 H -0.000029 -0.000007 0.000001 -0.000207 0.000352 -0.012430 41 H -0.014540 0.000428 0.000043 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000130 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.029004 0.000897 -0.000123 0.000326 0.000000 -0.000010 45 H -0.032648 -0.009633 0.000049 0.006435 -0.000112 0.000544 46 H -0.006703 -0.033458 0.382377 -0.008579 -0.000006 0.000028 47 H 0.004329 -0.029045 0.379366 -0.003147 -0.000106 -0.000026 48 H -0.008255 -0.028364 0.378351 0.005315 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004098 0.000279 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000086 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.060974 0.004752 -0.000117 -0.000011 0.000618 9 N 0.897820 0.000013 -0.000095 -0.000101 -0.102609 -0.000090 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000021 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000140 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012012 -0.000078 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071537 -0.018941 0.000182 -0.000002 -0.000199 18 C -0.000001 0.331170 -0.045742 0.006480 0.000602 0.006651 19 C 4.715396 0.001117 0.005147 -0.041443 0.217593 -0.041621 20 C 0.001117 4.816145 0.527100 -0.023333 -0.023714 -0.023631 21 C 0.005147 0.527100 4.961028 0.496806 -0.033338 -0.049181 22 C -0.041443 -0.023333 0.496806 4.857579 0.526350 -0.028690 23 C 0.217593 -0.023714 -0.033338 0.526350 4.904333 0.524383 24 C -0.041621 -0.023631 -0.049181 -0.028690 0.524383 4.877004 25 C 0.004873 0.485917 -0.061333 -0.047708 -0.031522 0.478737 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 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 -0.000903 -0.000007 0.000000 0.000000 0.000027 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006311 0.002710 0.000063 0.000000 0.000001 37 H -0.000221 -0.036385 0.367354 -0.034438 0.003719 0.000555 38 H -0.006550 0.003085 -0.030503 0.373847 -0.041382 0.004394 39 H -0.006662 0.003109 0.000544 0.004432 -0.041852 0.374781 40 H -0.000206 -0.038623 0.005106 0.000533 0.003814 -0.037216 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000029 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000041 -0.000198 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059969 0.002822 -0.000048 0.002824 -0.042711 3 F 0.000000 0.003465 -0.038528 0.287979 -0.043481 0.003240 4 O -0.000108 -0.046412 -0.007512 0.000754 -0.000005 -0.000061 5 N 0.000000 -0.003186 0.000932 -0.000016 0.000012 -0.000007 6 N 0.000002 -0.000117 0.000041 0.000002 0.000000 0.000001 7 N 0.000000 -0.000245 -0.000161 -0.000014 0.000000 0.000004 8 N -0.007576 0.000031 -0.000004 0.000000 0.000000 0.000000 9 N -0.000094 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000022 0.000077 0.000002 0.000000 -0.000001 11 C 0.000000 0.004243 0.001782 -0.000008 -0.000057 -0.000323 12 C -0.000003 -0.064708 0.000788 -0.000018 0.000003 -0.000112 13 C 0.000007 0.290265 -0.035937 0.005238 -0.000176 0.006595 14 C -0.000021 -0.045380 0.000431 -0.000024 0.000017 -0.000122 15 C -0.000003 -0.009753 0.001235 0.000006 0.000011 -0.000123 16 C -0.000127 0.005388 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010586 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041763 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004873 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485917 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061333 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047708 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031522 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.478737 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.984900 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.222615 0.421580 -0.000087 -0.025385 -0.063877 27 C 0.000000 0.421580 5.147155 0.439294 -0.077374 -0.037219 28 C 0.000000 -0.000087 0.439294 4.547353 0.485047 -0.005377 29 C 0.000000 -0.025385 -0.077374 0.485047 5.048445 0.433471 30 C 0.000000 -0.063877 -0.037219 -0.005377 0.433471 5.014048 31 C 0.000000 0.401303 -0.027618 -0.045354 -0.021626 0.501561 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000344 -0.000305 -0.000034 0.000054 0.000846 34 H 0.000379 0.005919 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009775 -0.000297 0.000011 -0.000017 0.000243 36 H -0.000180 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005142 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000584 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030928 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371816 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033473 0.363810 -0.038212 0.006085 -0.000248 42 H 0.000000 -0.000059 0.006010 -0.033812 0.366965 -0.033600 43 H 0.000000 0.006016 0.000246 0.003326 -0.031470 0.361259 44 H 0.000000 -0.008922 -0.000183 0.000008 -0.000014 0.000197 45 H -0.000001 0.005233 -0.000084 0.000001 0.000000 0.000000 46 H -0.000009 -0.001755 0.000472 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000075 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008016 0.000310 -0.000093 -0.000017 -0.000018 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001178 -0.002083 -0.030227 2 F 0.279046 0.000000 0.000081 0.000001 0.016171 0.000000 3 F 0.000108 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002920 0.000002 0.000012 0.278806 0.003499 0.000000 5 N -0.001135 0.005557 -0.043438 -0.000505 0.000020 0.000000 6 N -0.000014 -0.049123 0.003748 0.002066 -0.000002 0.000000 7 N 0.000037 -0.042729 -0.031018 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.055821 0.004179 0.004441 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398113 0.005284 0.000015 0.000000 0.000000 11 C 0.000116 0.006044 0.384647 0.000035 -0.000002 0.000000 12 C -0.001288 -0.000148 0.001889 -0.002038 -0.001933 0.000000 13 C -0.057249 0.000002 -0.000176 -0.028322 -0.027528 0.000001 14 C -0.003844 0.000000 0.000006 -0.008766 0.358980 -0.000043 15 C -0.002415 0.000000 0.000000 0.000503 -0.034547 0.000001 16 C 0.000189 0.000000 0.000000 -0.006799 -0.034133 0.001959 17 C 0.000000 0.000000 0.000000 0.000460 0.000025 0.360775 18 C 0.000000 0.000000 0.000000 0.000223 0.000028 -0.006286 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000903 0.000003 -0.006311 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002710 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000063 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000027 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000379 0.000000 -0.000180 26 C 0.401303 0.000000 0.000344 0.005919 -0.009775 0.000000 27 C -0.027618 0.000001 -0.000305 0.000150 -0.000297 0.000000 28 C -0.045354 0.000000 -0.000034 -0.000006 0.000011 0.000000 29 C -0.021626 0.000000 0.000054 0.000000 -0.000017 0.000000 30 C 0.501561 0.000000 0.000846 0.000003 0.000243 0.000000 31 C 4.678609 0.000000 0.002032 -0.000118 0.002276 0.000000 32 H 0.000000 0.554748 -0.000144 0.000000 0.000000 0.000000 33 H 0.002032 -0.000144 0.522067 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.360095 0.000004 -0.000003 35 H 0.002276 0.000000 -0.000002 0.000004 0.592383 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.500717 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002113 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001536 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.004000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030669 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000550 0.000006 0.001168 0.000026 0.001042 0.000000 45 H 0.000132 -0.000015 -0.000100 0.002614 0.000172 -0.000001 46 H 0.000052 0.000000 0.000000 0.000102 0.005073 0.000000 47 H 0.000072 0.000000 0.000000 -0.000050 -0.003246 0.000000 48 H 0.001672 0.000000 0.000000 -0.000037 -0.003412 0.000000 37 38 39 40 41 42 1 S -0.000047 0.000000 0.000000 0.000048 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000895 -0.001140 4 O 0.000000 0.000000 0.000000 0.000089 0.016803 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000012 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000007 0.000001 0.000000 0.010686 0.000003 0.000000 9 N -0.000001 0.000560 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000513 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014540 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000004 0.000000 0.000000 -0.000207 -0.000007 0.000000 17 C 0.005192 0.000004 0.000002 0.000352 0.000000 0.000000 18 C -0.011510 -0.000177 -0.000169 -0.012430 0.000000 0.000000 19 C -0.000221 -0.006550 -0.006662 -0.000206 0.000000 0.000000 20 C -0.036385 0.003085 0.003109 -0.038623 0.000000 0.000000 21 C 0.367354 -0.030503 0.000544 0.005106 0.000000 0.000000 22 C -0.034438 0.373847 0.004432 0.000533 0.000000 0.000000 23 C 0.003719 -0.041382 -0.041852 0.003814 0.000000 0.000000 24 C 0.000555 0.004394 0.374781 -0.037216 0.000000 0.000000 25 C 0.005142 0.000584 -0.030928 0.371816 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033473 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.363810 0.006010 28 C 0.000000 0.000000 0.000000 0.000000 -0.038212 -0.033812 29 C 0.000000 0.000000 0.000000 0.000000 0.006085 0.366965 30 C 0.000000 0.000000 0.000000 0.000000 -0.000248 -0.033600 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.004000 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 -0.000001 0.001536 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002113 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.583459 -0.005168 0.000016 -0.000148 0.000000 0.000000 38 H -0.005168 0.568873 -0.000145 0.000015 0.000000 0.000000 39 H 0.000016 -0.000145 0.568981 -0.005043 0.000000 0.000000 40 H -0.000148 0.000015 -0.005043 0.571685 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.557702 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.567557 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005823 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000074 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000148 -0.000701 0.000103 0.002974 -0.000248 2 F 0.000010 0.014832 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003350 -0.002249 0.011350 0.000157 0.000021 5 N 0.000000 -0.032221 -0.032452 -0.000001 0.000001 0.000000 6 N 0.000000 0.003075 0.004584 0.000000 0.000000 0.000000 7 N 0.000000 0.000128 -0.000214 0.000000 0.000000 0.000000 8 N 0.000000 0.000172 0.002787 0.004448 -0.000337 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000236 0.000063 0.000000 0.000000 0.000000 11 C -0.000003 -0.001096 0.004171 0.000000 0.000000 0.000000 12 C 0.000005 0.358299 0.368523 0.000409 -0.000067 0.000063 13 C -0.000130 -0.029004 -0.032648 -0.006703 0.004329 -0.008255 14 C 0.000000 0.000897 -0.009633 -0.033458 -0.029045 -0.028364 15 C 0.000001 -0.000123 0.000049 0.382377 0.379366 0.378351 16 C 0.000000 0.000326 0.006435 -0.008579 -0.003147 0.005315 17 C 0.000000 0.000000 -0.000112 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000544 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006016 -0.008922 0.005233 -0.001755 0.000075 0.008016 27 C 0.000246 -0.000183 -0.000084 0.000472 0.000015 0.000310 28 C 0.003326 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031470 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361259 0.000197 0.000000 0.000004 0.000000 -0.000018 31 C -0.030669 0.000550 0.000132 0.000052 0.000072 0.001672 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001168 -0.000100 0.000000 0.000000 0.000000 34 H 0.000000 0.000026 0.002614 0.000102 -0.000050 -0.000037 35 H 0.000002 0.001042 0.000172 0.005073 -0.003246 -0.003412 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000074 0.000003 -0.000003 42 H -0.005823 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.565075 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.562027 -0.023051 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023051 0.555282 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.573791 -0.028530 -0.026828 47 H 0.000000 -0.000001 -0.000003 -0.028530 0.584173 -0.027797 48 H -0.000001 -0.000006 -0.000005 -0.026828 -0.027797 0.576243 Mulliken charges: 1 1 S 0.290502 2 F -0.303285 3 F -0.304882 4 O -0.594549 5 N -0.258486 6 N -0.295605 7 N -0.501428 8 N -0.520812 9 N -0.527178 10 C 0.208807 11 C 0.278572 12 C -0.068215 13 C 0.267396 14 C -0.123787 15 C -0.310251 16 C 0.090359 17 C -0.343123 18 C 0.267142 19 C 0.254756 20 C 0.101724 21 C -0.131610 22 C -0.090445 23 C 0.093634 24 C -0.086523 25 C -0.121607 26 C -0.001176 27 C -0.161839 28 C 0.354082 29 C -0.143312 30 C -0.137671 31 C 0.311333 32 H 0.127686 33 H 0.153027 34 H 0.337890 35 H 0.132893 36 H 0.170280 37 H 0.120363 38 H 0.132564 39 H 0.132387 40 H 0.128169 41 H 0.137103 42 H 0.130050 43 H 0.132147 44 H 0.148657 45 H 0.150604 46 H 0.127552 47 H 0.121193 48 H 0.124912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290502 2 F -0.303285 3 F -0.304882 4 O -0.256659 5 N -0.258486 6 N -0.295605 7 N -0.501428 8 N -0.520812 9 N -0.527178 10 C 0.336493 11 C 0.431599 12 C 0.231046 13 C 0.267396 14 C 0.009106 15 C 0.063405 16 C 0.090359 17 C -0.172844 18 C 0.267142 19 C 0.254756 20 C 0.101724 21 C -0.011247 22 C 0.042120 23 C 0.093634 24 C 0.045864 25 C 0.006562 26 C -0.001176 27 C -0.024736 28 C 0.354082 29 C -0.013262 30 C -0.005524 31 C 0.311333 APT charges: 1 1 S -0.188706 2 F -0.638878 3 F -0.653835 4 O -0.910391 5 N -0.326399 6 N -0.304423 7 N -0.629237 8 N -0.736023 9 N -0.598036 10 C 0.290420 11 C 0.390980 12 C 0.310195 13 C 0.662467 14 C 0.008215 15 C 0.011599 16 C 0.487805 17 C -0.044263 18 C 0.136573 19 C 0.493431 20 C 0.355977 21 C -0.200859 22 C 0.083837 23 C -0.150377 24 C 0.104558 25 C -0.213514 26 C -0.034942 27 C -0.142834 28 C 0.673846 29 C -0.091430 30 C -0.041002 31 C 0.517937 32 H 0.061697 33 H 0.100972 34 H 0.535526 35 H 0.016188 36 H 0.122450 37 H 0.053594 38 H 0.054884 39 H 0.054683 40 H 0.082845 41 H 0.132030 42 H 0.075195 43 H 0.074051 44 H 0.026089 45 H 0.001674 46 H 0.017798 47 H -0.015350 48 H -0.017016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.188706 2 F -0.638878 3 F -0.653835 4 O -0.374865 5 N -0.326399 6 N -0.304423 7 N -0.629237 8 N -0.736023 9 N -0.598036 10 C 0.352117 11 C 0.491952 12 C 0.337957 13 C 0.662467 14 C 0.024403 15 C -0.002969 16 C 0.487805 17 C 0.078187 18 C 0.136573 19 C 0.493431 20 C 0.355977 21 C -0.147264 22 C 0.138721 23 C -0.150377 24 C 0.159241 25 C -0.130669 26 C -0.034942 27 C -0.010803 28 C 0.673846 29 C -0.016235 30 C 0.033050 31 C 0.517937 Electronic spatial extent (au): = 100140.1448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9323 Y= 0.6651 Z= -3.0117 Tot= 11.3590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4348 YY= -194.6773 ZZ= -229.4673 XY= -88.8140 XZ= -83.2049 YZ= -5.8845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4250 YY= 13.1825 ZZ= -21.6075 XY= -88.8140 XZ= -83.2049 YZ= -5.8845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6047 YYY= -5073.4472 ZZZ= -3855.0238 XYY= -926.0110 XXY= -1661.5686 XXZ= -1200.9060 XZZ= -936.0142 YZZ= -1534.1849 YYZ= -1187.5582 XYZ= -513.8269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.9780 YYYY= -93276.4367 ZZZZ= -58371.2174 XXXY= -2091.0987 XXXZ= -2706.0922 YYYX= -10949.0818 YYYZ= -26888.1236 ZZZX= -11738.0759 ZZZY= -23569.5723 XXYY= -15977.8451 XXZZ= -10777.7229 YYZZ= -21465.6703 XXYZ= -8351.2143 YYXZ= -4589.6361 ZZXY= -4993.0401 N-N= 3.103130102646D+03 E-N=-1.040708620963D+04 KE= 1.781551706379D+03 Exact polarizability: 403.390 -72.938 254.697 45.445 -96.769 429.257 Approx polarizability: 527.646-105.852 310.470 36.077-103.088 499.364 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 --- -4.1349 -0.0011 -0.0006 0.0014 2.6092 5.4378 Low frequencies --- 13.5916 22.2600 24.1324 Diagonal vibrational polarizability: 81.1403012 89.6855254 104.8405502 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 -- 13.2760 22.1006 24.0612 Red. masses -- 8.8893 3.8223 7.0217 Frc consts -- 0.0009 0.0011 0.0024 IR Inten -- 0.2710 0.0917 0.3203 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.01 0.00 -0.01 0.09 0.05 2 9 0.00 -0.06 -0.04 -0.02 -0.03 -0.02 -0.04 -0.05 -0.13 3 9 0.06 -0.06 0.04 0.03 0.04 0.02 0.08 -0.09 0.07 4 8 0.04 0.06 0.05 0.00 0.01 0.00 -0.04 0.07 0.06 5 7 -0.06 0.12 -0.07 -0.03 0.00 0.01 -0.06 0.02 0.04 6 7 -0.01 0.19 -0.11 -0.04 0.01 0.03 -0.18 0.05 0.21 7 7 -0.18 0.21 -0.13 -0.02 0.00 0.04 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.00 -0.02 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.27 -0.03 -0.01 -0.03 -0.02 0.10 -0.02 -0.16 10 6 -0.08 0.24 -0.14 -0.04 0.01 0.05 -0.09 -0.03 0.25 11 6 -0.16 0.13 -0.08 -0.02 0.00 0.02 0.10 -0.07 -0.01 12 6 -0.01 0.05 -0.01 -0.02 -0.01 -0.01 -0.09 0.07 -0.05 13 6 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.00 -0.02 -0.01 -0.04 0.03 0.01 15 6 0.08 -0.03 0.07 0.02 -0.02 -0.01 -0.03 0.02 0.02 16 6 0.04 0.04 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.05 0.10 0.06 0.02 0.03 0.01 0.00 0.08 0.04 18 6 0.03 0.03 0.05 0.01 0.01 -0.01 -0.01 0.05 0.01 19 6 -0.06 -0.22 -0.02 0.00 -0.02 -0.01 0.08 -0.01 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 -0.01 0.01 0.03 -0.02 21 6 0.00 -0.08 0.03 0.11 0.22 0.02 0.02 -0.05 -0.02 22 6 -0.03 -0.14 0.01 0.11 0.22 0.02 0.04 -0.06 -0.06 23 6 -0.03 -0.15 0.00 0.00 0.00 -0.01 0.05 0.00 -0.09 24 6 -0.02 -0.09 0.01 -0.10 -0.21 -0.04 0.04 0.07 -0.09 25 6 0.00 -0.03 0.02 -0.09 -0.20 -0.04 0.02 0.09 -0.05 26 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.03 28 6 0.04 -0.06 0.02 0.02 0.02 0.01 0.05 -0.08 0.02 29 6 0.03 -0.10 -0.02 0.01 0.01 0.00 0.05 -0.12 -0.04 30 6 0.01 -0.10 -0.04 0.00 -0.01 -0.01 0.03 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.02 -0.01 -0.01 -0.06 -0.08 32 1 -0.07 0.31 -0.18 -0.05 0.01 0.07 -0.16 -0.03 0.37 33 1 -0.21 0.09 -0.06 0.00 -0.01 0.00 0.22 -0.11 -0.14 34 1 0.03 0.05 0.05 0.00 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.03 -0.02 -0.05 0.02 0.00 36 1 0.05 0.14 0.07 0.02 0.03 0.01 0.02 0.11 0.05 37 1 0.00 -0.08 0.04 0.20 0.40 0.04 0.01 -0.10 0.00 38 1 -0.04 -0.18 0.01 0.19 0.38 0.05 0.05 -0.12 -0.06 39 1 -0.03 -0.10 0.00 -0.18 -0.38 -0.07 0.05 0.12 -0.11 40 1 0.02 0.01 0.03 -0.17 -0.36 -0.07 0.01 0.14 -0.05 41 1 0.05 0.02 0.06 0.02 0.02 0.01 0.01 0.01 0.08 42 1 0.03 -0.14 -0.03 0.02 0.01 0.00 0.08 -0.16 -0.05 43 1 0.00 -0.14 -0.06 0.00 -0.02 -0.01 0.03 -0.14 -0.14 44 1 -0.06 -0.01 -0.01 -0.02 -0.01 -0.02 -0.05 0.09 -0.14 45 1 0.03 0.07 0.00 -0.04 -0.01 -0.01 -0.20 0.11 -0.05 46 1 0.09 0.00 0.09 0.03 -0.01 0.00 -0.02 0.03 0.03 47 1 0.09 -0.04 0.08 0.03 -0.03 -0.02 -0.02 0.01 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.04 0.00 0.02 4 5 6 A A A Frequencies -- 32.6056 35.7575 45.1273 Red. masses -- 8.0379 9.9383 7.5572 Frc consts -- 0.0050 0.0075 0.0091 IR Inten -- 1.9712 1.0629 0.3779 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.06 0.00 -0.04 0.07 0.08 0.06 0.23 0.02 2 9 -0.12 -0.15 -0.02 -0.08 -0.16 -0.06 0.04 -0.01 0.04 3 9 -0.04 0.24 -0.08 0.23 0.29 0.19 -0.03 -0.01 -0.06 4 8 0.05 0.04 -0.08 -0.08 -0.10 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.03 -0.02 -0.01 -0.06 -0.07 -0.02 -0.09 0.05 6 7 -0.07 -0.01 0.09 0.05 -0.08 -0.14 0.03 -0.15 -0.04 7 7 0.11 -0.13 -0.01 -0.01 -0.10 -0.19 -0.15 0.10 0.21 8 7 0.07 -0.01 0.00 -0.07 -0.03 0.02 -0.03 -0.13 -0.06 9 7 -0.15 -0.14 0.13 0.09 0.06 -0.08 0.05 0.11 -0.02 10 6 0.00 -0.07 0.09 0.05 -0.11 -0.21 -0.05 -0.04 0.06 11 6 0.11 -0.11 -0.07 -0.04 -0.08 -0.10 -0.13 0.06 0.20 12 6 -0.01 0.00 -0.06 -0.01 -0.05 0.00 0.00 -0.13 0.02 13 6 0.01 0.00 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.06 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.06 15 6 0.13 -0.09 0.01 -0.12 -0.03 0.04 0.07 -0.13 -0.04 16 6 0.08 -0.01 -0.01 -0.07 -0.01 0.04 0.00 -0.05 -0.05 17 6 0.08 0.10 0.02 -0.03 0.07 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.01 -0.05 0.01 0.04 -0.01 0.02 -0.02 19 6 -0.10 -0.09 0.11 0.06 0.04 -0.06 0.02 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 0.00 0.01 -0.03 -0.01 -0.02 21 6 -0.01 0.01 0.03 -0.01 -0.04 0.02 -0.04 -0.05 -0.02 22 6 -0.06 -0.03 0.05 0.01 -0.03 -0.01 -0.03 -0.03 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.03 0.00 0.02 -0.02 24 6 0.02 0.02 0.10 -0.01 0.04 -0.04 0.00 0.04 -0.02 25 6 0.07 0.05 0.08 -0.03 0.03 -0.01 -0.02 0.02 -0.02 26 6 -0.04 0.01 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.02 0.10 -0.07 0.06 0.06 0.08 0.00 -0.04 -0.05 28 6 -0.06 0.13 -0.07 0.14 0.16 0.12 -0.01 -0.01 -0.04 29 6 -0.13 0.07 -0.05 0.14 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.05 0.01 0.02 0.02 0.03 0.03 31 6 -0.10 -0.06 -0.04 -0.02 -0.07 -0.01 0.03 -0.01 0.01 32 1 -0.04 -0.07 0.16 0.08 -0.13 -0.28 -0.03 -0.05 0.03 33 1 0.19 -0.14 -0.16 -0.08 -0.06 -0.06 -0.19 0.13 0.30 34 1 0.09 0.05 -0.07 -0.09 -0.09 0.02 0.02 -0.13 -0.08 35 1 0.03 -0.11 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.08 0.15 0.03 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.03 0.00 0.00 -0.02 -0.07 0.04 -0.06 -0.10 -0.02 38 1 -0.10 -0.06 0.04 0.03 -0.05 0.00 -0.03 -0.05 -0.03 39 1 0.04 0.02 0.13 0.00 0.07 -0.06 0.01 0.07 -0.02 40 1 0.11 0.08 0.09 -0.05 0.05 -0.01 -0.01 0.04 -0.02 41 1 0.03 0.16 -0.09 0.07 0.09 0.11 0.00 -0.07 -0.08 42 1 -0.16 0.09 -0.04 0.20 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.09 -0.01 0.05 -0.01 0.00 0.02 0.06 0.06 44 1 0.01 0.01 -0.09 -0.02 -0.05 0.01 -0.01 -0.14 0.05 45 1 -0.05 0.01 -0.06 0.02 -0.03 0.01 0.02 -0.18 0.00 46 1 0.15 -0.05 0.04 -0.14 -0.06 0.04 0.06 -0.12 0.02 47 1 0.15 -0.12 0.01 -0.14 0.00 0.04 0.06 -0.12 -0.07 48 1 0.13 -0.12 0.00 -0.11 -0.03 0.03 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 60.3634 69.0513 77.3819 Red. masses -- 8.3573 5.7539 6.0860 Frc consts -- 0.0179 0.0162 0.0215 IR Inten -- 3.2583 0.2021 0.4522 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.07 0.02 0.10 2 9 0.02 0.02 0.06 -0.08 -0.11 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.05 0.04 0.01 0.04 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.04 -0.01 0.07 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.19 0.11 0.12 -0.09 -0.08 -0.07 -0.03 -0.02 7 7 0.06 -0.07 -0.17 0.06 0.10 0.14 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.02 0.01 0.04 -0.05 -0.05 9 7 0.12 0.32 0.09 0.03 0.12 0.04 -0.09 0.03 0.24 10 6 -0.02 0.11 0.01 0.11 -0.05 -0.01 -0.06 -0.01 0.03 11 6 0.08 -0.11 -0.18 0.03 0.16 0.15 -0.02 0.02 0.00 12 6 0.02 0.03 0.02 0.05 0.08 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.07 0.01 -0.07 0.00 -0.05 14 6 0.04 0.00 0.01 0.01 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.05 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.02 0.00 -0.01 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.13 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.01 0.04 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.03 -0.07 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.11 -0.02 -0.03 -0.04 -0.01 0.02 -0.04 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.04 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.16 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.22 -0.03 -0.03 -0.09 -0.01 0.11 -0.08 0.01 26 6 0.01 0.02 0.03 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.04 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.04 0.01 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.02 0.02 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.08 -0.05 0.00 0.05 -0.07 32 1 -0.06 0.19 0.07 0.14 -0.13 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.24 -0.31 -0.01 0.27 0.26 -0.01 0.04 0.00 34 1 0.02 -0.01 0.00 0.02 0.06 0.01 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.12 0.07 -0.08 0.11 0.12 36 1 -0.03 0.04 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.18 -0.05 -0.03 -0.05 -0.02 0.04 -0.04 -0.08 38 1 -0.05 -0.06 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 39 1 -0.06 -0.15 0.00 -0.03 -0.08 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.26 -0.04 -0.04 -0.11 -0.02 0.15 -0.10 0.02 41 1 0.01 0.01 -0.01 0.09 0.18 0.06 -0.09 -0.08 -0.02 42 1 -0.06 0.01 0.02 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.03 0.02 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.01 0.04 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.03 0.03 0.01 0.09 0.00 -0.09 0.03 -0.07 46 1 0.09 0.02 0.01 -0.06 0.09 -0.03 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.06 0.12 0.04 -0.25 0.13 0.01 48 1 0.09 0.01 0.00 -0.09 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 92.0141 107.2562 141.6036 Red. masses -- 5.2462 5.7520 6.0021 Frc consts -- 0.0262 0.0390 0.0709 IR Inten -- 0.0762 0.1885 4.8138 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.02 -0.09 0.03 -0.01 0.00 -0.09 -0.05 -0.09 0.01 3 9 0.00 0.07 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.04 -0.05 -0.01 -0.01 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.07 0.12 0.08 -0.03 -0.05 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.05 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.07 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.01 -0.04 0.03 0.03 0.04 0.02 11 6 0.08 -0.04 -0.06 0.03 0.08 0.01 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.04 0.01 0.07 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.09 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.01 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.04 -0.06 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.01 0.03 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.02 0.02 0.08 0.14 -0.03 0.02 0.05 0.05 31 6 0.01 -0.07 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.09 0.40 0.27 -0.03 -0.08 0.07 0.01 0.04 0.05 33 1 0.12 -0.17 -0.16 0.06 0.14 0.01 0.06 0.04 -0.01 34 1 -0.01 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.09 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.05 -0.09 -0.08 -0.12 -0.12 -0.04 -0.07 0.00 42 1 -0.03 0.07 0.01 0.14 0.24 0.00 0.06 0.12 0.08 43 1 -0.03 -0.01 0.05 0.12 0.22 0.00 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.05 -0.05 45 1 0.21 -0.09 -0.02 -0.10 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.04 0.08 -0.08 0.25 0.11 -0.10 0.39 47 1 -0.26 0.13 0.04 0.08 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.21 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.1367 159.6562 173.7057 Red. masses -- 8.4486 7.9329 7.3775 Frc consts -- 0.1152 0.1191 0.1312 IR Inten -- 7.9053 1.3132 1.9136 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.30 0.06 0.07 0.24 -0.02 -0.19 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.05 -0.21 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.12 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.04 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.05 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.04 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.03 -0.11 -0.07 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.02 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.08 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.05 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.01 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.04 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.02 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.09 0.04 0.05 -0.05 0.09 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.01 0.07 0.10 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.0761 202.6611 221.7908 Red. masses -- 5.0874 3.7834 1.3870 Frc consts -- 0.1060 0.0916 0.0402 IR Inten -- 1.6641 6.4767 0.1205 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.04 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.01 0.00 0.01 0.00 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.16 -0.02 0.00 -0.02 10 6 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.01 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.01 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 0.00 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.08 0.03 0.10 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 -0.01 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.03 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.03 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.28 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.23 0.10 -0.09 -0.30 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9284 252.4684 273.2492 Red. masses -- 4.6275 6.1699 7.6330 Frc consts -- 0.1379 0.2317 0.3358 IR Inten -- 2.1482 0.1957 1.1624 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.16 0.00 -0.04 0.03 -0.11 0.11 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.02 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.04 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.04 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.02 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.07 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.06 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.13 -0.06 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.12 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.07 -0.07 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.14 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 -0.09 0.02 0.17 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.14 0.00 0.15 0.06 0.09 0.07 -0.14 -0.09 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.07 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.06 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.10 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 285.2012 288.9301 295.1974 Red. masses -- 5.7249 4.7950 6.0969 Frc consts -- 0.2744 0.2358 0.3130 IR Inten -- 0.2630 0.7117 6.9227 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 0.07 -0.02 -0.07 -0.07 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.09 4 8 0.01 0.02 0.00 -0.08 -0.11 -0.05 0.03 0.24 0.28 5 7 0.02 -0.08 -0.03 -0.04 0.18 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.05 -0.02 -0.01 0.12 0.05 0.14 -0.07 0.00 7 7 -0.05 0.00 0.01 0.12 0.00 -0.04 -0.10 0.03 0.01 8 7 0.06 0.18 0.06 0.00 -0.02 -0.04 -0.02 -0.02 -0.05 9 7 -0.09 -0.11 -0.07 0.00 -0.07 0.00 0.04 -0.04 0.02 10 6 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.02 -0.06 -0.02 0.05 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.02 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.12 -0.11 -0.11 -0.16 0.11 -0.15 -0.11 0.10 16 6 0.00 0.03 0.02 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.10 0.13 0.10 0.06 0.20 0.03 0.01 0.11 -0.03 18 6 0.07 0.12 0.04 0.03 0.07 -0.01 0.00 0.04 -0.03 19 6 0.03 0.20 0.01 0.05 0.07 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.04 -0.03 0.01 -0.01 -0.03 21 6 -0.11 -0.17 -0.06 -0.03 -0.09 -0.03 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.05 0.21 0.02 0.05 0.08 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.19 -0.05 -0.02 -0.09 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.04 -0.02 0.03 0.04 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.05 0.05 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.09 -0.03 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.04 0.08 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.01 0.03 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.12 0.10 0.11 0.08 0.32 0.07 0.01 0.18 -0.01 37 1 -0.17 -0.27 -0.10 -0.06 -0.15 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.28 -0.07 -0.02 -0.14 -0.01 0.05 -0.07 0.01 41 1 -0.03 -0.06 -0.02 0.03 0.06 0.02 0.04 0.04 0.02 42 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.03 0.10 0.19 -0.01 45 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.06 0.07 -0.04 -0.04 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.05 0.12 -0.36 -0.04 -0.19 0.38 -0.14 -0.07 0.32 48 1 0.31 0.25 -0.08 -0.32 -0.33 0.07 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 315.5669 341.5761 377.6273 Red. masses -- 7.3679 8.5979 4.0885 Frc consts -- 0.4323 0.5910 0.3435 IR Inten -- 5.2384 5.2963 5.2631 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.00 3 9 0.06 -0.09 0.14 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.15 0.02 -0.01 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.05 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.02 0.02 0.14 0.04 9 7 0.06 -0.04 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.15 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.07 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.01 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.05 -0.01 0.10 34 1 0.47 0.19 -0.23 -0.12 0.20 -0.11 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.01 0.07 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.10 0.11 -0.36 45 1 0.12 -0.13 -0.03 -0.16 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.29 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.15 -0.09 0.01 -0.09 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.1744 396.6432 404.1626 Red. masses -- 4.5588 2.8791 5.9013 Frc consts -- 0.4068 0.2669 0.5680 IR Inten -- 4.0431 5.1245 7.4252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.02 0.01 0.01 0.00 -0.01 2 9 0.05 0.10 0.03 0.03 0.04 0.02 0.10 -0.05 0.01 3 9 -0.05 -0.09 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.04 -0.03 0.09 -0.01 0.00 -0.06 0.26 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 0.00 0.00 0.02 0.03 9 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.07 13 6 0.04 -0.01 0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.08 -0.04 -0.03 -0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 0.00 0.10 0.03 0.00 -0.04 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 0.01 -0.04 0.03 -0.09 0.10 -0.16 28 6 0.06 0.14 0.04 0.07 0.04 0.06 -0.10 0.14 -0.15 29 6 0.08 0.18 0.06 0.10 0.08 0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.16 -0.05 -0.05 -0.12 -0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.18 -0.05 -0.06 -0.10 -0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 -0.02 -0.06 0.06 -0.02 -0.07 0.03 33 1 -0.09 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.04 -0.05 -0.03 0.02 0.09 0.00 -0.24 -0.11 0.20 35 1 0.05 0.13 0.09 -0.06 -0.06 -0.02 0.05 0.01 0.00 36 1 0.00 0.18 0.05 0.00 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 -0.01 0.02 0.01 0.03 -0.03 38 1 -0.01 0.05 -0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.01 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.02 40 1 0.06 0.02 0.00 -0.03 -0.01 0.00 0.02 -0.04 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.06 -0.01 0.08 -0.31 42 1 0.14 0.30 0.10 0.18 0.16 0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.22 -0.05 -0.05 -0.17 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 -0.15 -0.12 0.56 -0.09 -0.16 0.29 45 1 -0.32 0.17 -0.11 0.46 -0.27 0.14 0.31 -0.19 0.07 46 1 0.08 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.02 0.00 48 1 0.09 0.11 0.09 0.01 -0.02 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.5019 437.6382 464.1538 Red. masses -- 2.9864 5.5280 12.8030 Frc consts -- 0.2951 0.6238 1.6251 IR Inten -- 0.0884 1.6920 1.7213 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.01 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 -0.01 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 0.00 17 6 0.00 0.01 0.00 -0.15 0.08 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.16 -0.07 0.07 -0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 0.00 0.00 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 0.00 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.11 0.20 0.08 -0.21 -0.08 0.08 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.02 0.00 -0.29 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.05 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.07 -0.01 42 1 0.00 0.00 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.04 -0.10 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.01 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.00 0.01 -0.05 0.00 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 472.9791 480.3712 535.8008 Red. masses -- 5.4349 3.4461 6.9198 Frc consts -- 0.7163 0.4685 1.1704 IR Inten -- 3.3019 2.6306 11.0075 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.13 -0.05 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.01 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.12 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.03 -0.01 -0.04 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.04 0.07 -0.02 0.01 0.04 -0.09 0.06 -0.04 19 6 0.08 0.29 0.09 0.00 0.06 0.02 0.14 -0.09 0.19 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.16 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.20 23 6 0.03 0.08 0.01 0.00 0.01 0.00 0.06 -0.04 0.04 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.15 0.08 -0.04 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.05 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.09 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.08 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.10 -0.07 0.24 0.29 0.13 35 1 -0.01 -0.02 0.14 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.14 -0.22 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.20 0.13 -0.20 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.07 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.12 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.12 0.10 -0.02 43 1 0.11 0.17 0.04 -0.28 -0.50 -0.18 -0.03 -0.05 0.16 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.00 -0.14 0.15 0.03 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.07 -0.05 0.01 0.03 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.03 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 541.8853 568.0170 568.4913 Red. masses -- 4.5981 5.6590 3.9217 Frc consts -- 0.7955 1.0758 0.7467 IR Inten -- 19.7834 6.9175 1.1844 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.01 -0.01 -0.01 0.03 -0.02 -0.01 2 9 0.00 -0.05 0.11 -0.01 0.00 -0.02 -0.03 0.01 -0.06 3 9 -0.08 0.04 -0.03 -0.01 -0.02 0.00 -0.02 -0.04 0.03 4 8 0.04 -0.03 0.13 -0.01 0.03 0.01 -0.02 0.08 0.03 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.04 0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 -0.02 -0.01 0.00 9 7 0.06 -0.05 0.04 -0.09 -0.05 0.09 0.01 -0.02 -0.06 10 6 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 11 6 -0.02 0.02 0.02 0.00 0.01 0.02 -0.01 0.03 0.04 12 6 0.06 -0.08 -0.10 0.01 -0.04 -0.04 0.04 -0.11 -0.12 13 6 0.06 -0.02 -0.09 -0.03 -0.03 -0.04 -0.04 -0.04 -0.13 14 6 0.09 0.02 -0.03 -0.03 -0.01 0.02 -0.09 0.04 -0.03 15 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 16 6 0.03 0.07 0.01 0.01 0.03 0.03 -0.01 0.05 0.00 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 -0.01 0.02 0.02 18 6 -0.05 -0.01 0.00 -0.03 -0.05 -0.01 -0.02 -0.03 0.00 19 6 0.05 0.01 0.07 0.35 0.11 -0.30 -0.10 0.10 0.14 20 6 -0.04 0.03 -0.04 0.02 -0.10 -0.09 -0.03 -0.02 0.04 21 6 -0.02 0.03 -0.06 0.07 0.04 -0.06 0.00 0.02 0.04 22 6 -0.02 0.00 -0.06 -0.11 -0.01 0.14 0.04 -0.03 -0.05 23 6 0.01 -0.02 0.01 -0.14 -0.11 0.08 0.01 -0.05 -0.05 24 6 -0.05 0.01 -0.02 -0.14 0.01 0.12 0.06 -0.03 -0.05 25 6 -0.04 0.04 -0.02 0.07 0.05 -0.05 0.00 0.02 0.03 26 6 -0.08 0.06 -0.11 -0.01 -0.05 -0.02 0.01 -0.12 -0.07 27 6 -0.01 -0.03 0.10 0.01 -0.02 -0.01 0.05 -0.06 -0.03 28 6 0.03 -0.02 0.13 0.04 0.08 0.03 0.08 0.16 0.06 29 6 0.08 -0.07 0.04 -0.03 -0.02 0.00 -0.08 -0.04 0.04 30 6 -0.04 0.09 -0.19 0.00 0.00 0.03 -0.02 0.00 0.09 31 6 -0.07 0.13 -0.14 0.04 0.04 0.03 0.08 0.07 0.08 32 1 0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.04 -0.02 -0.04 33 1 -0.03 0.03 0.05 -0.01 0.03 0.03 -0.03 0.07 0.08 34 1 -0.30 -0.30 -0.06 0.08 0.21 0.11 0.06 0.35 0.18 35 1 0.11 0.04 -0.05 -0.04 -0.01 0.02 -0.09 0.05 -0.02 36 1 -0.03 0.05 0.05 -0.03 0.05 0.02 -0.02 0.07 0.02 37 1 0.00 0.04 -0.03 0.13 0.29 -0.16 0.05 0.06 0.10 38 1 -0.07 0.02 -0.07 -0.15 0.23 0.14 0.13 -0.01 -0.03 39 1 -0.06 0.02 -0.07 -0.02 0.14 0.26 0.07 0.03 -0.08 40 1 -0.02 0.04 -0.02 0.29 0.18 0.00 -0.03 0.11 0.03 41 1 -0.13 -0.08 0.25 -0.02 -0.09 -0.05 -0.01 -0.19 -0.12 42 1 0.26 -0.25 0.00 -0.12 -0.14 -0.04 -0.28 -0.27 -0.05 43 1 0.05 0.05 -0.40 -0.06 -0.09 0.01 -0.15 -0.17 0.08 44 1 0.03 -0.11 -0.06 -0.01 -0.04 0.04 -0.03 -0.11 0.11 45 1 0.07 -0.16 -0.13 0.05 -0.10 -0.05 0.17 -0.31 -0.16 46 1 -0.02 -0.05 -0.06 0.02 0.03 0.00 0.06 0.14 0.12 47 1 -0.02 0.06 0.05 0.01 -0.03 -0.06 0.05 -0.06 -0.06 48 1 -0.04 0.00 -0.01 0.04 0.05 0.01 0.09 0.00 0.00 40 41 42 A A A Frequencies -- 569.6747 582.2201 595.2974 Red. masses -- 4.3447 4.4978 1.3059 Frc consts -- 0.8307 0.8983 0.2727 IR Inten -- 12.3526 4.4107 191.4190 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.02 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.02 0.00 0.00 0.05 -0.01 0.01 0.00 4 8 -0.03 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.06 0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 0.00 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.05 0.04 0.03 -0.03 -0.06 0.02 -0.02 -0.02 13 6 0.03 0.07 -0.01 0.03 0.07 -0.12 0.03 0.00 -0.01 14 6 0.05 0.03 -0.11 0.01 0.08 -0.14 0.00 0.02 -0.02 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.01 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.06 -0.03 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.00 -0.01 19 6 0.02 0.25 0.12 -0.02 -0.15 -0.10 0.00 0.01 0.00 20 6 -0.06 -0.11 0.01 0.09 0.10 -0.01 0.00 -0.01 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.01 22 6 0.01 -0.05 -0.03 -0.02 -0.01 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.05 0.04 0.15 0.06 0.00 0.00 0.00 24 6 0.02 -0.05 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.01 0.00 0.09 -0.02 -0.01 0.00 0.00 0.01 28 6 -0.09 -0.15 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.02 0.02 0.01 30 6 -0.02 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.02 0.02 -0.02 32 1 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.04 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 34 1 -0.13 -0.13 -0.09 -0.12 0.08 0.02 0.33 0.76 0.50 35 1 0.05 0.01 -0.15 0.00 0.06 -0.16 -0.01 0.02 0.01 36 1 -0.02 0.11 0.07 -0.17 0.16 0.09 0.02 -0.03 -0.01 37 1 0.16 0.30 0.10 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.16 0.15 0.01 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.03 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.33 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.14 0.03 0.14 0.04 -0.01 0.01 0.03 0.04 42 1 0.13 0.31 0.13 0.01 0.20 0.15 0.10 0.07 0.04 43 1 0.06 0.14 0.11 -0.04 0.06 0.13 0.01 0.02 -0.07 44 1 0.00 0.06 0.04 -0.01 -0.02 0.10 0.02 -0.04 -0.04 45 1 0.00 0.04 0.03 0.12 -0.18 -0.10 -0.01 -0.01 -0.02 46 1 -0.05 -0.11 -0.06 -0.01 -0.02 0.03 0.00 0.03 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.08 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.5702 636.0802 646.4138 Red. masses -- 3.7938 5.2532 4.6820 Frc consts -- 0.8747 1.2523 1.1527 IR Inten -- 8.1921 8.5487 10.1275 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.16 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.01 0.10 -0.06 -0.03 -0.08 -0.04 0.00 5 7 -0.01 0.01 0.02 -0.03 0.05 0.04 -0.04 0.09 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.04 -0.01 -0.17 0.07 -0.03 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.05 0.06 -0.04 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.03 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.07 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.07 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.26 0.11 -0.15 0.08 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 -0.01 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.02 22 6 -0.03 -0.02 -0.04 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.06 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.03 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.13 0.00 0.00 0.05 -0.11 -0.04 28 6 0.04 0.08 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.11 -0.10 -0.08 0.05 30 6 0.03 0.02 0.01 0.12 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.15 0.10 -0.24 -0.23 34 1 0.16 0.34 0.22 0.30 0.23 0.16 -0.15 0.05 0.03 35 1 0.07 -0.11 -0.04 0.03 0.15 -0.22 0.14 0.02 -0.02 36 1 0.19 0.40 0.15 -0.15 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.10 0.01 0.06 -0.06 0.05 0.05 0.04 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.08 0.07 0.03 0.11 0.04 39 1 -0.09 -0.19 -0.06 0.01 -0.05 0.04 0.00 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.04 -0.05 41 1 -0.05 -0.05 -0.03 -0.17 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.08 -0.12 -0.07 -0.03 -0.26 -0.18 -0.20 -0.25 -0.02 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.10 -0.04 0.09 0.17 45 1 -0.01 0.06 0.07 -0.16 0.24 0.14 0.06 -0.04 0.02 46 1 -0.06 -0.20 -0.25 0.03 0.07 0.10 -0.09 -0.15 -0.02 47 1 -0.07 0.04 -0.11 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 0.00 -0.17 -0.07 -0.12 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5756 666.9799 693.6410 Red. masses -- 7.1633 4.1789 3.6363 Frc consts -- 1.8361 1.0953 1.0308 IR Inten -- 1.7065 27.3732 32.3952 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 -0.01 5 7 0.04 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.17 8 7 0.04 -0.03 -0.05 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.17 -0.18 11 6 -0.03 0.04 0.04 0.11 -0.12 -0.12 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.03 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.01 0.00 17 6 0.05 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.15 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.03 0.00 -0.03 -0.04 -0.01 0.01 0.02 27 6 -0.02 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.01 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.03 -0.02 0.01 31 6 0.01 0.01 0.02 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.51 -0.55 33 1 -0.09 0.13 0.15 0.33 -0.38 -0.46 0.11 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.08 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.02 -0.01 -0.03 -0.01 37 1 0.28 -0.12 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.09 0.04 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 -0.01 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.14 -0.17 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.15 -0.01 0.02 0.02 48 1 0.00 0.05 0.01 0.08 0.14 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.3191 710.7908 720.9626 Red. masses -- 5.6564 5.6433 5.0029 Frc consts -- 1.6345 1.6798 1.5321 IR Inten -- 14.1392 22.4958 12.6348 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.02 -0.02 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 0.00 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 0.00 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 -0.05 0.17 0.10 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.06 0.03 -0.05 -0.04 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.03 0.19 0.09 0.22 0.09 0.10 -0.06 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.23 -0.35 -0.17 42 1 0.06 0.01 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.10 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.26 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.17 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.15 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.25 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.4762 760.2219 772.9346 Red. masses -- 1.9817 4.8277 4.3814 Frc consts -- 0.6333 1.6439 1.5422 IR Inten -- 12.6670 23.1304 39.6941 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.16 -0.06 -0.10 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.09 -0.02 -0.08 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.02 0.02 0.01 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.07 0.05 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.03 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.03 -0.02 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.03 0.03 0.01 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.02 -0.02 0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.02 0.00 -0.02 12 6 0.02 0.00 -0.01 0.32 0.19 -0.03 0.15 -0.03 -0.11 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.07 -0.04 -0.01 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.05 0.09 0.05 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.11 -0.03 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.06 0.07 0.03 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.04 -0.01 0.02 22 6 0.03 0.07 0.01 -0.03 0.00 0.01 0.00 0.05 0.03 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.04 -0.06 -0.02 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.02 0.04 -0.03 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.04 0.00 -0.01 -0.04 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.12 0.09 0.08 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.21 0.10 0.04 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.06 -0.02 0.10 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.04 0.00 0.08 31 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.03 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.14 -0.15 -0.08 -0.01 -0.08 -0.07 34 1 -0.04 -0.03 -0.02 -0.03 -0.04 -0.02 -0.07 0.05 0.02 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 0.00 -0.04 -0.01 36 1 0.18 0.79 0.29 0.04 0.00 0.01 -0.11 -0.50 -0.18 37 1 -0.11 -0.24 -0.03 -0.03 0.06 -0.02 -0.13 -0.15 -0.04 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.03 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.02 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.13 -0.17 -0.07 41 1 0.00 0.01 -0.01 0.13 -0.02 -0.08 -0.35 0.05 0.21 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.14 0.08 0.12 43 1 0.02 -0.01 0.00 0.04 -0.03 -0.07 -0.06 0.02 0.16 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.13 -0.05 -0.09 45 1 0.03 -0.02 -0.02 0.35 0.14 -0.04 0.11 -0.06 -0.12 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.02 -0.07 -0.06 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.02 0.02 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.03 0.01 0.00 55 56 57 A A A Frequencies -- 773.3772 779.8428 788.7072 Red. masses -- 2.6672 4.8311 3.5172 Frc consts -- 0.9399 1.7311 1.2891 IR Inten -- 50.2564 8.7775 9.3407 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.07 -0.02 -0.04 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.01 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.03 0.02 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.03 -0.02 0.04 0.03 -0.05 0.16 -0.07 0.03 9 7 -0.02 0.02 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.07 -0.01 -0.05 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.13 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.02 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.06 -0.12 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.02 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.09 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.06 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.03 0.17 -0.03 -0.08 0.03 0.01 -0.03 23 6 0.06 0.09 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.03 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.06 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.05 0.04 0.03 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.09 0.05 0.02 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.02 -0.01 0.04 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.02 0.00 0.03 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 -0.01 -0.04 -0.03 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.02 0.01 0.01 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.02 0.02 -0.02 -0.15 0.08 -0.14 0.24 0.07 36 1 0.16 0.72 0.26 -0.13 -0.38 -0.18 -0.11 -0.17 -0.05 37 1 0.18 0.21 0.06 0.19 -0.29 0.09 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.03 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.02 0.03 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.18 0.25 0.10 0.10 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.16 0.02 0.09 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.06 0.03 0.05 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.02 0.01 0.07 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.06 -0.02 -0.04 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.05 -0.02 -0.06 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 -0.01 -0.01 -0.01 -0.02 -0.11 -0.17 0.10 0.29 0.37 47 1 -0.01 0.01 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 -0.01 0.00 0.00 -0.03 0.24 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3729 848.7410 856.2585 Red. masses -- 1.4483 1.5663 2.7010 Frc consts -- 0.5827 0.6648 1.1668 IR Inten -- 46.8499 17.9623 17.4510 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 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 -0.03 -0.03 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.04 0.09 0.13 -0.10 0.20 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.05 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.05 0.04 -0.08 23 6 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.11 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.06 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.09 0.17 0.18 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.05 -0.03 36 1 0.01 0.00 0.00 0.12 -0.03 0.14 0.28 -0.17 0.28 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.08 -0.31 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.18 -0.26 -0.14 39 1 0.00 0.00 0.00 -0.15 -0.20 -0.05 0.08 0.44 0.03 40 1 0.00 0.00 0.00 -0.11 -0.22 0.00 0.14 0.37 0.13 41 1 0.05 0.09 0.03 0.00 0.01 0.01 0.00 0.04 0.02 42 1 -0.33 -0.56 -0.21 0.00 0.00 0.00 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.04 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 858.9566 868.5584 883.7377 Red. masses -- 1.4537 1.7622 4.0035 Frc consts -- 0.6319 0.7833 1.8422 IR Inten -- 20.4767 29.3229 24.2768 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.02 0.02 -0.03 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 -0.01 0.01 -0.01 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 -0.01 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.01 -0.01 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.18 33 1 -0.36 0.60 0.66 0.01 -0.01 -0.01 -0.06 0.14 0.09 34 1 -0.01 0.00 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.02 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.04 0.03 -0.05 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.03 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.02 0.02 0.02 -0.12 -0.22 -0.06 -0.01 -0.02 -0.01 39 1 -0.01 -0.07 0.00 -0.32 -0.59 -0.10 0.00 0.01 0.00 40 1 -0.02 -0.06 -0.02 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 0.00 0.00 0.00 0.01 0.01 0.16 -0.04 0.03 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.00 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.17 0.03 46 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.13 0.17 48 1 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 892.4878 894.5354 923.4049 Red. masses -- 1.3638 1.4036 5.2001 Frc consts -- 0.6400 0.6617 2.6124 IR Inten -- 27.6561 7.9303 5.1376 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 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.61 0.65 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.19 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.11 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.07 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.04 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 0.33 0.17 67 68 69 A A A Frequencies -- 941.5071 947.6593 973.5190 Red. masses -- 1.4348 2.4047 6.5059 Frc consts -- 0.7494 1.2724 3.6328 IR Inten -- 3.4137 22.9539 19.2019 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.20 0.35 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.18 -0.05 0.14 12 6 -0.02 0.05 -0.04 0.07 -0.09 0.12 0.01 0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.03 -0.02 0.03 0.04 0.08 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 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 -0.01 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 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 0.03 -0.01 -0.01 -0.11 -0.01 -0.02 0.01 27 6 0.02 0.01 0.05 0.01 0.09 -0.12 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.06 -0.06 -0.07 0.00 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.04 0.10 0.02 0.06 0.02 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.03 -0.01 -0.03 -0.09 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.18 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.03 0.02 35 1 0.01 0.00 -0.02 0.03 0.05 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.09 -0.17 0.00 -0.08 -0.12 -0.25 -0.05 -0.07 0.04 42 1 0.32 0.54 0.15 0.15 0.27 0.25 0.02 0.04 -0.03 43 1 -0.37 -0.54 -0.14 -0.02 -0.33 -0.30 -0.06 -0.03 0.05 44 1 -0.08 0.06 0.15 0.25 -0.08 -0.38 0.02 0.05 0.07 45 1 0.14 -0.08 -0.05 -0.34 0.26 0.18 0.00 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 47 1 0.00 0.03 0.03 0.01 -0.03 -0.02 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.4124 979.7543 990.6211 Red. masses -- 1.3409 3.4948 1.3262 Frc consts -- 0.7563 1.9765 0.7668 IR Inten -- 0.0679 5.4173 0.3597 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 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 6 0.01 0.00 0.00 0.07 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.03 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.07 0.05 0.01 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 -0.09 0.05 0.00 0.01 0.00 0.00 35 1 0.01 0.03 0.03 0.13 0.32 0.36 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.06 -0.12 0.01 0.00 -0.01 0.01 38 1 -0.30 -0.65 -0.09 0.07 0.11 0.07 0.01 0.02 0.00 39 1 0.00 -0.01 0.00 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 -0.01 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.01 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.19 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.01 -0.01 -0.01 -0.19 -0.09 0.00 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.01 -0.03 -0.01 0.07 -0.36 -0.19 0.00 0.00 0.00 48 1 0.01 -0.03 -0.02 0.11 -0.28 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.5996 1023.9653 1033.1173 Red. masses -- 2.8242 2.0958 2.9536 Frc consts -- 1.7028 1.2947 1.8574 IR Inten -- 17.9074 8.9011 8.6404 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 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.05 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.10 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 -0.13 0.11 0.02 0.09 -0.07 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.04 0.03 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.20 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.21 0.08 0.00 -0.17 0.01 0.00 0.00 44 1 0.13 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.16 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.12 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.12 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.2000 1062.0701 1078.2541 Red. masses -- 3.3673 2.5047 2.4553 Frc consts -- 2.1384 1.6646 1.6819 IR Inten -- 85.6887 46.3993 76.7786 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.02 0.16 0.00 -0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.09 -0.05 14 6 -0.01 -0.03 -0.03 0.01 0.02 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 0.00 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.03 0.23 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.13 0.30 -0.21 0.06 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.13 0.17 0.18 -0.27 36 1 0.00 0.01 -0.01 0.18 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.02 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.07 -0.04 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.08 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.14 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.23 -0.22 0.16 0.09 -0.09 0.02 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.10 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.22 0.30 -0.02 0.02 -0.04 48 1 0.09 0.30 0.16 -0.08 -0.39 -0.20 -0.04 0.06 0.02 79 80 81 A A A Frequencies -- 1104.7038 1116.5607 1130.6054 Red. masses -- 2.8685 2.0311 1.8511 Frc consts -- 2.0625 1.4919 1.3941 IR Inten -- 49.8742 12.6512 4.1624 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.01 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.17 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.17 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.02 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.07 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 0.00 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.00 0.14 -0.22 -0.12 -0.11 0.42 36 1 0.06 -0.04 0.01 0.28 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.14 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.03 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.11 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.04 0.03 -0.10 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.49 -0.27 -0.02 0.42 -0.24 -0.02 0.44 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.18 0.02 0.26 44 1 -0.03 -0.03 -0.03 0.10 0.13 0.01 0.14 0.14 0.01 45 1 -0.04 -0.02 0.03 -0.12 -0.04 0.01 -0.18 -0.12 -0.04 46 1 -0.05 0.15 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.06 0.10 0.25 -0.09 0.04 -0.18 0.02 0.02 0.10 48 1 0.00 -0.32 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.09 82 83 84 A A A Frequencies -- 1145.9621 1152.6375 1171.1110 Red. masses -- 1.3949 1.6420 1.9775 Frc consts -- 1.0793 1.2853 1.5979 IR Inten -- 13.4650 75.1880 34.1284 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 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.08 0.08 8 7 0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 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 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.12 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.02 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.06 -0.03 0.00 0.50 -0.47 33 1 -0.01 -0.01 0.01 -0.07 -0.12 0.08 0.53 0.37 -0.06 34 1 0.02 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.01 0.02 -0.08 -0.06 -0.02 0.06 -0.04 -0.01 0.05 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.00 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.26 -0.01 0.42 0.03 0.00 -0.03 42 1 -0.04 0.02 0.00 0.29 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.02 0.00 -0.02 -0.29 -0.02 0.51 0.03 0.00 -0.05 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.08 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.02 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.8164 1205.1658 1207.5814 Red. masses -- 2.6622 1.3722 1.9005 Frc consts -- 2.1834 1.1743 1.6329 IR Inten -- 27.0004 21.4206 127.5142 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 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.08 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.04 32 1 0.02 -0.05 0.07 0.00 -0.01 0.00 -0.03 -0.06 0.04 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.18 0.08 -0.01 0.02 -0.01 0.00 0.14 -0.05 -0.01 35 1 -0.25 -0.06 0.39 0.01 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.05 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.03 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.12 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.13 44 1 -0.11 -0.12 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.15 0.11 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.05 0.29 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.7939 1231.3608 1236.9247 Red. masses -- 2.2646 2.5704 2.0482 Frc consts -- 2.0081 2.2963 1.8464 IR Inten -- 36.5439 18.4298 5.3359 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.02 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 -0.01 0.01 -0.01 6 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.00 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.03 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.10 0.07 0.07 0.19 -0.14 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.22 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.13 -0.04 0.00 -0.27 0.12 0.02 -0.10 0.05 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.01 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.49 -0.21 0.25 37 1 0.10 -0.07 0.13 0.13 -0.09 0.23 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.04 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.15 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.06 -0.06 0.03 0.01 0.01 0.01 -0.03 42 1 0.12 -0.06 -0.04 -0.20 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.06 0.18 0.13 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.21 -0.10 0.10 0.31 0.15 0.02 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.4397 1266.1566 1297.1097 Red. masses -- 1.8045 1.5765 6.1801 Frc consts -- 1.6438 1.4891 6.1263 IR Inten -- 19.9928 46.0906 21.1760 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 0.00 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.05 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.04 0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.05 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.07 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 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 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.06 -0.04 0.01 -0.10 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.15 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.03 -0.11 30 6 -0.01 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.15 0.51 -0.38 0.02 0.03 -0.02 0.03 0.05 -0.03 33 1 -0.51 -0.42 0.11 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.08 -0.04 0.00 0.00 0.00 0.00 -0.37 0.17 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.01 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.01 0.44 0.15 -0.04 -0.12 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.38 0.26 -0.11 43 1 0.01 0.00 -0.03 0.29 0.05 -0.58 -0.28 0.13 0.10 44 1 0.00 0.07 0.05 0.01 -0.04 -0.04 0.05 0.04 0.01 45 1 -0.10 -0.18 -0.05 0.00 0.11 0.05 -0.04 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.02 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1314.0219 1314.6631 1327.7432 Red. masses -- 3.4790 2.9952 1.4299 Frc consts -- 3.5392 3.0500 1.4852 IR Inten -- 19.7686 42.4373 14.9096 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.02 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.02 -0.02 6 7 -0.03 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.01 0.02 -0.03 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.03 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.01 0.03 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.02 0.03 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.02 0.01 -0.05 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.05 -0.02 -0.02 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 23 6 -0.03 0.01 0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.10 0.13 -0.07 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.04 0.03 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.07 0.02 0.05 -0.03 0.00 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.07 0.11 0.03 0.42 0.71 0.27 36 1 0.13 -0.02 -0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.40 0.02 -0.02 0.09 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.03 0.02 -0.06 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.11 0.05 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.04 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.06 0.08 0.04 0.20 0.23 0.08 0.09 0.13 0.08 45 1 0.01 0.03 0.00 -0.04 -0.03 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.8960 1347.0056 1354.1449 Red. masses -- 2.1934 3.6932 3.8063 Frc consts -- 2.3132 3.9482 4.1123 IR Inten -- 4.3254 0.2353 2.5390 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 0.02 0.00 -0.01 0.02 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.15 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.05 0.01 -0.04 7 7 0.00 0.00 0.00 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 -0.16 0.04 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.13 0.08 -0.02 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.12 -0.07 -0.01 0.14 28 6 0.00 0.00 0.00 0.05 -0.07 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.11 0.07 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.05 0.01 -0.10 -0.07 -0.01 0.13 31 6 0.00 0.00 0.00 0.06 -0.08 0.13 -0.07 0.09 -0.14 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.02 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.17 0.08 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.25 0.11 0.00 35 1 0.00 0.01 0.03 0.00 -0.03 -0.10 0.06 0.23 0.36 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.15 -0.12 0.39 0.03 -0.03 0.10 -0.01 0.01 -0.03 38 1 0.45 -0.22 0.03 0.09 -0.05 0.02 -0.03 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.00 -0.01 0.02 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.01 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.13 -0.06 -0.03 -0.06 0.02 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.44 -0.12 -0.29 -0.36 -0.11 45 1 0.00 0.00 0.00 0.31 0.28 0.11 0.26 0.33 0.13 46 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.02 -0.04 -0.08 47 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.07 -0.04 48 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.1242 1380.8999 1386.0410 Red. masses -- 2.8421 1.6686 1.3594 Frc consts -- 3.0887 1.8747 1.5387 IR Inten -- 4.0070 25.9103 10.1772 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.05 0.02 -0.06 -0.11 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.01 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.22 -0.09 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.05 0.79 -0.19 -0.18 0.17 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.11 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.03 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.04 0.07 0.04 -0.06 -0.13 -0.12 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.05 -0.23 -0.08 0.22 0.58 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.13 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.5263 1414.1130 1439.6586 Red. masses -- 3.4328 1.2196 2.3247 Frc consts -- 3.9842 1.4370 2.8388 IR Inten -- 29.1315 5.8296 14.0561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.04 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.15 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.23 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 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 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.14 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.04 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.25 -0.25 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.20 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.61 -0.29 -0.02 35 1 -0.01 -0.03 -0.04 0.04 0.03 -0.07 0.21 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.03 0.07 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.29 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.21 0.31 0.18 -0.04 -0.07 -0.04 -0.02 -0.11 -0.16 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.10 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 0.00 -0.09 -0.03 0.00 -0.53 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.2316 1465.9928 1487.4087 Red. masses -- 3.0885 2.2508 2.2090 Frc consts -- 3.8271 2.8500 2.8794 IR Inten -- 25.3843 84.4018 114.1908 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 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.07 -0.14 0.09 6 7 0.00 0.00 0.00 -0.03 -0.04 0.03 0.04 0.06 -0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.05 0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 0.01 0.09 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.02 -0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 0.01 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.03 -0.10 -0.01 0.00 0.02 -0.02 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.13 -0.08 0.10 -0.01 0.01 -0.01 -0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.01 0.03 -0.08 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.01 0.00 0.06 -0.04 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.10 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.06 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.12 0.09 0.03 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.03 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.02 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 -0.02 37 1 -0.04 0.10 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 0.00 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.08 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.19 -0.12 0.04 0.10 -0.07 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.29 0.23 -0.40 -0.22 -0.23 0.15 45 1 0.01 0.01 0.00 0.30 -0.18 0.05 0.09 0.46 0.12 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.12 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.03 -0.09 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.16 0.02 0.00 109 110 111 A A A Frequencies -- 1494.8399 1500.3226 1504.6963 Red. masses -- 1.3480 1.0759 1.0847 Frc consts -- 1.7748 1.4269 1.4469 IR Inten -- 4.8523 2.6048 26.3999 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 7 0.05 0.06 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 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 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.11 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.08 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.13 -0.07 -0.01 -0.07 0.03 0.00 0.07 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.07 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.03 0.02 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.26 -0.17 0.55 0.03 0.03 -0.04 -0.01 -0.02 0.01 45 1 -0.68 0.18 -0.04 0.03 -0.05 -0.01 0.00 0.03 0.01 46 1 0.02 0.03 0.01 0.31 0.39 -0.06 0.19 0.15 -0.57 47 1 -0.02 0.03 -0.04 -0.35 0.36 -0.47 -0.10 0.20 0.34 48 1 -0.04 -0.02 0.00 -0.30 -0.37 -0.08 0.63 -0.16 -0.04 112 113 114 A A A Frequencies -- 1513.4276 1525.7081 1546.1534 Red. masses -- 3.2276 3.2631 6.2823 Frc consts -- 4.3556 4.4753 8.8485 IR Inten -- 2.4920 283.9614 50.9062 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 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 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 0.05 -0.03 0.06 0.00 0.00 0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.06 0.00 0.07 -0.04 0.00 -0.09 0.06 0.00 35 1 0.01 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.35 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.02 -0.03 0.08 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.01 42 1 0.01 -0.01 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.05 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.08 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.14 -0.21 -0.02 -0.02 0.02 -0.07 -0.06 0.15 47 1 -0.13 0.16 -0.07 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.08 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.2051 1565.4179 1605.7134 Red. masses -- 3.8363 3.7462 6.8919 Frc consts -- 5.4950 5.4088 10.4695 IR Inten -- 81.4787 13.9425 0.2852 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 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.25 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.16 0.04 0.00 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.45 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.38 0.20 -0.12 0.26 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.00 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.5137 1659.3853 1671.5262 Red. masses -- 7.2316 5.7155 7.9192 Frc consts -- 11.5229 9.2725 13.0363 IR Inten -- 15.5483 119.6430 3.3759 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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 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 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.06 -0.12 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.03 -0.14 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 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 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.05 0.04 -0.19 43 1 -0.07 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2337.6935 3064.5754 3108.0398 Red. masses -- 12.6836 1.0345 1.0830 Frc consts -- 40.8384 5.7243 6.1639 IR Inten -- 197.3644 26.6659 0.9515 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 7 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 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 0.01 -0.01 -0.01 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 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 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 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 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 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.16 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.52 0.34 -0.12 -0.06 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3113.1681 3139.7805 3153.0250 Red. masses -- 1.0606 1.1030 1.1034 Frc consts -- 6.0564 6.4066 6.4633 IR Inten -- 17.0011 32.5525 21.8260 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 7 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 6 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 -0.05 0.02 0.04 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 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.07 0.04 -0.06 -0.06 0.04 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 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 0.20 -0.15 0.06 -0.05 0.04 -0.01 0.12 -0.10 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 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 44 1 0.51 -0.39 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.08 0.22 -0.65 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.02 -0.01 -0.19 0.15 -0.05 0.64 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.61 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.17 0.58 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3172.1461 3208.0089 3215.2575 Red. masses -- 1.1076 1.0886 1.0899 Frc consts -- 6.5667 6.6006 6.6384 IR Inten -- 4.3822 7.5322 3.6054 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 7 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 6 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 0.04 -0.05 0.07 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 0.00 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 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 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 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.72 -0.31 -0.33 -0.04 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.50 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.02 -0.02 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 -0.02 0.39 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 44 1 -0.55 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.09 0.21 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3222.0514 3223.8575 3232.8873 Red. masses -- 1.0894 1.0955 1.0942 Frc consts -- 6.6633 6.7083 6.7377 IR Inten -- 2.7761 8.2817 2.3579 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 7 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 6 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 0.00 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 0.04 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 0.01 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 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 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 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.43 0.19 0.19 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.84 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.15 40 1 0.00 0.00 0.00 -0.02 0.00 0.08 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.58 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.57 0.44 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3233.9378 3253.7813 3264.2804 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7562 6.8060 6.8830 IR Inten -- 0.9504 7.3017 8.2611 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 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.00 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 0.00 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 -0.06 0.05 -0.04 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 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.06 0.44 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 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 0.72 -0.56 0.40 0.00 0.00 0.00 42 1 -0.08 -0.23 0.75 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.44 -0.34 0.24 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3277.3481 3282.8562 3578.1826 Red. masses -- 1.0996 1.0949 1.0671 Frc consts -- 6.9586 6.9526 8.0500 IR Inten -- 0.1703 7.2300 688.2879 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 0.01 0.03 -0.06 5 7 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 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.03 -0.06 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 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 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 0.00 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 -0.13 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.61 -0.37 0.68 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 -0.13 -0.46 0.88 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 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 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 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 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 7 and mass 14.00307 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 6 and mass 12.00000 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 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7950.36285******************** X 0.07926 0.96535 -0.24865 Y -0.51374 0.25331 0.81970 Z 0.85428 0.06277 0.51601 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01089 0.00342 0.00311 Rotational constants (GHZ): 0.22700 0.07125 0.06480 Zero-point vibrational energy 939320.9 (Joules/Mol) 224.50309 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.10 31.80 34.62 46.91 51.45 (Kelvin) 64.93 86.85 99.35 111.34 132.39 154.32 203.74 218.89 229.71 249.92 270.60 291.58 319.11 323.62 363.25 393.14 410.34 415.71 424.72 454.03 491.45 543.32 559.93 570.68 581.50 589.18 629.66 667.81 680.51 691.15 770.90 779.65 817.25 817.93 819.63 837.68 856.50 900.05 915.18 930.04 948.98 959.63 997.99 1007.60 1022.67 1037.30 1059.62 1093.79 1112.08 1112.72 1122.02 1134.77 1188.96 1221.15 1231.96 1235.85 1249.66 1271.50 1284.09 1287.04 1328.57 1354.62 1363.47 1400.67 1407.72 1409.65 1425.28 1455.46 1473.26 1486.42 1493.74 1528.08 1551.37 1589.42 1606.48 1626.69 1648.78 1658.39 1684.97 1697.49 1733.96 1737.44 1765.08 1771.65 1779.66 1789.03 1821.71 1866.25 1890.58 1891.50 1910.32 1924.93 1938.04 1948.31 1954.04 1986.80 1994.20 2019.36 2034.59 2071.34 2086.56 2109.23 2140.05 2150.74 2158.63 2164.92 2177.48 2195.15 2224.57 2243.35 2252.28 2310.26 2366.09 2387.48 2404.95 3363.42 4409.24 4471.77 4479.15 4517.44 4536.49 4564.01 4615.60 4626.03 4635.81 4638.41 4651.40 4652.91 4681.46 4696.57 4715.37 4723.29 5148.20 Zero-point correction= 0.357768 (Hartree/Particle) Thermal correction to Energy= 0.384366 Thermal correction to Enthalpy= 0.385310 Thermal correction to Gibbs Free Energy= 0.297241 Sum of electronic and zero-point Energies= -1795.084448 Sum of electronic and thermal Energies= -1795.057851 Sum of electronic and thermal Enthalpies= -1795.056907 Sum of electronic and thermal Free Energies= -1795.144976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.193 101.911 185.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.970 Vibrational 239.416 95.949 104.272 Vibration 1 0.593 1.987 7.448 Vibration 2 0.593 1.985 6.436 Vibration 3 0.593 1.985 6.267 Vibration 4 0.594 1.983 5.664 Vibration 5 0.594 1.982 5.481 Vibration 6 0.595 1.979 5.020 Vibration 7 0.597 1.973 4.445 Vibration 8 0.598 1.969 4.180 Vibration 9 0.599 1.964 3.956 Vibration 10 0.602 1.955 3.617 Vibration 11 0.606 1.943 3.318 Vibration 12 0.615 1.912 2.782 Vibration 13 0.619 1.900 2.645 Vibration 14 0.622 1.892 2.554 Vibration 15 0.627 1.875 2.395 Vibration 16 0.633 1.856 2.247 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.808 1.944 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.713 Vibration 21 0.676 1.723 1.576 Vibration 22 0.683 1.701 1.502 Vibration 23 0.685 1.694 1.480 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.644 1.333 Vibration 26 0.721 1.592 1.205 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.003 Vibration 29 0.763 1.477 0.975 Vibration 30 0.769 1.461 0.947 Vibration 31 0.774 1.450 0.928 Vibration 32 0.798 1.388 0.834 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.310 0.729 Vibration 35 0.837 1.294 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.508 Vibration 39 0.924 1.099 0.507 Vibration 40 0.926 1.097 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.190148-136 -136.720908 -314.811525 Total V=0 0.693107D+28 27.840801 64.105812 Vib (Bot) 0.197461-152 -152.704519 -351.615149 Vib (Bot) 1 0.156064D+02 1.193301 2.747678 Vib (Bot) 2 0.937200D+01 0.971832 2.237727 Vib (Bot) 3 0.860756D+01 0.934880 2.152641 Vib (Bot) 4 0.634896D+01 0.802702 1.848291 Vib (Bot) 5 0.578809D+01 0.762536 1.755803 Vib (Bot) 6 0.458295D+01 0.661145 1.522342 Vib (Bot) 7 0.342085D+01 0.534134 1.229888 Vib (Bot) 8 0.298719D+01 0.475263 1.094333 Vib (Bot) 9 0.266245D+01 0.425282 0.979248 Vib (Bot) 10 0.223370D+01 0.349026 0.803661 Vib (Bot) 11 0.191066D+01 0.281182 0.647446 Vib (Bot) 12 0.143533D+01 0.156951 0.361392 Vib (Bot) 13 0.133198D+01 0.124498 0.286667 Vib (Bot) 14 0.126639D+01 0.102567 0.236170 Vib (Bot) 15 0.115874D+01 0.063986 0.147334 Vib (Bot) 16 0.106489D+01 0.027303 0.062868 Vib (Bot) 17 0.982879D+00 -0.007500 -0.017269 Vib (Bot) 18 0.891177D+00 -0.050036 -0.115213 Vib (Bot) 19 0.877574D+00 -0.056716 -0.130594 Vib (Bot) 20 0.772146D+00 -0.112300 -0.258581 Vib (Bot) 21 0.706095D+00 -0.151137 -0.348006 Vib (Bot) 22 0.672264D+00 -0.172460 -0.397105 Vib (Bot) 23 0.662253D+00 -0.178976 -0.412108 Vib (Bot) 24 0.645967D+00 -0.189790 -0.437007 Vib (Bot) 25 0.597268D+00 -0.223831 -0.515389 Vib (Bot) 26 0.543070D+00 -0.265144 -0.610517 Vib (Bot) 27 0.479587D+00 -0.319133 -0.734831 Vib (Bot) 28 0.461585D+00 -0.335748 -0.773089 Vib (Bot) 29 0.450463D+00 -0.346341 -0.797479 Vib (Bot) 30 0.439654D+00 -0.356889 -0.821767 Vib (Bot) 31 0.432203D+00 -0.364312 -0.838859 Vib (Bot) 32 0.395751D+00 -0.402578 -0.926971 Vib (Bot) 33 0.365186D+00 -0.437486 -1.007348 Vib (Bot) 34 0.355725D+00 -0.448886 -1.033598 Vib (Bot) 35 0.348050D+00 -0.458358 -1.055408 Vib (Bot) 36 0.296870D+00 -0.527433 -1.214459 Vib (Bot) 37 0.291856D+00 -0.534832 -1.231496 Vib (Bot) 38 0.271483D+00 -0.566258 -1.303857 Vib (Bot) 39 0.271129D+00 -0.566823 -1.305159 Vib (Bot) 40 0.270250D+00 -0.568234 -1.308406 Vib (Bot) 41 0.261144D+00 -0.583120 -1.342684 Vib (Bot) 42 0.252045D+00 -0.598523 -1.378149 Vib (V=0) 0.719763D+12 11.857190 27.302188 Vib (V=0) 1 0.161144D+02 1.207213 2.779711 Vib (V=0) 2 0.988533D+01 0.994991 2.291052 Vib (V=0) 3 0.912207D+01 0.960093 2.210697 Vib (V=0) 4 0.686862D+01 0.836869 1.926963 Vib (V=0) 5 0.630965D+01 0.800005 1.842080 Vib (V=0) 6 0.511014D+01 0.708433 1.631227 Vib (V=0) 7 0.395719D+01 0.597387 1.375535 Vib (V=0) 8 0.352875D+01 0.547621 1.260943 Vib (V=0) 9 0.320900D+01 0.506369 1.165958 Vib (V=0) 10 0.278898D+01 0.445446 1.025676 Vib (V=0) 11 0.247499D+01 0.393574 0.906238 Vib (V=0) 12 0.201992D+01 0.305334 0.703059 Vib (V=0) 13 0.192273D+01 0.283919 0.653748 Vib (V=0) 14 0.186152D+01 0.269868 0.621394 Vib (V=0) 15 0.176201D+01 0.246009 0.566458 Vib (V=0) 16 0.167643D+01 0.224385 0.516666 Vib (V=0) 17 0.160275D+01 0.204865 0.471719 Vib (V=0) 18 0.152186D+01 0.182374 0.419933 Vib (V=0) 19 0.151002D+01 0.178982 0.412121 Vib (V=0) 20 0.141990D+01 0.152257 0.350584 Vib (V=0) 21 0.136520D+01 0.135196 0.311301 Vib (V=0) 22 0.133782D+01 0.126397 0.291040 Vib (V=0) 23 0.132981D+01 0.123788 0.285033 Vib (V=0) 24 0.131687D+01 0.119542 0.275256 Vib (V=0) 25 0.127893D+01 0.106846 0.246022 Vib (V=0) 26 0.123819D+01 0.092787 0.213651 Vib (V=0) 27 0.119282D+01 0.076576 0.176323 Vib (V=0) 28 0.118049D+01 0.072061 0.165926 Vib (V=0) 29 0.117299D+01 0.069295 0.159557 Vib (V=0) 30 0.116580D+01 0.066626 0.153411 Vib (V=0) 31 0.116091D+01 0.064798 0.149203 Vib (V=0) 32 0.113767D+01 0.056015 0.128979 Vib (V=0) 33 0.111916D+01 0.048893 0.112580 Vib (V=0) 34 0.111363D+01 0.046740 0.107624 Vib (V=0) 35 0.110921D+01 0.045014 0.103650 Vib (V=0) 36 0.108149D+01 0.034023 0.078341 Vib (V=0) 37 0.107895D+01 0.033000 0.075986 Vib (V=0) 38 0.106895D+01 0.028957 0.066676 Vib (V=0) 39 0.106878D+01 0.028888 0.066518 Vib (V=0) 40 0.106836D+01 0.028718 0.066127 Vib (V=0) 41 0.106409D+01 0.026978 0.062119 Vib (V=0) 42 0.105993D+01 0.025279 0.058207 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268081D+08 7.428266 17.104215 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 0.000001713 0.000001135 2 9 0.000000450 0.000001765 0.000001142 3 9 -0.000001400 -0.000000370 -0.000000590 4 8 -0.000000399 -0.000000300 -0.000000276 5 7 0.000001473 -0.000000440 0.000000199 6 7 0.000001565 -0.000001126 -0.000000294 7 7 0.000002189 -0.000001213 -0.000000173 8 7 -0.000000155 0.000000283 0.000000089 9 7 -0.000000215 -0.000003062 -0.000001753 10 6 0.000001993 -0.000001630 -0.000000416 11 6 0.000001783 -0.000000500 0.000000178 12 6 0.000001041 0.000000336 0.000000422 13 6 -0.000000027 0.000000415 0.000000250 14 6 -0.000000443 0.000001173 0.000000501 15 6 -0.000001527 0.000001286 0.000000359 16 6 -0.000000407 0.000001067 0.000000457 17 6 0.000000140 0.000001103 0.000000629 18 6 -0.000000246 0.000000350 0.000000338 19 6 -0.000000636 -0.000002208 -0.000001831 20 6 -0.000000104 -0.000000368 -0.000000239 21 6 0.000000298 -0.000000437 -0.000000137 22 6 0.000000430 -0.000001185 -0.000000643 23 6 -0.000000075 -0.000001824 -0.000000951 24 6 -0.000000651 -0.000001708 -0.000000938 25 6 -0.000000541 -0.000001025 -0.000000727 26 6 -0.000000350 0.000000595 0.000000267 27 6 -0.000000736 0.000000012 -0.000000163 28 6 -0.000000973 0.000000192 -0.000000182 29 6 -0.000000762 0.000000850 0.000000324 30 6 -0.000000226 0.000001356 0.000000771 31 6 -0.000000039 0.000001258 0.000000659 32 1 0.000002220 -0.000002254 -0.000000745 33 1 0.000001780 0.000000039 0.000000473 34 1 -0.000000361 -0.000000328 -0.000000293 35 1 -0.000000196 0.000001692 0.000000944 36 1 0.000000389 0.000001283 0.000000783 37 1 0.000000683 0.000000047 0.000000192 38 1 0.000000568 -0.000001135 -0.000000557 39 1 -0.000001043 -0.000002149 -0.000001539 40 1 -0.000000924 -0.000000955 -0.000000823 41 1 -0.000000957 -0.000000503 -0.000000532 42 1 -0.000000878 0.000000915 0.000000313 43 1 -0.000000010 0.000001892 0.000001112 44 1 0.000001292 0.000000836 0.000000828 45 1 0.000001169 0.000000221 0.000000447 46 1 -0.000001820 0.000000759 -0.000000024 47 1 -0.000001818 0.000001804 0.000000593 48 1 -0.000001704 0.000001478 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000411 RMS 0.000000036 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 --- 0.00115 0.00216 0.00227 0.00319 0.00415 Eigenvalues --- 0.00734 0.00848 0.00991 0.01441 0.01553 Eigenvalues --- 0.01577 0.01631 0.01713 0.01748 0.01837 Eigenvalues --- 0.01882 0.02007 0.02172 0.02216 0.02306 Eigenvalues --- 0.02352 0.02370 0.02400 0.02520 0.02534 Eigenvalues --- 0.02695 0.02724 0.02862 0.02876 0.03240 Eigenvalues --- 0.03642 0.03694 0.03794 0.04324 0.04395 Eigenvalues --- 0.04629 0.04646 0.04779 0.04879 0.05146 Eigenvalues --- 0.05352 0.05801 0.06296 0.06565 0.07263 Eigenvalues --- 0.07674 0.07933 0.07989 0.08407 0.09561 Eigenvalues --- 0.10332 0.10672 0.11203 0.11419 0.11559 Eigenvalues --- 0.11697 0.11910 0.12035 0.12045 0.12256 Eigenvalues --- 0.12866 0.13792 0.14800 0.15483 0.15746 Eigenvalues --- 0.16280 0.17371 0.17465 0.17721 0.17966 Eigenvalues --- 0.18346 0.18816 0.19153 0.19168 0.19418 Eigenvalues --- 0.19569 0.19795 0.19890 0.20959 0.21520 Eigenvalues --- 0.22025 0.22474 0.22695 0.23416 0.23651 Eigenvalues --- 0.25182 0.26198 0.26265 0.27189 0.27731 Eigenvalues --- 0.29073 0.29433 0.30041 0.30548 0.33489 Eigenvalues --- 0.33718 0.34024 0.34235 0.34449 0.34488 Eigenvalues --- 0.34807 0.35053 0.35105 0.35499 0.36033 Eigenvalues --- 0.36380 0.36597 0.36607 0.36816 0.36834 Eigenvalues --- 0.37206 0.37234 0.37575 0.37683 0.37905 Eigenvalues --- 0.38075 0.38318 0.40096 0.41011 0.41738 Eigenvalues --- 0.42356 0.42884 0.43286 0.44897 0.45869 Eigenvalues --- 0.46420 0.46656 0.47164 0.47307 0.47812 Eigenvalues --- 0.48202 0.49421 0.51411 0.51829 0.52555 Eigenvalues --- 0.56702 0.60174 1.23624 Angle between quadratic step and forces= 82.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31274 0.00000 0.00000 0.00000 0.00000 3.31274 R2 3.26325 0.00000 0.00000 0.00000 0.00000 3.26325 R3 2.57793 0.00000 0.00000 0.00000 0.00000 2.57793 R4 2.55610 0.00000 0.00000 0.00000 0.00000 2.55610 R5 2.67122 0.00000 0.00000 0.00000 0.00000 2.67122 R6 1.84856 0.00000 0.00000 0.00000 0.00000 1.84856 R7 2.57344 0.00000 0.00000 0.00000 0.00000 2.57344 R8 2.55307 0.00000 0.00000 0.00000 0.00000 2.55307 R9 2.74798 0.00000 0.00000 0.00000 0.00000 2.74798 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50482 0.00000 0.00000 0.00000 0.00000 2.50482 R13 2.46789 0.00000 0.00000 0.00000 0.00000 2.46789 R14 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R15 2.20002 0.00000 0.00000 0.00000 0.00000 2.20002 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.95355 0.00000 0.00000 0.00000 0.00000 2.95355 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R21 2.97920 0.00000 0.00000 0.00000 0.00000 2.97920 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85516 0.00000 0.00000 0.00000 0.00000 2.85517 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.70615 0.00000 0.00000 0.00000 0.00000 2.70615 R33 2.65838 0.00000 0.00000 0.00000 0.00000 2.65838 R34 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R35 2.62252 0.00000 0.00000 0.00000 0.00000 2.62252 R36 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R37 2.65742 0.00000 0.00000 0.00000 0.00000 2.65742 R38 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 R39 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R40 2.62476 0.00000 0.00000 0.00000 0.00000 2.62476 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R45 2.62510 0.00000 0.00000 0.00000 0.00000 2.62510 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62445 0.00000 0.00000 0.00000 0.00000 2.62445 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R51 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 1.55912 0.00000 0.00000 0.00000 0.00000 1.55912 A2 1.86169 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A5 2.26137 0.00000 0.00000 0.00000 0.00000 2.26137 A6 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A7 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A8 1.96526 0.00000 0.00000 0.00000 0.00000 1.96526 A9 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A10 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A11 2.15033 0.00000 0.00000 0.00000 0.00000 2.15033 A12 1.93060 0.00000 0.00000 0.00000 0.00000 1.93060 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14589 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97750 0.00000 0.00000 0.00000 0.00000 1.97750 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A18 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A21 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A25 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.94985 0.00000 0.00000 0.00000 0.00000 1.94985 A28 1.93461 0.00000 0.00000 0.00000 0.00000 1.93461 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A31 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A32 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A34 1.92407 0.00000 0.00000 0.00000 0.00000 1.92407 A35 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A36 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A37 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98006 0.00000 0.00000 0.00000 0.00000 1.98006 A40 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A41 2.16291 0.00000 0.00000 0.00000 0.00000 2.16291 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A44 2.24776 0.00000 0.00000 0.00000 0.00000 2.24776 A45 1.98886 0.00000 0.00000 0.00000 0.00000 1.98886 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20631 0.00000 0.00000 0.00000 0.00000 2.20631 A48 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A49 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A53 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A54 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A56 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A57 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A58 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A59 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A60 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A61 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A62 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A63 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A64 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A65 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A68 2.03887 0.00000 0.00000 0.00000 0.00000 2.03887 A69 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A70 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A71 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A72 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A73 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A74 2.13992 0.00000 0.00000 0.00000 0.00000 2.13992 A75 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 A76 2.10146 0.00000 0.00000 0.00000 0.00000 2.10145 A77 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 A80 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 A81 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A82 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A83 2.15199 0.00000 0.00000 0.00000 0.00000 2.15199 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D2 3.11464 0.00000 0.00000 0.00000 0.00000 3.11464 D3 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D4 -3.11412 0.00000 0.00000 0.00000 0.00000 -3.11411 D5 1.26698 0.00000 0.00000 0.00000 0.00000 1.26698 D6 -0.83428 0.00000 0.00000 0.00000 0.00000 -0.83428 D7 -2.93358 0.00000 0.00000 0.00000 0.00000 -2.93358 D8 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D9 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D10 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D11 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D12 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12296 D13 0.02889 0.00000 0.00000 0.00000 0.00000 0.02889 D14 -1.54300 0.00000 0.00000 0.00000 0.00000 -1.54300 D15 2.59620 0.00000 0.00000 0.00000 0.00000 2.59620 D16 0.55919 0.00000 0.00000 0.00000 0.00000 0.55919 D17 1.57686 0.00000 0.00000 0.00000 0.00000 1.57686 D18 -0.56713 0.00000 0.00000 0.00000 0.00000 -0.56713 D19 -2.60414 0.00000 0.00000 0.00000 0.00000 -2.60414 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 3.13442 0.00000 0.00000 0.00000 0.00000 3.13442 D22 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D23 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D28 0.01271 0.00000 0.00000 0.00000 0.00000 0.01271 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 0.93653 0.00000 0.00000 0.00000 0.00000 0.93653 D31 3.04784 0.00000 0.00000 0.00000 0.00000 3.04784 D32 -1.11633 0.00000 0.00000 0.00000 0.00000 -1.11633 D33 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D34 -1.10891 0.00000 0.00000 0.00000 0.00000 -1.10892 D35 1.01010 0.00000 0.00000 0.00000 0.00000 1.01010 D36 -1.13450 0.00000 0.00000 0.00000 0.00000 -1.13450 D37 0.97681 0.00000 0.00000 0.00000 0.00000 0.97681 D38 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D39 -1.06017 0.00000 0.00000 0.00000 0.00000 -1.06017 D40 1.07570 0.00000 0.00000 0.00000 0.00000 1.07570 D41 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D42 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D43 -1.03170 0.00000 0.00000 0.00000 0.00000 -1.03170 D44 1.03190 0.00000 0.00000 0.00000 0.00000 1.03190 D45 1.00318 0.00000 0.00000 0.00000 0.00000 1.00318 D46 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D47 -1.08053 0.00000 0.00000 0.00000 0.00000 -1.08053 D48 -0.00942 0.00000 0.00000 0.00000 0.00000 -0.00942 D49 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D50 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 D51 -1.05662 0.00000 0.00000 0.00000 0.00000 -1.05662 D52 -2.10513 0.00000 0.00000 0.00000 0.00000 -2.10513 D53 1.04901 0.00000 0.00000 0.00000 0.00000 1.04901 D54 1.01026 0.00000 0.00000 0.00000 0.00000 1.01026 D55 3.10460 0.00000 0.00000 0.00000 0.00000 3.10460 D56 -1.08966 0.00000 0.00000 0.00000 0.00000 -1.08966 D57 -1.13935 0.00000 0.00000 0.00000 0.00000 -1.13935 D58 0.95500 0.00000 0.00000 0.00000 0.00000 0.95500 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.08405 0.00000 0.00000 0.00000 0.00000 3.08405 D61 -1.10479 0.00000 0.00000 0.00000 0.00000 -1.10479 D62 0.98413 0.00000 0.00000 0.00000 0.00000 0.98413 D63 2.35922 0.00000 0.00000 0.00000 0.00000 2.35922 D64 -0.81320 0.00000 0.00000 0.00000 0.00000 -0.81320 D65 -1.76537 0.00000 0.00000 0.00000 0.00000 -1.76537 D66 1.34540 0.00000 0.00000 0.00000 0.00000 1.34540 D67 0.30018 0.00000 0.00000 0.00000 0.00000 0.30018 D68 -2.87224 0.00000 0.00000 0.00000 0.00000 -2.87224 D69 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10623 0.00000 0.00000 0.00000 0.00000 3.10623 D72 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D73 2.88446 0.00000 0.00000 -0.00001 -0.00001 2.88445 D74 -0.25917 0.00000 0.00000 -0.00001 -0.00001 -0.25918 D75 -0.27120 0.00000 0.00000 -0.00001 -0.00001 -0.27121 D76 2.86835 0.00000 0.00000 -0.00001 -0.00001 2.86834 D77 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D78 -0.02901 0.00000 0.00000 0.00000 0.00000 -0.02901 D79 -0.00938 0.00000 0.00000 0.00000 0.00000 -0.00938 D80 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D81 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11824 0.00000 0.00000 0.00000 0.00000 -3.11824 D88 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13214 0.00000 0.00000 0.00000 0.00000 -3.13214 D93 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D94 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D95 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D96 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D105 -0.00924 0.00000 0.00000 0.00000 0.00000 -0.00924 D106 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D111 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D112 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D115 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D116 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D122 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D123 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.677090D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-JACEK-WORKSTATION\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.977908817,7.9777192822,6.70 61862681\F,-1.9957002431,10.8224910271,2.7855173613\F,2.383723177,9.34 50370755,-0.0874279383\O,1.1043155172,8.4280329561,4.4651822646\N,1.12 16453767,11.2426538439,5.0791572701\N,2.1584576486,10.9676767354,5.918 1554356\N,2.6718904542,12.7180398674,4.5661317497\N,-0.4899411233,7.36 95542691,6.5042158076\N,3.7577782695,4.1680974476,12.0104293598\C,3.05 62260234,11.8773506697,5.5687171643\C,1.4508190893,12.2853446627,4.285 612739\C,-0.0965237726,10.4490323144,5.108062934\C,-0.0428456371,9.199 6151446,4.1705714689\C,-1.3465053868,8.3377834003,4.3782824061\C,-1.36 99718012,7.1051623087,3.4503790303\C,-1.4706685076,7.888504551,5.81547 24201\C,-2.1907027569,7.2683338103,8.0696581021\C,-0.869935012,7.01720 45783,7.7900718177\C,2.9751535446,4.6526746555,11.2976529747\C,0.11868 27153,6.4165318559,8.7031859935\C,-0.1256760022,6.3277917994,10.085711 0515\C,0.8036412604,5.7488526514,10.9384245564\C,2.0117391422,5.248191 3656,10.4213502128\C,2.2710229274,5.3378951048,9.0432666266\C,1.332048 6388,5.9162304859,8.1988300065\C,0.077480169,9.6480106525,2.7106514926 \C,1.1912191479,9.2863500855,1.9441619794\C,1.2943331266,9.7114827986, 0.6256979463\C,0.3247439141,10.4954780802,0.0141281682\C,-0.7909122512 ,10.8639907912,0.7651873489\C,-0.8913100255,10.4387080382,2.0826444065 \H,4.0184177952,11.9406482545,6.0585666585\H,0.781207436,12.6918149579 ,3.5413467008\H,0.9342124549,7.9884250747,5.3223365451\H,-2.2055563894 ,8.970462814,4.1430418707\H,-2.741356254,7.0625327423,8.9753951209\H,- 1.042271614,6.728371532,10.5045923767\H,0.60504386,5.6887480351,12.002 6693182\H,3.2019760427,4.9525793914,8.6422572692\H,1.5308831186,5.9770 869114,7.1356587007\H,1.9692401676,8.675790669,2.382305188\H,0.4414210 336,10.8067413166,-1.0173977887\H,-1.5813187417,11.4742449088,0.343391 6035\H,-0.9342881292,11.0913477919,4.8347591164\H,-0.2288716231,10.124 8969209,6.1404622109\H,-0.4894629507,6.4825051493,3.6229914342\H,-2.26 40125026,6.5057329603,3.6404264393\H,-1.3809455097,7.4112582609,2.4018 868109\\Version=ES64L-G09RevD.01\HF=-1795.4422169\RMSD=6.068e-09\RMSF= 1.019e-06\ZeroPoint=0.3577684\Thermal=0.3843656\Dipole=-4.3010993,0.26 16532,-1.184875\DipoleDeriv=-0.3416008,0.0367998,0.2202132,0.2381816,0 .0310682,0.1258573,-0.1900917,0.2211221,-0.2555857,-0.9640458,0.269191 5,0.5022904,0.293747,-0.3064274,-0.0948932,0.4280825,-0.0847808,-0.646 1601,-1.0279664,0.2736521,0.6670311,0.3015902,-0.2632645,-0.1969085,0. 5486,-0.1399195,-0.6702747,-0.8575029,0.0984279,-0.0078521,0.0037076,- 0.988395,0.2452274,-0.0739134,0.1687596,-0.8852745,-0.5582468,-0.38707 21,0.0613281,-0.2981821,-0.3480243,-0.0765341,-0.0044948,-0.0854977,-0 .0729265,-0.0566212,0.173374,0.0037069,-0.075604,-0.4633266,0.1587271, 0.1826491,0.3300124,-0.3933214,-0.8060743,-0.2922513,-0.112812,-0.1381 151,-0.580327,0.0946119,-0.1180793,0.030046,-0.5013111,-1.0797241,0.11 49489,0.0592388,0.239864,-0.4916754,0.2712202,-0.1153298,0.201351,-0.6 366707,-0.6631437,0.1636826,-0.2618971,0.1604287,-0.5155906,0.1570115, -0.2566864,0.1570919,-0.6153748,0.3424981,-0.0362496,0.1662292,-0.0599 908,0.1797113,-0.2298677,0.2317591,-0.1481809,0.3490509,0.4986835,0.30 50502,0.0403059,0.4062424,0.5194685,-0.0435383,-0.1261896,-0.2096925,0 .1547878,0.5188812,0.286268,0.0045811,0.2576405,0.3212721,0.1423607,-0 .0007165,-0.0124156,0.0904309,0.5543206,-0.1004282,0.0224869,-0.017630 1,0.8233791,-0.2396664,0.1469427,-0.0709101,0.6097007,-0.000474,0.0611 096,0.0551928,-0.0782323,0.0673058,-0.1662707,-0.0129045,-0.0297352,-0 .0421855,0.0447965,-0.1098516,0.0304918,-0.0218843,0.0052631,0.1953444 ,0.0425682,0.0552417,-0.0152638,0.8801479,-0.0058533,-0.5424008,-0.166 5809,-0.0297502,0.0161567,-0.3632592,-0.1548394,0.6130163,0.1599753,-0 .1676624,0.1196096,-0.2529354,-0.1401576,-0.1211292,0.3411892,-0.10773 6,-0.1526073,-0.0611294,0.0197099,0.0432526,-0.080871,0.1747227,-0.109 1884,0.1877717,-0.1659525,0.2961255,0.6028892,-0.2683747,0.4820972,-0. 2654921,0.3780394,-0.2759921,0.4736344,-0.2762319,0.4993653,0.4788012, -0.2631276,0.3814866,-0.1836674,0.1974993,-0.1709269,0.3206003,-0.1897 663,0.3916302,-0.0405356,-0.0178921,-0.2162882,-0.0157099,-0.1539564,0 .1446312,-0.2487365,0.1701469,-0.4080838,0.1212667,-0.1355362,0.208505 1,-0.085885,-0.0227992,-0.1222501,-0.0373779,-0.0161353,0.1530437,-0.2 124469,0.1704103,-0.3051603,0.1637853,-0.0738271,0.1750568,-0.324791,0 .1857225,-0.1648576,0.166459,-0.1145711,-0.0421527,-0.1653331,-0.00481 46,-0.0247356,0.2129824,-0.1389581,0.1520302,-0.4576238,0.1860723,-0.2 040906,0.1663034,-0.2213327,0.056202,-0.1330012,0.0348898,0.0384144,-0 .0803321,-0.1031437,0.1906735,-0.0042348,-0.1163639,-0.1250147,-0.1358 437,-0.0043522,0.0918698,-0.1328517,0.0190439,-0.1323309,-0.1073826,-0 .1350059,0.0909178,0.2144704,-0.1336778,-0.1606433,1.1173316,-0.284135 2,-0.7407922,-0.3035533,0.2662591,0.2461228,-0.6404569,0.2115371,0.637 9476,-0.1241318,-0.0828136,0.187868,0.0237905,-0.110527,-0.150429,-0.1 087851,0.0190558,-0.0396316,-0.0410605,-0.0144904,-0.1209732,-0.111811 ,-0.0870338,0.010651,0.1509503,-0.1329577,0.005089,0.923101,-0.2877697 ,-0.5141051,-0.2943804,0.1901464,0.1485504,-0.4773756,0.1423655,0.4405 64,-0.0073423,-0.0196992,-0.0754668,-0.0136289,0.1135043,0.0175294,-0. 0723746,0.0231315,0.0789293,0.047225,0.0148748,-0.0571389,0.0033632,0. 1545724,0.0547892,-0.0592572,0.0401752,0.1011184,0.5009733,0.1478735,- 0.2014867,0.1445805,0.5126443,-0.2380204,-0.1353991,-0.1621224,0.59296 ,-0.0273259,0.0624881,-0.0177795,0.0731245,0.0187408,-0.0327047,0.0133 986,-0.0391351,0.057148,0.1629074,0.0131921,-0.0111971,-0.0023933,0.18 37797,0.0575815,0.0171382,0.0638685,0.0206634,-0.0370859,0.0738456,0.0 591389,0.0813926,0.0951133,-0.0195356,0.041473,-0.0195959,0.1027559,0. 1014844,0.0165171,0.0149571,0.0172895,0.1265252,0.0193591,0.0152537,0. 0243614,-0.0633579,-0.0210387,0.0711886,0.0365357,0.0732681,0.1029128, -0.0053293,0.0405885,-0.0110284,0.0821736,0.1319533,-0.0118436,0.04491 57,-0.01093,0.1495371,-0.0102084,0.0269842,0.0074248,-0.0329539,0.0816 006,0.0505405,-0.0221252,0.0519556,0.1225202,0.000076,-0.0247208,-0.00 08426,0.1919696,0.1146007,0.0123461,0.0359136,0.0127248,0.1338136,0.04 58159,0.0328064,0.0462919,-0.0228298,0.0349696,0.080737,-0.0291034,0.0 763077,0.0987582,0.0413396,-0.0185365,0.0355382,0.088426,-0.0331133,-0 .0235401,0.0018276,0.0219286,-0.0417109,0.0394988,-0.0483467,0.0368066 ,0.153091,0.0457326,-0.0290064,-0.0482977,-0.0376696,0.083879,-0.06525 19,0.0563546,0.0596745,-0.1245907,-0.0249648,0.1251867,-0.011679,0.066 0869,0.0231218,-0.0161811,-0.0468703,0.0188751,0.0552368,-0.0741734,-0 .1179023,0.0295854,-0.11408,-0.0521639,0.016051,0.0465722,-0.0029741,0 .0802878,0.0999575,0.0266834,0.0056668,0.028874,0.0729162,-0.0361134,0 .0007685,0.0539479,-0.2239216\Polar=403.3898055,-72.9382853,254.697333 6,45.4451983,-96.7693976,429.256524\PG=C01 [X(C22H17F2N5O1S1)]\NImag=0 \\0.27916766,-0.07113435,0.08613430,0.01651575,-0.07307035,0.23169121, 0.00013745,0.00007345,-0.00020513,0.26324607,-0.00005085,-0.00002255,0 .00007133,-0.08822670,0.06530752,-0.00005819,-0.00006703,0.00011992,-0 .13476262,0.03038050,0.15457055,-0.00010409,-0.00002337,0.00011876,-0. 00575424,0.00141790,0.00372089,0.27711843,0.00003411,0.00000192,-0.000 03626,0.00148912,-0.00116714,-0.00157632,-0.09141232,0.06195402,0.0000 9476,0.00002086,-0.00010795,0.00359636,-0.00148936,-0.00242506,-0.1502 9464,0.03720776,0.15747744,-0.00017075,0.00011083,0.00017007,0.0004195 7,0.00017426,-0.00057166,0.00033309,-0.00007034,-0.00027710,0.29362772 ,-0.00072014,-0.00010631,0.00001785,0.00049534,0.00014972,-0.00000006, -0.00086821,0.00030230,0.00063377,-0.08014476,0.24813779,0.00136542,-0 .00040935,-0.00059031,-0.00094926,0.00031430,0.00110371,0.00142110,-0. 00048989,-0.00086222,-0.05826145,-0.21891806,0.47464028,-0.00004709,-0 .00001396,0.00000995,0.00018581,-0.00000844,-0.00061682,0.00007786,-0. 00000209,-0.00007828,0.00003995,0.00168293,-0.00027650,0.65297856,-0.0 0006457,-0.00001392,0.00002703,-0.00007252,0.00021880,0.00081133,0.000 26463,-0.00004799,-0.00023281,-0.00089197,0.00390786,0.00177944,0.2230 1364,0.52013611,-0.00013214,-0.00002795,0.00020006,-0.00000660,0.00001 358,-0.00057315,-0.00000259,0.00000588,-0.00002027,-0.00105942,0.00012 157,-0.00018990,0.08764350,-0.21832902,0.39919365,0.00005854,0.0000256 6,-0.00000783,0.00015218,-0.00011388,-0.00025889,-0.00009764,0.0000125 5,0.00009750,0.00002961,0.00060097,-0.00043871,-0.16567707,0.03549840, -0.09132045,0.44565929,-0.00007281,0.00001451,0.00003002,-0.00010584,0 .00002147,-0.00028434,0.00011595,-0.00002399,-0.00009809,-0.00192158,- 0.00261885,-0.00233885,-0.00283168,-0.10003737,0.02875621,0.15036555,0 .40057929,0.00002322,-0.00000390,-0.00002117,0.00006049,0.00004944,0.0 0039025,-0.00011824,0.00001871,0.00010629,-0.00072793,-0.00007718,-0.0 0089185,-0.05303996,0.04987589,-0.14505972,0.05266303,-0.19265676,0.31 379257,-0.00009494,-0.00001310,0.00004495,-0.00012749,-0.00004221,-0.0 0043475,0.00039235,-0.00010021,-0.00029444,0.00094766,-0.00109716,0.00 017795,-0.06081767,-0.08603417,0.03603417,0.01736484,0.01125022,-0.019 62592,0.50958157,-0.00003402,0.00000655,-0.00000500,-0.00014923,0.0000 2045,-0.00010857,0.00012122,-0.00003160,-0.00011235,-0.00027083,-0.000 66318,-0.00032626,-0.02777155,-0.03211277,0.03357120,-0.05160338,-0.04 281971,0.04267535,0.13059844,0.35366816,-0.00001847,-0.00002304,-0.000 00634,0.00002008,0.00002674,-0.00000571,0.00010560,-0.00004308,-0.0000 8724,0.00124552,0.00038236,0.00093257,-0.02061538,0.00188779,0.0096848 2,0.03963409,0.07710938,-0.01821541,0.10657033,-0.16092409,0.31321543, -0.07979613,0.01768348,0.02667622,0.00016648,-0.00002739,0.00000947,-0 .00011972,0.00002711,0.00010586,-0.00066402,-0.00552475,0.00926455,0.0 0004450,-0.00000146,0.00033140,0.00009861,-0.00019173,0.00010907,-0.00 020814,-0.00018477,0.00001239,0.49387671,0.03908724,0.00986335,0.00213 601,-0.00001368,-0.00016829,0.00018417,-0.00018900,0.00006292,0.000150 09,-0.00459758,-0.00094447,0.00680210,-0.00013633,-0.00005707,0.000093 70,0.00010595,-0.00019150,0.00011181,-0.00025022,-0.00015599,-0.000029 53,-0.13041364,0.19310186,-0.03551747,0.01811618,-0.00391737,0.0002115 9,0.00045674,-0.00042989,0.00023696,-0.00007959,-0.00018464,0.00685297 ,0.00833359,-0.00962988,0.00014204,0.00000656,0.00063172,-0.00010231,0 .00010591,-0.00004235,0.00011963,-0.00004586,0.00001619,0.06465272,-0. 16853627,0.50973471,-0.00004036,0.00032287,-0.00060212,0.00000489,0.00 001656,-0.00001998,0.00003072,-0.00000839,-0.00002436,0.00008332,0.000 08014,-0.00009802,0.00002630,0.00002895,-0.00000323,-0.00001155,0.0000 1637,-0.00001769,0.00003802,0.00001867,0.00000426,-0.00010855,0.000178 44,0.00010039,0.56860058,0.00000699,-0.00017913,0.00037109,-0.00000171 ,-0.00001021,0.00001256,-0.00001895,0.00000547,0.00001572,-0.00004711, -0.00004553,0.00006310,-0.00001474,-0.00001651,0.00000255,0.00000729,- 0.00001080,0.00001267,-0.00001882,-0.00001234,0.00000111,0.00005024,-0 .00011632,-0.00009012,-0.33952729,0.23111013,-0.00000403,0.00028384,-0 .00054662,0.00000090,0.00001623,-0.00001641,0.00002495,-0.00000641,-0. 00002102,0.00006809,0.00007249,-0.00008647,0.00002251,0.00002598,-0.00 000276,-0.00001165,0.00001654,-0.00001541,0.00003096,0.00001806,0.0000 0254,-0.00007454,0.00012913,0.00012528,0.50136440,-0.30993835,0.474166 33,-0.00001451,-0.00001141,-0.00000365,0.00000722,0.00002077,-0.000142 82,0.00008931,-0.00001931,-0.00006745,0.00153168,0.00000769,0.00069345 ,-0.10905545,-0.02658468,-0.04256803,-0.22821087,-0.12754732,0.0341344 4,-0.11492150,0.02174712,-0.04091233,0.00000121,-0.00001006,0.00004085 ,-0.00000232,-0.00000104,-0.00000017,0.80532201,-0.00003762,-0.0000168 4,0.00001390,-0.00005423,-0.00003461,-0.00017152,0.00007688,-0.0000188 1,-0.00007154,0.00119363,-0.00024082,0.00040109,-0.05878957,-0.0143687 3,-0.00519115,-0.14935986,-0.22770608,0.05585647,0.02629138,-0.1638829 6,0.09327927,-0.00004770,-0.00008437,0.00005928,0.00000958,-0.00000257 ,0.00000663,0.15526670,0.43162183,0.00003486,0.00001495,-0.00000910,0. 00008846,-0.00003275,-0.00006264,-0.00007801,0.00002151,0.00007176,-0. 00076874,-0.00010443,-0.00041774,-0.01449268,0.00964525,-0.00606278,0. 05586996,0.06881889,-0.11181646,-0.04538010,0.09092261,-0.19008720,0.0 0003530,0.00006070,-0.00002467,-0.00001125,0.00000231,-0.00000734,0.22 210838,-0.17247816,0.44361719,0.00006685,0.00002031,-0.00005878,0.0000 6296,0.00010136,0.00031499,-0.00037921,0.00009923,0.00024446,-0.000306 89,0.00022913,-0.00039986,-0.10831994,-0.04061547,0.01124764,-0.028035 15,-0.01355030,-0.01239085,-0.33923702,-0.08720425,-0.06533150,-0.0000 0793,0.00006485,-0.00019410,-0.00001412,0.00000776,-0.00001203,-0.0561 0212,0.05244976,-0.08717987,0.70451145,0.00011418,0.00002498,-0.000032 15,0.00058649,0.00002710,0.00027010,-0.00041074,0.00009499,0.00035564, -0.00057408,0.00131257,-0.00049246,-0.04305431,-0.22035060,0.11849692, 0.02593333,-0.03207214,0.06255437,-0.09334548,-0.12367063,-0.00974188, 0.00026422,0.00035223,-0.00012618,-0.00003598,0.00001975,-0.00003142,0 .00234374,0.02129769,-0.00697806,0.04759670,0.45447778,-0.00004631,0.0 0000096,0.00002519,-0.00020185,0.00018016,-0.00019200,0.00012673,-0.00 000402,-0.00012312,0.00021188,-0.00049214,0.00004302,0.01414613,0.1218 7194,-0.16708025,-0.04967927,0.03866298,-0.04730025,-0.05949507,-0.006 23929,-0.10489275,-0.00016644,-0.00016551,0.00006285,0.00002223,-0.000 01232,0.00001884,-0.03994682,0.02066320,-0.03037910,0.26802567,-0.2625 6704,0.53598775,0.00000709,-0.00016127,-0.00029534,-0.00038091,0.00077 414,0.00123145,-0.00038799,0.00010141,0.00033196,-0.01726547,0.0374168 9,0.01391069,-0.17438572,-0.05887565,-0.01222419,-0.03154256,-0.011677 98,0.00077693,0.00957716,0.00223894,0.00043496,0.00049018,0.00084822,- 0.00057618,-0.00002704,0.00001388,-0.00002226,-0.00181056,0.00400334,- 0.00577410,-0.00764438,-0.00988384,0.00987039,0.55185328,0.00018526,0. 00015448,-0.00021721,0.00098727,-0.00036997,-0.00271203,-0.00070780,0. 00013795,0.00071764,0.01900665,-0.02905525,-0.00904645,-0.06139846,-0. 12032640,0.02429628,0.00700335,0.00616422,-0.01076087,-0.00118651,0.00 061853,0.00417027,-0.00081810,-0.00055875,0.00006541,-0.00003185,0.000 01776,-0.00002772,0.00261596,0.00127245,0.00532420,-0.01838041,-0.0109 0040,-0.00426060,-0.05741525,0.48476781,0.00016992,0.00022420,-0.00019 184,-0.00204173,-0.00061749,-0.00175931,0.00033474,0.00001261,-0.00036 766,-0.00178621,0.00625573,0.00786400,-0.00090732,0.02987387,-0.086824 77,-0.01370217,-0.01763777,0.00223907,-0.00043888,0.00835760,0.0003030 6,-0.00040392,-0.00095860,-0.00056125,0.00000758,-0.00000545,0.0000062 1,-0.00692174,0.00115297,-0.00207008,0.02072371,0.00080880,0.00283808, 0.02741874,-0.09818394,0.57757515,0.00142618,-0.00065535,-0.00140214,- 0.00021995,-0.00267508,0.00095286,-0.00074022,-0.00025568,0.00174044,- 0.17075210,0.07159182,-0.02183978,-0.00569425,-0.02980589,-0.01742545, 0.00270115,-0.00075271,0.00003979,-0.00404920,0.00043201,-0.00156950,- 0.00515139,0.00019600,0.00161898,-0.00006765,0.00004026,-0.00005889,-0 .00265884,-0.00260553,0.00227183,0.00180462,0.00175460,-0.00285633,-0. 06942016,0.00380660,0.00453649,0.45068084,0.00037889,-0.00044470,-0.00 070617,-0.00351951,-0.00165895,-0.00144749,0.00123688,-0.00013554,-0.0 0158954,0.05412261,-0.11020244,0.02929605,-0.01474627,-0.02322041,-0.0 0804389,0.00137983,-0.00020775,-0.00049180,0.00114545,0.00113080,0.001 03392,0.00108054,0.00249786,-0.00432595,-0.00007438,0.00004377,-0.0000 6775,0.00098899,0.00048349,-0.00044344,-0.00000479,-0.00142787,-0.0015 7681,-0.00162408,-0.09965261,-0.03253151,-0.03224738,0.44023271,-0.000 17984,0.00181035,-0.00273383,0.00376925,-0.00286606,-0.00210239,-0.002 03966,0.00061559,0.00150058,0.00565942,0.01505927,-0.09402874,-0.00784 090,-0.00155875,0.00379545,-0.00042065,0.00015544,-0.00069872,0.002356 54,0.00022848,-0.00034705,-0.00045288,-0.00196626,0.00316309,-0.000007 96,0.00000399,-0.00000724,0.00051514,0.00103327,-0.00028043,0.00038800 ,-0.00028236,0.00066838,0.00006926,-0.02366444,-0.10894660,-0.00013521 ,-0.03030928,0.49141870,-0.00203382,-0.00634192,0.01974937,-0.00173259 ,-0.00167254,0.00261598,0.00026907,-0.00001926,-0.00027529,-0.04638984 ,-0.00260604,-0.00304166,0.00129847,0.00244428,0.00105129,-0.00056279, 0.00011392,-0.00026378,0.00082854,0.00016557,0.00024229,0.00517959,0.0 0655933,-0.02948493,0.00000005,-0.00000378,0.,0.00032731,0.00043497,-0 .00037627,-0.00038927,-0.00062698,0.00048585,-0.00101251,-0.00889568,- 0.00266294,-0.09305631,-0.01677643,0.00118968,0.51766074,0.00096404,-0 .00004570,-0.00135768,0.00048623,-0.00094602,0.00071082,0.00016139,0.0 0001492,-0.00010688,0.02330816,0.00833280,-0.00111503,-0.00029149,-0.0 0429515,-0.00263138,0.00066617,-0.00044256,0.00016715,-0.00109623,-0.0 0005073,-0.00021887,-0.00140046,-0.01040151,0.01547741,-0.00007513,0.0 0004134,-0.00006863,-0.00044478,-0.00054772,0.00041730,0.00044673,0.00 073035,-0.00089922,-0.02211150,-0.01641979,0.00144825,-0.02419869,-0.0 9262490,0.00477566,-0.10060133,0.48130455,0.00360348,0.00112979,-0.008 67665,-0.00024448,0.00264623,-0.00019141,0.00048545,-0.00010413,-0.000 59842,-0.00933780,-0.00245197,0.00303936,-0.00070508,-0.00418403,-0.00 241769,0.00074311,-0.00020610,0.00035519,-0.00127633,-0.00008245,-0.00 020877,-0.00850009,0.00859252,-0.01923726,0.00005236,-0.00003404,0.000 04697,-0.00050743,-0.00071162,0.00047187,0.00047652,0.00076609,-0.0009 7638,-0.01356054,-0.01003738,0.00378996,0.00377937,0.00558736,-0.07570 224,0.03333658,-0.03362469,0.46475453,-0.00037316,0.00009428,0.0009356 2,0.00055096,0.00011255,-0.00062276,-0.00015585,0.00003108,0.00014606, 0.00170886,-0.00008958,-0.00035873,-0.00048178,-0.00226598,-0.00094404 ,0.00051158,-0.00017139,0.00021150,-0.00078081,-0.00010951,-0.00016470 ,0.00006144,0.00095782,-0.00063732,0.00002365,-0.00001352,0.00002223,- 0.00025965,-0.00040121,0.00030146,0.00035815,0.00057962,-0.00059768,-0 .00438848,-0.00079242,0.00202378,-0.00154619,-0.02579465,-0.01661157,- 0.07665528,0.00418377,0.00091128,0.58639102,-0.00174148,0.00004542,0.0 0105435,0.00010000,0.00018580,0.00017976,-0.00002523,0.00000498,0.0000 0859,0.00197583,-0.00131406,-0.00030567,-0.00015697,-0.00060276,-0.000 59098,0.00019229,-0.00013119,0.00007824,-0.00024021,-0.00001968,-0.000 06714,0.00209753,-0.00070221,0.00206022,0.00009259,-0.00005866,0.00008 359,-0.00012108,-0.00013164,0.00008443,0.00016547,0.00021404,-0.000239 24,-0.00216163,-0.00003802,0.00129441,-0.00763491,-0.02018456,-0.01026 162,0.00321379,-0.13507735,-0.03951988,-0.00086802,0.49679461,-0.00016 183,-0.00081701,-0.00052324,0.00028649,0.00029169,-0.00043629,0.000013 49,-0.00000996,-0.00002518,0.00121002,-0.00061664,0.00084076,0.0005093 3,0.00101790,0.00065396,-0.00023162,0.00015975,-0.00017332,0.00049428, 0.00009524,0.00009439,0.00114851,-0.00250840,0.00200514,-0.00005063,0. 00003036,-0.00004610,0.00016924,0.00023489,-0.00015773,-0.00021728,-0. 00039120,0.00033085,0.00156392,0.00048155,-0.00062744,-0.00511501,0.00 058872,0.00417944,0.00069662,-0.04753655,-0.10537621,-0.00200298,-0.06 702674,0.53904782,-0.08991293,-0.00447122,0.05171826,0.00075476,0.0007 7013,-0.00134545,0.00015783,-0.00006003,-0.00009368,0.00362941,0.00302 433,-0.00419398,0.00020286,0.00056903,-0.00006960,-0.00023420,0.000287 50,-0.00024308,0.00055258,0.00029297,0.00003294,-0.28009994,0.10763233 ,-0.12937713,-0.00049285,0.00033161,-0.00046016,0.00005872,0.00019208, -0.00014937,-0.00010294,-0.00056565,0.00039519,-0.00073405,-0.00037391 ,0.00079783,-0.00308875,-0.01177482,0.02913480,-0.08393611,0.00231381, 0.01450204,0.00035558,0.00142841,-0.00067102,0.47640993,0.00036949,-0. 03871799,-0.00431011,-0.00017149,-0.00037405,0.00027755,-0.00014344,0. 00004250,0.00014937,0.00199032,-0.00175794,0.00141995,0.00032761,0.000 16086,0.00060293,-0.00002126,0.00006449,-0.00006146,0.00006496,-0.0000 4489,0.00000833,0.10874929,-0.11994972,0.08118381,0.00015173,-0.000090 25,0.00015463,0.00003530,0.00004237,-0.00003386,-0.00010464,-0.0000767 2,0.00002871,-0.00183049,-0.00269483,0.00105445,-0.00608990,-0.0077002 1,0.01702127,0.00334866,-0.07358428,0.03769955,0.00050877,0.01004993,- 0.02167204,-0.11445523,0.24905491,0.03371458,0.00156095,-0.06860900,-0 .00018182,-0.00086547,0.00069562,-0.00051108,0.00015329,0.00042975,-0. 00479192,0.00316119,-0.00450776,-0.00053904,-0.00142800,-0.00058241,0. 00033833,-0.00016798,0.00024752,-0.00067430,-0.00009435,-0.00013254,-0 .13116241,0.08421379,-0.19430795,-0.00005252,0.00004858,-0.00008074,-0 .00022467,-0.00032343,0.00020370,0.00033291,0.00056296,-0.00048756,-0. 00091477,0.00077351,0.00177615,0.01817298,0.00809456,-0.00856019,0.012 27564,0.04049981,-0.17827560,0.00041318,-0.00633525,-0.03331426,0.0833 2502,-0.18074961,0.60113041,-0.06966681,0.03186195,-0.06013780,0.00000 765,-0.00002931,0.00000288,-0.00002661,0.00000906,0.00002078,-0.000044 47,-0.00086462,0.00120716,0.00001952,0.00005567,-0.00010674,-0.0000146 1,-0.00001503,0.00000315,0.00001150,0.00001213,0.00002001,-0.02627449, -0.01723738,0.07260901,0.00061618,-0.00037508,0.00054464,0.00001418,0. 00001113,-0.00001538,0.00001292,-0.00001344,0.00000222,0.00028228,-0.0 0010435,0.00008204,-0.00106271,0.00105724,0.00043475,-0.00480499,-0.00 109958,0.00168368,-0.00000174,0.00062612,-0.00089262,-0.01432759,0.007 16602,0.00277671,0.62873404,0.02376080,-0.05680950,0.05177680,0.000006 67,-0.00006212,0.00004491,-0.00005633,0.00001511,0.00004966,-0.0002020 8,-0.00032743,0.00011823,-0.00005485,-0.00008869,-0.00003009,0.0000316 0,-0.00001965,0.00003615,-0.00006560,-0.00002145,-0.00001131,0.0021719 1,0.01188790,-0.00326436,-0.00026798,0.00012736,-0.00023642,-0.0000171 5,-0.00002613,0.00001910,0.00003247,0.00005714,-0.00004426,0.00000569, 0.00014062,0.00007807,0.00048727,-0.00011202,0.00018955,0.00100682,0.0 0221097,-0.00003964,-0.00043618,-0.00090928,0.00094188,-0.00380666,0.0 0303004,0.01771176,-0.06844104,0.15449875,-0.03764743,0.04578457,-0.12 992833,-0.00013833,0.00022660,-0.00006522,0.00023180,-0.00006238,-0.00 019999,0.00127601,0.00110104,-0.00117618,0.00015285,0.00034017,-0.0000 3953,-0.00016521,0.00012044,-0.00011636,0.00030909,0.00012940,0.000068 61,0.02179244,0.01073429,-0.03487191,-0.00001789,0.00003728,-0.0000239 1,0.00007493,0.00013181,-0.00009805,-0.00010304,-0.00032763,0.00020404 ,-0.00004177,-0.00031838,-0.00006102,-0.00110946,-0.00082219,-0.000852 52,0.00301781,-0.00177830,0.00100813,0.00006464,0.00204408,-0.00121478 ,0.02901909,0.01158901,-0.04108314,-0.19568413,-0.13114091,0.57389960, -0.04545520,0.02961823,-0.04117772,0.00014614,-0.00003724,-0.00007163, -0.00012232,0.00002929,0.00010611,-0.00139132,-0.00203937,0.00261483,- 0.00007658,-0.00014647,0.00002363,0.00009615,-0.00005678,0.00006356,-0 .00016959,-0.00006142,-0.00003991,-0.10884907,-0.00653924,0.05341005,- 0.00089924,0.00067883,-0.00084596,-0.00003933,-0.00007626,0.00005738,0 .00006362,0.00017231,-0.00010972,0.00004963,0.00025866,0.00009584,-0.0 0077669,0.00042888,0.00018674,-0.00299249,0.00517257,-0.00228842,-0.00 020896,-0.00095525,0.00152916,0.00507300,0.00278097,-0.01249422,-0.356 58960,0.05220853,0.06754360,0.68733464,0.01062594,-0.00176061,0.017617 72,-0.00000022,0.00002636,-0.00003165,0.00004106,-0.00001390,-0.000035 51,0.00052065,0.00101278,-0.00098841,-0.00000383,0.00000365,-0.0000975 7,-0.00000985,0.00003965,-0.00003217,0.00005022,0.00004814,-0.00000852 ,-0.00549492,-0.08081516,0.03658407,0.00030067,0.00005068,0.00021792,- 0.00001006,0.00000595,-0.00000572,0.00000743,-0.00006219,0.00004267,-0 .00008920,0.00004110,0.00013720,0.00037520,-0.00033979,-0.00008268,0.0 0280186,0.00506799,0.00042128,-0.00000193,-0.00011727,0.00111767,0.019 49344,-0.01044883,0.03133628,0.06225032,-0.07517452,-0.00312811,-0.148 66201,0.24863208,0.01159128,0.00327806,-0.01024659,0.00007582,0.000075 14,-0.00006880,-0.00000386,0.00000286,0.00000101,-0.00007744,-0.002518 57,0.00398326,0.00002755,0.00007620,0.00000577,0.00000569,-0.00007379, 0.00001881,-0.00004414,-0.00005713,0.00002469,0.04743733,0.03777229,-0 .21414620,-0.00008289,0.00012476,-0.00010797,0.00003646,0.00000668,-0. 00000010,-0.00000055,0.00007765,-0.00003288,0.00048926,-0.00033148,-0. 00042693,-0.00222365,0.00155390,-0.00176245,-0.00172542,0.00028936,0.0 0427825,0.00049295,0.00040401,-0.00082577,-0.05321006,0.04262237,-0.06 827731,0.04629192,0.00277334,-0.10304786,-0.00375602,-0.13380614,0.553 10011,0.00006496,-0.00052395,0.00094274,-0.00000485,-0.00002364,0.0000 2673,-0.00004082,0.00001107,0.00003295,-0.00011346,-0.00011043,0.00013 434,-0.00003501,-0.00004009,0.00000491,0.00001672,-0.00002284,0.000023 77,-0.00005047,-0.00002580,-0.00000543,0.00012503,-0.00021534,-0.00031 372,-0.56863741,0.32788173,-0.48381865,0.00000133,-0.00001277,0.000014 13,0.00001881,0.00004899,-0.00003015,0.00003567,0.00004334,-0.00001020 ,0.00009391,0.00010311,0.00000987,0.00000274,0.00012309,-0.00007015,-0 .00003463,-0.00013053,0.00007443,0.00078592,-0.00024026,0.00005594,-0. 00116819,0.00050664,0.00000742,0.00167128,-0.00098058,0.00025856,0.765 29761,0.00005906,0.00024236,-0.00056646,0.00000202,0.00001498,-0.00001 700,0.00002638,-0.00000738,-0.00002167,0.00007204,0.00006383,-0.000086 63,0.00002172,0.00002507,-0.00000365,-0.00001082,0.00001501,-0.0000168 0,0.00002940,0.00001722,0.00000086,0.00002815,0.00014219,0.00033601,0. 32786441,-0.24261743,0.29919386,0.00000059,0.00000576,-0.00000592,-0.0 0001154,-0.00002975,0.00001835,-0.00002063,-0.00002782,0.00000723,-0.0 0006418,-0.00006064,-0.00001057,0.00001340,-0.00005515,0.00005538,0.00 001956,0.00008640,-0.00004469,-0.00063790,0.00013875,-0.00011625,0.000 68043,-0.00016060,-0.00014227,-0.00164836,-0.00056671,-0.00050106,-0.4 1406975,0.34528303,-0.00011118,-0.00043259,0.00084602,-0.00000461,-0.0 0002132,0.00002428,-0.00003598,0.00000980,0.00002921,-0.00010951,-0.00 008290,0.00010842,-0.00003094,-0.00003651,0.00000538,0.00001511,-0.000 01981,0.00002162,-0.00004411,-0.00002301,-0.00000465,-0.00002067,-0.00 005460,-0.00039470,-0.48381474,0.29918702,-0.47757631,-0.00000006,-0.0 0001111,0.00001170,0.00001662,0.00004335,-0.00002672,0.00002905,0.0000 4003,-0.00000941,0.00010315,0.00008017,0.00001728,-0.00000347,0.000117 09,-0.00006524,-0.00003104,-0.00012331,0.00007151,0.00080114,-0.000297 96,0.00019764,-0.00099258,0.00044357,0.00003817,0.00157249,-0.00058467 ,0.00045564,0.59008347,-0.37022976,0.65879229,-0.00339722,0.00095418,0 .00405859,-0.00001587,-0.00009282,0.00008647,-0.00011076,0.00003180,0. 00008852,-0.00047258,-0.00020532,0.00027145,-0.00007907,-0.00014361,0. 00003114,0.00005840,-0.00004162,0.00005538,-0.00014919,-0.00005384,-0. 00003596,0.01063728,-0.00282559,-0.00354866,0.00168802,-0.00087245,0.0 0096011,-0.00002552,-0.00006471,0.00005184,0.00004929,0.00014691,-0.00 009556,0.00006201,0.00014712,-0.00000909,0.00057783,0.00025405,0.00003 989,0.00083494,0.00040055,0.00008687,-0.00007167,-0.00061246,0.0003407 7,0.00327646,-0.00229649,0.00519453,-0.02864159,0.01696408,-0.01984992 ,-0.15700601,0.04959210,-0.05449871,-0.00371774,0.00144696,-0.00073316 ,0.56985557,0.00194912,0.00575909,-0.00032552,0.00000823,0.00002990,-0 .00003399,0.00004701,-0.00001340,-0.00003775,0.00015363,0.00008256,-0. 00007054,0.00003803,0.00005227,-0.00000982,-0.00002098,0.00001583,-0.0 0002255,0.00005885,0.00002230,0.00001275,0.00470656,-0.00629111,0.0124 1954,-0.00070559,0.00066184,-0.00054094,0.00000909,0.00002391,-0.00001 912,-0.00002137,-0.00005777,0.00003786,-0.00004245,-0.00007748,0.00000 223,-0.00026738,0.00000571,-0.00021478,0.00036652,0.00069107,0.0002363 7,0.00012112,0.00008076,0.00008006,-0.00263338,0.00324753,0.00014727,0 .01162616,-0.00074630,0.00395600,0.04607754,-0.08961954,0.04044902,0.0 0113452,-0.00183625,0.00055689,-0.18242447,0.25394850,0.00186570,-0.00 001501,0.00497420,0.00000249,-0.00001920,0.00001748,-0.00005715,0.0000 1609,0.00004523,-0.00029568,-0.00006789,0.00015294,-0.00004733,-0.0000 6999,0.00002985,0.00002918,-0.00002177,0.00002914,-0.00007915,-0.00002 990,-0.00001968,-0.02445126,0.01732408,-0.03436282,0.00083549,-0.00059 471,0.00148690,-0.00001204,-0.00003362,0.00002792,0.00002580,0.0000770 5,-0.00004898,0.00003398,0.00009192,-0.00002495,0.00023858,0.00002911, 0.00019066,-0.00121471,0.00130613,-0.00021962,-0.00006450,-0.00031638, 0.00035347,0.00775040,-0.00069759,-0.00284611,-0.00696078,0.00135788,0 .00931725,-0.04294145,0.03702004,-0.14380688,-0.00054116,0.00070169,-0 .00380111,-0.04370561,-0.06156982,0.65700883,0.00019165,0.00050913,-0. 00057781,0.00000395,0.00003888,-0.00003422,0.00004300,-0.00001201,-0.0 0003495,0.00019903,0.00013540,-0.00017230,0.00003125,0.00005476,-0.000 00803,-0.00002426,0.00002018,-0.00002144,0.00005609,0.00002283,0.00001 173,-0.00356263,0.00233776,-0.00192735,-0.00077408,0.00001276,-0.00178 727,0.00000990,0.00002261,-0.00001756,-0.00001961,-0.00005635,0.000035 82,-0.00003303,-0.00005371,0.00000279,-0.00017567,-0.00014729,0.000023 03,-0.00038775,-0.00005088,0.00004986,0.00004255,0.00019818,-0.0001082 3,-0.00022437,0.00100025,-0.00147185,-0.00003051,0.00029820,-0.0018908 5,0.00839201,0.00144965,-0.02377395,-0.00133173,0.00345113,0.00531332, -0.12270383,0.01676139,0.06809445,0.63114608,-0.00029942,-0.00051546,0 .00054589,-0.00000361,-0.00002439,0.00002394,-0.00002892,0.00000822,0. 00002379,-0.00011988,-0.00007463,0.00010572,-0.00002229,-0.00003373,0. 00000623,0.00001389,-0.00001379,0.00001729,-0.00003551,-0.00001700,-0. 00000482,0.00239773,0.00088100,0.00139397,0.00019840,-0.00152270,0.001 00850,-0.00000513,-0.00001184,0.00000951,0.00001237,0.00003586,-0.0000 2335,0.00001969,0.00003873,-0.00000057,0.00012195,0.00006331,0.0000338 6,0.00014964,-0.00018402,-0.00008796,-0.00003454,-0.00009889,0.0000058 0,0.00071037,-0.00057005,0.00099988,-0.00153837,0.00081375,0.00085900, 0.00062688,0.00093600,0.01653647,0.00285266,0.00643069,-0.00236743,0.0 2460307,-0.07654263,0.00077860,-0.24082592,0.25768355,0.00210218,0.000 01655,-0.00094562,0.00000187,0.00003706,-0.00003234,0.00004868,-0.0000 1337,-0.00003990,0.00018409,0.00005871,-0.00006458,0.00003710,0.000063 57,-0.00001328,-0.00002837,0.00001998,-0.00002252,0.00006426,0.0000243 9,0.00001560,-0.00049626,-0.00115911,0.00433026,-0.00231872,0.00112710 ,-0.00161303,0.00001184,0.00002635,-0.00002102,-0.00002252,-0.00006398 ,0.00004066,-0.00002013,-0.00006918,-0.00000477,-0.00026682,-0.0000665 6,-0.00010446,0.00001052,-0.00023029,0.00014491,0.00005801,0.00024690, -0.00016721,-0.00243691,0.00171825,-0.00178196,0.00414462,-0.00177857, -0.00091287,-0.01153061,0.00961244,-0.02780042,0.00807338,-0.00339205, 0.00513055,0.01829193,0.02663012,-0.29884631,-0.03898936,-0.05728484,0 .66095210,-0.00088176,-0.00026527,0.00046232,-0.00000071,-0.00001969,0 .00001765,-0.00002574,0.00000699,0.00002127,-0.00008617,-0.00003658,0. 00003984,-0.00002173,-0.00003296,0.00000663,0.00001419,-0.00001273,0.0 0001405,-0.00003343,-0.00001510,-0.00000635,-0.00026539,0.00053480,-0. 00148480,0.00718095,-0.00356114,0.00598798,-0.00000436,-0.00001150,0.0 0001010,0.00001194,0.00003364,-0.00002095,0.00000955,0.00003650,-0.000 00171,0.00013350,0.00003629,0.00002872,0.00006156,0.00015223,-0.000008 35,-0.00003828,-0.00014164,0.00009430,0.00143464,-0.00108283,0.0005909 7,-0.00152949,0.00052626,0.00126163,0.00572634,0.00025126,0.00584352,- 0.03567962,0.01877091,-0.01078123,0.03994055,-0.00786229,-0.05769785,- 0.21883751,0.08624858,-0.06084096,0.56588054,0.00036523,0.00026863,-0. 00018007,0.00000109,0.00000849,-0.00000817,0.00001096,-0.00000295,-0.0 0000888,0.00004016,0.00002452,-0.00003038,0.00001025,0.00001548,-0.000 00364,-0.00000669,0.00000598,-0.00000580,0.00001606,0.00000700,0.00000 366,0.00008659,0.00055180,0.00051973,-0.00260175,0.00316331,-0.0019279 4,0.00000191,0.00000593,-0.00000540,-0.00000541,-0.00001604,0.00000988 ,-0.00000466,-0.00001535,0.00000199,-0.00005203,-0.00002650,0.00001313 ,-0.00008622,-0.00021827,-0.00004554,0.00001464,0.00007421,-0.00006938 ,-0.00044073,0.00025744,-0.00036278,0.00061887,-0.00056230,-0.00022249 ,0.00022814,0.00550425,-0.00114479,0.02060784,-0.01025478,0.00350149,- 0.01520377,0.00701259,0.03428451,0.09556485,-0.11248950,0.05224892,-0. 20480853,0.24210131,-0.00069034,-0.00016335,0.00050436,-0.00000161,-0. 00000128,0.00000322,-0.00000688,0.00000205,0.00000524,-0.00002904,0.00 003468,-0.00003026,-0.00000634,-0.00000830,0.00000470,0.00000236,-0.00 000037,0.00000527,-0.00000860,-0.00000348,-0.00000205,-0.00178775,0.00 103297,-0.00213108,-0.00043417,0.00119408,-0.00471770,-0.00000183,-0.0 0000333,0.00000248,0.00000317,0.00000822,-0.00000559,-0.00000106,0.000 01336,-0.00000261,0.00006560,-0.00002952,0.00004994,-0.00016742,0.0001 3620,-0.00004313,-0.00001508,-0.00003401,0.00004664,0.00131527,-0.0003 3396,0.00002901,-0.00018396,0.00029030,0.00051164,0.00631449,-0.001165 24,-0.00230213,-0.02277413,0.00904692,0.01172238,-0.01605863,0.0144397 2,-0.04003505,-0.11974499,0.08054835,-0.21343984,-0.03040570,-0.076421 03,0.74364040,0.00060738,0.00060680,-0.00100571,0.00000320,0.00002834, -0.00002790,0.00004304,-0.00001206,-0.00003458,0.00014676,0.00009802,- 0.00012020,0.00003351,0.00004952,-0.00001034,-0.00002150,0.00001933,-0 .00002209,0.00005602,0.00002316,0.00001129,0.00034260,-0.00011693,0.00 122292,-0.00212940,0.01235515,-0.02097110,0.00000653,0.00002108,-0.000 01807,-0.00001952,-0.00005531,0.00003498,-0.00003043,-0.00005435,0.000 00643,-0.00015968,-0.00009243,-0.00003942,0.00001829,-0.00021870,0.000 08666,0.00004877,0.00018407,-0.00011894,-0.00158393,0.00068641,-0.0003 4870,0.00118006,-0.00068277,-0.00066715,-0.00388537,0.00087095,-0.0013 5810,-0.16813034,0.06498055,-0.07742736,-0.02061485,0.00197280,0.03321 942,-0.04194042,0.03058277,-0.04071631,-0.24361966,0.07290046,0.096415 29,0.56250873,-0.00026124,-0.00028679,0.00073240,-0.00000253,-0.000016 64,0.00001686,-0.00002577,0.00000720,0.00002056,-0.00009304,-0.0000616 1,0.00008145,-0.00002002,-0.00002945,0.00000642,0.00001264,-0.00001132 ,0.00001307,-0.00003384,-0.00001371,-0.00000698,-0.00019201,-0.0000754 3,-0.00074683,0.01240209,0.00917109,0.01228939,-0.00000375,-0.00001288 ,0.00001111,0.00001166,0.00003317,-0.00002109,0.00002020,0.00003245,-0 .00000410,0.00009048,0.00005618,0.00002124,-0.00001276,0.00011830,-0.0 0005771,-0.00002716,-0.00010276,0.00006502,0.00090412,-0.00035956,0.00 020686,-0.00084572,0.00032914,0.00015768,0.00187797,-0.00122199,0.0006 9551,0.06493131,-0.09644041,0.05251421,0.00181260,-0.00564753,-0.01150 681,0.02340100,-0.00692955,0.01318898,0.07941620,-0.09365577,-0.032934 47,-0.20148447,0.24159709,-0.00048030,0.00061911,-0.00136774,0.0000057 9,0.00002186,-0.00002497,0.00003806,-0.00001091,-0.00002984,0.00013629 ,0.00011335,-0.00015376,0.00002808,0.00003775,-0.00000693,-0.00001547, 0.00001653,-0.00001972,0.00004863,0.00001938,0.00000893,-0.00037069,0. 00056880,0.00005438,-0.02106206,0.01233942,0.00241367,0.00000279,0.000 01821,-0.00001629,-0.00001672,-0.00004672,0.00003012,-0.00003858,-0.00 004105,0.00000990,-0.00009013,-0.00010814,-0.00001767,0.00004990,-0.00 004133,0.00010348,0.00002388,0.00011186,-0.00004993,-0.00079332,-0.000 13360,0.00016624,0.00212661,-0.00076026,0.00076716,-0.00201915,0.00084 419,-0.00086120,-0.07728319,0.05235054,-0.15770478,0.03285722,-0.01085 872,-0.03673227,0.00109526,-0.00749558,0.05213460,0.05054002,-0.010835 74,-0.14991640,-0.02230227,-0.06839032,0.64689528,-0.00003243,-0.00058 549,0.00043533,-0.00000109,-0.00000860,0.00001064,-0.00002019,0.000006 01,0.00001555,-0.00002371,-0.00008500,0.00009009,-0.00001513,-0.000015 20,0.00000094,0.00000620,-0.00001090,0.00001237,-0.00002208,-0.0000117 6,-0.00000022,0.00050596,-0.00088903,-0.00001693,-0.00259992,0.0017893 9,0.00140927,0.00000215,-0.00000484,0.00000579,0.00000819,0.00002081,- 0.00001302,0.00002195,0.00001690,-0.00000645,-0.00000297,0.00006257,-0 .00000825,-0.00003340,-0.00000004,-0.00003917,-0.00001208,-0.00004316, 0.00001332,0.00059290,0.00028526,-0.00021608,-0.00162271,0.00094556,-0 .00105026,0.00049507,0.00211449,0.00515074,0.00341311,0.00317471,-0.03 013704,-0.04276949,0.02259749,0.00071675,-0.00700723,0.00280434,-0.015 34793,0.00864301,-0.00465037,0.03254305,-0.11698075,0.01576347,0.07299 954,0.63844666,-0.00028009,-0.00021337,-0.00088154,0.00000350,0.000005 44,-0.00000769,0.00001154,-0.00000331,-0.00000842,0.00003212,0.0000287 0,-0.00002810,0.00000898,0.00001039,-0.00000174,-0.00000346,0.00000360 ,-0.00000580,0.00001541,0.00000506,0.00000329,-0.00041749,0.00022470,- 0.00000883,0.00078887,0.00148894,-0.00148658,-0.00000047,0.00000601,-0 .00000614,-0.00000512,-0.00001364,0.00000904,-0.00001200,-0.00001051,0 .00000163,-0.00001947,-0.00003242,0.00000163,0.00000855,-0.00004755,0. 00001427,0.00000598,0.00002645,-0.00001925,-0.00017790,0.00014680,0.00 021262,0.00170339,-0.00065943,0.00104155,0.00131618,0.00599762,-0.0016 0741,0.00125450,-0.00351797,0.01968747,0.02900422,-0.00742503,-0.00803 482,0.00318564,-0.00953472,0.01438364,-0.01033685,0.01620035,-0.012312 38,0.02255198,-0.07203447,0.00260383,-0.23529810,0.25459568,0.00052533 ,-0.00037598,0.00115087,-0.00000647,-0.00000926,0.00001408,-0.00001690 ,0.00000509,0.00001305,-0.00011335,-0.00000789,0.00005674,-0.00001373, -0.00001798,0.00000481,0.00000569,-0.00000688,0.00001070,-0.00002110,- 0.00000955,-0.00000302,-0.00059023,0.00026241,-0.00075379,0.00790304,- 0.00462332,0.00677261,-0.00000079,-0.00000690,0.00000626,0.00000739,0. 00002008,-0.00001304,0.00001334,0.00002074,-0.00001027,0.00008686,0.00 002547,0.00001834,-0.00003923,-0.00000371,-0.00005667,-0.00000032,-0.0 0005824,0.00002035,0.00057363,0.00012472,0.00014023,-0.00230649,0.0005 4247,-0.00011298,0.00704611,-0.00221717,-0.00025780,-0.01832736,0.0142 0913,-0.03393235,-0.04049212,0.01128287,0.05784198,-0.01828046,0.01650 426,-0.05304095,0.07147652,-0.03134330,-0.01169227,0.02711417,0.024601 59,-0.30088394,-0.04694928,-0.05834481,0.65813982,-0.00105595,0.000616 42,-0.00222401,0.00000527,0.00003150,-0.00003178,0.00005230,-0.0000148 5,-0.00004093,0.00019497,0.00018361,-0.00022910,0.00003586,0.00005630, -0.00001173,-0.00002406,0.00001923,-0.00002441,0.00006783,0.00002331,0 .00001563,-0.00142960,0.00086849,0.00317107,-0.00218904,0.00078652,-0. 00205621,0.00000796,0.00002894,-0.00002397,-0.00002327,-0.00006542,0.0 0004236,-0.00005085,-0.00005886,0.00000613,-0.00013868,-0.00015318,-0. 00003285,0.00013759,-0.00011679,0.00012604,0.00004022,0.00018057,-0.00 009428,-0.00196654,-0.00001518,0.00082432,0.00625327,-0.00047435,-0.00 064969,-0.03196382,0.01696378,-0.00314087,0.00738565,-0.00108850,0.006 42615,-0.24613530,0.07907868,0.04171207,0.00979397,-0.01153354,0.06722 190,-0.05032224,0.02267064,-0.00703557,0.03661278,-0.00581188,-0.05645 566,-0.21844053,0.08545979,-0.05911463,0.56990729,0.00097785,-0.000339 36,0.00109775,-0.00000328,-0.00001377,0.00001741,-0.00002650,0.0000080 6,0.00002110,-0.00004293,-0.00005540,0.00007575,-0.00002133,-0.0000254 5,0.00000411,0.00001174,-0.00001533,0.00001595,-0.00002995,-0.00001531 ,-0.00000199,0.00189639,-0.00087378,-0.00080361,0.00054860,-0.00172244 ,0.00068180,-0.00000220,-0.00000815,0.00000665,0.00001106,0.00002988,- 0.00001855,0.00002285,0.00002776,-0.00000559,0.00004160,0.00009235,0.0 0000769,-0.00009142,0.00001366,-0.00007383,-0.00001121,-0.00007628,0.0 0002531,0.00051785,0.00000989,-0.00079094,-0.00201768,0.00133491,0.001 12877,0.01878987,-0.00367368,-0.00104997,-0.00028284,0.00805048,-0.000 92669,0.07221307,-0.09975275,-0.00438135,-0.00612269,0.01535806,-0.030 54763,0.02303368,-0.01768064,0.00305845,-0.01245018,0.00773744,0.03382 855,0.09451109,-0.11311755,0.05136912,-0.20480766,0.24299101,-0.001435 26,0.00063231,-0.00167089,0.00001682,0.00000914,-0.00001997,0.00001621 ,-0.00000589,-0.00001060,0.00030307,-0.00011670,-0.00006843,0.00001087 ,0.00002440,-0.00001467,-0.00000509,-0.00000282,-0.00001124,0.00002200 ,0.00000344,0.00000852,-0.00045289,0.00051696,-0.00063567,-0.00159220, 0.00056059,0.00002583,0.00000922,0.00001394,-0.00000846,-0.00000674,-0 .00001990,0.00001517,-0.00000259,-0.00003175,0.00001706,-0.00024123,0. 00002063,-0.00006465,0.00011003,-0.00010297,0.00013474,-0.00000344,0.0 0008373,-0.00005498,-0.00092463,0.00009323,0.00019654,-0.00101382,0.00 169522,-0.00300468,-0.02066317,0.00746971,0.01529089,0.00377069,0.0001 6179,-0.00517012,0.09289532,-0.02978300,-0.15402651,0.03343075,-0.0140 3224,-0.00881259,-0.01034089,0.00453420,-0.00222026,-0.01413690,0.0140 5239,-0.04054914,-0.11790691,0.07931644,-0.21153419,-0.02526043,-0.078 61793,0.74188814,-0.00005064,-0.00032820,0.00060866,-0.03624098,0.0250 7882,-0.00549995,0.00150036,0.00501751,-0.00449418,-0.00304228,0.01856 563,-0.03594898,0.00005571,-0.00007506,-0.00116267,0.00006369,-0.00007 712,0.00005363,0.00000711,-0.00002502,-0.00003351,0.00085269,0.0004126 1,-0.00070863,0.00002956,-0.00001852,0.00002696,-0.00010232,0.00000503 ,-0.00005300,0.00004590,-0.00045383,-0.00043707,0.00127033,-0.00039993 ,0.00265193,-0.08506420,0.00098782,0.01960365,-0.00244231,-0.00805218, 0.02503400,0.00014682,-0.00047001,0.00036595,-0.00398744,-0.00250485,- 0.00091668,0.00008024,-0.00017427,0.00053586,-0.00012457,-0.00001844,0 .00060863,-0.00004046,0.00002838,-0.00004117,-0.00016348,0.00010268,-0 .00010985,0.00005443,-0.00004608,0.00009014,-0.00004046,0.00001229,-0. 00002183,0.00005768,-0.00003449,0.00004133,-0.00001044,0.00000955,-0.0 0002796,0.00006446,-0.00002616,0.00005977,0.56715908,-0.00033940,-0.00 013473,0.00063826,0.01338739,-0.00499902,0.00040643,0.00297875,0.00314 373,0.00675691,0.00622587,-0.01267584,0.02823432,-0.00032941,-0.000079 62,-0.00043863,0.00026976,-0.00017713,0.00034075,-0.00051840,-0.000344 73,-0.00022745,0.00009052,-0.00023881,0.00003448,0.00001464,-0.0000084 1,0.00001367,-0.00027162,-0.00022841,0.00025281,0.00015195,0.00029030, -0.00080424,0.00287622,0.00956866,-0.02313674,0.00683981,-0.08038375,0 .01982218,-0.00550651,-0.00616266,0.01698953,-0.00103631,-0.00125357,0 .00086087,-0.00261292,-0.00057747,-0.00069431,-0.00013735,0.00002574,0 .00022452,-0.00014343,0.00009979,0.00004671,-0.00002021,0.00001268,-0. 00001787,-0.00005916,0.00002488,-0.00005856,0.00002154,-0.00001411,0.0 0003257,-0.00001468,0.00000448,-0.00000474,0.00002576,-0.00001538,0.00 002233,-0.00000906,0.00000759,-0.00000408,0.00003706,-0.00001779,-0.00 000247,-0.20562891,0.32650782,-0.00008483,-0.00017196,0.00014626,0.024 47300,-0.01719595,0.01092891,0.00110896,0.00347954,-0.00377605,-0.0077 2854,0.01300609,-0.01614378,0.00192750,0.00198499,0.00026594,-0.001039 82,0.00025849,-0.00056787,0.00078111,-0.00005712,0.00010290,0.00012169 ,0.00012842,-0.00001658,0.00002766,-0.00001700,0.00002419,0.00039788,0 .00063529,-0.00029765,-0.00053195,-0.00114495,0.00089705,0.00353116,-0 .00450090,-0.02881562,0.00523144,0.02721220,-0.15799273,0.01027142,0.0 0709023,-0.00784219,-0.00108751,-0.00053619,0.00102957,-0.00011160,-0. 00038017,-0.00045213,0.00001521,-0.00012229,0.00034824,-0.00013786,-0. 00004767,0.00020998,-0.00003818,0.00002522,-0.00003521,-0.00013620,0.0 0005845,-0.00007049,0.00005153,-0.00003222,0.00006333,-0.00003158,0.00 001215,-0.00001130,0.00004880,-0.00002842,0.00003771,-0.00001631,0.000 00977,-0.00001751,0.00005369,-0.00002741,0.00002483,-0.07166475,-0.107 54755,0.58091994,0.00008441,0.00000436,-0.00013814,-0.00019938,0.00353 619,0.00133115,-0.01242935,-0.00785439,0.04832475,-0.00199850,0.001422 02,0.00090679,0.00041008,-0.00015389,-0.00018520,-0.00007020,-0.000031 49,-0.00003069,-0.00008819,-0.00017538,-0.00015620,-0.00007156,0.00006 009,0.00000189,-0.00000859,0.00000589,-0.00000774,-0.00004582,0.000059 88,0.00004090,0.00019085,0.00026373,0.00001390,-0.00026421,-0.00039400 ,-0.00175466,0.00414620,-0.00400537,0.01019937,0.00024917,0.00044354,- 0.00121644,0.00005061,0.00019354,0.00000439,0.00025793,0.00008881,0.00 032459,0.00001164,0.00001972,-0.00009958,0.00001951,-0.00001703,-0.000 04851,0.00001206,-0.00000823,0.00001129,0.00004274,-0.00002214,0.00002 326,-0.00001540,0.00001196,-0.00001986,0.00000985,-0.00000427,0.000003 58,-0.00001530,0.00000910,-0.00001203,0.00000494,-0.00000361,0.0000057 0,-0.00001731,0.00001056,-0.00000892,-0.23984543,0.06294173,0.12231805 ,0.58894231,-0.00012670,-0.00001590,0.00014709,0.00547324,0.00254187,0 .00327292,0.00386290,0.00804551,-0.01514226,0.00017914,-0.00023656,0.0 0140878,0.00056940,0.00035313,-0.00015231,-0.00029100,0.00005281,-0.00 017296,0.00023867,-0.00001241,0.00001268,-0.00001211,0.00001022,0.0000 9354,0.00001662,-0.00000969,0.00001430,0.00012556,0.00016695,-0.000080 80,-0.00016149,-0.00037335,0.00015788,-0.00071164,-0.00174200,0.000797 69,-0.00848185,0.00805007,0.00253644,-0.00014940,-0.00101793,0.0014637 4,-0.00065548,-0.00001774,-0.00018797,-0.00010717,-0.00040193,-0.00036 296,0.00000956,-0.00005981,0.00020899,-0.00009426,-0.00000061,0.000027 97,-0.00002279,0.00001445,-0.00002050,-0.00007724,0.00003224,-0.000039 13,0.00002926,-0.00001949,0.00003474,-0.00001750,0.00000718,-0.0000050 6,0.00002763,-0.00001600,0.00002174,-0.00001030,0.00000564,-0.00001087 ,0.00003178,-0.00001122,0.00001383,0.08101226,-0.09080991,-0.02458983, -0.24965641,0.32383270,-0.00000075,0.00011848,-0.00008234,-0.00365548, 0.00639030,-0.00427581,0.01625729,0.00333817,-0.02993524,0.00344573,0. 00019629,-0.00468616,-0.00007466,-0.00039685,-0.00003245,0.00006805,-0 .00006325,0.00017255,-0.00014609,-0.00013607,-0.00001754,0.00019872,0. 00005824,-0.00003667,-0.00001805,0.00001151,-0.00001516,-0.00000602,-0 .00011555,0.00009072,-0.00019637,0.00026249,-0.00042516,0.00030931,0.0 0214957,-0.00168673,0.02331943,-0.00463228,-0.01892690,-0.00178633,-0. 00083033,-0.00218477,-0.00000417,-0.00030806,-0.00001125,0.00042775,0. 00034951,0.00016564,0.00002360,0.00006445,-0.00022499,0.00016394,-0.00 000348,-0.00001236,0.00002444,-0.00001654,0.00002215,0.00007782,-0.000 03704,0.00004549,-0.00002990,0.00002120,-0.00003551,0.00001737,-0.0000 0685,0.00000583,-0.00002925,0.00001770,-0.00002514,0.00001232,-0.00000 642,0.00001173,-0.00003582,0.00001779,-0.00001621,0.07321769,0.0043364 5,-0.17816968,-0.05742368,-0.16228161,0.65124149,0.00013514,0.00003655 ,-0.00016030,0.00363453,-0.00214225,-0.00120234,-0.22474059,0.06761351 ,0.10920830,0.00039902,0.00133314,-0.00325595,0.00000636,-0.00027906,- 0.00000526,0.00009672,-0.00011875,0.00008993,-0.00034959,-0.00010925,- 0.00007445,0.00018823,0.00025343,-0.00034961,-0.00003497,0.00002169,-0 .00002888,-0.00007570,-0.00003842,0.00006112,0.00040132,0.00043248,-0. 00010590,0.00018009,0.00013122,0.00065212,-0.00152774,0.00403692,0.002 98521,-0.00029675,0.00006221,-0.00079480,0.00012185,0.00002995,-0.0000 5040,-0.00010217,0.00016336,0.00054814,0.00004644,0.00006164,-0.000282 24,0.00015753,-0.00004902,0.00004312,0.00004664,-0.00003013,0.00004087 ,0.00012208,-0.00005126,0.00006260,-0.00004864,0.00003201,-0.00005421, 0.00002888,-0.00001213,0.00000685,-0.00004835,0.00002884,-0.00004295,0 .00002330,-0.00001271,0.00001844,-0.00005890,0.00002970,-0.00001444,0. 01757032,-0.02144399,0.02446881,-0.10713187,0.01458888,0.03949609,0.55 678379,-0.00005442,0.00003546,0.00001803,-0.00186414,0.00071835,-0.001 01401,0.06792953,-0.06734436,-0.02646461,-0.00019481,-0.00041949,0.001 41550,-0.00007191,-0.00018505,-0.00011390,-0.00001097,0.00005221,0.000 00004,0.00025789,0.00005679,0.00009370,-0.00007052,-0.00015111,0.00011 797,0.00000789,-0.00000535,0.00000609,0.00004158,0.00005380,-0.0000448 2,-0.00027051,-0.00004686,-0.00009313,-0.00032852,-0.00083939,0.001376 14,0.00453869,0.00485941,0.00076343,-0.00017929,0.00011397,-0.00103796 ,-0.00001826,-0.00010275,0.00000582,0.00032552,0.00010163,-0.00011922, -0.00001416,0.00000078,0.00003205,-0.00000839,0.00003520,-0.00003858,- 0.00001039,0.00000693,-0.00000895,-0.00002549,0.00000754,-0.00001090,0 .00001018,-0.00000684,0.00000945,-0.00000551,0.00000277,-0.00000077,0. 00000995,-0.00000607,0.00000981,-0.00000591,0.00000314,-0.00000411,0.0 0001292,-0.00000760,0.00000285,-0.03688008,0.02032385,-0.00574171,0.03 697900,-0.10365642,0.06850572,-0.21962469,0.31754329,-0.00006318,0.000 00921,0.00002568,-0.00187722,-0.00072861,0.00380339,0.10855255,-0.0260 6166,-0.13738088,-0.00021652,-0.00047542,0.00176425,-0.00003490,0.0002 9316,0.00013341,-0.00000790,0.00005993,-0.00008032,0.00009100,0.000126 80,0.00003722,-0.00014892,-0.00015488,0.00016133,0.00001836,-0.0000119 6,0.00001544,-0.00001539,-0.00002259,-0.00004324,-0.00006021,-0.000443 97,0.00015618,-0.00000150,-0.00033990,0.00011134,0.00226663,0.00120521 ,0.00040387,0.00021923,0.00033648,-0.00056429,-0.00038347,0.00001618,- 0.00024266,0.00031432,0.00004818,-0.00018026,-0.00001124,-0.00002277,0 .00010249,-0.00009664,0.00003386,-0.00003759,-0.00002448,0.00001610,-0 .00002110,-0.00005376,0.00002147,-0.00002984,0.00002204,-0.00001470,0. 00002378,-0.00001373,0.00000580,-0.00000281,0.00002315,-0.00001389,0.0 0002104,-0.00001275,0.00000637,-0.00000799,0.00002800,-0.00001482,0.00 000173,0.06776093,-0.03116747,-0.02665530,-0.02201332,0.10419024,-0.30 514664,-0.06386633,-0.15059545,0.64576473,-0.00005746,-0.00002201,0.00 007185,0.00160670,0.00493922,-0.00412421,-0.04002568,0.02830743,-0.006 60591,0.00039714,-0.00040989,0.00015201,-0.00001582,-0.00000892,-0.000 14749,-0.00003644,0.00006736,-0.00002041,0.00018071,0.00004085,0.00005 706,-0.00002120,-0.00008743,0.00009047,0.00001145,-0.00000726,0.000010 36,0.00006296,0.00004445,-0.00004727,-0.00014502,-0.00001617,-0.000006 68,-0.00017278,-0.00064912,0.00015888,-0.00185301,0.00026769,0.0005784 1,0.00037099,0.00005909,0.00033836,0.00005621,-0.00005896,0.00009861,- 0.00000884,-0.00008648,-0.00025864,-0.00000578,-0.00002831,0.00011653, -0.00004668,0.00002025,0.00001562,-0.00001572,0.00001026,-0.00001410,- 0.00004586,0.00002009,-0.00002131,0.00001864,-0.00001225,0.00002128,-0 .00001110,0.00000449,-0.00000258,0.00001732,-0.00001019,0.00001427,-0. 00000676,0.00000375,-0.00000636,0.00001985,-0.00001026,0.00000583,-0.0 4911225,0.03015804,-0.00016194,0.03280884,0.00521220,-0.05980707,-0.19 841919,0.09359271,-0.03284059,0.55700088,0.00001324,-0.00000501,0.0000 0047,0.00293492,0.00335298,0.00644477,0.01609996,-0.00486908,0.0009295 8,-0.00021098,0.00014461,0.00012773,-0.00007131,0.00003518,0.00010939, 0.00001795,-0.00000077,-0.00001810,-0.00006982,0.00002129,-0.00002940, 0.00000181,0.00000989,-0.00001339,-0.00000189,0.00000149,-0.00000168,- 0.00001829,-0.00003580,0.00001338,0.00008549,-0.00004869,0.00006305,0. 00017007,0.00028565,-0.00014027,0.00006149,-0.00115411,-0.00079810,-0. 00001834,-0.00000963,0.00015525,-0.00000913,0.00010355,0.00000128,-0.0 0005238,0.00000723,0.00003158,-0.00000508,0.00000632,-0.00001212,-0.00 000055,-0.00000601,-0.00000356,0.00000258,-0.00000186,0.00000238,0.000 00706,-0.00000284,0.00000295,-0.00000264,0.00000202,-0.00000316,0.0000 0180,-0.00000075,0.00000042,-0.00000262,0.00000152,-0.00000214,0.00000 105,-0.00000056,0.00000108,-0.00000274,0.00000194,-0.00000104,0.029195 18,-0.01480913,0.00043531,-0.00892858,-0.00595707,0.04155657,0.1164069 1,-0.14687416,0.06214490,-0.21874307,0.30331347,0.00004693,0.00002620, -0.00005044,0.00128812,0.00329162,-0.00369427,0.02645970,-0.01816063,0 .01271102,0.00008683,0.00027960,-0.00061319,0.00004302,-0.00004291,0.0 0000929,0.00007736,-0.00007416,0.00008642,-0.00017101,-0.00008807,-0.0 0002301,0.00007624,0.00008207,-0.00008355,-0.00001076,0.00000707,-0.00 000997,-0.00004576,-0.00005793,0.00004890,0.00008589,0.00027164,-0.000 12323,0.00008342,0.00073199,-0.00038589,0.00067515,-0.00085826,-0.0001 2511,-0.00045725,-0.00003929,-0.00028865,0.00017026,0.00002157,-0.0000 3629,-0.00001299,0.00007287,0.00023828,0.00000306,0.00003234,-0.000130 78,0.00007687,-0.00001758,-0.00000837,0.00001502,-0.00001009,0.0000134 8,0.00004638,-0.00001938,0.00002275,-0.00001899,0.00001262,-0.00002113 ,0.00001118,-0.00000442,0.00000248,-0.00001749,0.00001030,-0.00001422, 0.00000693,-0.00000340,0.00000590,-0.00002014,0.00001006,-0.00000516,0 .00149096,-0.00075572,0.00166388,-0.02095845,0.01906222,-0.01494198,-0 .09466842,0.09787064,-0.17481504,-0.09479358,-0.16176352,0.70769648,0. 00008788,0.00001959,-0.00008328,-0.01396511,-0.00753427,0.04941076,0.0 0134724,0.00301519,0.00130839,-0.00040801,0.00146094,-0.00228571,-0.00 005485,-0.00014311,0.00014516,0.00009758,-0.00003471,-0.00000764,-0.00 013562,-0.00000959,-0.00006869,0.00011127,0.00009939,-0.00006940,-0.00 000708,0.00000485,-0.00000690,-0.00004128,-0.00004503,0.00005640,0.000 08628,-0.00006081,-0.00001446,-0.00003104,0.00058737,0.00078903,-0.002 04603,0.00351286,0.00105315,-0.00056646,-0.00018835,-0.00002911,0.0000 9398,0.00007313,-0.00004881,0.00000144,0.00002604,0.00008724,0.0000125 7,0.00001774,-0.00009374,0.00006354,-0.00003171,0.00002478,0.00001001, -0.00000670,0.00000864,0.00002650,-0.00000930,0.00001272,-0.00001169,0 .00000698,-0.00001297,0.00000683,-0.00000254,0.00000070,-0.00001100,0. 00000629,-0.00000917,0.00000522,-0.00000207,0.00000250,-0.00001313,0.0 0000675,0.00000225,0.03234823,-0.00949997,-0.01980009,-0.01460167,-0.0 0024845,0.02673610,-0.04457497,0.03337335,-0.02312840,-0.25405041,0.06 791383,0.13446283,0.60391606,-0.00001709,0.00000527,-0.00000206,0.0047 0552,0.00749093,-0.01646527,0.00512582,0.00317936,0.00344493,0.0000923 4,-0.00067756,0.00154869,0.00004520,0.00008410,0.00010032,-0.00007388, 0.00003305,-0.00008797,-0.00001029,0.00003035,-0.00005370,-0.00010713, -0.00002173,0.00004936,0.00000185,-0.00000096,0.00000170,0.00000763,0. 00002655,-0.00001205,0.00008282,-0.00021227,0.00009318,-0.00021718,-0. 00024035,0.00036561,0.00464736,0.00207459,-0.00030949,0.00013061,0.000 31725,-0.00070599,0.00002451,0.00002455,-0.00002477,0.00012983,0.00009 534,-0.00000173,-0.00001337,-0.00000006,0.00001071,-0.00002378,0.00000 460,-0.00004169,-0.00000252,0.00000143,-0.00000187,-0.00000430,0.00000 017,-0.00000240,0.00000234,-0.00000104,0.00000084,-0.00000075,0.000000 66,0.00000067,0.00000184,-0.00000117,0.00000216,-0.00000170,0.00000067 ,0.,0.00000309,-0.00000161,-0.00000268,0.00544443,-0.00650278,0.018957 72,-0.00042302,0.00068192,0.00408279,0.01706119,-0.00755940,-0.0105367 9,0.08707280,-0.09093643,-0.02802790,-0.25599339,0.32219808,-0.0000187 0,-0.00002703,0.00000875,0.01546997,0.00315484,-0.02893236,-0.00434549 ,0.00675387,-0.00412635,0.00055689,-0.00016687,-0.00057726,-0.00008253 ,-0.00001199,-0.00032482,0.00005429,0.00000697,0.00009011,0.00012772,0 .00000051,0.00012211,-0.00000938,-0.00000454,-0.00001574,0.00000476,-0 .00000320,0.00000490,0.00005364,-0.00001382,-0.00003349,-0.00017212,0. 00035489,-0.00007771,-0.00000992,-0.00093688,0.00030240,-0.00202065,0. 00180306,0.00347926,0.00078027,0.00015079,-0.00022991,0.00002514,-0.00 015898,-0.00014813,-0.00002029,-0.00002703,-0.00010024,0.00002278,-0.0 0002547,0.00006919,-0.00003409,0.00000884,0.00003605,-0.00000683,0.000 00468,-0.00000636,-0.00002310,0.00001062,-0.00001109,0.00000963,-0.000 00632,0.00001111,-0.00000603,0.00000227,-0.00000157,0.00000831,-0.0000 0486,0.00000587,-0.00000241,0.00000122,-0.00000268,0.00000838,-0.00000 442,0.00000321,-0.05980491,0.04246747,-0.01680394,0.02736456,0.0036595 9,-0.05152840,0.02120235,-0.03631820,0.06397274,0.08183220,0.00231138, -0.18611249,-0.06566873,-0.15331666,0.64032226,-0.00031961,-0.00010637 ,0.00040254,-0.20948190,0.06555737,0.09520108,0.00326368,-0.00198118,- 0.00077852,0.00068713,-0.00259286,0.00546206,-0.00040522,0.00082497,-0 .00029942,-0.00042449,-0.00001415,0.00009056,0.00015219,0.00016940,0.0 0013730,-0.00027023,-0.00006724,-0.00019123,0.00000328,-0.00000330,0.0 0000634,0.00002259,0.00001325,-0.00014906,-0.00040414,-0.00071172,0.00 002101,0.00115122,-0.00213412,0.00040308,0.00820991,-0.00012813,-0.010 03615,0.00241034,-0.00098925,0.00044027,-0.00099381,-0.00050459,-0.000 50414,-0.00099045,0.00033729,0.00008572,-0.00003486,-0.00001790,0.0002 6325,-0.00023618,0.00002468,-0.00014906,-0.00000652,0.00000521,-0.0000 0483,-0.00001143,0.00000105,-0.00002162,0.00000780,-0.00000168,0.00001 254,-0.00000656,0.00000147,0.00000023,0.00000985,-0.00000461,0.0000054 0,-0.00000640,-0.00000066,0.00000377,0.00001116,-0.00000421,-0.0000210 1,-0.18332302,0.10322550,-0.08289901,-0.04274303,0.01672928,0.02123284 ,-0.01461342,0.01566580,-0.02047915,0.01808609,-0.02029147,0.02411934, -0.10439350,0.01324948,0.04040701,0.52270724,0.00010196,0.00004431,-0. 00016360,0.06516040,-0.06481349,-0.02162944,-0.00185984,0.00086904,-0. 00131481,-0.00010647,0.00053545,-0.00043511,0.00031755,-0.00028404,-0. 00024648,0.00001110,-0.00002654,-0.00006362,0.00008377,-0.00009820,-0. 00008284,0.00002384,0.00000424,-0.00011659,-0.00000793,0.00000519,-0.0 0000839,-0.00002723,0.00014507,0.00002503,-0.00028632,-0.00027136,-0.0 0039295,-0.00059551,0.00017370,-0.00021711,0.00376357,-0.00375589,0.01 015303,0.00017401,-0.00005828,-0.00059582,0.00039921,-0.00050710,0.000 03338,0.00039751,0.00006942,0.00023167,0.00003978,0.00002681,-0.000155 61,0.00007941,0.00000385,0.00001262,0.00001162,-0.00000770,0.00001046, 0.00003900,-0.00001085,0.00002291,-0.00001609,0.00001080,-0.00001784,0 .00000925,-0.00000475,0.00000130,-0.00001442,0.00000872,-0.00001100,0. 00000487,-0.00000305,0.00000308,-0.00001721,0.00000862,-0.00000064,0.0 8160166,-0.13713524,0.08769740,0.03234825,-0.00603143,-0.03554194,0.01 601092,-0.02135904,0.03164184,-0.03686923,0.02104657,-0.00375254,0.036 59505,-0.10232939,0.06895367,-0.20187504,0.30631514,0.00017651,0.00011 960,-0.00021269,0.09848148,-0.02345712,-0.12707588,-0.00059042,-0.0013 1034,0.00372257,0.00034228,0.00345381,-0.00692462,0.00015887,-0.000300 66,0.00039101,0.00014255,0.00012845,-0.00019948,0.00012633,0.00005212, -0.00003343,0.00024455,0.00003798,0.00017300,0.00000312,-0.00000153,0. 00000095,0.00006872,0.00005668,0.00013547,-0.00039845,-0.00054001,-0.0 0014558,-0.00183461,0.00297374,-0.00065400,-0.02024501,0.01611954,-0.0 0981542,-0.00304567,0.00052199,-0.00058736,0.00004074,-0.00006531,0.00 027702,0.00092148,-0.00015751,-0.00022522,0.00002873,-0.00000867,-0.00 011843,0.00016513,-0.00004753,0.00010468,-0.00000335,0.00000165,-0.000 00388,-0.00001764,0.00000939,0.00000767,0.00000488,-0.00000510,0.00000 304,-0.00000212,0.00000197,-0.00000158,0.00000229,-0.00000187,0.000002 68,0.00000128,0.00000189,-0.00000656,0.00000100,-0.00000041,0.00001836 ,-0.02570788,0.05403725,-0.16735936,-0.02134042,-0.01057342,0.06240560 ,-0.02167979,0.03226275,-0.05397485,0.06964994,-0.03017443,-0.02925678 ,-0.02369728,0.10590891,-0.30734194,-0.06171078,-0.15173488,0.64650696 ,-0.00000689,-0.00000084,0.00000314,-0.00001535,0.00000369,-0.00003272 ,0.00003259,-0.00001012,-0.00002520,0.00004948,-0.00010444,0.00001177, -0.00028221,-0.00447088,0.00003638,-0.01527592,0.00183060,-0.00767830, -0.00191654,0.00169637,-0.00092079,-0.00001760,-0.00002501,0.00000833, 0.00000230,-0.00000062,0.00000196,-0.28864367,-0.02338656,-0.12431681, 0.00172918,-0.00090455,-0.00155504,0.00038958,0.00032617,-0.00090476,- 0.00032410,0.00012677,0.00007712,0.00006254,-0.00007738,-0.00008005,-0 .00004956,-0.00002040,0.00003591,0.00004259,0.00000307,-0.00004330,-0. 00000015,-0.00000364,0.00002379,-0.00001182,0.00000518,-0.00000708,-0. 00000317,0.00000139,-0.00000271,-0.00001207,0.00000454,-0.00000639,0.0 0000442,-0.00000230,0.00000494,-0.00000227,0.00000126,-0.00000049,0.00 000431,-0.00000260,0.00000383,-0.00000124,0.00000123,-0.00000150,0.000 00549,-0.00000173,0.00000175,-0.00001990,-0.00005470,0.00003131,-0.000 02612,0.00001064,-0.00000939,-0.00003211,0.00001804,0.00001797,0.00001 536,-0.00000338,-0.00001332,-0.00000869,-0.00000209,0.00001553,0.00002 343,-0.00001461,0.00001594,0.30417958,0.00000036,0.00000118,0.00000215 ,-0.00000482,-0.00001463,-0.00006216,0.00000821,-0.00000136,-0.0000057 2,-0.00000618,-0.00013738,-0.00006567,-0.00558079,-0.00027496,0.003316 36,-0.01761058,-0.00060731,-0.01400645,0.02031112,0.00190855,0.0069492 0,-0.00000668,-0.00000993,0.00000575,0.00000138,0.00000005,0.,-0.02147 652,-0.04850168,0.00303011,-0.00038985,-0.00103731,0.00625313,-0.00114 601,0.00171701,-0.00022087,0.00023626,0.00015640,0.00012583,-0.0000105 3,0.00002291,0.00000478,0.00000362,0.00000192,0.00000898,0.00001846,0. 00000383,-0.00001785,-0.00000182,-0.00000170,0.00000748,-0.00000605,0. 00000310,-0.00000298,-0.00000138,0.00000026,-0.00000091,-0.00000717,0. 00000278,-0.00000360,0.00000186,-0.00000100,0.00000196,-0.00000076,0.0 0000039,-0.00000034,0.00000218,-0.00000142,0.00000277,-0.00000123,0.00 000145,-0.00000090,0.00000401,-0.00000076,0.00000195,0.00001320,-0.000 00245,0.00002606,0.00000872,0.00000777,-0.00001834,-0.00000566,-0.0000 0101,0.00000730,-0.00000260,0.00000167,-0.00000569,0.00000694,0.000006 94,-0.00001662,-0.00003463,0.00002508,0.00003294,0.02538251,0.04614086 ,0.00000217,0.00000120,0.00000040,0.00001080,-0.00000454,-0.00000664,0 .00001534,-0.00000452,-0.00000770,-0.00005538,-0.00004986,-0.00005453, 0.00168726,0.00434892,0.00370198,0.01058721,-0.00310447,0.00423007,-0. 01820376,-0.00388905,-0.00989091,0.00000098,0.00000590,-0.00000149,-0. 00000011,-0.00000059,-0.00000040,-0.12616975,0.00230774,-0.10642257,-0 .00212903,0.00586503,-0.00072085,-0.00038555,0.00039226,0.00126824,0.0 0038530,0.00003677,0.00001743,-0.00003609,0.00006669,0.00005031,0.0000 2452,0.00001478,-0.00001485,-0.00000674,-0.00000260,0.00000922,-0.0000 0073,0.00000004,-0.00000555,0.00000111,-0.00000009,0.00000171,0.000000 24,0.00000038,0.00000015,0.00000148,-0.00000031,0.00000066,-0.00000060 ,-0.00000008,-0.00000094,0.00000035,-0.00000034,-0.00000025,-0.0000004 8,0.00000031,-0.00000021,-0.00000062,0.00000009,0.00000002,-0.00000035 ,-0.00000028,0.00000059,0.00000993,0.00001869,-0.00003012,-0.00000459, -0.00000119,-0.00000236,-0.00001603,0.00000470,0.00001151,0.00000010,- 0.00000140,0.00000190,-0.00000108,-0.00000504,0.00000358,-0.00000544,0 .00000296,0.00000249,0.13556153,-0.00555699,0.10738166,0.00000292,0.00 000013,-0.00000129,-0.00013802,0.00025494,0.00024457,-0.00008179,0.000 02187,0.00005135,-0.00004455,0.00007773,0.00000838,0.00940665,-0.00444 272,0.01015944,0.00119832,-0.00384143,0.00081966,-0.01355777,0.0122934 4,-0.01709009,0.00000751,0.00001240,-0.00000501,-0.00000117,0.00000091 ,-0.00000101,-0.00391188,-0.00366114,-0.00258932,-0.16744114,0.0654162 6,-0.13526278,0.00078639,0.00062257,0.00015778,0.00008028,-0.00005657, -0.00017866,-0.00000425,0.00002001,0.00000794,0.00000553,-0.00000285,- 0.00001240,-0.00001820,0.00000129,0.00002106,0.00000062,0.00000166,-0. 00000951,0.00000413,-0.00000236,0.00000335,0.00000161,-0.00000117,0.00 000150,0.00000496,-0.00000200,0.00000262,-0.00000183,0.00000131,-0.000 00207,0.00000108,-0.00000046,0.00000041,-0.00000184,0.00000110,-0.0000 0162,0.00000075,-0.00000042,0.00000083,-0.00000220,0.00000123,-0.00000 126,-0.00005964,-0.00028733,-0.00012009,-0.00012786,0.00001330,0.00012 470,0.00003319,0.00002341,-0.00005795,0.00002559,0.00002873,0.00000318 ,-0.00002469,-0.00000029,-0.00000294,-0.00004476,-0.00084859,-0.000265 59,0.00012187,0.00078400,-0.00112742,0.17393673,0.00001043,0.00000231, -0.00000996,-0.00011719,-0.00010206,0.00001751,-0.00023955,0.00008553, 0.00015851,-0.00007160,0.00009497,-0.00015705,0.01836788,-0.00631509,0 .01378162,-0.00278749,-0.00014836,0.00449248,-0.00559793,0.00703870,-0 .01280350,0.00001602,0.00001623,-0.00001730,-0.00000257,0.00000126,-0. 00000255,-0.00505736,0.00137403,0.00204444,0.06214722,-0.09117289,0.09 106029,0.00075721,-0.00021312,-0.00057001,-0.00001240,-0.00038525,0.00 034709,-0.00003394,-0.00003642,-0.00004693,0.00002095,0.00001241,-0.00 000146,-0.00001727,0.00002113,0.00004305,0.00000202,0.00000472,-0.0000 2425,0.00001180,-0.00000381,0.00000183,0.00000361,-0.00000204,0.000003 17,0.00001045,-0.00000392,0.00000519,-0.00000438,0.00000249,-0.0000049 2,0.00000253,-0.00000120,0.00000043,-0.00000402,0.00000240,-0.00000323 ,0.00000125,-0.00000091,0.00000120,-0.00000474,0.00000173,-0.00000053, 0.00016211,-0.00020320,0.00014422,0.00014290,-0.00003642,-0.00005488,0 .00023000,-0.00013765,-0.00011177,-0.00006508,0.00005725,-0.00001120,0 .00010459,0.00016063,-0.00032030,-0.00047005,-0.00023731,0.00010234,-0 .00023245,0.00099885,-0.00028906,-0.06670270,0.08893985,0.00000123,-0. 00000024,0.00000073,-0.00000069,-0.00013566,-0.00008041,-0.00004772,0. 00001963,0.00003291,0.00010211,-0.00011105,-0.00004929,-0.01015966,0.0 0245357,-0.00999967,-0.00044405,0.00397006,0.00238301,-0.00046463,-0.0 0293653,-0.00103827,0.00000063,-0.00000414,0.00000322,0.00000105,-0.00 000060,0.00000053,-0.00113513,0.00282673,0.00339318,-0.13244484,0.0926 9636,-0.18834820,-0.00083662,-0.00079721,-0.00068787,0.00005626,0.0002 1608,0.00032549,-0.00001153,-0.00000749,-0.00001827,-0.00000133,0.0000 0442,0.00000789,0.00000720,0.00000955,-0.00000548,-0.00000121,-0.00000 016,-0.00000037,-0.00000046,0.00000096,-0.00000205,-0.00000122,0.00000 076,-0.00000109,-0.00000312,0.00000153,-0.00000197,0.00000061,-0.00000 067,0.00000111,-0.00000056,0.00000022,-0.00000047,0.00000122,-0.000000 76,0.00000138,-0.00000064,0.00000056,-0.00000078,0.00000176,-0.0000007 8,0.00000140,0.00001954,-0.00036384,-0.00021076,-0.00016322,-0.0000433 7,0.00017151,0.00000311,0.00004437,-0.00012582,0.00021030,-0.00000840, -0.00006295,-0.00007187,0.00013214,0.00002167,-0.00025143,-0.00018486, 0.00012594,-0.00019596,0.00026634,0.00050232,0.14520968,-0.09783860,0. 19343338,0.00176285,-0.00013523,-0.00116724,-0.00014645,-0.00011605,0. 00025864,0.00009140,-0.00001119,-0.00006766,-0.05535357,-0.03363251,0. 09577889,0.00003922,-0.00055619,0.00031243,0.00014258,0.00050732,0.000 16093,-0.00006616,0.00006922,-0.00018554,-0.00188012,0.00289048,-0.004 84945,-0.00013960,0.00008093,-0.00011898,-0.00018601,-0.00009989,0.000 06927,0.00000567,0.00013240,-0.00013205,0.00007780,0.00052226,-0.00011 753,0.00158036,0.01934919,-0.03531094,-0.00052939,0.00034373,-0.001478 13,-0.00034074,-0.00068485,-0.00004396,-0.01048221,0.00127181,-0.00023 894,0.00137909,0.00025366,-0.00208351,0.00275798,-0.00123163,0.0039498 9,0.00019300,-0.00011667,0.00017349,0.00064876,-0.00020015,0.00031965, -0.00032639,0.00019314,-0.00020821,0.00009663,-0.00005859,-0.00000335, -0.00021472,0.00014306,-0.00022746,0.00006339,-0.00005912,0.00015098,- 0.00031980,0.00009185,-0.00036886,-0.00617054,0.00423735,-0.00110585,- 0.00064480,-0.00003046,0.00106859,0.00024833,0.00003755,-0.00004500,0. 00000171,-0.00006122,0.00010083,-0.00056290,0.00031536,-0.00003218,0.0 0121139,0.00019515,-0.00182856,-0.00000219,0.00000271,0.00000852,0.000 00221,-0.00001078,-0.00001122,0.06540949,0.00192606,-0.00001480,-0.000 63445,-0.00034559,0.00007195,0.00000429,0.00032926,-0.00007753,-0.0002 7150,-0.01260015,-0.10016077,0.16115064,0.00029316,-0.00077645,0.00046 765,0.00001352,0.00076172,-0.00011715,0.00052096,0.00040464,-0.0002945 5,0.00080059,-0.00293372,-0.00212521,-0.00009773,0.00005635,-0.0000814 0,-0.00031015,0.00007813,-0.00007722,-0.00010193,-0.00036347,0.0002550 2,-0.00135125,-0.00054911,0.00078576,0.00332480,-0.01648804,0.02321215 ,-0.00042312,0.00198770,-0.00066074,-0.00036817,0.00003327,0.00024150, -0.00181847,0.00248593,-0.00209521,0.00083156,0.00022505,-0.00062571,0 .00114585,-0.00132802,0.00217754,0.00013392,-0.00007578,0.00008132,0.0 0020430,-0.00010557,-0.00003414,-0.00013394,0.00005070,-0.00007423,0.0 0004638,-0.00000360,-0.00005377,-0.00013559,0.00006347,-0.00014324,0.0 0016750,-0.00005337,-0.00008796,-0.00028865,0.00015622,0.00041717,0.00 160255,-0.00035915,-0.00095532,0.00020148,0.00023596,-0.00109755,-0.00 057999,0.00031146,0.00042645,0.00009351,0.00003751,-0.00023818,-0.0000 7885,0.00000672,-0.00003232,0.00045206,0.00027462,0.00019830,0.0000463 9,0.00005073,0.00002071,-0.00001778,-0.00000914,0.00000521,0.00608249, 0.11724984,-0.00269086,0.00072734,0.00144232,0.00019185,-0.00010185,-0 .00000847,-0.00030723,0.00009013,0.00027099,0.05979554,0.17809303,-0.3 5013743,0.00001029,-0.00002835,-0.00026806,0.00028709,-0.00012537,0.00 022129,-0.00039202,-0.00005969,-0.00007436,-0.00423831,-0.00231824,-0. 00167204,0.00014538,-0.00009121,0.00012152,-0.00013912,-0.00017121,0.0 0008123,0.00026310,0.00047864,-0.00029487,0.00196946,-0.00099712,0.002 08826,-0.00677258,0.00712191,-0.01072708,0.00182053,-0.00123566,0.0002 8302,-0.00023579,0.00049529,-0.00088341,0.00456598,-0.00279112,0.00674 918,-0.00163105,0.00021019,0.00079347,-0.00090558,0.00102890,-0.004860 55,-0.00019875,0.00012643,-0.00013978,-0.00031738,0.00002504,-0.000078 75,0.00021739,-0.00010510,0.00006579,-0.00003334,0.00000996,0.00006596 ,0.00017281,-0.00009292,0.00025617,-0.00023131,0.00004853,-0.00003501, 0.00035306,-0.00022910,-0.00009657,0.00030733,0.00022937,0.00045045,0. 00005221,-0.00009864,0.00020577,0.00030518,-0.00005063,-0.00025489,-0. 00006363,0.00000368,0.00010303,0.00014797,-0.00013039,0.00002743,-0.00 026529,0.00035331,0.00031463,-0.00002532,-0.00002177,-0.00000178,0.000 01281,0.00003554,-0.00001301,-0.05312491,-0.17959389,0.35772994,0.0009 8965,-0.00004240,0.00021923,0.00142359,0.00149328,-0.00228738,0.000128 02,-0.00005809,-0.00007168,-0.00760017,-0.00251374,0.00004025,0.000253 09,-0.00011419,0.00024005,0.00011170,0.00006956,-0.00002716,0.00002048 ,0.00001296,0.00002946,0.00046577,0.00021382,0.00077143,0.00000255,-0. 00000131,0.00000202,0.00006072,-0.00000151,0.00001983,-0.00003420,-0.0 0002435,0.00003555,0.00019787,0.00057925,-0.00021277,-0.01860214,0.016 39461,-0.00616267,-0.21588644,0.11994942,-0.04590675,0.00194642,-0.001 13147,0.00057102,0.00314793,-0.00351902,0.00144771,-0.00052825,-0.0001 8935,-0.00014251,0.00056882,0.00003545,0.00034774,-0.00000367,0.000002 00,-0.00000467,-0.00004278,0.00006443,0.00010275,0.00001870,-0.0000258 4,0.00001389,-0.00001608,0.00000211,0.00000304,0.00000855,-0.00000400, -0.00000077,-0.00000013,-0.00000287,-0.00000208,-0.00000288,0.00000647 ,0.00000609,0.00085403,0.00016485,-0.00050773,-0.00010785,0.00007844,0 .00023145,-0.00007666,0.00006765,-0.00014152,0.00009262,-0.00006735,0. 00000190,0.00020213,-0.00009324,0.00002792,-0.00216935,0.00018063,0.00 185073,0.00000960,0.00000783,-0.00000536,-0.00000747,-0.00001574,0.000 00162,0.00052931,-0.00049929,0.00134680,0.23241953,-0.00046460,0.00057 210,0.00001712,0.00127337,-0.00379140,0.00140131,0.00014578,-0.0000556 9,-0.00008920,-0.00615783,-0.00057059,0.00002588,0.00025812,0.00024651 ,0.00009249,0.00000673,0.00003705,0.00000044,0.00005659,0.00001133,0.0 0002673,-0.00028588,0.00009524,0.00149926,-0.00000174,0.00000119,-0.00 000141,0.00003005,0.00002666,-0.00001644,-0.00005129,-0.00005202,0.000 05267,-0.00009204,-0.00008782,-0.00025978,-0.01152857,0.01122632,-0.00 480239,0.12178800,-0.13654659,0.03703623,0.02050032,-0.01724545,0.0031 5251,0.00655955,-0.00525940,0.00094471,0.00038807,-0.00022092,0.000253 48,0.00024155,0.00046757,-0.00006106,0.00000323,-0.00000252,0.00000330 ,-0.00009688,-0.00002329,0.00012063,0.00002011,-0.00002903,0.00000286, -0.00000085,0.00000259,0.00001750,-0.00000548,0.00000379,-0.00000743,0 .00000174,-0.00000312,0.00000667,-0.00001076,0.00001614,-0.00002223,0. 00068915,0.00040107,-0.00032745,0.00001901,0.00000334,0.00005986,-0.00 008959,0.00003662,-0.00001592,0.00001000,-0.00004438,-0.00004052,0.000 32828,-0.00008745,-0.00009110,-0.00201571,0.00072644,0.00134759,0.0000 0799,-0.00000113,-0.00000520,-0.00000637,-0.00001132,-0.00000054,0.000 06384,-0.00051272,0.00067873,-0.12964066,0.15249288,0.00045796,-0.0000 1450,0.00011943,-0.00118330,0.00192070,-0.00070988,-0.00016577,0.00006 719,0.00009559,0.00212755,0.00036426,0.00096925,0.00015302,0.00006134, -0.00002536,-0.00002552,0.00000849,-0.00005856,0.00006346,0.00002169,0 .00000150,0.00188412,0.00265551,-0.00583025,-0.00001335,0.00000879,-0. 00001171,0.00001315,0.00003021,-0.00001005,-0.00001430,-0.00006001,0.0 0005971,-0.00052287,-0.00010524,0.00001314,0.00255679,-0.00363097,0.00 043331,-0.04389185,0.03504039,-0.06118262,0.01726376,-0.01375699,0.003 78573,-0.02801270,0.01813128,-0.00886460,-0.00039987,0.00007837,-0.000 28040,-0.00121536,0.00003670,-0.00015558,0.00001612,-0.00001222,0.0000 1398,0.00033120,-0.00007754,-0.00047003,-0.00014769,0.00008900,-0.0000 5008,0.00003551,-0.00000330,-0.00005483,-0.00001411,0.00000671,-0.0000 1054,0.00000613,0.00000417,0.00000562,0.00000353,-0.00000822,0.0000256 0,0.00001944,-0.00032605,0.00038553,-0.00003877,0.00008227,-0.00012882 ,0.00013963,-0.00010729,0.00001648,-0.00004766,0.00008792,0.00003508,- 0.00024585,-0.00004394,-0.00005242,0.00216958,0.00009634,-0.00142016,0 .00000202,0.00000637,0.00000249,0.00000176,0.00001193,0.00000383,0.000 38578,0.00017619,-0.00046265,0.04854148,-0.03803807,0.07436277,0.00817 703,0.00233708,-0.01365353,-0.00000982,0.00002380,-0.00000028,0.000019 79,-0.00000515,-0.00001782,-0.00000842,-0.00031348,0.00038587,0.000014 95,0.00002820,0.00001247,-0.00000757,0.00000211,-0.00000708,0.00001512 ,0.00000317,0.00000540,-0.00416952,0.00141240,0.00398912,0.00004319,-0 .00002992,0.00005028,0.00000736,0.00000700,-0.00000479,-0.00000941,-0. 00001401,0.00000912,0.00001244,-0.00006116,-0.00004178,-0.00038311,0.0 0012616,-0.00058588,0.00160287,0.00031132,0.00010110,0.00002699,0.0000 6732,0.00004699,-0.00476313,0.00307600,-0.00462745,-0.13213073,-0.0244 7465,0.13741298,-0.00077731,-0.00791148,0.02104736,-0.00001172,0.00002 011,-0.00007248,0.00057272,-0.00086661,-0.00018399,-0.00043955,0.00040 374,0.00048109,0.00028469,-0.00008897,-0.00029665,0.00006034,-0.000074 60,0.00006028,0.00009644,0.00003026,-0.00004033,-0.00002569,0.00004916 ,0.00000969,0.00016166,0.00005573,0.00007136,-0.00001851,0.00002513,-0 .00002810,-0.00002176,-0.00000591,-0.00000136,0.00001332,-0.00000047,- 0.00001216,-0.00000437,-0.00000595,0.00000849,0.00001630,-0.00001933,- 0.00000615,0.00000083,-0.00000009,-0.00000024,-0.00000055,-0.00000186, 0.00000004,0.00036822,0.00027404,-0.00030729,0.00006851,-0.00012242,0. 00018656,0.13137931,-0.00575119,-0.00328719,0.00616958,-0.00002381,-0. 00000982,0.00003134,0.00000651,-0.00000158,-0.00000720,-0.00001585,0.0 0011299,-0.00026053,-0.00000341,-0.00001303,0.00002679,0.00000081,0.00 000162,-0.00000168,-0.00000028,-0.00000100,-0.00000116,0.00314268,0.00 585582,0.00100782,-0.00003283,-0.00000413,-0.00002574,-0.00000240,-0.0 0000148,0.00000046,-0.00000617,0.00000034,-0.00000265,-0.00001069,-0.0 0000941,-0.00007990,0.00011823,0.00012666,-0.00030610,0.00020398,0.002 02749,0.00077451,-0.00014544,-0.00036539,0.00051114,0.00160324,-0.0005 8052,0.00174348,-0.02571504,-0.03941743,0.05960311,0.00155692,0.001642 78,-0.00624049,0.00007852,0.00005220,0.00005278,-0.00135467,-0.0020651 7,-0.00104192,-0.00001868,0.00015566,0.00012533,0.00016184,-0.00046350 ,0.00001568,-0.00017495,0.00007702,0.00014554,0.00003735,0.00018967,-0 .00020456,0.00030069,-0.00015474,0.00006905,0.00006786,0.00002488,0.00 003148,0.00000461,0.00001688,-0.00003247,-0.00001187,-0.00000833,0.000 00107,0.00000351,0.00000016,-0.00000756,-0.00000614,-0.00000005,0.0000 0322,0.00003351,-0.00000542,-0.00003601,-0.00000024,-0.00000008,0.0000 0016,-0.00000033,-0.00000001,0.00000067,-0.00021634,0.00001057,0.00024 308,-0.00012645,-0.00001059,-0.00010349,0.02590964,0.03517936,0.007675 65,0.00103788,-0.01073220,-0.00001509,0.00002509,-0.00000093,0.0000276 9,-0.00000772,-0.00002395,0.00005433,0.00005773,-0.00005696,0.00001451 ,0.00002404,0.00001865,-0.00001238,0.00000864,-0.00000984,0.00002463,0 .00000607,0.00000573,0.00064092,0.00186582,0.00197230,-0.00003566,0.00 001292,-0.00003636,0.00000676,0.00001106,-0.00000754,-0.00001410,-0.00 002378,0.00001520,-0.00001895,-0.00005002,-0.00005764,-0.00008775,-0.0 0010561,-0.00040599,0.00099216,0.00077771,0.00030866,0.00001472,-0.000 02566,0.00016989,-0.00232840,0.00129213,-0.00153463,0.13861215,0.05846 953,-0.26792517,-0.00096360,-0.00070026,0.00178543,0.00006581,-0.00000 019,0.00006549,-0.00003101,-0.00074996,-0.00098765,-0.00087627,0.00020 328,-0.00034099,0.00006295,-0.00018463,0.00008697,-0.00015758,0.000086 94,0.00001931,0.00005442,0.00005942,-0.00016026,0.00020762,-0.00011663 ,0.00006549,0.00010889,0.00004623,0.00005324,-0.00001230,0.00003022,-0 .00003614,-0.00003509,-0.00000118,0.00000715,0.00001344,-0.00000039,-0 .00001508,-0.00000781,-0.00000010,0.00000506,0.00002827,-0.00002387,-0 .00001331,0.00000175,0.00000075,-0.00000025,-0.00000089,-0.00000245,0. 00000026,-0.00010033,-0.00000878,0.00009584,0.00004896,-0.00012696,0.0 0010382,-0.14289957,-0.06238155,0.27807287,0.00022085,-0.00018526,0.00 008611,0.00000076,-0.00000370,0.00000207,-0.00000243,0.00000049,0.0000 0217,-0.00001266,-0.00002757,0.00002824,-0.00000170,-0.00000498,0.0000 0054,0.00000344,-0.00000266,-0.00000033,-0.00000462,-0.00000161,-0.000 00188,0.00014326,-0.00033061,0.00043486,-0.00017344,0.00001240,-0.0003 1612,-0.00000162,-0.00000261,0.00000181,0.00000150,0.00000512,-0.00000 275,0.00000374,0.00000215,-0.00000032,-0.00000140,0.00003013,-0.000021 22,0.00005267,0.00004361,0.00002817,-0.00000501,-0.00001769,0.00001307 ,-0.00012348,0.00005416,-0.00012285,-0.00031965,0.00004523,-0.00094663 ,-0.00125635,-0.00084158,-0.00101115,-0.00048908,0.00050820,0.00066070 ,-0.00073862,0.00173854,0.00097970,-0.25675017,0.09732241,0.09421365,- 0.01441402,0.00713098,0.00947868,0.00079070,0.00380070,-0.00287436,0.0 0030311,-0.00039067,-0.00022803,0.00217282,0.00186209,0.00090687,0.000 00139,-0.00000146,-0.00000222,0.00000062,-0.00000173,0.00000125,0.0000 0314,-0.00000071,-0.00000158,-0.00000125,0.00000006,0.00000135,0.00000 115,-0.00000058,-0.00000050,-0.00000220,0.00000182,0.00000039,-0.00000 065,0.00000007,0.00000038,0.00000007,0.00000059,0.00000022,0.00003319, 0.00003221,-0.00004223,-0.00000373,0.00000094,0.00000830,-0.00026460,0 .00033261,-0.00106419,0.27118542,-0.00001653,-0.00016878,0.00001542,-0 .00000063,0.00000148,-0.00000181,0.00000299,-0.00000087,-0.00000269,0. 00000828,0.00000074,-0.00000569,0.00000281,0.00000224,-0.00000095,-0.0 0000075,0.00000184,-0.00000328,0.00000278,0.00000264,-0.00000097,0.000 03703,-0.00010617,0.00017950,-0.00000354,-0.00021669,0.00018126,-0.000 00014,-0.00000034,0.00000015,-0.00000106,-0.00000315,0.00000222,-0.000 00198,-0.00000462,0.00000145,-0.00001233,0.00000008,-0.00000748,0.0000 0704,0.00004213,0.00002688,-0.00000039,0.00000943,-0.00000015,-0.00012 769,0.00002234,-0.00000985,0.00041436,0.00018759,-0.00023429,-0.001863 44,-0.00222901,-0.00057959,0.00063816,0.00030631,-0.00035851,-0.001721 74,0.00347943,0.00172261,0.09786208,-0.08039729,-0.03833340,0.01091199 ,-0.00126645,-0.00587699,0.00373003,0.00530827,0.00256293,-0.00030976, -0.00055368,0.00033782,0.00171318,0.00513319,0.00134222,0.00000553,0.0 0000138,0.00000309,-0.00000130,0.00000161,-0.00000260,-0.00000325,0.00 000073,0.00000203,0.00000126,-0.00000031,-0.00000154,-0.00000091,0.000 00002,0.00000084,0.00000108,-0.00000087,-0.00000023,-0.00000006,-0.000 00006,0.00000020,-0.00000019,-0.00000007,0.00000020,-0.00000812,-0.000 00054,0.00000576,-0.00000006,0.00000141,-0.00000670,-0.00004851,0.0008 6056,0.00052200,-0.10867042,0.07330532,-0.00023080,0.00017253,0.000058 68,-0.00000206,-0.00000781,0.00000815,-0.00001174,0.00000337,0.0000093 3,-0.00005518,-0.00001387,0.00002334,-0.00000865,-0.00001347,0.0000026 4,0.00000515,-0.00000423,0.00000639,-0.00001498,-0.00000608,-0.0000031 1,-0.00004107,0.00006323,0.00026364,-0.00001796,0.00003480,-0.00034415 ,-0.00000196,-0.00000579,0.00000478,0.00000524,0.00001471,-0.00000954, 0.00000824,0.00001550,-0.00000156,0.00005921,0.00002219,0.00002548,-0. 00005960,0.00000844,-0.00003621,-0.00000452,-0.00005247,0.00002472,-0. 00007205,-0.00005972,0.00020295,-0.00005566,0.00017599,-0.00068356,0.0 0051480,-0.00096325,0.00085484,-0.00090174,0.00040695,0.00064499,0.026 85903,-0.01176691,-0.00631615,0.09494678,-0.03832334,-0.10191538,-0.01 845850,0.00806482,0.01080126,-0.00244588,0.00244862,-0.00174468,-0.000 44488,0.00025695,-0.00084177,-0.00017523,0.00172358,-0.00555945,-0.000 02145,-0.00000622,-0.00001404,0.00000458,-0.00000819,0.00000867,0.0000 1297,-0.00000237,-0.00000552,-0.00000485,0.00000072,0.00000469,0.00000 247,-0.00000010,-0.00000238,-0.00000070,0.00000356,-0.00000179,-0.0000 0118,-0.00000062,0.00000010,0.00000054,0.00000104,-0.00000041,0.000068 78,-0.00000030,-0.00001413,-0.00000036,0.00000031,0.00000157,-0.001045 91,0.00008704,-0.00051642,-0.09990211,0.03921385,0.10440938,-0.0000502 9,0.00002356,-0.00003561,-0.00000009,0.00000302,-0.00000251,0.00000287 ,-0.00000086,-0.00000241,0.00001396,0.00001323,-0.00001841,0.00000161, 0.00000338,-0.00000050,-0.00000156,0.00000133,-0.00000179,0.00000310,0 .00000153,0.00000025,-0.00030808,0.00005814,-0.00035865,-0.00000821,0. 00029786,-0.00024546,0.00000110,0.00000119,-0.00000058,-0.00000109,-0. 00000343,0.00000232,-0.00000251,-0.00000305,0.00000037,-0.00000820,-0. 00001237,0.00000105,-0.00002557,0.00002373,0.00000462,0.00000296,0.000 01088,0.00000035,0.00005138,0.00003201,-0.00007650,0.00001564,0.000027 50,0.00004089,0.00072793,-0.00012328,-0.00067165,0.00019793,-0.0021544 0,0.00099679,-0.00150224,0.00470957,-0.00175500,0.00788622,0.00107587, -0.02229130,-0.06495740,0.00589913,0.05288232,-0.00169015,-0.00181274, 0.02688734,-0.00354415,0.00437711,0.00074115,-0.00066339,0.00008384,-0 .00024484,0.00000355,0.00000186,0.00000346,-0.00000122,0.00000188,-0.0 0000226,-0.00000328,0.00000079,0.00000147,0.00000130,-0.00000021,-0.00 000143,-0.00000097,0.00000014,0.00000068,0.00000096,-0.00000128,0.0000 0005,0.00000018,0.00000010,0.00000010,-0.00000015,-0.00000024,0.000000 03,-0.00002741,-0.00001387,0.00002275,0.00000326,0.00000300,-0.0000137 2,-0.00000941,-0.00001199,-0.00001169,0.00001829,-0.00213178,0.0000313 4,0.06386438,0.00006611,-0.00000229,0.00001038,0.00000029,-0.00000224, 0.00000111,-0.00000202,0.00000046,0.00000158,-0.00001077,-0.00001238,0 .00001306,-0.00000160,-0.00000352,0.00000018,0.00000180,-0.00000134,0. 00000009,-0.00000400,-0.00000105,-0.00000178,0.00013480,-0.00032096,0. 00009466,0.00020331,0.00042359,0.00014209,-0.00000054,-0.00000233,0.00 000207,0.00000123,0.00000385,-0.00000223,0.00000289,0.00000311,0.00000 051,0.00000716,0.00001255,-0.00000398,0.00002174,0.00001339,0.00000007 ,0.00000054,-0.00001129,0.00000867,-0.00011458,-0.00000401,0.00003999, -0.00003057,-0.00000609,-0.00003409,-0.00049219,0.00034922,0.00045466, -0.00187450,-0.00276092,-0.00104300,0.00490075,0.00505990,0.00218168,- 0.00286989,0.00313294,0.01298235,0.00606192,-0.04266497,0.01823284,0.0 0196206,0.00353040,-0.01139895,0.00411078,0.00379658,0.00012394,0.0002 3831,-0.00067648,-0.00000072,-0.00000205,-0.00000201,-0.00000275,0.000 00066,-0.00000160,0.00000151,0.00000239,-0.00000035,-0.00000092,-0.000 00096,0.00000001,0.00000100,0.00000069,-0.00000027,-0.00000050,-0.0000 0124,0.00000121,0.00000046,-0.00000058,-0.00000018,0.00000033,0.000000 04,0.00000041,0.00000007,0.00002080,0.00001116,-0.00001822,0.00000184, 0.00000003,0.00000718,0.00001070,-0.00001445,-0.00000897,-0.00219549,- 0.00319566,-0.00074774,-0.00997298,0.03350894,-0.00005886,0.00006149,- 0.00010943,-0.00000023,0.00000561,-0.00000466,0.00000666,-0.00000176,- 0.00000564,0.00002374,0.00002653,-0.00003184,0.00000517,0.00000780,-0. 00000082,-0.00000384,0.00000421,-0.00000334,0.00000861,0.00000424,0.00 000138,-0.00027476,0.00010851,-0.00024115,0.00034763,-0.00013354,0.000 26866,0.00000098,0.00000289,-0.00000246,-0.00000307,-0.00000888,0.0000 0545,-0.00000654,-0.00000767,0.00000070,-0.00001617,-0.00002508,-0.000 00015,-0.00002224,0.00000451,0.00001625,0.00000631,0.00002415,-0.00000 918,0.00000072,0.00004084,-0.00007247,0.00003156,0.00000666,0.00000699 ,0.00066617,-0.00020978,-0.00033854,-0.00077015,-0.00017197,0.00012692 ,-0.00232853,0.00222331,0.00033955,0.00524287,-0.00015012,-0.01328444, 0.05389912,0.01792297,-0.33599493,-0.00071504,0.00158150,-0.00587380,0 .00190711,-0.00028570,0.00124719,-0.00038695,0.00001897,0.00053583,0.0 0000757,0.00000444,0.00000731,-0.00000226,0.00000417,-0.00000455,-0.00 000775,0.00000161,0.00000385,0.00000293,-0.00000042,-0.00000301,-0.000 00212,0.00000049,0.00000145,0.00000238,-0.00000275,-0.00000018,0.00000 072,0.00000011,-0.00000020,-0.00000027,-0.00000075,0.00000006,-0.00004 519,-0.00003056,0.00004409,0.00000237,0.00000169,-0.00001340,0.0000140 7,-0.00000938,-0.00001035,-0.00025513,-0.00065417,0.00085644,-0.057226 83,-0.02038949,0.35294070,-0.00009866,0.00004984,-0.00008897,0.0000017 3,0.00000400,-0.00000509,0.00000687,-0.00000224,-0.00000525,0.00003256 ,0.00001699,-0.00003160,0.00000409,0.00000688,-0.00000198,-0.00000267, 0.00000196,-0.00000372,0.00000812,0.00000283,0.00000159,-0.00000874,0. 00003382,-0.00005837,0.00034613,0.00006129,0.00029186,0.00000159,0.000 00364,-0.00000261,-0.00000267,-0.00000797,0.00000548,-0.00000556,-0.00 000758,0.00000187,-0.00002249,-0.00001749,-0.00000366,-0.00000480,-0.0 0001187,0.00001564,0.00000368,0.00002659,-0.00001197,-0.00001463,0.000 02800,-0.00000824,-0.00010562,0.00004125,-0.00023780,-0.00048778,0.000 06471,0.00091537,-0.00041875,-0.00156273,-0.00074714,0.00061569,0.0037 6581,-0.00275633,0.00023763,-0.00028207,-0.00059509,0.00231112,0.00161 670,0.00087825,-0.00040256,0.00171424,-0.00078404,-0.26678426,0.095853 44,0.09332989,-0.01280447,0.00660945,0.00925823,0.00000799,0.00000357, 0.00000715,-0.00000257,0.00000414,-0.00000509,-0.00000747,0.00000193,0 .00000337,0.00000247,-0.00000042,-0.00000262,-0.00000153,0.00000018,0. 00000099,0.00000012,-0.00000169,0.00000105,0.00000067,0.00000053,0.000 00009,-0.00000036,-0.00000042,0.00000031,-0.00005288,-0.00001744,0.000 04509,0.00000113,0.00000023,-0.00000743,0.00000695,0.00000442,0.000006 24,-0.00026546,-0.00040400,0.00001548,0.00006891,0.00029008,-0.0000246 7,0.27776752,0.00009129,-0.00002022,0.00011040,-0.00000199,-0.00000249 ,0.00000296,-0.00000428,0.00000117,0.00000267,-0.00002622,-0.00001201, 0.00001408,-0.00000274,-0.00000512,0.00000122,0.00000101,0.00000078,0. 00000154,-0.00000856,-0.00000026,-0.00000403,0.00003632,-0.00003110,0. 00011356,0.00017094,0.00047349,-0.00001934,-0.00000013,-0.00000580,0.0 0000542,0.00000216,0.00000684,-0.00000504,0.00000551,0.00000658,-0.000 00034,0.00001544,0.00001376,0.00000295,0.00000087,0.00000695,-0.000010 27,-0.00000282,-0.00001582,0.00000724,0.00003853,-0.00000508,-0.000011 71,-0.00002333,-0.00019403,0.00006142,0.00041706,-0.00003341,-0.000538 55,-0.00184469,-0.00293965,-0.00044436,0.00371572,0.00546890,0.0026938 5,-0.00029966,-0.00043976,0.00031159,0.00187385,0.00478239,0.00138454, -0.00260224,0.00380764,0.00216594,0.09601222,-0.07791166,-0.03550206,0 .01070811,-0.00052768,-0.00562546,-0.00000528,-0.00000306,-0.00000495, 0.00000137,-0.00000325,0.00000305,0.00000444,-0.00000076,-0.00000145,- 0.00000138,0.00000003,0.00000134,0.00000056,-0.00000020,-0.00000046,0. 00000078,0.00000097,-0.00000082,-0.00000104,-0.00000157,0.00000013,0.0 0000015,0.00000044,-0.00000036,0.00003463,0.00002719,-0.00003686,-0.00 000079,0.00000027,0.00000383,-0.00001201,0.00000306,-0.00000115,-0.000 40987,-0.00087454,-0.00017824,0.00005551,0.00062313,0.00016245,-0.1057 8768,0.07103675,-0.00008515,0.00000242,-0.00002567,0.00000185,0.000000 77,-0.00000210,0.00000246,-0.00000113,-0.00000132,0.00001865,0.0000013 1,-0.00001038,0.00000031,0.00000208,-0.00000135,-0.00000042,-0.0000010 5,-0.00000138,0.00000203,-0.00000012,0.00000052,0.00003740,-0.00003117 ,-0.00001978,-0.00029291,0.00024398,-0.00010342,0.00000153,0.00000176, -0.00000068,-0.00000063,-0.00000175,0.00000159,-0.00000081,-0.00000232 ,0.00000086,-0.00001232,-0.00000222,-0.00000279,-0.00000162,-0.0000041 2,0.00000572,-0.00000019,0.00001052,-0.00000451,0.00002547,0.00001471, -0.00000745,-0.00015967,0.00009428,-0.00022077,-0.00064481,0.00020215, 0.00077301,0.00107902,-0.00125270,0.00102075,-0.00234077,0.00259055,-0 .00217936,-0.00044021,0.00022717,-0.00055685,-0.00025013,0.00186679,-0 .00543647,0.02657699,-0.01115793,-0.00742527,0.09223865,-0.03486495,-0 .09882517,-0.01804564,0.00759659,0.01133278,0.00000314,0.00000078,0.00 000260,-0.00000120,0.00000166,-0.00000220,-0.00000229,0.00000079,0.000 00057,0.00000053,-0.00000009,-0.00000064,-0.00000007,-0.00000018,0.000 00009,-0.00000138,-0.00000005,0.00000113,0.00000013,0.00000040,0.00000 031,-0.00000018,0.00000008,0.00000018,-0.00002673,0.00000172,0.0000120 8,0.00000067,-0.00000015,-0.00000337,-0.00000131,0.00000536,0.00001249 ,-0.00001490,-0.00018684,0.00012963,0.00140152,-0.00052609,-0.00029229 ,-0.09916605,0.03601345,0.10099054,0.00070932,0.00005610,-0.00011680,0 .00000113,-0.00001453,0.00001210,-0.00002553,0.00000732,0.00001953,-0. 00008047,-0.00020214,0.00020939,-0.00001361,-0.00002295,0.00000197,0.0 0001041,-0.00001002,0.00001346,-0.00003241,-0.00001111,-0.00000629,-0. 00021724,-0.00034223,0.00055021,-0.00036008,0.00006683,0.00002540,-0.0 0000291,-0.00001438,0.00001136,0.00001118,0.00003142,-0.00002060,0.000 03558,0.00001835,-0.00000029,-0.00004121,0.00013931,-0.00004801,0.0000 1477,0.00002930,-0.00001379,-0.00001635,-0.00006912,0.00001886,-0.0006 2353,0.00018237,-0.00078925,0.00000862,0.00002462,-0.00007887,0.000011 31,-0.00177684,0.00090771,0.00055476,0.00021649,-0.00109130,-0.0005661 2,-0.00196491,0.02692522,-0.00348678,0.00442304,0.00110887,-0.00097874 ,0.00021666,-0.00022987,-0.00105467,0.00440766,-0.00207930,0.00730216, 0.00139891,-0.02242142,-0.06511087,0.00462498,0.05379463,-0.00000418,- 0.00002243,-0.00001962,0.00000757,-0.00001410,0.00001698,0.00002964,-0 .00000772,-0.00001552,-0.00000860,0.00000094,0.00000964,0.00000808,-0. 00000349,-0.00000282,-0.00001285,0.00000994,0.00000644,-0.00000279,-0. 00000243,-0.00000011,0.00000106,0.00000220,-0.00000081,0.00024265,0.00 044335,-0.00037102,0.00000656,-0.00001022,0.00002649,0.00007379,-0.000 04307,-0.00001877,-0.00010605,-0.00000936,0.00144067,-0.00005893,-0.00 046772,-0.00002400,0.00007035,-0.00215386,0.00009949,0.06368065,-0.000 22111,0.00013932,0.00025244,-0.00000805,0.00001154,-0.00000732,0.00002 302,-0.00000688,-0.00001934,-0.00012234,0.00023438,-0.00014069,0.00001 552,0.00001256,0.00000516,-0.00000834,0.00001589,-0.00001167,0.0000226 0,0.00001636,-0.00000399,0.00071453,-0.00011011,-0.00023611,0.00008914 ,-0.00024297,-0.00004118,-0.00000345,0.00000198,-0.00000290,-0.0000085 4,-0.00002349,0.00001353,-0.00003490,-0.00001477,0.00000256,0.00017855 ,-0.00015566,0.00004739,0.,0.00001615,0.00002586,-0.00000164,0.0000578 5,-0.00000493,0.00001836,-0.00025339,0.00028206,-0.00046614,0.00022626 ,-0.00002584,-0.00104845,-0.00271919,-0.00047465,0.00001714,0.00049935 ,0.00070879,0.00141832,0.00458590,-0.01132008,0.00431991,0.00380067,0. 00026593,0.00004119,-0.00063272,-0.00012133,0.00450856,0.00499869,0.00 192116,-0.00250647,0.00240680,0.01336452,0.00453636,-0.04225049,0.0173 9716,-0.00002268,0.00002375,0.00001771,-0.00000641,0.00000844,-0.00001 435,-0.00002827,0.00000830,0.00001757,0.00000805,-0.00000122,-0.000009 84,-0.00001102,0.00000496,0.00000242,0.00002341,-0.00001037,-0.0000148 9,0.00000123,0.00000011,0.00000023,-0.00000084,-0.00000164,0.00000017, 0.00019686,-0.00066580,0.00059243,-0.00000793,0.,-0.00002057,-0.000065 08,-0.00008521,-0.00002834,0.00015510,0.00035439,-0.00058488,-0.000457 04,-0.00079380,-0.00012332,-0.00208950,-0.00324174,-0.00084120,-0.0091 6570,0.03380648,-0.00024519,0.00002047,0.00005600,0.00000402,-0.000002 32,-0.00000167,-0.00000511,0.00000117,0.00000403,0.00007079,-0.0001627 8,0.00007553,0.00000067,-0.00000202,-0.00000153,0.00000178,0.00000326, 0.00000150,-0.00000705,0.00000037,-0.00000334,-0.00194373,0.00119005,- 0.00017572,-0.00020189,0.00008261,-0.00007760,-0.00000090,-0.00000531, 0.00000356,0.00000241,0.00000666,-0.00000460,0.00001898,-0.00000424,0. 00000927,-0.00011158,0.00003845,-0.00002221,0.00001509,0.00002975,0.00 000323,-0.00000708,0.00000138,0.00000416,-0.00002976,-0.00015415,0.000 27287,0.00019593,0.00002517,-0.00003581,-0.00058596,0.00012819,-0.0011 5715,0.00035245,-0.00001202,-0.00053769,0.00142444,0.00102928,-0.00710 317,0.00188667,-0.00007432,0.00106066,-0.00009680,-0.00015627,0.000535 11,-0.00216052,0.00209757,0.00054490,0.00475463,0.00025777,-0.01329438 ,0.05495556,0.01687652,-0.33598841,0.00001594,-0.00001142,-0.00000080, -0.00000043,-0.00000248,0.00000196,0.00000724,-0.00000161,-0.00000469, -0.00000117,-0.00000022,0.00000207,0.00000346,-0.00000215,0.00000036,- 0.00000942,0.00000371,0.00000729,-0.00000089,-0.00000113,0.00000008,0. 00000012,0.00000071,-0.00000026,-0.00010603,0.00032577,-0.00000594,0.0 0000502,0.00000333,-0.00000359,-0.00001972,-0.00000779,-0.00000705,-0. 00004875,0.00014847,-0.00035255,-0.00005280,-0.00012522,-0.00009568,-0 .00021951,-0.00068457,0.00084250,-0.05786481,-0.02085387,0.35546736,0. 00004325,-0.00001769,-0.00001195,-0.00136074,0.00104421,-0.00022178,0. 00013469,-0.00189820,-0.00139084,0.00105365,-0.00004155,-0.00154048,-0 .00001604,-0.00000601,-0.00001800,0.00005219,-0.00002612,0.00003912,-0 .00006168,-0.00002005,0.00001126,0.00017666,0.00012974,-0.00015895,-0. 00000537,0.00000290,-0.00000428,-0.00000110,-0.00002337,0.00001773,0.0 0003171,0.00007299,-0.00004902,0.00019556,0.00013979,-0.00025783,-0.00 201862,-0.00025321,-0.00244016,0.00003063,-0.00005397,0.00043776,0.000 02433,0.00005218,0.00001173,-0.00024428,-0.00001602,-0.00001090,0.0000 2126,0.00000167,-0.00004073,0.00005209,-0.00003001,0.00007385,0.000007 11,-0.00000420,0.00000559,0.00001523,-0.00000258,0.00000708,-0.0000073 8,0.00000387,-0.00000505,0.00000295,-0.00000153,-0.00000058,-0.0000065 2,0.00000401,-0.00000703,0.00000497,-0.00000233,0.00000178,-0.00001018 ,0.00000342,0.00000189,-0.01375027,0.01314228,-0.00959731,-0.20371210, 0.12868444,-0.08301627,0.00503922,-0.00170145,0.00293165,0.00161620,0. 00135514,0.00180206,-0.00029980,-0.00061481,0.00034521,0.00014280,0.00 210269,0.00409675,-0.00000255,-0.00000529,-0.00000269,0.00000307,-0.00 001810,-0.00000036,0.00037189,-0.00064439,-0.00003815,0.00010695,0.000 05068,-0.00003681,0.00001067,-0.00000131,-0.00000061,0.00000106,-0.000 00018,0.00000125,-0.00000057,0.00000059,-0.00000129,-0.00000108,0.0000 0120,-0.00000038,0.00000930,-0.00000807,0.00000371,0.21205014,0.000017 40,-0.00002771,0.00000999,0.00033752,0.00003746,0.00021903,-0.00185937 ,-0.00230674,-0.00171810,-0.00106997,-0.00035893,0.00220816,-0.0000607 4,0.00008243,0.00003691,-0.00000447,0.00000086,0.00001578,-0.00005428, -0.00000369,0.00000415,-0.00003530,-0.00001087,0.00003329,-0.00000014, -0.00000051,-0.00000033,-0.00002636,-0.00003002,-0.00000782,0.00004244 ,-0.00003192,0.00001436,0.00045245,0.00036694,-0.00067449,-0.00116911, -0.00360000,-0.00002640,0.00009076,-0.00004234,0.00056181,0.00002345,0 .00003690,0.00004512,-0.00013724,-0.00004545,0.00003429,-0.00001147,-0 .00000955,0.00002519,-0.00001862,-0.00000755,-0.00000606,0.00000010,0. 00000047,-0.00000024,-0.00000368,0.00000431,-0.00000304,0.00000130,-0. 00000130,0.00000147,-0.00000034,-0.00000005,-0.00000080,0.00000119,-0. 00000060,0.00000126,-0.00000067,0.00000003,-0.00000125,0.00000158,-0.0 0000299,0.00000410,0.00557038,-0.00100786,0.00187598,0.12892978,-0.135 09414,0.07297891,0.00704470,-0.00094503,0.00234492,0.00126837,0.003465 88,0.00246063,-0.00081433,-0.00053214,-0.00034572,0.00257729,0.0046603 6,0.00045290,-0.00000056,-0.00000134,0.00000013,0.00001602,-0.00000016 ,0.00000392,-0.00035275,-0.00013787,0.00003682,-0.00001176,-0.00001244 ,-0.00000573,0.00000458,0.00000800,0.00000714,0.00000025,0.00000026,-0 .00000073,0.00000026,0.00000006,0.00000005,0.00000074,0.,0.00000084,-0 .00000100,0.00000191,0.00000130,-0.14090006,0.13589195,-0.00008626,0.0 0001041,0.00006658,0.00175235,-0.00093526,0.00008371,-0.00146690,-0.00 167657,0.00283501,0.00124226,0.00025980,-0.00355563,0.00005420,0.00002 768,0.00005414,-0.00007578,0.00006490,-0.00005670,0.00007477,0.0000328 9,-0.00002045,-0.00022470,-0.00021723,0.00022633,0.00000982,-0.0000067 6,0.00000916,-0.00000746,0.00001378,-0.00001420,-0.00002156,-0.0001097 8,0.00008170,-0.00030151,0.00014032,-0.00024187,-0.00032532,-0.0013877 3,0.00008381,-0.00023474,0.00020349,0.00032518,0.00006096,-0.00000589, 0.00008771,0.00017414,-0.00002341,-0.00010236,-0.00003708,-0.00000848, 0.00009050,-0.00008631,0.00004938,-0.00008325,-0.00001360,0.00000909,- 0.00001134,-0.00002846,0.00000945,-0.00001342,0.00001366,-0.00000865,0 .00001241,-0.00000707,0.00000286,0.00000035,0.00001275,-0.00000753,0.0 0001222,-0.00000803,0.00000294,-0.00000307,0.00001675,-0.00000903,-0.0 0000501,0.01124379,-0.00999374,0.01263382,-0.08394689,0.07349883,-0.10 213957,-0.02088350,0.01608965,-0.00700114,0.00201862,0.00234219,-0.004 42438,0.00089195,-0.00066219,-0.00073272,0.00272397,0.00125715,-0.0014 1347,0.00000293,0.00000485,0.00000144,0.00000309,0.00002268,0.00000767 ,-0.00033468,0.00069328,-0.00047148,-0.00018332,-0.00012045,0.00007064 ,-0.00000500,0.00000580,0.00000717,-0.00000168,0.00000113,-0.00000263, 0.00000117,-0.00000078,0.00000271,0.00000188,-0.00000042,-0.00000005,- 0.00001204,0.00001659,-0.00000563,0.08905667,-0.08043488,0.10380789,0. 00000101,0.00000059,-0.00000145,-0.00070309,-0.00015333,0.00191634,0.0 0145390,-0.00301758,-0.00016507,0.00007190,-0.00005668,-0.00010059,0.0 0000265,-0.00000866,-0.00000618,0.00000072,-0.00000058,-0.00000117,0.0 0001241,0.00000076,0.00000801,0.00000301,0.00000575,0.00000221,0.00000 018,-0.00000029,0.00000031,0.00000332,0.00000667,-0.00000416,-0.000012 57,0.00000182,0.00000096,-0.00001993,-0.00000770,-0.00001772,-0.000091 46,-0.00003514,-0.00010533,-0.00001967,-0.00001062,0.00002113,0.000000 95,-0.00000219,-0.00000022,0.00000837,-0.00001416,-0.00001087,0.000000 36,-0.00000254,0.00000425,0.00000137,-0.00000093,0.00000332,-0.0000003 5,0.00000033,-0.00000040,-0.00000176,0.00000089,-0.00000046,0.00000067 ,-0.00000062,0.00000082,-0.00000043,0.00000017,-0.00000015,0.00000056, -0.00000031,0.00000035,-0.00000004,0.00000001,-0.00000028,0.00000039,- 0.00000040,0.00000055,-0.00116095,-0.00002815,0.00022880,-0.00218767,0 .00462502,-0.00069933,0.00664973,0.00601152,-0.02092574,-0.05571504,0. 00166819,0.03122868,0.00177251,-0.00883718,0.02412995,-0.00125096,0.00 432644,0.00181513,0.00000102,0.00000033,0.00000004,-0.00000376,-0.0000 1228,-0.00000534,0.00002917,-0.00003446,-0.00000261,0.00003878,0.00002 926,-0.00002488,0.00000097,0.00000008,0.00000073,-0.00000001,0.0000001 1,-0.00000020,0.00000008,0.,0.00000010,0.00000012,0.00000003,0.0000000 5,0.,0.00000008,0.00000019,0.00030364,0.00021322,-0.00097601,0.0507141 6,-0.00000111,-0.00000007,0.00000065,0.00036863,0.00026100,-0.00066250 ,-0.00282834,-0.00163683,-0.00165354,-0.00008413,-0.00008609,0.0000752 1,0.00000306,0.00000412,0.00000243,-0.00000624,-0.00000277,-0.00000114 ,0.00000567,-0.00000072,0.00000228,-0.00001661,-0.00000231,0.00001267, 0.00000029,-0.00000042,0.00000023,-0.00000242,0.00000642,-0.00000671,0 .00000005,-0.00001354,0.00000419,-0.00000454,-0.00001797,-0.00004295,- 0.00006798,-0.00019068,-0.00003875,-0.00000575,-0.00001804,0.00002605, -0.00001082,-0.00000681,-0.00000640,0.00000583,-0.00001538,0.00001281, -0.00000205,-0.00000265,0.00000618,-0.00000450,0.00000055,-0.00000614, -0.00000042,0.00000042,-0.00000037,-0.00000101,0.00000061,-0.00000027, 0.00000041,-0.00000045,0.00000043,-0.00000025,0.00000007,0.00000003,0. 00000045,-0.00000024,0.00000044,-0.00000036,0.00000004,-0.00000015,0.0 0000047,-0.00000054,-0.00000010,0.00012554,-0.00092869,-0.00067351,0.0 0493043,0.00179935,0.00206937,-0.00351578,-0.00040903,0.01687577,0.001 95312,-0.06594551,0.08682306,0.00013324,0.00527523,-0.00961866,0.00407 542,0.00471454,0.00091015,0.00000016,0.00000062,0.00000022,0.00000113, 0.00000815,-0.00000335,-0.00002758,0.00002786,-0.00001345,0.00000284,- 0.00000910,0.00000293,-0.00000020,0.00000131,0.00000094,0.,0.00000011, -0.00000010,0.00000007,0.00000004,0.00000009,0.00000015,0.00000009,0.0 0000006,-0.00000038,0.00000089,-0.00000018,-0.00021781,-0.00007825,0.0 0069670,-0.00264057,0.05985724,0.00000979,0.00000003,-0.00000888,0.000 50845,0.00014342,-0.00095312,-0.00065714,-0.00137155,0.00088779,0.0000 0287,0.00005753,-0.00019059,-0.00000803,-0.00001695,-0.00000410,0.0000 0704,-0.00001387,0.00001222,-0.00002607,-0.00001182,-0.00000470,0.0000 1367,0.00001974,-0.00002296,-0.00000216,0.00000132,-0.00000196,-0.0000 0808,-0.00000290,0.00000196,0.00002552,0.00002819,-0.00001250,0.000042 07,0.00001884,-0.00001850,-0.00009069,-0.00006660,0.00007816,0.0000031 6,-0.00002681,-0.00001064,0.00000625,0.00000090,-0.00000737,-0.0000262 4,0.00000513,0.00004205,0.00000284,0.00000354,-0.00001711,0.00000963,- 0.00000423,0.00000255,0.00000295,-0.00000188,0.00000259,0.00000772,-0. 00000304,0.00000370,-0.00000320,0.00000208,-0.00000345,0.00000187,-0.0 0000082,0.00000034,-0.00000302,0.00000181,-0.00000261,0.00000133,-0.00 000073,0.00000105,-0.00000361,0.00000176,-0.00000053,-0.00025898,-0.00 038455,0.00036989,-0.00149456,0.00253148,0.00083815,0.00503720,0.00187 757,-0.00927494,0.03038369,0.08729911,-0.31855995,-0.00029687,0.004509 14,-0.01000301,0.00250746,0.00050281,0.00204862,-0.00000224,-0.0000004 2,-0.00000053,0.00000746,0.00002240,0.00000233,-0.00000021,-0.00004647 ,0.00002840,-0.00000970,-0.00001705,0.00001435,-0.00000099,0.,-0.00000 173,0.00000029,-0.00000021,0.00000077,-0.00000021,0.00000018,-0.000000 54,-0.00000041,0.00000025,-0.00000003,0.00000184,-0.00000186,0.0000005 2,0.00020835,0.00000980,-0.00030427,-0.03498629,-0.09388543,0.33466447 ,0.00000466,0.00000101,-0.00000554,0.00016841,-0.00204525,-0.00135844, -0.00145899,0.00099970,-0.00022229,-0.00002481,-0.00003167,-0.00000160 ,-0.00000273,-0.00001360,0.00000232,0.00000821,-0.00000975,0.00001176, -0.00000908,-0.00001107,0.00000366,0.00000090,0.00000724,-0.00000871,- 0.00000133,0.00000074,-0.00000128,-0.00000502,-0.00000231,0.00000313,0 .00000192,0.00003578,-0.00002088,0.00001167,0.00006769,-0.00008763,0.0 0029069,-0.00006985,0.00026295,-0.00000807,-0.00000489,-0.00002037,0.0 0000644,-0.00000659,0.00000738,-0.00000272,0.00000838,0.00002454,0.000 00022,0.00000248,-0.00001121,0.00000568,-0.00000084,-0.00000139,0.0000 0183,-0.00000112,0.00000164,0.00000486,-0.00000205,0.00000260,-0.00000 199,0.00000124,-0.00000231,0.00000122,-0.00000054,0.00000028,-0.000001 89,0.00000112,-0.00000153,0.00000064,-0.00000042,0.00000069,-0.0000021 6,0.00000092,-0.00000055,0.00165233,0.00137283,0.00145783,-0.00031156, -0.00060561,0.00038960,0.00046914,0.00236376,0.00412746,-0.01275926,0. 01270137,-0.01117054,-0.20427442,0.12823605,-0.08036144,0.00398462,-0. 00119027,0.00314150,-0.00000086,-0.00000055,0.00000053,-0.00000359,-0. 00000016,-0.00001423,-0.00000042,-0.00006052,-0.00000353,-0.00000225,0 .00000053,0.00000899,-0.00000113,-0.00000021,-0.00000135,0.00000020,-0 .00000008,0.00000052,-0.00000010,0.00000014,-0.00000033,-0.00000021,0. 00000016,0.00000003,0.00000093,-0.00000063,0.00000016,-0.00002660,-0.0 0002220,-0.00007951,0.00010000,-0.00215843,-0.00088932,0.21217797,-0.0 0001116,-0.00000387,0.00001161,-0.00210486,-0.00235738,-0.00173961,0.0 0045923,-0.00016502,0.00007633,-0.00002532,-0.00018630,0.00019857,-0.0 0001163,0.00000843,-0.00000416,-0.00000764,0.00000437,0.00000008,0.000 02606,0.00000592,0.00001516,-0.00001495,-0.00001421,0.00001385,0.00000 093,-0.00000088,0.00000097,0.00000480,0.00000746,-0.00000702,-0.000025 07,-0.00000864,-0.00000202,-0.00002262,-0.00003076,-0.00004479,0.00040 488,0.00021005,-0.00030219,0.00005274,-0.00001253,0.00008282,-0.000022 92,-0.00001103,0.00001727,-0.00000991,-0.00001252,-0.00002616,-0.00000 237,-0.00000419,0.00001761,-0.00001150,0.00000518,-0.00000199,-0.00000 139,0.00000111,-0.00000127,-0.00000454,0.00000176,-0.00000198,0.000001 91,-0.00000141,0.00000219,-0.00000114,0.00000038,-0.00000017,0.0000017 9,-0.00000101,0.00000143,-0.00000081,0.00000022,-0.00000046,0.00000201 ,-0.00000125,0.,0.00105240,0.00335909,0.00278205,-0.00075142,-0.000554 27,-0.00034193,0.00263958,0.00545914,0.00058701,0.00386834,-0.00116291 ,0.00307033,0.12775941,-0.13283992,0.07158001,0.00827930,-0.00159566,0 .00212606,0.00000233,-0.00000050,0.00000038,-0.00000566,-0.00002283,-0 .00001650,0.00002759,-0.00003578,-0.00006800,-0.00002432,0.00000779,0. 00002096,0.00000131,0.00000140,0.00000191,-0.00000011,0.00000029,-0.00 000042,0.00000021,-0.00000004,0.00000034,0.00000033,-0.00000001,0.0000 0009,-0.00000114,0.00000182,-0.00000045,-0.00002194,-0.00009701,-0.000 01622,-0.00200900,-0.00262901,-0.00118073,-0.13952844,0.13266396,0.000 02365,0.00000256,-0.00002322,-0.00124553,-0.00179909,0.00264281,0.0012 4099,-0.00077445,0.00028421,-0.00012042,0.00037680,-0.00066939,-0.0000 1291,-0.00004378,-0.00000619,0.00003243,-0.00001768,0.00002265,-0.0000 3616,-0.00001949,-0.00000558,0.00003446,0.00002416,-0.00002454,-0.0000 0212,0.00000127,-0.00000200,-0.00001344,-0.00001597,0.00001332,0.00001 472,0.00006008,-0.00004047,0.00003561,0.00015599,0.00001758,-0.0009699 3,0.00041040,0.00078067,-0.00009336,-0.00005300,0.00001388,0.00003606, -0.00000476,-0.00001217,-0.00001243,0.00000323,0.00005632,0.00000559,0 .00000629,-0.00003409,0.00002082,-0.00000603,0.00000819,0.00000301,-0. 00000192,0.00000259,0.00001031,-0.00000367,0.00000462,-0.00000438,0.00 000265,-0.00000433,0.00000228,-0.00000100,0.00000020,-0.00000368,0.000 00215,-0.00000300,0.00000159,-0.00000076,0.00000089,-0.00000446,0.0000 0213,-0.00000013,0.00232724,0.00225700,-0.00500438,0.00079471,-0.00060 935,-0.00071500,0.00338767,0.00103716,-0.00097933,0.01305526,-0.010893 97,0.01143282,-0.07917281,0.07088572,-0.10189373,-0.02262314,0.0169461 6,-0.00665972,-0.00000274,-0.00000085,0.00000087,-0.00001231,0.0000003 9,-0.00001290,-0.00017713,-0.00005168,0.00004838,0.00002494,0.00003949 ,-0.00001652,-0.00000197,-0.00000109,-0.00000342,0.00000046,-0.0000002 1,0.00000089,-0.00000035,0.00000032,-0.00000069,-0.00000054,0.00000037 ,-0.00000014,0.00000287,-0.00000321,0.00000104,-0.00007855,-0.00001540 ,0.00005521,-0.00130578,-0.00093941,0.00039394,0.08485173,-0.07687052, 0.10042202,-0.00002545,-0.00000539,0.00005008,-0.00202011,-0.00022592, -0.00283229,0.00004147,-0.00000944,-0.00003048,0.00092235,-0.00026868, -0.00030832,-0.02787769,0.01294307,-0.01199913,-0.00192102,-0.00183551 ,0.00416466,-0.00077855,-0.00011164,-0.00046072,-0.00007936,-0.0002096 9,0.00005723,0.00000521,-0.00000293,0.00000441,-0.00122264,-0.00044780 ,-0.00085527,0.00190895,0.00150418,-0.00083670,-0.20553086,0.12040149, -0.04978477,-0.00029281,0.00214767,0.00092608,0.00003537,-0.00020878,- 0.00003453,0.00005499,0.00013558,0.00010476,0.00018280,0.00014266,-0.0 0000103,-0.00004282,0.00000675,0.00003313,0.00001950,0.00002653,-0.000 10672,-0.00000704,0.00000424,-0.00000613,-0.00001862,0.00000256,-0.000 00689,0.00000744,-0.00000450,0.00000572,-0.00000266,0.00000170,-0.0000 0046,0.00000679,-0.00000433,0.00000747,-0.00000367,0.00000253,-0.00000 365,0.00000881,-0.00000506,0.00000407,0.00011381,0.00023872,0.00004339 ,-0.00009275,-0.00000618,0.00001092,-0.00005388,0.00006143,-0.00002257 ,0.00005495,-0.00005737,-0.00002893,-0.00011020,0.00007951,0.00016489, 0.00041078,-0.00000461,0.00026958,-0.00008029,-0.00054224,-0.00004421, -0.00013711,-0.00028198,0.00054877,-0.00012245,0.00015184,0.00006925,- 0.00001092,-0.00058151,-0.00011536,0.00000051,0.00000274,0.00000202,-0 .00000071,0.00000043,-0.00000215,0.00000055,-0.00000056,0.00000128,0.0 0000123,-0.00000098,0.00000034,-0.00000484,0.00000367,-0.00000040,-0.0 0000076,-0.00001258,0.00000011,-0.00001101,-0.00001173,-0.00000629,0.0 0001640,0.00002275,-0.00000927,0.23061247,-0.00012030,-0.00003801,0.00 008528,-0.00046964,0.00038686,0.00206610,-0.00010542,0.00003398,0.0000 4375,0.00259378,-0.00683974,-0.00371779,-0.02148372,0.01180677,-0.0086 6378,-0.00269852,-0.00141905,0.00217373,0.00015432,0.00030324,-0.00012 557,-0.00033345,-0.00023682,0.00011150,0.00000711,-0.00000443,0.000006 55,-0.00139023,-0.00004828,-0.00082821,-0.00000021,0.00091488,-0.00031 722,0.12884814,-0.15125049,0.04528205,0.01743247,-0.01060524,0.0093560 4,0.00036820,0.00032753,0.00020637,-0.00022990,0.00015261,-0.00010546, 0.00036766,-0.00015960,0.00018159,-0.00005653,0.00000673,0.00012534,-0 .00008930,0.00006455,-0.00021391,-0.00000978,0.00000623,-0.00000757,-0 .00002260,-0.00000208,-0.00000391,0.00001093,-0.00000546,0.00000669,-0 .00000360,0.00000213,0.00000243,0.00000873,-0.00000533,0.00000969,-0.0 0000730,0.00000256,-0.00000137,0.00001382,-0.00000678,-0.00000775,-0.0 0054647,0.00075122,0.00085789,0.00026958,0.00011873,-0.00018257,0.0000 4085,-0.00012718,0.00012477,-0.00011007,0.00004313,0.00001804,-0.00020 553,0.00010884,-0.00006326,0.00153719,-0.00024459,-0.00135479,-0.00009 983,-0.00046656,-0.00013216,0.00013861,0.00007034,-0.00016907,0.000042 15,0.00102469,-0.00086913,-0.00084353,-0.00066920,-0.00026064,-0.00001 206,0.00001915,0.00000667,-0.00000192,0.00000058,-0.00000171,0.0000010 1,-0.00000106,0.00000224,0.00000152,-0.00000093,0.00000002,-0.00001462 ,0.00001637,-0.00000672,-0.00012588,-0.00001885,0.00017247,-0.00001900 ,0.00002443,0.00001553,-0.00000205,0.00000449,-0.00003319,-0.12932789, 0.16062408,0.00002916,-0.00001448,-0.00001574,-0.00288627,0.00082613,- 0.00066675,-0.00033370,0.00011053,0.00019927,0.00237658,-0.00585490,-0 .00128472,0.00227440,-0.00115229,0.00033465,-0.00151647,-0.00046613,0. 00015660,0.00013196,-0.00046511,0.00014578,0.00009218,0.00030751,0.000 05332,-0.00000078,0.00000052,-0.00000111,0.00032627,0.00036102,-0.0002 2731,0.00022374,0.00001184,0.00021492,-0.05486592,0.04488736,-0.069118 44,0.01483852,-0.01014731,0.00571196,-0.00006985,0.00062985,0.00035212 ,0.00005112,0.00010818,-0.00011809,-0.00025249,0.00003783,-0.00007027, 0.00002125,-0.00001948,-0.00005976,-0.00005364,-0.00001576,0.00015863, 0.00000124,-0.00000100,0.00000122,0.00000816,0.00000108,-0.00000678,-0 .00000544,0.00000256,0.00000062,-0.00000013,-0.00000042,-0.00000165,-0 .00000091,0.00000088,-0.00000192,0.00000056,0.00000021,0.00000241,0.00 000031,0.00000180,-0.00000625,-0.00017569,0.00015996,0.00093285,0.0000 5653,0.00013163,-0.00011907,0.00025878,-0.00020131,0.00002533,-0.00020 528,0.00000864,0.00005447,-0.00021860,0.00032599,0.00003921,0.00290318 ,-0.00131899,-0.00276597,-0.00004764,0.00004629,0.00006238,-0.00005565 ,0.00002316,0.00023746,0.00023240,-0.00013716,-0.00066282,-0.00031362, -0.00032158,0.00017267,-0.00000100,-0.00000408,0.00000053,0.00000099,0 .00000012,0.00000128,-0.00000060,0.00000064,-0.00000076,-0.00000051,0. 00000020,-0.00000031,0.00000042,0.00000047,-0.00000484,-0.00007956,-0. 00002342,0.00014777,-0.00003815,0.00001897,0.00003341,0.00000369,0.000 00243,-0.00004431,0.06040637,-0.04463533,0.07045516,-0.00022705,-0.000 11685,0.00019596,0.00003607,-0.00025324,-0.00098470,0.00012505,-0.0000 2340,-0.00009273,0.00042601,-0.00096124,0.00018884,-0.01178246,-0.0200 2710,0.03240288,0.00365263,0.00030953,0.00063874,-0.00224545,-0.002022 68,-0.00093327,-0.00010014,-0.00056367,0.00039306,-0.00000881,0.000004 94,-0.00000751,-0.00021857,-0.00096995,0.00119281,-0.00272455,0.003417 97,-0.00178780,-0.05161556,-0.00394364,0.02103366,-0.00038839,0.001204 65,0.00314566,0.00018306,-0.00037794,-0.00084736,-0.00015624,0.0000081 7,0.00008577,-0.00014826,-0.00081618,-0.00019927,-0.00014567,0.0000206 7,0.00000117,0.00011851,-0.00008204,-0.00034688,0.00001241,-0.00000783 ,0.00001238,0.00005832,-0.00001334,0.00005791,-0.00001336,0.00001184,- 0.00003164,0.00001438,-0.00000767,0.00000996,-0.00002029,0.00001338,-0 .00001214,0.00000093,-0.00000644,0.00000674,-0.00002101,0.00001196,-0. 00001632,0.00082461,-0.00004810,0.00029089,-0.00011535,-0.00002627,-0. 00007429,-0.00008532,0.00001411,0.00000313,0.00007935,-0.00003807,-0.0 0002750,0.00002890,0.00000915,0.00008427,-0.00071332,0.00019964,0.0005 6614,0.00006102,0.00004916,-0.00010118,-0.00001130,-0.00022185,0.00010 006,0.00006724,0.00054284,0.00013473,-0.00004928,0.00003759,-0.0000577 9,-0.00000572,0.00002154,0.00000291,0.00000057,-0.00000175,0.00000553, -0.00000026,0.00000064,-0.00000173,-0.00000256,0.00000206,-0.00000108, -0.00000018,0.00000770,-0.00000014,0.00002003,0.00000484,0.00002372,0. 00000625,-0.00000473,-0.00001209,-0.00000658,0.00000162,0.00000843,0.0 0598742,0.00643216,-0.02314191,0.05907802,0.00013894,-0.00013206,-0.00 002760,-0.00046791,0.00019372,0.00087416,0.00023672,-0.00004659,-0.000 24277,-0.00132877,0.00209227,0.00173661,-0.00774079,-0.01292926,0.0209 2016,0.00233393,0.00088156,0.00002839,-0.00108434,-0.00130776,-0.00024 055,0.00030043,-0.00097283,0.00073551,-0.00002930,0.00001834,-0.000026 62,0.00023681,-0.00055964,0.00036845,-0.00266452,0.00220360,-0.0011049 1,-0.00712536,-0.07061491,0.07531669,0.00269119,0.00643493,-0.02692510 ,0.00052492,0.00115164,0.00039695,0.00021878,-0.00003436,0.00004384,-0 .00237297,-0.00115130,-0.00060800,-0.00002821,0.00002129,-0.00020136,0 .00007072,-0.00023818,0.00035057,0.00004108,-0.00002717,0.00003594,0.0 0013714,-0.00003164,0.00007866,-0.00005637,0.00003247,-0.00004956,0.00 002430,-0.00001306,0.00000379,-0.00004585,0.00002978,-0.00004434,0.000 02045,-0.00001341,0.00001915,-0.00005965,0.00003641,-0.00002636,0.0000 1100,-0.00450761,-0.00191330,-0.00024785,0.00048472,-0.00075032,0.0000 1642,0.00039428,0.00015054,0.00016614,-0.00005432,-0.00023923,-0.00008 028,0.00008814,0.00021579,0.00108147,-0.00015716,-0.00083578,-0.000030 09,0.00001379,-0.00005151,0.00014351,0.00015118,-0.00002614,0.00059176 ,-0.00061268,-0.00028582,-0.00010948,-0.00001852,0.00005430,0.00001952 ,-0.00001473,-0.00000702,0.00000619,-0.00000299,0.00001154,-0.00000415 ,0.00000398,-0.00000873,-0.00000795,0.00000480,-0.00000250,0.00003265, -0.00002887,0.00000090,-0.00007177,-0.00016009,-0.00007120,-0.00000018 ,0.00000264,-0.00000851,-0.00002487,0.00001450,-0.00004893,-0.00367601 ,-0.00485027,0.01666363,0.01820689,0.08409899,-0.00003603,0.00002580,0 .00026706,-0.00032839,0.00002136,0.00008064,0.00028300,-0.00004890,-0. 00023858,-0.00037619,0.00081793,0.00224507,0.00068462,0.00184534,0.000 63956,-0.00126961,-0.00103655,0.00068584,-0.00017258,-0.00051002,0.000 35895,0.00064160,0.00111668,0.00031488,-0.00001876,0.00001144,-0.00001 676,0.00025311,0.00039022,0.00030885,-0.00057326,-0.00084053,0.0002370 3,0.03085643,0.08004295,-0.29720583,0.00022001,0.00461527,-0.01951006, 0.00059827,0.00059197,-0.00002064,0.00000521,-0.00011976,-0.00000194,- 0.00052697,0.00076007,0.00016736,-0.00003824,-0.00003711,-0.00030118,0 .00008239,-0.00003414,0.00017981,0.00002604,-0.00001673,0.00002321,0.0 0007861,-0.00002230,0.00003269,-0.00003478,0.00002057,-0.00003435,0.00 002008,-0.00000995,0.00000307,-0.00003151,0.00001841,-0.00002461,0.000 01198,-0.00000617,0.00000955,-0.00003375,0.00002240,-0.00001116,0.0004 0520,-0.00350888,-0.00085190,-0.00055281,0.00024599,-0.00043123,-0.000 11795,0.00029397,0.00003627,0.00018527,-0.00008817,-0.00014892,-0.0000 2309,0.00009830,0.00016879,0.00059406,-0.00012700,-0.00012871,0.000028 61,-0.00008506,-0.00009455,-0.00005641,-0.00002111,0.00001383,0.000500 25,-0.00079867,-0.00021175,-0.00001478,-0.00002712,-0.00004373,0.00000 593,0.00000744,0.00000574,0.00000451,-0.00000107,0.00000827,-0.0000023 0,0.00000227,-0.00000513,-0.00000478,0.00000316,-0.00000150,0.00001949 ,-0.00001527,-0.00000037,-0.00001122,-0.00008732,-0.00002889,0.0000034 5,-0.00000535,-0.00001796,-0.00001952,0.00001972,-0.00003494,0.0006201 5,0.00079194,-0.00434024,-0.03188725,-0.08438402,0.31783781,0.00000142 ,0.00002716,0.00000123,-0.00001809,0.00005506,-0.00001726,0.00003014,- 0.00000593,-0.00002782,-0.00048252,-0.00136791,-0.00041012,0.00001492, 0.00005129,0.00003783,-0.00003902,0.00001187,-0.00002332,0.00006424,0. 00001298,0.00001291,0.00020335,-0.00038302,-0.00000173,0.00000074,-0.0 0000146,0.00000070,0.00001862,0.00002925,-0.00001934,-0.00002812,-0.00 005553,0.00003516,-0.00005289,0.00020084,-0.00016039,-0.00049923,-0.00 022350,0.00052357,0.00205737,-0.00023401,0.00082565,-0.22674185,0.1254 3027,-0.03601085,-0.00001193,0.00034510,-0.00032910,0.00006837,0.00002 217,0.00003044,-0.00005627,-0.00011215,0.00016644,-0.00000145,0.000002 00,-0.00000214,-0.00002002,-0.00000579,-0.00002268,0.00000341,-0.00000 090,0.00000847,-0.00000385,0.00000156,-0.00000310,0.00000467,-0.000002 21,0.00000305,0.00000014,0.00000032,-0.00000438,0.00000185,-0.00000747 ,0.00001214,-0.00003729,0.00016853,0.00009245,-0.00005603,-0.00002120, -0.00000195,-0.00002454,0.00001108,0.00004373,-0.00000084,0.00001267,- 0.00002566,-0.00000111,0.00000220,-0.00002408,0.00005241,-0.00005947,0 .00004493,0.00000364,0.00000200,-0.00000004,-0.00000141,-0.00000386,0. 00000214,-0.00004538,0.00002209,-0.00034330,0.00078201,-0.00079102,-0. 00010525,0.00001560,-0.00000164,0.00001080,0.00000025,0.00000084,-0.00 000135,-0.00000007,0.00000011,0.00000012,0.00000100,0.00000023,0.00000 045,0.00000882,0.00000246,-0.00000412,-0.00000848,-0.00003376,0.000022 81,-0.00000058,-0.00000100,-0.00000355,-0.00000264,0.00000007,-0.00000 710,0.00005044,0.00008551,0.00004937,0.00001431,-0.00001288,0.00000157 ,0.24259703,0.00008472,-0.00001383,0.00008134,-0.00022792,-0.00009907, 0.00032077,-0.00000240,0.00001048,-0.00001106,-0.00065660,0.00214180,0 .00040491,-0.00005680,-0.00001131,-0.00000145,-0.00004037,0.00001380,- 0.00001188,0.00001744,0.00001063,-0.00001505,-0.00036853,0.00022330,0. 00022010,-0.00000585,0.00000318,-0.00000520,-0.00002216,0.00000181,-0. 00000237,-0.00001177,-0.00002428,0.00001172,-0.00006837,0.00015372,-0. 00004582,0.00295969,-0.00025552,0.00083116,0.02120633,-0.01743968,0.00 299395,0.12305199,-0.13276638,0.02644054,-0.00013989,-0.00005118,0.001 86047,-0.00019172,0.00011759,0.00002016,-0.00000063,0.00022720,-0.0004 7659,0.00000842,-0.00000563,0.00000935,0.00004461,-0.00003726,0.000023 65,-0.00001564,0.00001596,-0.00002682,0.00001523,-0.00000672,0.0000070 7,-0.00001511,0.00000891,-0.00000595,-0.00000013,-0.00000109,0.0000073 0,-0.00001117,0.00000494,-0.00001601,-0.00028702,-0.00001689,0.0000839 7,-0.00001201,-0.00009595,-0.00004191,0.00000742,-0.00000934,0.0001518 1,-0.00007307,0.00004417,-0.00000202,-0.00003099,0.00004255,-0.0001068 8,0.00034891,-0.00008649,-0.00023603,-0.00000050,-0.00000004,0.0000015 8,0.00000088,0.00000171,0.00000008,-0.00026521,-0.00026524,-0.00093638 ,-0.00063165,-0.00340395,-0.00400589,-0.00004619,-0.00000568,-0.000027 05,-0.00000045,-0.00000100,0.00000336,-0.00000069,0.00000007,-0.000001 21,-0.00000099,0.00000117,-0.00000053,-0.00000660,0.00000516,-0.000000 20,-0.00009222,-0.00002649,0.00007976,-0.00000816,0.00000565,-0.000001 23,-0.00000095,0.00000094,-0.00001217,-0.00003117,0.00020890,0.0000985 0,0.00001945,0.00000515,0.00001623,-0.13642466,0.14472131,0.00003043,0 .00007103,-0.00002623,-0.00008960,-0.00017332,0.00016394,0.00002680,-0 .00001314,-0.00000178,-0.00046686,0.00036615,-0.00033826,-0.00003946,0 .00000360,-0.00002534,-0.00000780,-0.00000635,0.00000790,-0.00000526,- 0.00000172,-0.00000840,-0.00012957,-0.00003525,0.00027792,0.00000319,- 0.00000174,0.00000229,-0.00001204,-0.00000523,0.00000190,0.00000252,0. 00001476,-0.00000056,0.00010087,0.00010962,-0.00001587,0.00046788,0.00 051900,0.00076806,0.01707475,-0.01220351,0.00166959,-0.03728620,0.0277 8108,-0.05668562,0.00135702,-0.00050265,0.00185893,-0.00008292,-0.0000 1316,0.00018632,-0.00002257,0.00027109,-0.00035881,-0.00000359,0.00000 132,-0.00000124,-0.00001285,-0.00003346,0.00002369,0.00000813,0.000004 54,-0.00000834,0.00000428,-0.00000194,0.00000822,-0.00000209,0.0000015 7,0.00000392,-0.00000349,0.00000196,0.00000157,0.00000409,0.00000147,- 0.00000294,-0.00014467,-0.00005036,-0.00009515,0.00000329,-0.00001633, 0.00011455,-0.00008252,0.00004498,-0.00008091,0.00007422,-0.00005284,- 0.00000385,-0.00005277,0.00001368,0.00016326,0.00018978,0.00009765,-0. 00020692,-0.00000110,-0.00000120,0.00000053,0.00000038,-0.00000160,-0. 00000099,-0.00034987,-0.00039034,-0.00034228,-0.00039993,-0.00347394,- 0.00216054,-0.00004344,-0.00002776,-0.00002408,-0.00000185,-0.00000053 ,-0.00000132,0.00000088,-0.00000130,0.00000140,0.00000116,-0.00000110, 0.00000079,-0.00001979,0.00000499,-0.00001080,0.00001143,0.00002016,0. 00002228,0.00000190,0.00000217,0.00000101,-0.00000505,-0.00000645,-0.0 0000391,-0.00000197,0.00009241,0.00003516,0.00001414,-0.00001495,-0.00 000109,0.04027258,-0.02498831,0.05801003,0.00016718,0.00008166,-0.0001 5450,0.00004639,-0.00004532,0.00000444,-0.00006537,0.00001888,0.000056 42,0.00000969,-0.00111201,-0.00026322,-0.00002863,-0.00003083,-0.00002 510,0.00004065,-0.00002853,0.00003104,-0.00005347,-0.00001673,-0.00000 990,-0.00018517,0.00030665,-0.00043794,-0.00000127,0.00000183,-0.00000 158,-0.00000230,-0.00002112,0.00001541,0.00004109,0.00006854,-0.000048 11,0.00007551,0.00023152,0.00012863,0.00022566,0.00099214,0.00023305,0 .00119101,0.00184384,-0.00042726,-0.23077733,-0.12022061,0.03986936,0. 00040815,-0.00002126,0.00068611,0.00006926,-0.00001190,-0.00013727,0.0 0004818,-0.00010005,0.00006969,0.00000176,-0.00000208,0.00000149,0.000 00451,-0.00000142,-0.00000756,-0.00000663,0.00000254,-0.00000280,0.000 00179,0.00000003,-0.00000234,-0.00000331,0.00000115,-0.00000203,0.0000 0151,0.00000249,-0.00000118,-0.00000181,0.00000142,0.00000519,-0.00001 526,0.00004546,-0.00009486,0.00003835,-0.00005258,0.00001736,0.0000692 5,-0.00001958,-0.00007483,-0.00000894,-0.00000471,0.00002743,0.0000196 6,-0.00001525,0.00001125,-0.00009402,0.00005394,0.00002065,-0.00000314 ,-0.00000162,-0.00000013,0.00000170,0.00000463,0.00000016,0.00011020,0 .00005438,0.00029490,0.00055719,-0.00025894,-0.00036878,-0.00000319,0. 00002630,-0.00000278,0.00000100,-0.00000062,0.00000149,-0.00000086,0.0 0000025,-0.00000120,-0.00000117,-0.00000009,-0.00000026,0.00000450,-0. 00000931,0.00000340,0.00003863,0.00000982,-0.00002978,0.00000040,-0.00 000195,0.00000545,0.00000254,-0.00000403,0.00000782,-0.00000038,-0.000 02301,-0.00000918,0.00001142,-0.00001164,-0.00002227,-0.01922813,-0.01 481394,0.00538453,0.24581803,0.00000707,0.00012673,-0.00021060,0.00009 705,-0.00005789,0.00001884,-0.00013533,0.00003676,0.00010743,-0.000096 05,0.00109991,0.00010210,-0.00025338,-0.00074151,-0.00035227,0.0001925 6,-0.00009346,0.00010816,-0.00032768,-0.00005952,-0.00007815,-0.000008 32,0.00062979,-0.00058047,0.00001070,-0.00000620,0.00000951,-0.0001182 7,-0.00016691,0.00011565,0.00015849,0.00027490,-0.00025170,-0.00123599 ,0.00005466,0.00074975,0.00243388,-0.00387505,-0.00344916,-0.02108724, -0.01502496,0.00402368,-0.11920674,-0.12556850,0.02697449,-0.00024008, 0.00002611,0.00139488,0.00021640,-0.00003999,-0.00008762,-0.00019303,- 0.00019247,0.00026579,-0.00001578,0.00000998,-0.00001506,-0.00005075,0 .00001825,-0.00008439,0.00001344,-0.00000523,0.00002819,-0.00001815,0. 00000666,-0.00001276,0.00002367,-0.00001294,0.00001461,-0.00000547,0.0 0000510,-0.00000765,0.00002299,-0.00000851,0.00001408,0.00011798,0.000 05336,-0.00074274,0.00015156,-0.00005641,0.00000357,0.00015069,-0.0000 5534,-0.00002895,-0.00008221,0.00002604,0.00007055,0.00006542,-0.00001 509,-0.00007771,-0.00020770,0.00015044,0.00000920,-0.00002307,-0.00000 158,0.00001042,0.00000471,0.00001450,0.00000011,-0.00002269,-0.0001542 8,0.00012304,0.00019917,0.00081040,0.00078358,-0.00000083,0.00000523,- 0.00000036,-0.00000110,0.00000083,-0.00000179,-0.00000009,-0.00000016, 0.00000156,0.00000193,-0.00000151,0.00000041,0.00000184,-0.00000194,-0 .00000083,-0.00001686,-0.00000187,-0.00000503,-0.00000593,-0.00000320, 0.00000870,0.00000685,-0.00000976,0.00002311,-0.00000457,-0.00000565,0 .00004283,-0.00003092,0.00002878,-0.00001550,0.01518271,0.01182740,-0. 00417830,0.13132015,0.13608265,-0.00005083,-0.00005254,-0.00018804,-0. 00010531,-0.00001473,0.00008604,0.00005340,-0.00001641,-0.00003589,0.0 0008992,-0.00006890,0.00001474,-0.00012242,-0.00052111,-0.00020165,0.0 0011772,-0.00004966,0.00006813,-0.00021622,-0.00003549,-0.00002860,0.0 0014162,0.00033958,-0.00028421,0.00001849,-0.00001156,0.00001686,-0.00 005740,-0.00010402,0.00007341,0.00007860,0.00015037,-0.00015498,-0.000 91040,-0.00013571,0.00051453,0.00081235,-0.00309314,-0.00288965,-0.017 55961,-0.01147792,0.00141964,0.04159750,0.02827601,-0.05624258,-0.0011 3968,-0.00084475,0.00062975,0.00015342,-0.00005476,0.00011165,-0.00016 236,-0.00009409,0.00020681,-0.00002628,0.00001760,-0.00002469,-0.00008 960,0.00003173,-0.00008363,0.00002989,-0.00001779,0.00004301,-0.000024 84,0.00000918,-0.00001163,0.00003433,-0.00002027,0.00002509,-0.0000091 5,0.00000867,-0.00001342,0.00003781,-0.00001843,0.00002202,0.00029367, 0.00046421,-0.00033595,-0.00010523,0.00024363,0.00017480,-0.00006476,0 .00000952,0.00013760,-0.00003864,0.00000394,-0.00002558,0.00002467,-0. 00003836,-0.00000296,0.00031810,-0.00011216,0.00013925,-0.00001274,-0. 00000299,0.00000497,0.00000686,-0.00000662,-0.00000451,0.00003811,-0.0 0002332,0.00024460,0.00028439,0.00077942,0.00058658,0.00002559,-0.0000 0789,0.00001266,-0.00000148,0.00000266,-0.00000748,0.00000144,-0.00000 134,0.00000411,0.00000404,-0.00000295,0.00000118,-0.00000755,0.0000031 4,0.00000056,-0.00001297,-0.00001573,-0.00003615,0.00000382,0.00000722 ,-0.00000103,-0.00000306,0.00000248,0.00000166,0.00001344,-0.00001590, 0.00001185,-0.00004545,0.00005279,0.00003015,-0.00494863,-0.00358117,0 .00011105,-0.04458318,-0.02607319,0.05951453,-0.00020215,0.00002567,-0 .00016010,-0.00023706,0.00008226,0.00019725,0.00013005,-0.00002639,-0. 00009991,-0.00021780,-0.00040762,0.00018117,0.00000371,0.00005585,0.00 001679,-0.00001117,0.00000417,-0.00000723,0.00002302,0.00000974,0.0000 1307,0.00018374,0.00017575,-0.00030942,0.00000617,-0.00000423,0.000006 03,0.00000809,0.00000744,-0.00001168,-0.00002005,-0.00003830,0.0000160 6,0.00003294,-0.00006636,0.00004942,-0.00002558,0.00016560,-0.00073247 ,-0.00110882,0.00040630,0.00020847,-0.04854510,0.00153945,-0.00303086, 0.00084028,0.00020380,-0.00002382,0.00027373,-0.00009170,-0.00003491,- 0.00018139,-0.00030382,0.00036016,-0.00000965,0.00000687,-0.00001011,- 0.00006303,0.00000257,-0.00005965,0.00001363,-0.00000890,0.00002866,-0 .00001654,0.00001059,-0.00000905,0.00001800,-0.00001011,0.00000659,-0. 00000188,0.00000201,-0.00000491,0.00001387,-0.00000429,0.00000849,-0.0 0011767,-0.00066222,-0.00013672,-0.00033745,0.00003255,0.00016100,-0.0 0015599,0.00001705,0.00021067,0.00000329,-0.00001837,-0.00004356,-0.00 004652,-0.00000997,-0.00006790,0.00038695,-0.00042786,-0.00001541,0.00 000219,-0.00000008,-0.00000026,0.00000106,-0.00001040,-0.00000023,0.00 015042,0.00018423,0.00014909,0.00012880,-0.00030135,0.00026666,0.00001 467,0.00005740,0.00001782,-0.00000029,0.00000059,-0.00000136,0.,-0.000 00037,0.00000096,0.00000133,-0.00000053,0.00000040,0.00000579,0.000000 16,0.00000108,-0.00002571,-0.00000770,-0.00002515,0.00000068,0.0000097 1,-0.00000690,-0.00000307,0.00001429,-0.00001216,0.00000637,-0.0000013 8,-0.00001421,-0.00000085,0.00003022,0.00002262,0.00136697,0.00679642, -0.02576698,0.00147517,-0.00699102,0.02611857,0.04623685,0.00048442,-0 .00010556,-0.00032559,-0.00001664,0.00003402,0.00003652,0.00023265,-0. 00008801,-0.00014067,-0.00004011,0.00002901,0.00030722,0.00003054,0.00 008003,0.00009652,-0.00001996,0.00001716,-0.00001301,0.00004654,0.0000 0668,0.00002030,-0.00056443,0.00013580,-0.00032456,-0.00003189,0.00001 997,-0.00002899,0.00002145,0.00002056,-0.00001714,-0.00004610,-0.00004 122,0.00003252,0.00027950,0.00001802,-0.00001131,0.00000520,0.00110953 ,0.00001782,-0.00004801,0.00675668,-0.02759863,0.00185273,-0.07052431, 0.07755452,-0.00078445,-0.00419191,-0.00130284,-0.00029946,0.00034131, -0.00063442,0.00043237,0.00030265,-0.00029914,0.00004549,-0.00002942,0 .00004356,0.00021834,-0.00002811,0.00012398,-0.00007374,0.00003241,-0. 00009405,0.00005301,-0.00003110,0.00001544,-0.00006776,0.00003736,-0.0 0003657,0.00001236,-0.00000841,0.00001769,-0.00005906,0.00002565,-0.00 003135,-0.00081490,-0.00102488,-0.00005235,-0.00036165,-0.00023993,0.0 0031969,-0.00032498,0.00013224,-0.00008106,0.00016191,-0.00008901,0.00 000380,-0.00008047,0.00001699,0.00025285,-0.00005732,-0.00078635,-0.00 001031,0.00000473,-0.00000029,-0.00000165,-0.00000013,-0.00001636,-0.0 0000339,0.00019992,0.00004000,-0.00028705,0.00017375,0.00148192,0.0007 2877,-0.00001753,0.00014612,0.00002853,0.00000672,-0.00000209,0.000017 27,-0.00000324,0.00000441,-0.00000816,-0.00000917,0.00000531,-0.000003 65,0.00001782,-0.00001602,-0.00000059,0.00004518,0.00003595,-0.0000068 6,0.00001535,0.00000689,-0.00001360,-0.00001310,0.00000041,-0.00001585 ,-0.00000105,-0.00001741,-0.00003200,0.00001239,0.00009248,0.00006727, -0.00193098,-0.00517445,0.01677356,0.00176152,-0.00512855,0.01611077,- 0.00044775,0.07661386,0.00007429,-0.00021303,-0.00013624,-0.00018461,- 0.00011817,0.00008177,0.00013796,-0.00004382,-0.00009578,-0.00042716,- 0.00034437,0.00016489,0.00000977,-0.00002180,0.00001801,0.00000656,-0. 00000738,0.00002089,-0.00003170,-0.00001219,0.00001267,0.00023644,-0.0 0054551,0.00048656,-0.00004429,0.00002747,-0.00004004,0.00000349,-0.00 001264,0.00000820,-0.00001486,0.00001773,-0.00001690,0.00003726,-0.000 03336,0.00003379,0.00048968,0.00087926,-0.00048210,-0.00008161,0.00479 621,-0.01756414,-0.00384273,0.07542390,-0.29562055,-0.00063895,-0.0032 8015,-0.00114370,-0.00035429,0.00038240,-0.00067617,0.00058235,0.00014 621,-0.00049457,0.00006266,-0.00003991,0.00005815,0.00025468,-0.000062 43,0.00016595,-0.00008902,0.00004849,-0.00011404,0.00006311,-0.0000312 2,0.00002077,-0.00008511,0.00004759,-0.00005343,0.00002081,-0.00001432 ,0.00002412,-0.00008516,0.00003614,-0.00003985,0.00032201,0.00080668,0 .00007207,-0.00004939,0.00050495,0.00031944,-0.00018957,0.00007641,0.0 0017270,0.00006332,-0.00007088,-0.00014905,-0.00005389,-0.00005759,0.0 0020285,0.00066968,0.00020087,0.00015894,0.00000025,-0.00000271,-0.000 00073,0.00000526,-0.00002123,-0.00000548,0.00031227,0.00014031,-0.0000 2673,0.00017642,0.00030180,0.00074101,-0.00001750,0.00012903,0.0000179 9,0.00000749,-0.00000309,0.00002138,-0.00000496,0.00000420,-0.00001139 ,-0.00001151,0.00000688,-0.00000402,0.00002963,-0.00002066,0.00000091, -0.00003113,-0.00004095,-0.00005771,0.00000729,0.00000719,-0.00000525, -0.00001136,0.00000138,-0.00001065,-0.00000986,-0.00002207,-0.00002389 ,0.00001052,0.00008680,0.00005159,0.00029872,0.00089138,-0.00302911,-0 .00016724,0.00125000,-0.00363464,0.00254397,-0.08119380,0.32058149\\-0 .00000016,-0.00000171,-0.00000113,-0.00000045,-0.00000176,-0.00000114, 0.00000140,0.00000037,0.00000059,0.00000040,0.00000030,0.00000028,-0.0 0000147,0.00000044,-0.00000020,-0.00000156,0.00000113,0.00000029,-0.00 000219,0.00000121,0.00000017,0.00000016,-0.00000028,-0.00000009,0.0000 0021,0.00000306,0.00000175,-0.00000199,0.00000163,0.00000042,-0.000001 78,0.00000050,-0.00000018,-0.00000104,-0.00000034,-0.00000042,0.000000 03,-0.00000042,-0.00000025,0.00000044,-0.00000117,-0.00000050,0.000001 53,-0.00000129,-0.00000036,0.00000041,-0.00000107,-0.00000046,-0.00000 014,-0.00000110,-0.00000063,0.00000025,-0.00000035,-0.00000034,0.00000 064,0.00000221,0.00000183,0.00000010,0.00000037,0.00000024,-0.00000030 ,0.00000044,0.00000014,-0.00000043,0.00000118,0.00000064,0.00000008,0. 00000182,0.00000095,0.00000065,0.00000171,0.00000094,0.00000054,0.0000 0102,0.00000073,0.00000035,-0.00000060,-0.00000027,0.00000074,-0.00000 001,0.00000016,0.00000097,-0.00000019,0.00000018,0.00000076,-0.0000008 5,-0.00000032,0.00000023,-0.00000136,-0.00000077,0.00000004,-0.0000012 6,-0.00000066,-0.00000222,0.00000225,0.00000074,-0.00000178,-0.0000000 4,-0.00000047,0.00000036,0.00000033,0.00000029,0.00000020,-0.00000169, -0.00000094,-0.00000039,-0.00000128,-0.00000078,-0.00000068,-0.0000000 5,-0.00000019,-0.00000057,0.00000113,0.00000056,0.00000104,0.00000215, 0.00000154,0.00000092,0.00000095,0.00000082,0.00000096,0.00000050,0.00 000053,0.00000088,-0.00000091,-0.00000031,0.00000001,-0.00000189,-0.00 000111,-0.00000129,-0.00000084,-0.00000083,-0.00000117,-0.00000022,-0. 00000045,0.00000182,-0.00000076,0.00000002,0.00000182,-0.00000180,-0.0 0000059,0.00000170,-0.00000148,-0.00000042\\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 8 hours 50 minutes 47.4 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 08:30:02 2023.