Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_opt_dmso.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-1307.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= 1309. 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 15-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=dmso) ---------------------------------------------------------------------- 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=21,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.01096 SCF Done: E(RB3LYP) = -1795.44376454 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93039 -24.72233 -24.71216 -19.15410 -14.42691 Alpha occ. eigenvalues -- -14.36236 -14.35698 -14.34516 -14.33107 -10.28362 Alpha occ. eigenvalues -- -10.27988 -10.27701 -10.27289 -10.25710 -10.24500 Alpha occ. eigenvalues -- -10.24188 -10.24017 -10.23998 -10.23672 -10.23339 Alpha occ. eigenvalues -- -10.22676 -10.22218 -10.22079 -10.21824 -10.21776 Alpha occ. eigenvalues -- -10.21160 -10.21100 -10.20938 -10.20828 -10.20594 Alpha occ. eigenvalues -- -10.18603 -7.99151 -5.95533 -5.95169 -5.94887 Alpha occ. eigenvalues -- -1.22906 -1.22459 -1.08106 -1.03919 -0.98352 Alpha occ. eigenvalues -- -0.91652 -0.90907 -0.88108 -0.87932 -0.84730 Alpha occ. eigenvalues -- -0.82652 -0.81412 -0.80193 -0.77882 -0.76827 Alpha occ. eigenvalues -- -0.75870 -0.74270 -0.73353 -0.67724 -0.66313 Alpha occ. eigenvalues -- -0.64748 -0.63482 -0.62993 -0.62749 -0.60801 Alpha occ. eigenvalues -- -0.59753 -0.59387 -0.56386 -0.56176 -0.54480 Alpha occ. eigenvalues -- -0.53965 -0.53669 -0.52319 -0.51672 -0.50041 Alpha occ. eigenvalues -- -0.49226 -0.48175 -0.47792 -0.47241 -0.46524 Alpha occ. eigenvalues -- -0.46356 -0.46144 -0.45187 -0.44469 -0.44246 Alpha occ. eigenvalues -- -0.43866 -0.43468 -0.43234 -0.42798 -0.42548 Alpha occ. eigenvalues -- -0.41918 -0.41016 -0.40464 -0.40287 -0.38606 Alpha occ. eigenvalues -- -0.38493 -0.38047 -0.38020 -0.37368 -0.36988 Alpha occ. eigenvalues -- -0.36525 -0.35849 -0.35469 -0.35042 -0.34346 Alpha occ. eigenvalues -- -0.33891 -0.33551 -0.30317 -0.30282 -0.29274 Alpha occ. eigenvalues -- -0.28821 -0.28695 -0.28496 -0.27347 -0.26851 Alpha occ. eigenvalues -- -0.26350 -0.24583 -0.23488 Alpha virt. eigenvalues -- -0.06813 -0.03762 -0.02505 -0.01893 -0.00605 Alpha virt. eigenvalues -- 0.00258 0.00643 0.02664 0.02887 0.04791 Alpha virt. eigenvalues -- 0.07493 0.08123 0.09293 0.09757 0.10071 Alpha virt. eigenvalues -- 0.11394 0.11884 0.12650 0.12827 0.13447 Alpha virt. eigenvalues -- 0.14365 0.14444 0.14692 0.15095 0.16109 Alpha virt. eigenvalues -- 0.16163 0.16566 0.17075 0.17194 0.17316 Alpha virt. eigenvalues -- 0.17766 0.18729 0.19120 0.19871 0.20506 Alpha virt. eigenvalues -- 0.21817 0.22070 0.22235 0.22760 0.23939 Alpha virt. eigenvalues -- 0.24217 0.25056 0.25851 0.26087 0.27005 Alpha virt. eigenvalues -- 0.28112 0.29442 0.29535 0.30328 0.30931 Alpha virt. eigenvalues -- 0.32030 0.32388 0.33243 0.34103 0.35617 Alpha virt. eigenvalues -- 0.36225 0.37833 0.38185 0.38992 0.39473 Alpha virt. eigenvalues -- 0.41885 0.42671 0.43643 0.45742 0.47003 Alpha virt. eigenvalues -- 0.47823 0.48394 0.49011 0.49707 0.50296 Alpha virt. eigenvalues -- 0.50742 0.51709 0.52105 0.52285 0.52865 Alpha virt. eigenvalues -- 0.53548 0.53680 0.54125 0.54867 0.55116 Alpha virt. eigenvalues -- 0.55614 0.56038 0.56343 0.57189 0.57338 Alpha virt. eigenvalues -- 0.57586 0.57781 0.58032 0.58651 0.58929 Alpha virt. eigenvalues -- 0.59059 0.59563 0.59789 0.60798 0.61284 Alpha virt. eigenvalues -- 0.62146 0.62450 0.63334 0.64252 0.64465 Alpha virt. eigenvalues -- 0.64739 0.64791 0.65131 0.66131 0.66995 Alpha virt. eigenvalues -- 0.68667 0.69071 0.69565 0.70336 0.71170 Alpha virt. eigenvalues -- 0.71407 0.72642 0.73106 0.74291 0.75428 Alpha virt. eigenvalues -- 0.76182 0.76335 0.77085 0.77226 0.77544 Alpha virt. eigenvalues -- 0.78255 0.78505 0.78609 0.79150 0.80352 Alpha virt. eigenvalues -- 0.80709 0.80881 0.81220 0.81659 0.82704 Alpha virt. eigenvalues -- 0.82775 0.83097 0.83768 0.84495 0.85166 Alpha virt. eigenvalues -- 0.85481 0.85941 0.86522 0.86897 0.87359 Alpha virt. eigenvalues -- 0.87742 0.88176 0.88945 0.89448 0.90517 Alpha virt. eigenvalues -- 0.91222 0.91344 0.92589 0.92843 0.93366 Alpha virt. eigenvalues -- 0.94381 0.95210 0.95600 0.96796 0.97256 Alpha virt. eigenvalues -- 0.98679 0.99140 1.00372 1.00954 1.01263 Alpha virt. eigenvalues -- 1.01815 1.03704 1.05647 1.07270 1.08480 Alpha virt. eigenvalues -- 1.09535 1.09989 1.10233 1.10814 1.12045 Alpha virt. eigenvalues -- 1.12939 1.13677 1.15417 1.15995 1.16667 Alpha virt. eigenvalues -- 1.18359 1.18994 1.19649 1.19972 1.21369 Alpha virt. eigenvalues -- 1.22047 1.22569 1.23838 1.26176 1.26828 Alpha virt. eigenvalues -- 1.27059 1.27634 1.28279 1.29769 1.30905 Alpha virt. eigenvalues -- 1.32626 1.32975 1.33594 1.34813 1.34932 Alpha virt. eigenvalues -- 1.35818 1.36106 1.36830 1.37408 1.37783 Alpha virt. eigenvalues -- 1.37974 1.38699 1.39683 1.39866 1.41540 Alpha virt. eigenvalues -- 1.42272 1.42667 1.43356 1.45021 1.46002 Alpha virt. eigenvalues -- 1.46330 1.47627 1.48686 1.49119 1.49582 Alpha virt. eigenvalues -- 1.50222 1.51308 1.52092 1.52621 1.53501 Alpha virt. eigenvalues -- 1.54524 1.56502 1.58373 1.59777 1.61603 Alpha virt. eigenvalues -- 1.63069 1.65502 1.66142 1.67223 1.68666 Alpha virt. eigenvalues -- 1.69122 1.72313 1.73926 1.74190 1.75178 Alpha virt. eigenvalues -- 1.76067 1.76675 1.77017 1.77996 1.78710 Alpha virt. eigenvalues -- 1.79517 1.79602 1.81139 1.81315 1.82057 Alpha virt. eigenvalues -- 1.82477 1.83323 1.83731 1.85084 1.85661 Alpha virt. eigenvalues -- 1.86186 1.87360 1.87745 1.88800 1.89873 Alpha virt. eigenvalues -- 1.90928 1.91042 1.92029 1.92486 1.92737 Alpha virt. eigenvalues -- 1.93099 1.93201 1.93651 1.94219 1.95529 Alpha virt. eigenvalues -- 1.95637 1.96043 1.96420 1.97249 1.97520 Alpha virt. eigenvalues -- 1.99465 2.00091 2.01574 2.01884 2.03966 Alpha virt. eigenvalues -- 2.04469 2.05559 2.05823 2.06084 2.06933 Alpha virt. eigenvalues -- 2.08429 2.08891 2.09603 2.10354 2.10553 Alpha virt. eigenvalues -- 2.10939 2.12611 2.13237 2.14213 2.14937 Alpha virt. eigenvalues -- 2.15678 2.17018 2.20012 2.21077 2.21945 Alpha virt. eigenvalues -- 2.22259 2.23407 2.23594 2.25424 2.25887 Alpha virt. eigenvalues -- 2.26527 2.27198 2.27997 2.28750 2.29232 Alpha virt. eigenvalues -- 2.29790 2.31199 2.31545 2.31903 2.32580 Alpha virt. eigenvalues -- 2.33732 2.34154 2.35217 2.35522 2.36279 Alpha virt. eigenvalues -- 2.38386 2.38692 2.39390 2.39663 2.40163 Alpha virt. eigenvalues -- 2.40449 2.41999 2.43267 2.44150 2.45245 Alpha virt. eigenvalues -- 2.46494 2.47966 2.48250 2.48863 2.49380 Alpha virt. eigenvalues -- 2.49761 2.50528 2.50795 2.52474 2.53196 Alpha virt. eigenvalues -- 2.54757 2.56262 2.56711 2.56981 2.58144 Alpha virt. eigenvalues -- 2.58373 2.59117 2.60462 2.61357 2.61984 Alpha virt. eigenvalues -- 2.62445 2.63829 2.64169 2.64550 2.65137 Alpha virt. eigenvalues -- 2.65368 2.67835 2.68060 2.69117 2.69480 Alpha virt. eigenvalues -- 2.70660 2.72223 2.73531 2.74501 2.74711 Alpha virt. eigenvalues -- 2.76255 2.77438 2.78728 2.80158 2.81147 Alpha virt. eigenvalues -- 2.81831 2.82764 2.83565 2.85542 2.87274 Alpha virt. eigenvalues -- 2.88284 2.89811 2.90533 2.92035 2.93103 Alpha virt. eigenvalues -- 2.94928 2.96116 3.00729 3.02517 3.04634 Alpha virt. eigenvalues -- 3.04703 3.05523 3.06747 3.07591 3.11279 Alpha virt. eigenvalues -- 3.12724 3.16493 3.16740 3.18534 3.20145 Alpha virt. eigenvalues -- 3.21864 3.24365 3.25136 3.28352 3.32150 Alpha virt. eigenvalues -- 3.34975 3.35257 3.37524 3.38631 3.44761 Alpha virt. eigenvalues -- 3.45857 3.46585 3.47147 3.48276 3.50142 Alpha virt. eigenvalues -- 3.51209 3.55315 3.56884 3.75505 3.77657 Alpha virt. eigenvalues -- 3.82024 3.94071 4.01390 4.03566 4.03852 Alpha virt. eigenvalues -- 4.07880 4.09404 4.11135 4.13057 4.13872 Alpha virt. eigenvalues -- 4.16778 4.20117 4.22297 4.24768 4.29280 Alpha virt. eigenvalues -- 4.31630 4.35920 4.38308 4.41204 4.42355 Alpha virt. eigenvalues -- 4.43051 4.45501 4.50971 4.61659 4.62518 Alpha virt. eigenvalues -- 4.66006 4.73590 4.83699 4.89109 5.26298 Alpha virt. eigenvalues -- 5.69625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339112 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101596 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.090921 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.235290 -0.002240 0.002886 5 N -0.000006 -0.000012 0.000000 -0.002240 6.670901 0.287394 6 N -0.000003 -0.000001 0.000000 0.002886 0.287394 6.796121 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075019 -0.065565 8 N -0.081036 0.000000 0.000000 -0.014183 -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 0.000307 -0.111062 0.465807 11 C 0.000000 -0.000013 0.000000 0.000632 0.386903 -0.101651 12 C 0.001220 -0.006747 0.000000 -0.056284 0.250870 -0.050711 13 C 0.001306 0.001563 -0.000029 0.225329 -0.048005 -0.002250 14 C -0.054767 -0.007206 0.000000 -0.044954 0.003516 0.000008 15 C 0.000492 -0.000124 0.000000 -0.005903 -0.000079 0.000000 16 C 0.298625 0.000254 0.000000 -0.009553 0.000098 -0.000044 17 C 0.306361 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075082 0.000000 0.000000 0.000427 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004048 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000272 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 -0.000192 -0.059663 0.003454 -0.045612 -0.003453 -0.000051 27 C 0.000003 0.002801 -0.038823 -0.008157 0.000914 0.000021 28 C 0.000000 -0.000045 0.289616 0.000740 -0.000009 0.000001 29 C 0.000000 0.002828 -0.043778 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042415 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278697 0.000106 0.002937 -0.000944 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005625 -0.049053 33 H 0.000000 -0.000064 0.000000 0.000023 -0.042838 0.003731 34 H 0.001036 0.000001 0.000000 0.278197 -0.000778 0.003281 35 H -0.002073 0.016411 0.000000 0.003513 0.000008 -0.000002 36 H -0.029780 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 0.000057 0.000000 0.000000 0.000103 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000849 0.016924 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001098 0.000000 0.000000 0.000000 43 H 0.000000 0.000021 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015251 0.000000 0.003271 -0.031439 0.003027 45 H -0.000663 0.000122 0.000000 -0.002173 -0.033663 0.005001 46 H 0.000127 -0.000005 0.000000 0.011782 -0.000001 0.000000 47 H 0.003009 -0.000002 0.000000 0.000163 0.000001 0.000000 48 H -0.000252 0.000046 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081036 0.000000 0.000000 0.000000 0.001220 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006747 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014183 0.000000 0.000307 0.000632 -0.056284 5 N -0.075019 -0.000020 0.000000 -0.111062 0.386903 0.250870 6 N -0.065565 -0.000041 0.000000 0.465807 -0.101651 -0.050711 7 N 6.754292 0.000000 0.000000 0.451883 0.505979 0.005806 8 N 0.000000 6.963351 0.000000 0.000000 -0.000003 -0.005123 9 N 0.000000 0.000000 6.733596 0.000000 0.000000 0.000000 10 C 0.451883 0.000000 0.000000 4.690148 -0.116121 0.008069 11 C 0.505979 -0.000003 0.000000 -0.116121 4.684647 -0.036812 12 C 0.005806 -0.005123 0.000000 0.008069 -0.036812 5.035941 13 C 0.000000 -0.003319 0.000000 0.000278 -0.003522 0.330403 14 C 0.000000 -0.056970 0.000000 0.000005 0.000103 -0.062224 15 C 0.000000 -0.005217 0.000000 0.000000 0.000000 0.004654 16 C 0.000000 0.405526 0.000000 0.000001 -0.000009 -0.007877 17 C 0.000000 -0.099124 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399794 0.000000 0.000000 0.000000 0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.557348 -0.022586 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022586 0.553652 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574737 -0.028496 -0.027040 47 H 0.000000 0.000000 -0.000003 -0.028496 0.582843 -0.027621 48 H -0.000001 -0.000006 -0.000005 -0.027040 -0.027621 0.577552 Mulliken charges: 1 1 S 0.288531 2 F -0.303210 3 F -0.302757 4 O -0.592959 5 N -0.256638 6 N -0.297889 7 N -0.502767 8 N -0.517162 9 N -0.532096 10 C 0.207291 11 C 0.280159 12 C -0.075593 13 C 0.269399 14 C -0.117998 15 C -0.311353 16 C 0.087071 17 C -0.341962 18 C 0.265310 19 C 0.256294 20 C 0.101571 21 C -0.132869 22 C -0.091713 23 C 0.093246 24 C -0.088130 25 C -0.123120 26 C -0.001869 27 C -0.163829 28 C 0.353773 29 C -0.145384 30 C -0.136903 31 C 0.312099 32 H 0.128562 33 H 0.156281 34 H 0.335977 35 H 0.133469 36 H 0.171774 37 H 0.122931 38 H 0.133437 39 H 0.132425 40 H 0.128409 41 H 0.135982 42 H 0.130989 43 H 0.134030 44 H 0.152219 45 H 0.151937 46 H 0.127089 47 H 0.121792 48 H 0.124156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288531 2 F -0.303210 3 F -0.302757 4 O -0.256982 5 N -0.256638 6 N -0.297889 7 N -0.502767 8 N -0.517162 9 N -0.532096 10 C 0.335853 11 C 0.436440 12 C 0.228563 13 C 0.269399 14 C 0.015471 15 C 0.061684 16 C 0.087071 17 C -0.170188 18 C 0.265310 19 C 0.256294 20 C 0.101571 21 C -0.009938 22 C 0.041724 23 C 0.093246 24 C 0.044295 25 C 0.005289 26 C -0.001869 27 C -0.027847 28 C 0.353773 29 C -0.014395 30 C -0.002873 31 C 0.312099 Electronic spatial extent (au): = 100098.0840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9773 Y= 1.0127 Z= -3.3271 Tot= 11.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.1727 YY= -187.7765 ZZ= -233.8188 XY= -88.8720 XZ= -84.0813 YZ= -7.1103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0832 YY= 19.4795 ZZ= -26.5628 XY= -88.8720 XZ= -84.0813 YZ= -7.1103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.0238 YYY= -4962.9423 ZZZ= -3910.7948 XYY= -923.4978 XXY= -1670.3227 XXZ= -1207.3708 XZZ= -950.1419 YZZ= -1559.1971 YYZ= -1185.3886 XYZ= -517.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4115.5154 YYYY= -91454.9769 ZZZZ= -59170.1372 XXXY= -2149.0206 XXXZ= -2779.0119 YYYX= -10888.0964 YYYZ= -26753.5137 ZZZX= -11983.6318 ZZZY= -23915.6619 XXYY= -16070.9962 XXZZ= -10863.0283 YYZZ= -21585.7351 XXYZ= -8416.3073 YYXZ= -4611.1553 ZZXY= -5062.2706 N-N= 3.103109969453D+03 E-N=-1.040703224403D+04 KE= 1.781552801059D+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 0.001264664 -0.000676836 0.000693614 2 9 0.001437417 -0.000558877 -0.000347656 3 9 0.003036590 -0.000949731 -0.001632775 4 8 0.002562005 -0.000880194 0.003830682 5 7 0.001746220 0.001963915 -0.001736350 6 7 0.000425696 0.001419592 -0.001495116 7 7 0.002696552 -0.000071005 0.001372803 8 7 0.002270849 0.000101936 -0.000693202 9 7 0.001233216 -0.000660164 0.001043330 10 6 0.003440104 0.000229961 0.002145475 11 6 -0.005755023 -0.002323154 -0.001044144 12 6 -0.003203432 -0.000708478 0.000027699 13 6 -0.002004468 0.000509560 -0.000703891 14 6 -0.000283509 0.000296840 -0.000049196 15 6 0.000050167 -0.000144236 -0.000574973 16 6 -0.001868383 0.000676563 0.000144296 17 6 -0.000500874 -0.000116221 0.000419472 18 6 -0.000507004 0.000379217 -0.000172098 19 6 -0.001887219 0.001078541 -0.001751389 20 6 -0.000322335 -0.000034933 -0.000240283 21 6 -0.001061695 0.000545194 0.001163768 22 6 -0.000467539 -0.000034933 0.001719806 23 6 -0.000320051 0.000169471 -0.000206657 24 6 0.001800222 -0.000538420 -0.001050544 25 6 0.000779671 -0.000134232 -0.000416944 26 6 -0.000117707 0.000232903 0.000220919 27 6 0.000808971 0.000058323 -0.000418407 28 6 -0.003933281 0.001177176 0.002303635 29 6 0.000477988 -0.000004619 -0.000646232 30 6 -0.000318583 0.000173632 -0.000085578 31 6 -0.000945477 0.000361114 0.000225013 32 1 0.000002886 -0.000043187 0.000085465 33 1 -0.000088944 -0.000383040 0.000693632 34 1 -0.001284890 -0.000458378 -0.002324277 35 1 0.000716240 -0.000348978 0.000192362 36 1 -0.000139518 0.000264164 -0.000398826 37 1 0.000686798 -0.000485510 -0.000082216 38 1 -0.000421168 0.000236659 -0.000568863 39 1 -0.000476444 0.000170633 -0.000277226 40 1 0.000194554 -0.000321012 0.000435650 41 1 -0.000306724 -0.000066149 -0.000407534 42 1 -0.000412007 0.000023441 0.000374683 43 1 0.000551082 -0.000272128 -0.000018382 44 1 0.000661517 -0.000603332 0.000403785 45 1 -0.000409720 0.000181702 -0.000718383 46 1 -0.000465011 0.000048599 0.000043881 47 1 0.000848047 0.000775063 -0.000112250 48 1 -0.000190448 -0.000256452 0.000633424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005755023 RMS 0.001204718 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 0.004772699 RMS 0.000738336 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=-8.52116234D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05274609 RMS(Int)= 0.00066879 Iteration 2 RMS(Cart)= 0.00107989 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00061 0.00000 -0.00208 -0.00207 3.31818 R2 3.26605 -0.00099 0.00000 -0.00318 -0.00318 3.26287 R3 2.58080 -0.00150 0.00000 -0.00288 -0.00288 2.57791 R4 2.54733 0.00356 0.00000 0.00641 0.00641 2.55374 R5 2.66511 0.00206 0.00000 0.00467 0.00467 2.66978 R6 1.84942 -0.00182 0.00000 -0.00352 -0.00352 1.84591 R7 2.57336 0.00149 0.00000 0.00247 0.00247 2.57583 R8 2.55869 -0.00283 0.00000 -0.00545 -0.00546 2.55323 R9 2.73958 0.00252 0.00000 0.00656 0.00656 2.74614 R10 2.50245 0.00042 0.00000 0.00074 0.00074 2.50319 R11 2.57662 0.00028 0.00000 0.00091 0.00091 2.57753 R12 2.49712 0.00477 0.00000 0.00791 0.00790 2.50503 R13 2.46442 0.00082 0.00000 0.00129 0.00130 2.46572 R14 2.61908 0.00050 0.00000 0.00114 0.00113 2.62022 R15 2.19877 0.00174 0.00000 0.00139 0.00139 2.20016 R16 2.04412 0.00004 0.00000 0.00012 0.00012 2.04424 R17 2.04361 -0.00061 0.00000 -0.00169 -0.00169 2.04192 R18 2.95592 -0.00042 0.00000 -0.00157 -0.00157 2.95435 R19 2.06339 -0.00097 0.00000 -0.00280 -0.00280 2.06059 R20 2.06193 -0.00067 0.00000 -0.00192 -0.00192 2.06001 R21 2.98092 -0.00134 0.00000 -0.00526 -0.00526 2.97565 R22 2.89483 0.00048 0.00000 0.00164 0.00164 2.89647 R23 2.91667 -0.00033 0.00000 -0.00118 -0.00118 2.91549 R24 2.85541 -0.00043 0.00000 -0.00137 -0.00137 2.85405 R25 2.06690 -0.00081 0.00000 -0.00235 -0.00235 2.06455 R26 2.06497 -0.00040 0.00000 -0.00116 -0.00116 2.06381 R27 2.06854 -0.00114 0.00000 -0.00332 -0.00332 2.06522 R28 2.06644 -0.00068 0.00000 -0.00196 -0.00196 2.06448 R29 2.59478 0.00015 0.00000 0.00029 0.00029 2.59507 R30 2.04153 -0.00031 0.00000 -0.00087 -0.00087 2.04066 R31 2.78536 -0.00031 0.00000 -0.00088 -0.00088 2.78448 R32 2.70801 -0.00105 0.00000 -0.00257 -0.00257 2.70544 R33 2.65684 0.00088 0.00000 0.00195 0.00195 2.65879 R34 2.65540 0.00109 0.00000 0.00241 0.00241 2.65781 R35 2.62297 -0.00055 0.00000 -0.00115 -0.00115 2.62182 R36 2.05158 -0.00079 0.00000 -0.00224 -0.00224 2.04935 R37 2.65617 0.00094 0.00000 0.00212 0.00212 2.65829 R38 2.05053 -0.00049 0.00000 -0.00139 -0.00139 2.04914 R39 2.65401 0.00077 0.00000 0.00172 0.00172 2.65573 R40 2.62538 -0.00065 0.00000 -0.00137 -0.00137 2.62400 R41 2.05057 -0.00037 0.00000 -0.00104 -0.00104 2.04953 R42 2.04823 -0.00041 0.00000 -0.00115 -0.00115 2.04708 R43 2.64475 0.00028 0.00000 0.00064 0.00064 2.64539 R44 2.64429 -0.00029 0.00000 -0.00061 -0.00061 2.64367 R45 2.62626 -0.00029 0.00000 -0.00060 -0.00060 2.62566 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00021 0.00000 -0.00045 -0.00045 2.62531 R48 2.63520 -0.00037 0.00000 -0.00082 -0.00082 2.63438 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04820 R50 2.62310 0.00001 0.00000 0.00002 0.00002 2.62312 R51 2.04993 -0.00055 0.00000 -0.00155 -0.00155 2.04838 A1 1.55686 0.00043 0.00000 0.00124 0.00125 1.55811 A2 1.86811 -0.00138 0.00000 -0.00859 -0.00859 1.85953 A3 1.90870 -0.00036 0.00000 -0.00233 -0.00234 1.90637 A4 2.10113 0.00172 0.00000 0.00732 0.00732 2.10846 A5 2.27278 -0.00136 0.00000 -0.00497 -0.00497 2.26781 A6 1.78377 0.00239 0.00000 0.00886 0.00887 1.79264 A7 1.78482 0.00108 0.00000 0.00632 0.00631 1.79114 A8 1.96765 -0.00110 0.00000 -0.00391 -0.00390 1.96375 A9 2.01550 -0.00256 0.00000 -0.01057 -0.01056 2.00494 A10 2.12060 0.00120 0.00000 0.00478 0.00477 2.12538 A11 2.14705 0.00136 0.00000 0.00580 0.00580 2.15285 A12 1.93197 -0.00055 0.00000 -0.00227 -0.00228 1.92970 A13 2.14624 -0.00021 0.00000 -0.00185 -0.00185 2.14440 A14 2.20494 0.00075 0.00000 0.00410 0.00410 2.20904 A15 1.97666 -0.00091 0.00000 -0.00386 -0.00386 1.97280 A16 1.90161 0.00002 0.00000 -0.00264 -0.00265 1.89896 A17 1.84991 0.00079 0.00000 0.00797 0.00798 1.85789 A18 1.92311 0.00038 0.00000 -0.00004 -0.00005 1.92305 A19 1.91395 0.00001 0.00000 0.00100 0.00100 1.91496 A20 1.89585 -0.00028 0.00000 -0.00218 -0.00218 1.89367 A21 1.92172 0.00014 0.00000 -0.00145 -0.00150 1.92022 A22 1.92211 -0.00082 0.00000 -0.00789 -0.00793 1.91418 A23 1.86406 0.00075 0.00000 0.01027 0.01029 1.87434 A24 1.91004 -0.00011 0.00000 -0.00476 -0.00478 1.90526 A25 1.91563 -0.00046 0.00000 -0.00075 -0.00074 1.91489 A26 1.92995 0.00053 0.00000 0.00489 0.00490 1.93485 A27 1.94793 0.00040 0.00000 0.00001 -0.00001 1.94792 A28 1.93787 -0.00154 0.00000 -0.01246 -0.01246 1.92541 A29 1.88237 0.00041 0.00000 0.00407 0.00408 1.88645 A30 1.91027 0.00076 0.00000 0.00208 0.00204 1.91231 A31 1.89765 -0.00036 0.00000 0.00238 0.00237 1.90002 A32 1.88612 0.00035 0.00000 0.00440 0.00440 1.89052 A33 1.92399 0.00019 0.00000 0.00171 0.00171 1.92570 A34 1.92724 -0.00036 0.00000 -0.00326 -0.00326 1.92398 A35 1.93097 0.00016 0.00000 0.00141 0.00141 1.93238 A36 1.89727 0.00000 0.00000 -0.00084 -0.00084 1.89643 A37 1.89421 0.00003 0.00000 0.00211 0.00210 1.89631 A38 1.88926 -0.00001 0.00000 -0.00113 -0.00113 1.88813 A39 1.97935 0.00032 0.00000 0.00150 0.00149 1.98084 A40 2.13042 0.00120 0.00000 0.00485 0.00481 2.13523 A41 2.17305 -0.00152 0.00000 -0.00599 -0.00603 2.16702 A42 1.93257 -0.00030 0.00000 -0.00158 -0.00158 1.93099 A43 2.10673 -0.00024 0.00000 -0.00158 -0.00158 2.10515 A44 2.24360 0.00054 0.00000 0.00324 0.00324 2.24683 A45 1.98827 0.00065 0.00000 0.00276 0.00276 1.99102 A46 2.08721 -0.00016 0.00000 -0.00071 -0.00071 2.08650 A47 2.20761 -0.00049 0.00000 -0.00201 -0.00201 2.20560 A48 2.11780 -0.00051 0.00000 -0.00208 -0.00208 2.11572 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00060 0.00000 0.00251 0.00251 2.07179 A51 2.11159 -0.00034 0.00000 -0.00137 -0.00137 2.11022 A52 2.09601 0.00044 0.00000 0.00237 0.00237 2.09838 A53 2.07542 -0.00010 0.00000 -0.00097 -0.00097 2.07446 A54 2.09440 -0.00062 0.00000 -0.00257 -0.00257 2.09183 A55 2.10054 -0.00026 0.00000 -0.00227 -0.00227 2.09827 A56 2.08821 0.00088 0.00000 0.00484 0.00484 2.09305 A57 2.09713 -0.00046 0.00000 -0.00196 -0.00196 2.09517 A58 2.10074 -0.00081 0.00000 -0.00333 -0.00333 2.09741 A59 2.08532 0.00127 0.00000 0.00528 0.00529 2.09060 A60 2.09591 -0.00091 0.00000 -0.00395 -0.00395 2.09196 A61 2.08823 0.00090 0.00000 0.00474 0.00474 2.09297 A62 2.09905 0.00001 0.00000 -0.00079 -0.00079 2.09825 A63 2.10982 -0.00001 0.00000 0.00010 0.00010 2.10992 A64 2.08094 0.00039 0.00000 0.00233 0.00233 2.08327 A65 2.09240 -0.00038 0.00000 -0.00244 -0.00244 2.08996 A66 2.10196 0.00128 0.00000 0.00504 0.00504 2.10700 A67 2.14143 -0.00088 0.00000 -0.00354 -0.00354 2.13788 A68 2.03966 -0.00040 0.00000 -0.00147 -0.00147 2.03820 A69 2.09578 -0.00020 0.00000 -0.00077 -0.00077 2.09501 A70 2.08856 0.00030 0.00000 0.00164 0.00164 2.09020 A71 2.09883 -0.00010 0.00000 -0.00084 -0.00084 2.09798 A72 2.07182 -0.00065 0.00000 -0.00261 -0.00262 2.06921 A73 2.07506 0.00009 0.00000 0.00035 0.00035 2.07541 A74 2.13630 0.00056 0.00000 0.00227 0.00227 2.13857 A75 2.06308 -0.00035 0.00000 -0.00160 -0.00160 2.06147 A76 2.09698 0.00058 0.00000 0.00331 0.00331 2.10029 A77 2.12313 -0.00023 0.00000 -0.00170 -0.00170 2.12143 A78 2.08072 -0.00004 0.00000 -0.00018 -0.00018 2.08054 A79 2.12286 -0.00026 0.00000 -0.00163 -0.00163 2.12123 A80 2.07960 0.00030 0.00000 0.00181 0.00181 2.08142 A81 2.08367 -0.00086 0.00000 -0.00344 -0.00345 2.08023 A82 2.04869 0.00043 0.00000 0.00168 0.00168 2.05036 A83 2.15083 0.00043 0.00000 0.00176 0.00176 2.15259 A84 3.13962 0.00012 0.00000 0.00690 0.00690 3.14652 A85 3.14442 -0.00014 0.00000 -0.00800 -0.00800 3.13642 D1 -0.00067 -0.00001 0.00000 -0.00231 -0.00232 -0.00299 D2 3.11304 0.00013 0.00000 0.01122 0.01127 3.12431 D3 0.00675 0.00001 0.00000 0.00137 0.00137 0.00813 D4 -3.11108 -0.00006 0.00000 -0.00192 -0.00192 -3.11300 D5 1.16727 0.00091 0.00000 0.06080 0.06081 1.22808 D6 -0.94057 0.00149 0.00000 0.07275 0.07273 -0.86784 D7 -3.03695 0.00086 0.00000 0.06514 0.06516 -2.97180 D8 0.00300 0.00001 0.00000 0.00014 0.00014 0.00314 D9 3.11201 -0.00002 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-3.13003 D28 0.01114 0.00001 0.00000 -0.00152 -0.00152 0.00962 D29 3.13872 0.00004 0.00000 0.00136 0.00137 3.14008 D30 0.87197 0.00098 0.00000 0.06317 0.06318 0.93514 D31 2.98704 -0.00002 0.00000 0.04942 0.04941 3.03645 D32 -1.17523 0.00027 0.00000 0.05196 0.05196 -1.12327 D33 3.00687 0.00065 0.00000 0.05699 0.05699 3.06386 D34 -1.16125 -0.00035 0.00000 0.04323 0.04323 -1.11802 D35 0.95967 -0.00006 0.00000 0.04577 0.04578 1.00545 D36 -1.19035 0.00055 0.00000 0.05490 0.05490 -1.13545 D37 0.92472 -0.00045 0.00000 0.04114 0.04114 0.96586 D38 3.04564 -0.00016 0.00000 0.04368 0.04369 3.08932 D39 -1.04384 -0.00046 0.00000 -0.01452 -0.01450 -1.05834 D40 1.09267 -0.00030 0.00000 -0.02073 -0.02070 1.07197 D41 -3.12714 -0.00051 0.00000 -0.02004 -0.02002 3.13602 D42 3.12451 -0.00003 0.00000 -0.00466 -0.00468 3.11983 D43 -1.02217 0.00013 0.00000 -0.01087 -0.01087 -1.03304 D44 1.04121 -0.00009 0.00000 -0.01018 -0.01020 1.03101 D45 1.01225 0.00028 0.00000 -0.00375 -0.00376 1.00849 D46 -3.13442 0.00044 0.00000 -0.00996 -0.00995 3.13881 D47 -1.07105 0.00022 0.00000 -0.00927 -0.00927 -1.08033 D48 -0.02489 -0.00007 0.00000 0.02661 0.02663 0.00174 D49 3.13503 -0.00009 0.00000 0.02460 0.02461 -3.12354 D50 2.05802 0.00028 0.00000 0.03044 0.03044 2.08847 D51 -1.06524 0.00025 0.00000 0.02843 0.02843 -1.03682 D52 -2.11622 0.00018 0.00000 0.02716 0.02715 -2.08908 D53 1.04369 0.00015 0.00000 0.02515 0.02513 1.06882 D54 1.00616 -0.00042 0.00000 0.00043 0.00042 1.00658 D55 3.10286 -0.00053 0.00000 -0.00161 -0.00162 3.10124 D56 -1.08912 -0.00068 0.00000 -0.00422 -0.00423 -1.09335 D57 -1.14610 0.00074 0.00000 0.01483 0.01484 -1.13126 D58 0.95060 0.00063 0.00000 0.01280 0.01280 0.96340 D59 3.04180 0.00048 0.00000 0.01018 0.01019 3.05199 D60 3.08040 0.00010 0.00000 0.00698 0.00698 3.08737 D61 -1.10609 -0.00002 0.00000 0.00494 0.00494 -1.10115 D62 0.98512 -0.00016 0.00000 0.00233 0.00232 0.98744 D63 2.36600 0.00005 0.00000 0.02396 0.02396 2.38995 D64 -0.80664 0.00025 0.00000 0.03918 0.03917 -0.76747 D65 -1.75899 0.00004 0.00000 0.01694 0.01695 -1.74205 D66 1.35155 0.00023 0.00000 0.03216 0.03216 1.38371 D67 0.30489 0.00023 0.00000 0.02350 0.02351 0.32840 D68 -2.86775 0.00043 0.00000 0.03872 0.03872 -2.82903 D69 -0.01140 -0.00002 0.00000 -0.00028 -0.00028 -0.01168 D70 -3.13784 -0.00006 0.00000 -0.00341 -0.00341 -3.14125 D71 3.10407 0.00005 0.00000 0.00325 0.00326 3.10733 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00398 -0.00398 2.88472 D74 -0.25710 -0.00002 0.00000 -0.00176 -0.00176 -0.25886 D75 -0.26883 -0.00001 0.00000 -0.00066 -0.00067 -0.26950 D76 2.86856 0.00003 0.00000 0.00156 0.00155 2.87011 D77 3.12638 0.00006 0.00000 0.00300 0.00300 3.12938 D78 -0.03512 0.00011 0.00000 0.00528 0.00528 -0.02984 D79 -0.01107 0.00002 0.00000 0.00081 0.00081 -0.01026 D80 3.11061 0.00007 0.00000 0.00310 0.00310 3.11371 D81 -3.12909 -0.00006 0.00000 -0.00329 -0.00329 -3.13238 D82 0.00616 -0.00012 0.00000 -0.00557 -0.00558 0.00058 D83 0.00842 -0.00003 0.00000 -0.00114 -0.00114 0.00728 D84 -3.13952 -0.00008 0.00000 -0.00342 -0.00342 3.14024 D85 0.00567 0.00001 0.00000 0.00043 0.00043 0.00610 D86 3.13801 0.00002 0.00000 0.00094 0.00093 3.13895 D87 -3.11624 -0.00005 0.00000 -0.00187 -0.00187 -3.11811 D88 0.01610 -0.00003 0.00000 -0.00136 -0.00136 0.01474 D89 3.14157 -0.00003 0.00000 -0.00145 -0.00145 3.14012 D90 0.00254 -0.00003 0.00000 -0.00136 -0.00136 0.00118 D91 0.00916 -0.00004 0.00000 -0.00191 -0.00192 0.00724 D92 -3.12987 -0.00004 0.00000 -0.00183 -0.00183 -3.13170 D93 3.13901 0.00002 0.00000 0.00112 0.00112 3.14013 D94 -0.00067 0.00006 0.00000 0.00300 0.00300 0.00233 D95 -0.00515 0.00002 0.00000 0.00104 0.00104 -0.00411 D96 3.13836 0.00006 0.00000 0.00291 0.00292 3.14127 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00019 D98 -3.13561 0.00005 0.00000 0.00250 0.00249 -3.13312 D99 3.13926 -0.00003 0.00000 -0.00166 -0.00166 3.13760 D100 0.00405 0.00001 0.00000 0.00062 0.00062 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00182 -0.00183 -3.12788 D102 0.00933 0.00012 0.00000 0.00461 0.00461 0.01395 D103 -0.00175 -0.00001 0.00000 0.00005 0.00005 -0.00170 D104 3.13364 0.00014 0.00000 0.00649 0.00649 3.14013 D105 -0.01417 0.00009 0.00000 0.00427 0.00426 -0.00991 D106 3.12518 0.00004 0.00000 0.00178 0.00177 3.12696 D107 -3.13805 0.00005 0.00000 0.00226 0.00225 -3.13580 D108 0.00130 0.00000 0.00000 -0.00024 -0.00023 0.00107 D109 -3.14020 -0.00003 0.00000 -0.00118 -0.00118 -3.14138 D110 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D111 0.00763 -0.00017 0.00000 -0.00767 -0.00766 -0.00003 D112 -3.13427 -0.00014 0.00000 -0.00643 -0.00643 -3.14071 D113 3.14145 0.00003 0.00000 0.00126 0.00126 -3.14048 D114 -0.00156 0.00004 0.00000 0.00179 0.00179 0.00023 D115 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D116 3.14035 0.00001 0.00000 0.00056 0.00056 3.14091 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00087 -0.00087 3.14127 D119 -3.14081 -0.00002 0.00000 -0.00074 -0.00074 -3.14155 D120 0.00199 -0.00003 0.00000 -0.00142 -0.00142 0.00057 D121 3.13930 -0.00005 0.00000 -0.00214 -0.00214 3.13716 D122 -0.00010 0.00001 0.00000 0.00031 0.00031 0.00022 D123 -0.00347 -0.00003 0.00000 -0.00148 -0.00148 -0.00495 D124 3.14032 0.00002 0.00000 0.00097 0.00097 3.14129 Item Value Threshold Converged? Maximum Force 0.004773 0.000002 NO RMS Force 0.000738 0.000001 NO Maximum Displacement 0.197652 0.000006 NO RMS Displacement 0.052807 0.000004 NO Predicted change in Energy=-4.478767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.006075 7.912379 6.676415 2 9 0 -1.972562 10.876424 2.815381 3 9 0 2.358938 9.342806 -0.099066 4 8 0 1.066590 8.380231 4.452233 5 7 0 1.121406 11.182476 5.106897 6 7 0 2.134511 10.891386 5.971098 7 7 0 2.727299 12.600924 4.606876 8 7 0 -0.499008 7.373008 6.486438 9 7 0 3.811994 4.301703 12.012272 10 6 0 3.067953 11.767835 5.631736 11 6 0 1.499915 12.201638 4.304686 12 6 0 -0.110255 10.411319 5.117196 13 6 0 -0.065412 9.174258 4.162307 14 6 0 -1.374980 8.322152 4.358433 15 6 0 -1.403637 7.099765 3.417574 16 6 0 -1.490253 7.860102 5.791686 17 6 0 -2.206028 7.226551 8.044202 18 6 0 -0.877507 7.012096 7.770582 19 6 0 3.014039 4.760410 11.299258 20 6 0 0.122900 6.441474 8.689673 21 6 0 -0.126010 6.347096 10.071233 22 6 0 0.814829 5.795451 10.928792 23 6 0 2.039527 5.328737 10.417801 24 6 0 2.303636 5.425354 9.040876 25 6 0 1.353127 5.976117 8.191582 26 6 0 0.066022 9.646551 2.710076 27 6 0 1.169077 9.272608 1.933480 28 6 0 1.281966 9.722293 0.623677 29 6 0 0.332265 10.545722 0.032021 30 6 0 -0.771300 10.928118 0.793139 31 6 0 -0.881360 10.476427 2.101065 32 1 0 4.020825 11.811502 6.141976 33 1 0 0.858682 12.614709 3.539337 34 1 0 0.897074 7.959580 5.317381 35 1 0 -2.232194 8.961085 4.133627 36 1 0 -2.753690 7.006710 8.948554 37 1 0 -1.055557 6.721923 10.485380 38 1 0 0.612402 5.730441 11.992103 39 1 0 3.247267 5.066482 8.644584 40 1 0 1.555441 6.042471 7.129446 41 1 0 1.931636 8.632980 2.356849 42 1 0 0.456369 10.876165 -0.992750 43 1 0 -1.545288 11.569319 0.387227 44 1 0 -0.937770 11.067068 4.844759 45 1 0 -0.257035 10.077778 6.144596 46 1 0 -0.525862 6.471757 3.584446 47 1 0 -2.300547 6.502781 3.600657 48 1 0 -1.412721 7.416849 2.372167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976072 0.000000 3 F 8.759945 5.441313 0.000000 4 O 4.663955 4.259895 4.828151 0.000000 5 N 5.494818 3.862299 5.658438 2.878223 0.000000 6 N 5.983108 5.179462 6.268602 3.123028 1.363070 7 N 7.690060 5.317147 5.735583 4.538295 2.200206 8 N 2.571458 5.284121 7.444248 2.757459 4.363590 9 N 9.380533 12.699245 13.198810 9.018082 10.112789 10 C 7.269781 5.842368 6.263032 4.107620 2.099320 11 C 6.657837 4.004038 5.320139 3.848726 1.351112 12 C 4.130573 2.997142 5.869245 2.439766 1.453196 13 C 4.069469 2.889429 4.905628 1.412786 2.516690 14 C 2.863814 3.043422 5.903658 2.444061 3.869573 15 C 3.721317 3.866453 5.617380 2.968523 5.089026 16 C 1.755903 4.264881 7.191359 2.932936 4.281106 17 C 1.726636 6.380959 9.572370 4.994321 5.945496 18 C 2.557051 6.378573 8.822593 4.082003 5.336942 19 C 8.218720 11.586543 12.302411 7.986076 9.119777 20 C 4.000907 7.652911 9.521530 4.754495 6.025811 21 C 4.719075 8.750539 10.889639 6.093364 7.041419 22 C 6.096179 9.970620 11.686815 6.977842 7.937789 23 C 6.792001 10.230859 11.261406 6.770984 7.957066 24 C 6.322104 9.314334 9.944247 5.596180 7.072363 25 C 5.004746 7.998547 9.004505 4.454728 6.056001 26 C 5.308200 2.383171 3.638819 2.374829 3.036058 27 C 6.463556 3.635914 2.356256 2.674128 3.704112 28 C 7.635361 4.089932 1.351383 4.062679 4.717751 29 C 7.888409 3.628869 2.360423 4.976632 5.175188 30 C 6.978671 2.352693 3.620447 4.822711 4.717578 31 C 5.658850 1.364172 4.077403 3.703585 3.680299 32 H 8.053950 6.918186 6.914256 4.832842 3.142243 33 H 6.847592 3.400249 5.118017 4.336751 2.139523 34 H 4.133253 4.796123 5.778258 0.976813 3.237543 35 H 2.857350 2.339595 6.256189 3.364651 4.138656 36 H 2.458973 7.293877 10.651560 6.057887 6.871079 37 H 4.441837 8.770955 11.426211 6.606992 7.318728 38 H 6.790490 10.833992 12.739542 8.004830 8.797149 39 H 7.146825 9.745852 9.773817 5.771662 7.378339 40 H 4.950679 7.377334 7.986815 3.587696 5.540644 41 H 6.599918 4.526152 2.591902 2.280970 3.836557 42 H 8.921247 4.516810 2.601851 6.020789 6.143435 43 H 7.420310 2.560976 4.520711 5.789340 5.434721 44 H 4.193438 2.285938 6.187307 3.375001 2.079000 45 H 3.539633 3.829431 6.809319 2.738201 2.048726 46 H 4.217479 4.699520 5.489376 2.632723 5.217492 47 H 3.456158 4.455669 6.592761 3.948115 5.989831 48 H 4.616371 3.532495 4.903235 3.376650 5.299104 6 7 8 9 10 6 N 0.000000 7 N 2.266058 0.000000 8 N 4.424927 6.424400 0.000000 9 N 9.095803 11.175576 7.651960 0.000000 10 C 1.324630 1.363972 5.724354 9.849261 0.000000 11 C 2.212782 1.325602 5.663162 11.276594 2.099522 12 C 2.449202 3.620292 3.355187 10.012667 3.493694 13 C 3.325645 4.442850 2.972219 10.019881 4.324794 14 C 4.638769 5.932816 2.489298 10.082160 5.764867 15 C 5.780602 6.981534 3.211065 10.435553 6.832899 16 C 4.728613 6.454991 1.304801 8.914690 6.006097 17 C 6.047235 8.064540 2.315598 7.779261 7.366012 18 C 5.230611 7.364690 1.386559 6.879649 6.538989 19 C 8.170173 10.312316 6.506182 1.164273 9.012642 20 C 5.589181 7.835238 2.471593 5.406264 6.811346 21 C 6.524693 8.781283 3.747316 4.843463 7.700321 22 C 7.231102 9.483597 4.893808 3.519689 8.294862 23 C 7.122166 9.334055 5.106743 2.595915 8.088638 24 C 6.271335 8.445629 4.263019 3.516664 7.241097 25 C 5.449860 7.656796 2.879102 4.842247 6.560293 26 C 4.057403 4.405514 4.444003 11.363562 4.695480 27 C 4.455880 4.544534 5.207726 11.544563 4.848607 28 C 5.539723 5.122634 6.562238 12.864055 5.696898 29 C 6.216126 5.557819 7.239933 13.950724 6.350934 30 C 5.937706 5.439032 6.717633 13.812490 6.233539 31 C 4.923904 4.880061 5.385990 12.585182 5.452564 32 H 2.105705 2.157064 6.344113 9.534205 1.081765 33 H 3.242074 2.152106 6.164751 12.231874 3.158514 34 H 3.248704 5.039505 1.913062 8.166907 4.394808 35 H 5.115709 6.170006 3.325905 10.968824 6.181727 36 H 6.917403 8.954699 3.358538 7.733798 8.219557 37 H 6.923849 9.133972 4.089645 5.646407 8.125418 38 H 8.074940 10.306207 5.851974 3.504153 9.106817 39 H 6.505018 8.563951 4.900228 3.499303 7.349662 40 H 5.018871 7.123897 2.530721 5.653697 6.108242 41 H 4.266656 4.630365 4.954701 10.748158 4.673695 42 H 7.163210 6.283926 8.314030 14.953740 7.176299 43 H 6.721617 6.093000 7.476904 14.719387 6.987580 44 H 3.276952 3.980205 4.066165 10.940917 4.142007 45 H 2.532104 4.199655 2.737003 9.184207 3.764952 46 H 5.683908 7.013922 3.038838 9.723907 6.719773 47 H 6.674473 7.967375 3.511491 10.628412 7.788894 48 H 6.132501 7.000595 4.214739 11.398833 7.045021 11 12 13 14 15 11 C 0.000000 12 C 2.541272 0.000000 13 C 3.411093 1.563376 0.000000 14 C 4.828905 2.557317 1.574648 0.000000 15 C 5.936892 3.940551 2.578564 1.542811 0.000000 16 C 5.477336 2.977925 2.532203 1.510296 2.494398 17 C 7.243582 4.806492 4.841994 3.933939 4.697402 18 C 6.678018 4.379937 4.284167 3.688698 4.385564 19 C 10.324170 8.939344 8.938744 8.951232 9.333241 20 C 7.369110 5.345711 5.291561 4.953811 5.527991 21 C 8.376894 6.407857 6.550719 6.172265 6.816892 22 C 9.240528 7.479081 7.614228 7.372184 7.939850 23 C 9.214018 7.651837 7.638718 7.572010 7.999693 24 C 8.306353 6.788371 6.592959 6.621853 6.940393 25 C 7.340751 5.591454 5.336236 5.257327 5.626143 26 C 3.335760 2.531831 1.532746 2.558828 3.024330 27 C 3.783026 3.615163 2.549766 3.640878 3.680032 28 C 4.443476 4.754446 3.825922 4.792511 4.679314 29 C 4.728756 5.106163 4.370163 5.155268 5.133220 30 C 4.371639 4.404717 3.863366 4.457220 4.684421 31 C 3.674611 3.113822 2.571018 3.159156 3.661668 32 H 3.143697 4.480682 5.250855 6.668681 7.684245 33 H 1.080539 2.878091 3.616455 4.907771 5.962174 34 H 4.402729 2.658159 1.932878 2.492644 3.105128 35 H 4.945613 2.751947 2.177432 1.092515 2.159572 36 H 8.163697 5.767010 5.901971 4.969954 5.694123 37 H 8.646311 6.581992 6.853873 6.340524 7.086452 38 H 10.087638 8.348484 8.580501 8.302985 8.914146 39 H 8.532198 7.230677 6.923761 7.094762 7.286067 40 H 6.776259 5.090238 4.608597 4.632799 4.863332 41 H 4.088493 3.866695 2.746063 3.877713 3.820985 42 H 5.559558 6.153746 5.453747 6.205802 6.096866 43 H 5.001956 5.076701 4.709307 5.132599 5.401849 44 H 2.742486 1.090417 2.193052 2.821743 4.241861 45 H 3.314050 1.090112 2.186902 2.742700 4.197607 46 H 6.119972 4.247611 2.801687 2.178077 1.092121 47 H 6.885938 4.730110 3.528182 2.177386 1.092867 48 H 5.925562 4.265965 2.847513 2.183174 1.092475 16 17 18 19 20 16 C 0.000000 17 C 2.446947 0.000000 18 C 2.238437 1.373254 0.000000 19 C 7.760804 6.627696 5.715398 0.000000 20 C 3.607367 2.541041 1.473483 4.242003 0.000000 21 C 4.739711 3.034596 2.509973 3.726329 1.406972 22 C 5.997169 4.415256 3.783981 2.458674 2.431000 23 C 6.345715 5.221151 4.283755 1.431655 2.810350 24 C 5.556872 4.957292 3.775059 2.459087 2.431348 25 C 4.170577 3.775301 2.495240 3.727495 1.406453 26 C 3.887121 6.282635 5.782674 10.312091 6.784640 27 C 4.894176 7.274517 6.585604 10.558485 7.399727 28 C 6.153151 8.570824 7.942717 11.899092 8.784504 29 C 6.611193 9.036308 8.592752 12.946520 9.583508 30 C 5.908899 8.266677 8.001951 12.757271 9.126052 31 C 4.564711 6.901978 6.644172 11.508855 7.790965 32 H 6.790305 7.963287 7.048427 8.793696 7.107868 33 H 5.761671 7.662800 7.232362 11.249531 8.073176 34 H 2.436019 4.195489 3.172548 7.106270 3.778405 35 H 2.124100 4.278070 4.342946 9.824200 5.714234 36 H 3.505762 1.079869 2.215335 6.621055 2.943006 37 H 4.849244 2.745466 2.736061 4.590375 2.166097 38 H 6.884895 5.076201 4.656576 2.681204 3.413388 39 H 6.195759 5.896167 4.643603 2.682419 3.413840 40 H 3.790730 4.048145 2.696380 4.599839 2.155385 41 H 4.909661 7.172468 6.310868 9.804850 6.941102 42 H 7.675581 10.103194 9.669863 13.965586 10.654905 43 H 6.555112 8.827540 8.702192 13.646286 9.899912 44 H 3.389180 5.156984 5.000688 9.851461 6.107742 45 H 2.561924 3.941645 3.525227 8.095979 4.454714 46 H 2.780191 4.825153 4.235488 8.658980 5.146373 47 H 2.701760 4.503095 4.435393 9.515731 5.636926 48 H 3.449000 5.730404 5.439960 10.312412 6.574221 21 22 23 24 25 21 C 0.000000 22 C 1.387407 0.000000 23 C 2.417998 1.406705 0.000000 24 C 2.795429 2.432641 1.405351 0.000000 25 C 2.420446 2.795482 2.417912 1.388563 0.000000 26 C 8.069071 9.107083 9.052473 7.931233 6.721282 27 C 8.744077 9.650479 9.396569 8.161107 7.075632 28 C 10.130679 11.037830 10.761138 9.505616 8.444648 29 C 10.891476 11.896956 11.747174 10.548173 9.407544 30 C 10.367506 11.471335 11.484247 10.380791 9.152730 31 C 9.008079 10.134957 10.207761 9.155245 7.895576 32 H 7.905380 8.329759 8.014641 7.220475 6.735668 33 H 9.105946 10.055259 10.089254 9.167424 8.121500 34 H 5.123076 6.014827 5.851565 4.718595 3.521809 35 H 6.820859 8.091962 8.422138 7.560175 6.183168 36 H 2.932610 4.257090 5.286701 5.299600 4.301288 37 H 1.084468 2.133848 3.394860 3.879672 3.408738 38 H 2.148315 1.084358 2.162516 3.415126 3.879818 39 H 3.879987 3.415517 2.161415 1.084563 2.149514 40 H 3.402085 3.878731 3.399564 2.143408 1.083267 41 H 8.304872 9.098189 8.712555 7.423172 6.437213 42 H 11.969267 12.964000 12.785970 11.567082 10.448282 43 H 11.093508 12.248766 12.345370 11.289294 10.029590 44 H 7.088944 8.238750 8.535311 7.742290 6.509011 45 H 5.417899 6.509666 6.788805 6.049011 4.858642 46 H 6.500295 7.496283 7.387995 6.234874 5.000197 47 H 6.827972 7.994212 8.166276 7.208005 5.890951 48 H 7.878808 8.989257 9.000581 7.889807 6.602365 26 27 28 29 30 26 C 0.000000 27 C 1.399881 0.000000 28 C 2.416054 1.389440 0.000000 29 C 2.837494 2.436518 1.389253 0.000000 30 C 2.453196 2.793950 2.387182 1.394053 0.000000 31 C 1.398972 2.383602 2.726055 2.399716 1.388095 32 H 5.666163 5.682419 6.505211 7.248395 7.235667 33 H 3.182129 3.720855 4.128719 4.105983 3.611514 34 H 3.214741 3.639892 5.028534 5.911191 5.662549 35 H 2.788935 4.062799 5.024790 5.090255 4.142739 36 H 7.337448 8.350668 9.641809 10.077315 9.263806 37 H 8.382525 9.197281 10.569740 11.216960 10.569409 38 H 10.089126 10.678611 12.067489 12.896083 12.423657 39 H 8.143447 8.188363 9.480186 10.615816 10.590224 40 H 5.893945 6.130344 7.479365 8.494049 8.332590 41 H 2.152350 1.081601 2.147686 3.409016 3.875398 42 H 3.921128 3.412062 2.150783 1.083859 2.167780 43 H 3.418915 3.877313 3.385378 2.167747 1.083956 44 H 2.753604 4.016769 4.955116 5.004721 4.057418 45 H 3.476528 4.518362 5.742425 6.158720 5.442944 46 H 3.345769 3.666507 4.753985 5.472960 5.264104 47 H 4.034486 4.742332 5.662338 6.001020 5.459338 48 H 2.696746 3.209668 3.953938 4.279148 3.903045 31 32 33 34 35 31 C 0.000000 32 H 6.491749 0.000000 33 H 3.109441 4.173490 0.000000 34 H 4.454440 5.027432 4.983286 0.000000 35 H 2.872685 7.159511 4.822413 3.492364 0.000000 36 H 7.901434 8.766810 8.588278 5.236550 5.222553 37 H 9.188219 8.398727 9.307886 5.661516 6.836892 38 H 11.071961 9.100584 10.904267 7.042869 8.960158 39 H 9.440906 7.235795 9.420436 4.996369 8.095749 40 H 7.133202 6.350979 7.521214 2.718884 5.642643 41 H 3.372932 5.366088 4.289951 3.207575 4.538951 42 H 3.394260 8.030225 4.870750 6.965518 6.097183 43 H 2.138329 8.009831 4.099721 6.580408 4.616301 44 H 2.807114 5.179248 2.706761 3.639575 2.572239 45 H 4.110820 4.615831 3.803711 2.550101 3.031873 46 H 4.285345 7.464998 6.297210 2.690991 3.067560 47 H 4.478028 8.637162 6.880418 3.910779 2.516344 48 H 3.117188 7.940268 5.791313 3.782063 2.481722 36 37 38 39 40 36 H 0.000000 37 H 2.307942 0.000000 38 H 4.714088 2.456692 0.000000 39 H 6.314140 4.964202 4.311524 0.000000 40 H 4.775722 4.305956 4.963075 2.471937 0.000000 41 H 8.249097 8.868397 10.149051 7.347544 5.443339 42 H 11.140318 12.300045 13.968150 11.593952 9.515389 43 H 9.776193 11.212036 13.168950 11.551597 9.253004 44 H 6.051877 7.121149 9.053571 8.243800 6.056605 45 H 4.850456 5.544529 7.338160 6.606297 4.531964 46 H 5.832928 6.925753 8.516683 6.466552 4.133175 47 H 5.390666 6.999816 8.916172 7.634290 5.247178 48 H 6.724230 8.150749 9.974380 8.159836 5.773266 41 42 43 44 45 41 H 0.000000 42 H 4.292796 0.000000 43 H 4.958880 2.528128 0.000000 44 H 4.510872 6.004712 4.526690 0.000000 45 H 4.607033 7.217207 6.085358 1.769653 0.000000 46 H 3.495307 6.427621 6.102997 4.782776 4.430579 47 H 4.898590 6.915668 6.047012 4.923177 4.840266 48 H 3.558642 5.175232 4.604407 4.434342 4.758926 46 47 48 46 H 0.000000 47 H 1.775031 0.000000 48 H 1.774638 1.770013 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): 0.2275525 0.0721709 0.0651414 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 3108.5936444273 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.044574 -0.015150 0.020732 Rot= 0.999999 0.000627 0.000473 -0.000886 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2982 901. Error on total polarization charges = 0.01094 SCF Done: E(RB3LYP) = -1795.44401321 A.U. after 11 cycles NFock= 11 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 0.001070403 -0.000420375 -0.000492567 2 9 -0.000188128 -0.000466479 -0.000373902 3 9 0.000934505 -0.000341824 -0.000557723 4 8 0.002422363 0.002268153 -0.002816721 5 7 0.002878359 0.000678794 0.001049880 6 7 -0.000604372 -0.001321153 0.001183505 7 7 0.000924861 0.001509432 -0.000496687 8 7 -0.000822656 -0.001164644 0.001076183 9 7 -0.000116789 -0.000214821 0.000214776 10 6 -0.002411568 -0.000020720 -0.001746306 11 6 -0.000169858 -0.000587077 0.000566503 12 6 -0.000498181 -0.000035579 -0.000270395 13 6 -0.000348427 0.000252004 0.000094761 14 6 0.000469685 -0.000200933 -0.000504046 15 6 -0.000336310 -0.000038495 -0.000141158 16 6 -0.002956135 0.001189572 0.000200564 17 6 0.000409033 0.000037953 -0.000245043 18 6 0.000239482 -0.000263457 0.000785058 19 6 0.000430040 0.000335507 -0.000329646 20 6 0.000159824 -0.000093774 -0.000031091 21 6 -0.000131046 0.000132170 -0.000211882 22 6 0.000363372 -0.000194017 0.000082369 23 6 -0.000513715 -0.000018046 0.000164760 24 6 0.000339675 -0.000202492 0.000164807 25 6 -0.000396779 0.000191908 0.000105085 26 6 0.000195289 -0.000523436 0.000315634 27 6 -0.000038095 -0.000223074 0.000090580 28 6 -0.001408491 0.000534574 0.000951662 29 6 0.000539439 -0.000207917 -0.000299592 30 6 -0.000181675 0.000002449 0.000169935 31 6 -0.000465920 0.000104813 0.000134559 32 1 -0.000210294 -0.000069153 -0.000086555 33 1 0.000290983 0.000218456 0.000041238 34 1 -0.000459252 -0.001083647 0.001466723 35 1 -0.000107851 0.000093113 -0.000085621 36 1 -0.000018793 0.000020424 -0.000099266 37 1 0.000006003 -0.000015216 -0.000040139 38 1 0.000023501 -0.000012171 -0.000065048 39 1 -0.000082308 0.000017527 0.000052794 40 1 0.000057343 -0.000134531 0.000032467 41 1 0.000091390 -0.000121912 0.000115217 42 1 -0.000110065 0.000034987 0.000039108 43 1 0.000024182 0.000013124 -0.000068300 44 1 0.000495547 0.000227325 0.000072235 45 1 0.000346841 0.000116341 -0.000255076 46 1 -0.000045599 0.000006217 -0.000011069 47 1 -0.000079372 -0.000079096 -0.000009398 48 1 -0.000010442 0.000069200 0.000066829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956135 RMS 0.000718203 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 0.002911502 RMS 0.000594100 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= -2.49D-04 DEPred=-4.48D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8112D-01 Trust test= 5.55D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00233 0.00384 0.00653 Eigenvalues --- 0.00994 0.01109 0.01161 0.01279 0.01403 Eigenvalues --- 0.01599 0.01605 0.01652 0.01678 0.01738 Eigenvalues --- 0.01918 0.02014 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02128 0.02129 0.02158 Eigenvalues --- 0.02161 0.02162 0.02168 0.02181 0.02192 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04114 0.04293 Eigenvalues --- 0.04632 0.05029 0.05363 0.05506 0.05562 Eigenvalues --- 0.05806 0.06592 0.07189 0.09612 0.12827 Eigenvalues --- 0.15538 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 0.16395 Eigenvalues --- 0.17278 0.17664 0.18607 0.21986 0.22086 Eigenvalues --- 0.22375 0.22845 0.23375 0.23538 0.23653 Eigenvalues --- 0.23812 0.24423 0.24513 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28735 Eigenvalues --- 0.29254 0.30342 0.31888 0.33226 0.34327 Eigenvalues --- 0.34382 0.34469 0.34502 0.34593 0.34708 Eigenvalues --- 0.35272 0.35362 0.35372 0.35388 0.35448 Eigenvalues --- 0.35463 0.35528 0.35760 0.35798 0.35879 Eigenvalues --- 0.35948 0.37742 0.40556 0.41131 0.41865 Eigenvalues --- 0.42338 0.42717 0.43556 0.44761 0.44786 Eigenvalues --- 0.45984 0.46055 0.46078 0.46358 0.46379 Eigenvalues --- 0.47215 0.47523 0.47614 0.48373 0.50376 Eigenvalues --- 0.51622 0.52568 0.52882 0.54391 0.57943 Eigenvalues --- 0.60770 0.63587 1.25350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.81955976D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67088 0.32912 Iteration 1 RMS(Cart)= 0.06535120 RMS(Int)= 0.00102465 Iteration 2 RMS(Cart)= 0.00174162 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31818 -0.00111 0.00068 -0.00411 -0.00342 3.31476 R2 3.26287 0.00014 0.00105 -0.00248 -0.00143 3.26144 R3 2.57791 -0.00018 0.00095 -0.00261 -0.00166 2.57626 R4 2.55374 0.00114 -0.00211 0.00665 0.00454 2.55828 R5 2.66978 0.00063 -0.00154 0.00480 0.00326 2.67304 R6 1.84591 0.00185 0.00116 -0.00049 0.00067 1.84658 R7 2.57583 -0.00131 -0.00081 0.00034 -0.00047 2.57536 R8 2.55323 0.00017 0.00180 -0.00425 -0.00246 2.55077 R9 2.74614 0.00080 -0.00216 0.00679 0.00463 2.75077 R10 2.50319 0.00018 -0.00024 0.00079 0.00054 2.50373 R11 2.57753 -0.00011 -0.00030 0.00061 0.00031 2.57784 R12 2.50503 -0.00061 -0.00260 0.00584 0.00324 2.50827 R13 2.46572 0.00133 -0.00043 0.00250 0.00208 2.46780 R14 2.62022 0.00028 -0.00037 0.00136 0.00098 2.62120 R15 2.20016 0.00014 -0.00046 0.00121 0.00076 2.20091 R16 2.04424 -0.00023 -0.00004 -0.00033 -0.00037 2.04387 R17 2.04192 -0.00012 0.00056 -0.00161 -0.00105 2.04087 R18 2.95435 0.00058 0.00052 0.00018 0.00070 2.95505 R19 2.06059 -0.00026 0.00092 -0.00280 -0.00187 2.05871 R20 2.06001 -0.00032 0.00063 -0.00220 -0.00157 2.05844 R21 2.97565 0.00230 0.00173 0.00174 0.00347 2.97912 R22 2.89647 -0.00091 -0.00054 -0.00074 -0.00128 2.89519 R23 2.91549 0.00011 0.00039 -0.00072 -0.00033 2.91516 R24 2.85405 0.00169 0.00045 0.00251 0.00296 2.85700 R25 2.06455 0.00016 0.00077 -0.00162 -0.00085 2.06370 R26 2.06381 -0.00004 0.00038 -0.00103 -0.00065 2.06316 R27 2.06522 0.00011 0.00109 -0.00252 -0.00143 2.06379 R28 2.06448 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59507 -0.00046 -0.00010 -0.00046 -0.00056 2.59452 R30 2.04066 -0.00008 0.00029 -0.00086 -0.00058 2.04008 R31 2.78448 0.00026 0.00029 -0.00022 0.00007 2.78455 R32 2.70544 0.00010 0.00085 -0.00196 -0.00111 2.70432 R33 2.65879 -0.00006 -0.00064 0.00151 0.00087 2.65966 R34 2.65781 -0.00012 -0.00079 0.00181 0.00102 2.65883 R35 2.62182 0.00030 0.00038 -0.00053 -0.00015 2.62167 R36 2.04935 -0.00003 0.00074 -0.00188 -0.00115 2.04820 R37 2.65829 -0.00027 -0.00070 0.00133 0.00063 2.65892 R38 2.04914 -0.00007 0.00046 -0.00127 -0.00081 2.04833 R39 2.65573 -0.00013 -0.00057 0.00122 0.00065 2.65638 R40 2.62400 0.00030 0.00045 -0.00070 -0.00025 2.62375 R41 2.04953 -0.00010 0.00034 -0.00104 -0.00070 2.04883 R42 2.04708 -0.00003 0.00038 -0.00100 -0.00062 2.04645 R43 2.64539 -0.00035 -0.00021 -0.00001 -0.00022 2.64517 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64384 R45 2.62566 -0.00027 0.00020 -0.00091 -0.00072 2.62495 R46 2.04393 0.00018 0.00032 -0.00047 -0.00014 2.04379 R47 2.62531 -0.00019 0.00015 -0.00065 -0.00050 2.62481 R48 2.63438 0.00026 0.00027 -0.00028 -0.00001 2.63437 R49 2.04820 -0.00004 0.00036 -0.00098 -0.00062 2.04758 R50 2.62312 0.00005 -0.00001 0.00011 0.00011 2.62323 R51 2.04838 0.00002 0.00051 -0.00125 -0.00074 2.04764 A1 1.55811 0.00067 -0.00041 0.00267 0.00226 1.56037 A2 1.85953 0.00003 0.00283 -0.00693 -0.00410 1.85543 A3 1.90637 0.00098 0.00077 0.00061 0.00138 1.90774 A4 2.10846 -0.00023 -0.00241 0.00552 0.00310 2.11156 A5 2.26781 -0.00075 0.00164 -0.00597 -0.00434 2.26347 A6 1.79264 -0.00180 -0.00292 0.00215 -0.00077 1.79186 A7 1.79114 -0.00168 -0.00208 0.00053 -0.00155 1.78959 A8 1.96375 0.00092 0.00128 -0.00031 0.00098 1.96473 A9 2.00494 0.00207 0.00348 -0.00259 0.00089 2.00582 A10 2.12538 -0.00110 -0.00157 0.00061 -0.00096 2.12441 A11 2.15285 -0.00097 -0.00191 0.00196 0.00006 2.15291 A12 1.92970 0.00042 0.00075 -0.00069 0.00006 1.92976 A13 2.14440 0.00013 0.00061 -0.00068 -0.00007 2.14432 A14 2.20904 -0.00056 -0.00135 0.00131 -0.00005 2.20900 A15 1.97280 0.00082 0.00127 -0.00083 0.00045 1.97325 A16 1.89896 -0.00056 0.00087 -0.00380 -0.00292 1.89604 A17 1.85789 -0.00040 -0.00263 0.00335 0.00072 1.85861 A18 1.92305 0.00024 0.00002 0.00306 0.00308 1.92614 A19 1.91496 -0.00033 -0.00033 -0.00103 -0.00136 1.91359 A20 1.89367 0.00019 0.00072 -0.00080 -0.00009 1.89358 A21 1.92022 -0.00101 0.00049 -0.00305 -0.00256 1.91767 A22 1.91418 0.00213 0.00261 0.00652 0.00915 1.92332 A23 1.87434 -0.00090 -0.00339 0.00029 -0.00309 1.87125 A24 1.90526 0.00013 0.00157 -0.00030 0.00127 1.90653 A25 1.91489 0.00135 0.00024 0.00150 0.00174 1.91663 A26 1.93485 -0.00171 -0.00161 -0.00497 -0.00658 1.92828 A27 1.94792 -0.00061 0.00000 0.00170 0.00166 1.94958 A28 1.92541 0.00291 0.00410 0.00731 0.01139 1.93680 A29 1.88645 -0.00093 -0.00134 -0.00472 -0.00605 1.88040 A30 1.91231 -0.00121 -0.00067 0.00180 0.00108 1.91339 A31 1.90002 0.00053 -0.00078 -0.00326 -0.00404 1.89598 A32 1.89052 -0.00071 -0.00145 -0.00322 -0.00465 1.88588 A33 1.92570 0.00004 -0.00056 0.00163 0.00107 1.92677 A34 1.92398 0.00007 0.00107 -0.00236 -0.00129 1.92269 A35 1.93238 -0.00014 -0.00046 0.00050 0.00003 1.93241 A36 1.89643 -0.00003 0.00028 -0.00070 -0.00042 1.89601 A37 1.89631 0.00004 -0.00069 0.00185 0.00116 1.89747 A38 1.88813 0.00002 0.00037 -0.00094 -0.00057 1.88756 A39 1.98084 -0.00106 -0.00049 -0.00144 -0.00197 1.97887 A40 2.13523 -0.00041 -0.00158 0.00256 0.00092 2.13615 A41 2.16702 0.00146 0.00198 -0.00134 0.00059 2.16761 A42 1.93099 0.00024 0.00052 -0.00098 -0.00047 1.93051 A43 2.10515 -0.00019 0.00052 -0.00178 -0.00125 2.10389 A44 2.24683 -0.00006 -0.00107 0.00273 0.00166 2.24850 A45 1.99102 -0.00078 -0.00091 0.00008 -0.00083 1.99019 A46 2.08650 0.00068 0.00023 0.00130 0.00154 2.08804 A47 2.20560 0.00009 0.00066 -0.00137 -0.00070 2.20490 A48 2.11572 -0.00020 0.00069 -0.00226 -0.00157 2.11415 A49 2.09567 0.00038 0.00014 0.00066 0.00080 2.09647 A50 2.07179 -0.00017 -0.00083 0.00160 0.00078 2.07257 A51 2.11022 0.00008 0.00045 -0.00089 -0.00044 2.10978 A52 2.09838 -0.00007 -0.00078 0.00170 0.00092 2.09930 A53 2.07446 -0.00001 0.00032 -0.00078 -0.00046 2.07399 A54 2.09183 0.00003 0.00085 -0.00204 -0.00120 2.09063 A55 2.09827 0.00000 0.00075 -0.00183 -0.00109 2.09718 A56 2.09305 -0.00003 -0.00159 0.00388 0.00229 2.09534 A57 2.09517 0.00014 0.00064 -0.00122 -0.00058 2.09459 A58 2.09741 -0.00011 0.00110 -0.00302 -0.00192 2.09548 A59 2.09060 -0.00003 -0.00174 0.00424 0.00250 2.09310 A60 2.09196 -0.00001 0.00130 -0.00328 -0.00198 2.08998 A61 2.09297 -0.00002 -0.00156 0.00382 0.00226 2.09523 A62 2.09825 0.00002 0.00026 -0.00055 -0.00029 2.09796 A63 2.10992 0.00010 -0.00003 0.00038 0.00035 2.11027 A64 2.08327 0.00007 -0.00077 0.00224 0.00148 2.08475 A65 2.08996 -0.00016 0.00080 -0.00265 -0.00184 2.08812 A66 2.10700 -0.00086 -0.00166 0.00190 0.00022 2.10722 A67 2.13788 0.00061 0.00117 -0.00121 -0.00007 2.13781 A68 2.03820 0.00025 0.00048 -0.00051 -0.00004 2.03815 A69 2.09501 -0.00013 0.00025 -0.00114 -0.00089 2.09412 A70 2.09020 0.00001 -0.00054 0.00135 0.00081 2.09101 A71 2.09798 0.00012 0.00028 -0.00020 0.00008 2.09806 A72 2.06921 -0.00020 0.00086 -0.00266 -0.00180 2.06741 A73 2.07541 -0.00005 -0.00011 0.00020 0.00008 2.07549 A74 2.13857 0.00025 -0.00075 0.00246 0.00171 2.14028 A75 2.06147 -0.00009 0.00053 -0.00156 -0.00104 2.06044 A76 2.10029 0.00016 -0.00109 0.00333 0.00224 2.10253 A77 2.12143 -0.00007 0.00056 -0.00177 -0.00121 2.12022 A78 2.08054 -0.00001 0.00006 -0.00007 -0.00001 2.08053 A79 2.12123 -0.00007 0.00054 -0.00169 -0.00116 2.12008 A80 2.08142 0.00008 -0.00060 0.00176 0.00116 2.08258 A81 2.08023 0.00028 0.00113 -0.00210 -0.00098 2.07925 A82 2.05036 -0.00002 -0.00055 0.00131 0.00074 2.05110 A83 2.15259 -0.00027 -0.00058 0.00083 0.00024 2.15283 A84 3.14652 -0.00045 -0.00227 -0.01259 -0.01486 3.13166 A85 3.13642 0.00037 0.00263 0.00838 0.01101 3.14743 D1 -0.00299 0.00022 0.00076 0.00996 0.01072 0.00772 D2 3.12431 -0.00024 -0.00371 -0.00577 -0.00949 3.11482 D3 0.00813 -0.00015 -0.00045 -0.00684 -0.00730 0.00082 D4 -3.11300 -0.00004 0.00063 -0.00512 -0.00450 -3.11750 D5 1.22808 0.00033 -0.02001 0.06520 0.04518 1.27326 D6 -0.86784 -0.00054 -0.02394 0.06338 0.03945 -0.82840 D7 -2.97180 0.00085 -0.02144 0.06545 0.04401 -2.92778 D8 0.00314 -0.00007 -0.00005 -0.00250 -0.00255 0.00059 D9 3.11246 0.00001 -0.00015 0.00174 0.00161 3.11407 D10 -0.00279 -0.00003 -0.00072 0.00174 0.00102 -0.00176 D11 -3.13443 0.00009 -0.00152 0.00711 0.00559 -3.12884 D12 -3.10823 -0.00013 -0.00050 -0.00331 -0.00381 -3.11204 D13 0.04331 -0.00001 -0.00130 0.00206 0.00076 0.04407 D14 -1.56646 0.00029 -0.00258 0.01560 0.01302 -1.55343 D15 2.57455 -0.00017 -0.00411 0.01499 0.01089 2.58544 D16 0.53698 0.00010 -0.00399 0.01607 0.01208 0.54905 D17 1.53539 0.00042 -0.00275 0.02104 0.01829 1.55368 D18 -0.60679 -0.00004 -0.00428 0.02043 0.01615 -0.59063 D19 -2.64436 0.00023 -0.00416 0.02150 0.01734 -2.62702 D20 -0.00259 0.00014 0.00079 0.00256 0.00335 0.00076 D21 3.13274 0.00001 0.00013 0.00017 0.00030 3.13305 D22 0.00100 -0.00016 -0.00121 -0.00157 -0.00278 -0.00178 D23 -3.13422 -0.00003 -0.00054 0.00086 0.00033 -3.13389 D24 0.00111 0.00011 0.00110 -0.00016 0.00095 0.00206 D25 3.13230 -0.00002 0.00195 -0.00580 -0.00383 3.12847 D26 -0.00303 -0.00022 -0.00086 -0.01019 -0.01104 -0.01406 D27 -3.13003 0.00026 0.00378 0.00583 0.00959 -3.12044 D28 0.00962 0.00009 0.00050 0.00481 0.00531 0.01493 D29 3.14008 0.00008 -0.00045 0.00620 0.00575 -3.13736 D30 0.93514 -0.00110 -0.02079 0.03740 0.01662 0.95176 D31 3.03645 0.00097 -0.01626 0.04336 0.02709 3.06354 D32 -1.12327 -0.00021 -0.01710 0.03798 0.02087 -1.10239 D33 3.06386 -0.00107 -0.01876 0.03416 0.01541 3.07926 D34 -1.11802 0.00100 -0.01423 0.04011 0.02588 -1.09214 D35 1.00545 -0.00018 -0.01507 0.03473 0.01966 1.02511 D36 -1.13545 -0.00089 -0.01807 0.03442 0.01635 -1.11910 D37 0.96586 0.00118 -0.01354 0.04037 0.02683 0.99269 D38 3.08932 0.00000 -0.01438 0.03499 0.02061 3.10993 D39 -1.05834 0.00026 0.00477 0.00139 0.00617 -1.05218 D40 1.07197 0.00033 0.00681 0.00996 0.01679 1.08876 D41 3.13602 0.00058 0.00659 0.00742 0.01401 -3.13315 D42 3.11983 0.00011 0.00154 0.00131 0.00284 3.12267 D43 -1.03304 0.00018 0.00358 0.00987 0.01346 -1.01958 D44 1.03101 0.00042 0.00336 0.00734 0.01068 1.04169 D45 1.00849 -0.00057 0.00124 0.00279 0.00401 1.01251 D46 3.13881 -0.00050 0.00328 0.01135 0.01464 -3.12974 D47 -1.08033 -0.00026 0.00305 0.00882 0.01186 -1.06847 D48 0.00174 0.00036 -0.00876 -0.05204 -0.06080 -0.05905 D49 -3.12354 0.00010 -0.00810 -0.06593 -0.07402 3.08562 D50 2.08847 -0.00063 -0.01002 -0.05469 -0.06471 2.02376 D51 -1.03682 -0.00088 -0.00936 -0.06858 -0.07794 -1.11476 D52 -2.08908 -0.00068 -0.00893 -0.05727 -0.06621 -2.15529 D53 1.06882 -0.00093 -0.00827 -0.07117 -0.07944 0.98938 D54 1.00658 0.00120 -0.00014 0.01293 0.01278 1.01937 D55 3.10124 0.00122 0.00053 0.01159 0.01212 3.11336 D56 -1.09335 0.00121 0.00139 0.00921 0.01060 -1.08274 D57 -1.13126 -0.00124 -0.00488 0.00126 -0.00362 -1.13488 D58 0.96340 -0.00121 -0.00421 -0.00008 -0.00429 0.95911 D59 3.05199 -0.00123 -0.00335 -0.00245 -0.00580 3.04619 D60 3.08737 0.00001 -0.00230 0.00602 0.00372 3.09110 D61 -1.10115 0.00004 -0.00162 0.00468 0.00306 -1.09810 D62 0.98744 0.00002 -0.00076 0.00231 0.00154 0.98898 D63 2.38995 -0.00003 -0.00788 0.00669 -0.00121 2.38875 D64 -0.76747 -0.00056 -0.01289 -0.01074 -0.02365 -0.79113 D65 -1.74205 0.00032 -0.00558 0.01492 0.00936 -1.73269 D66 1.38371 -0.00020 -0.01058 -0.00251 -0.01309 1.37062 D67 0.32840 -0.00015 -0.00774 0.01014 0.00240 0.33080 D68 -2.82903 -0.00068 -0.01274 -0.00730 -0.02004 -2.84907 D69 -0.01168 0.00007 0.00009 0.00282 0.00291 -0.00878 D70 -3.14125 0.00009 0.00112 0.00129 0.00242 -3.13883 D71 3.10733 -0.00004 -0.00107 0.00084 -0.00024 3.10709 D72 -0.02224 -0.00003 -0.00004 -0.00068 -0.00073 -0.02296 D73 2.88472 -0.00006 0.00131 -0.00748 -0.00617 2.87855 D74 -0.25886 -0.00008 0.00058 -0.00605 -0.00547 -0.26433 D75 -0.26950 -0.00009 0.00022 -0.00589 -0.00567 -0.27517 D76 2.87011 -0.00010 -0.00051 -0.00446 -0.00497 2.86514 D77 3.12938 0.00002 -0.00099 0.00308 0.00209 3.13147 D78 -0.02984 0.00001 -0.00174 0.00470 0.00296 -0.02688 D79 -0.01026 0.00003 -0.00027 0.00167 0.00141 -0.00885 D80 3.11371 0.00002 -0.00102 0.00329 0.00227 3.11598 D81 -3.13238 -0.00001 0.00108 -0.00324 -0.00215 -3.13454 D82 0.00058 -0.00005 0.00184 -0.00610 -0.00426 -0.00368 D83 0.00728 -0.00003 0.00038 -0.00185 -0.00148 0.00580 D84 3.14024 -0.00006 0.00113 -0.00471 -0.00359 3.13665 D85 0.00610 0.00000 -0.00014 0.00021 0.00007 0.00617 D86 3.13895 -0.00001 -0.00031 0.00031 0.00000 3.13895 D87 -3.11811 0.00001 0.00062 -0.00141 -0.00079 -3.11890 D88 0.01474 -0.00001 0.00045 -0.00131 -0.00086 0.01388 D89 3.14012 -0.00003 0.00048 -0.00233 -0.00185 3.13827 D90 0.00118 -0.00002 0.00045 -0.00196 -0.00151 -0.00033 D91 0.00724 -0.00002 0.00063 -0.00240 -0.00177 0.00548 D92 -3.13170 -0.00001 0.00060 -0.00203 -0.00142 -3.13312 D93 3.14013 0.00004 -0.00037 0.00215 0.00178 -3.14127 D94 0.00233 0.00003 -0.00099 0.00354 0.00255 0.00489 D95 -0.00411 0.00003 -0.00034 0.00179 0.00144 -0.00267 D96 3.14127 0.00002 -0.00096 0.00317 0.00221 -3.13970 D97 -0.00019 0.00000 -0.00007 0.00013 0.00006 -0.00012 D98 -3.13312 0.00003 -0.00082 0.00298 0.00216 -3.13096 D99 3.13760 0.00000 0.00055 -0.00125 -0.00070 3.13690 D100 0.00467 0.00003 -0.00020 0.00160 0.00140 0.00606 D101 -3.12788 -0.00004 0.00060 -0.00491 -0.00431 -3.13219 D102 0.01395 -0.00012 -0.00152 -0.00235 -0.00387 0.01008 D103 -0.00170 0.00020 -0.00002 0.00821 0.00819 0.00650 D104 3.14013 0.00012 -0.00214 0.01077 0.00863 -3.13443 D105 -0.00991 -0.00025 -0.00140 -0.00153 -0.00293 -0.01284 D106 3.12696 0.00008 -0.00058 0.00650 0.00591 3.13287 D107 -3.13580 -0.00048 -0.00074 -0.01493 -0.01567 3.13172 D108 0.00107 -0.00015 0.00008 -0.00690 -0.00683 -0.00576 D109 -3.14138 -0.00008 0.00039 -0.00404 -0.00365 3.13816 D110 0.00113 -0.00011 -0.00002 -0.00413 -0.00415 -0.00302 D111 -0.00003 0.00000 0.00252 -0.00660 -0.00408 -0.00411 D112 -3.14071 -0.00003 0.00212 -0.00670 -0.00458 3.13790 D113 -3.14048 -0.00007 -0.00042 -0.00194 -0.00236 3.14035 D114 0.00023 0.00003 -0.00059 0.00216 0.00157 0.00180 D115 0.00020 -0.00004 -0.00001 -0.00185 -0.00186 -0.00166 D116 3.14091 0.00005 -0.00018 0.00225 0.00207 -3.14021 D117 -0.00085 0.00010 0.00007 0.00332 0.00339 0.00254 D118 3.14127 0.00016 0.00029 0.00493 0.00521 -3.13670 D119 -3.14155 0.00000 0.00024 -0.00084 -0.00059 3.14105 D120 0.00057 0.00006 0.00047 0.00077 0.00124 0.00181 D121 3.13716 0.00033 0.00070 0.00902 0.00973 -3.13630 D122 0.00022 0.00000 -0.00010 0.00113 0.00103 0.00124 D123 -0.00495 0.00027 0.00049 0.00745 0.00795 0.00299 D124 3.14129 -0.00006 -0.00032 -0.00044 -0.00076 3.14053 Item Value Threshold Converged? Maximum Force 0.002912 0.000002 NO RMS Force 0.000594 0.000001 NO Maximum Displacement 0.281408 0.000006 NO RMS Displacement 0.065438 0.000004 NO Predicted change in Energy=-2.767560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986000 7.936731 6.684250 2 9 0 -2.049376 10.727509 2.791953 3 9 0 2.398084 9.483155 -0.085769 4 8 0 1.112411 8.398605 4.436588 5 7 0 1.158337 11.213493 5.074590 6 7 0 2.210278 10.930722 5.893577 7 7 0 2.715675 12.669586 4.529550 8 7 0 -0.487286 7.366828 6.505619 9 7 0 3.735030 4.219709 12.061856 10 6 0 3.113355 11.828171 5.526916 11 6 0 1.483127 12.249433 4.272510 12 6 0 -0.062867 10.422795 5.123208 13 6 0 -0.030663 9.186654 4.166016 14 6 0 -1.340747 8.334681 4.373681 15 6 0 -1.380487 7.111371 3.434715 16 6 0 -1.466923 7.877396 5.809193 17 6 0 -2.203074 7.238430 8.054673 18 6 0 -0.876700 7.005804 7.787028 19 6 0 2.961428 4.695463 11.332705 20 6 0 0.109963 6.417399 8.709814 21 6 0 -0.147482 6.329062 10.090677 22 6 0 0.780186 5.763230 10.953197 23 6 0 1.999316 5.276367 10.446792 24 6 0 2.272301 5.364589 9.070681 25 6 0 1.334343 5.929766 8.217133 26 6 0 0.077392 9.658152 2.712313 27 6 0 1.205117 9.350325 1.942365 28 6 0 1.291784 9.795286 0.629356 29 6 0 0.291009 10.545430 0.025188 30 6 0 -0.840939 10.855242 0.777570 31 6 0 -0.924646 10.410353 2.089834 32 1 0 4.085041 11.882682 5.998769 33 1 0 0.801630 12.662120 3.543391 34 1 0 0.939142 7.946107 5.285161 35 1 0 -2.194571 8.976608 4.146700 36 1 0 -2.759917 7.023499 8.954222 37 1 0 -1.072378 6.718445 10.500190 38 1 0 0.570840 5.703402 12.015033 39 1 0 3.210324 4.988468 8.678097 40 1 0 1.542262 5.987865 7.155932 41 1 0 2.006584 8.765430 2.372766 42 1 0 0.394620 10.873344 -1.002324 43 1 0 -1.656878 11.433267 0.360140 44 1 0 -0.905722 11.068730 4.879876 45 1 0 -0.172061 10.085552 6.153198 46 1 0 -0.509665 6.474560 3.602412 47 1 0 -2.282757 6.524369 3.619233 48 1 0 -1.387802 7.426826 2.389383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880131 0.000000 3 F 8.787090 5.441470 0.000000 4 O 4.697051 4.257406 4.825030 0.000000 5 N 5.523016 3.966866 5.582145 2.886650 0.000000 6 N 6.049005 5.273141 6.154942 3.120857 1.362821 7 N 7.716978 5.431079 5.617418 4.562935 2.200586 8 N 2.569099 5.246486 7.500041 2.811492 4.421850 9 N 9.375881 12.717779 13.306243 9.082182 10.216372 10 C 7.326996 5.945189 6.124782 4.117586 2.098696 11 C 6.662507 4.121514 5.242522 3.872109 1.349812 12 C 4.142714 3.077957 5.837178 2.439277 1.455646 13 C 4.078949 2.887470 4.905549 1.414513 2.519385 14 C 2.864254 2.954597 5.931657 2.454797 3.876113 15 C 3.717306 3.733230 5.683025 2.979138 5.095314 16 C 1.754093 4.191196 7.229614 2.967940 4.308268 17 C 1.725879 6.316131 9.616457 5.042716 5.998425 18 C 2.555757 6.338535 8.879325 4.137862 5.404012 19 C 8.214978 11.594748 12.394390 8.042920 9.214112 20 C 3.999534 7.632881 9.591488 4.815656 6.108721 21 C 4.716517 8.731261 10.953916 6.151347 7.122076 22 C 6.093617 9.962750 11.760707 7.037171 8.025359 23 C 6.788787 10.232468 11.348609 6.830631 8.050917 24 C 6.321448 9.319883 10.040866 5.659101 7.170728 25 C 5.004299 7.993776 9.093751 4.520723 6.150148 26 C 5.303202 2.381807 3.639436 2.372941 3.027850 27 C 6.484535 3.634578 2.356723 2.671238 3.644779 28 C 7.642997 4.087691 1.353783 4.059298 4.667893 29 C 7.866842 3.628435 2.362309 4.974335 5.166723 30 C 6.928771 2.352525 3.622050 4.820690 4.752875 31 C 5.610405 1.363296 4.078416 3.701889 3.727280 32 H 8.126502 7.017774 6.754639 4.838980 3.141260 33 H 6.822055 3.526416 5.081859 4.367143 2.137833 34 H 4.167047 4.783672 5.773900 0.977166 3.281494 35 H 2.854272 2.218575 6.266008 3.369607 4.136015 36 H 2.457210 7.224826 10.694687 6.106952 6.925338 37 H 4.439321 8.743228 11.478252 6.660594 7.390445 38 H 6.786467 10.824620 12.808387 8.061653 8.881217 39 H 7.145776 9.759494 9.882677 5.832724 7.479763 40 H 4.952345 7.376205 8.086515 3.659409 5.637958 41 H 6.648423 4.525072 2.590907 2.278917 3.743312 42 H 8.895825 4.515631 2.605104 6.018415 6.134154 43 H 7.347564 2.562394 4.521558 5.787535 5.495431 44 H 4.170460 2.404953 6.171452 3.376230 2.078271 45 H 3.580182 3.903125 6.774455 2.728077 2.050757 46 H 4.215200 4.595120 5.577574 2.651213 5.235172 47 H 3.447267 4.290134 6.662712 3.963332 5.995588 48 H 4.610870 3.390317 4.968682 3.374384 5.294526 6 7 8 9 10 6 N 0.000000 7 N 2.267078 0.000000 8 N 4.511407 6.502542 0.000000 9 N 9.241766 11.365524 7.655330 0.000000 10 C 1.324916 1.364137 5.816017 10.048911 0.000000 11 C 2.212601 1.327318 5.719191 11.411461 2.099676 12 C 2.453293 3.622264 3.380848 10.052221 3.496634 13 C 3.323862 4.450320 2.999003 10.059586 4.326027 14 C 4.653955 5.938877 2.492047 10.089824 5.776976 15 C 5.790254 6.990777 3.208351 10.438284 6.842523 16 C 4.780348 6.488197 1.305901 8.918228 6.055349 17 C 6.146627 8.131300 2.315163 7.773755 7.464562 18 C 5.340372 7.456189 1.387079 6.877829 6.654612 19 C 8.308237 10.484748 6.506195 1.164673 9.198140 20 C 5.719493 7.959535 2.473175 5.404363 6.958998 21 C 6.659577 8.906518 3.747675 4.838266 7.855010 22 C 7.372102 9.628453 4.894789 3.513216 8.465914 23 C 7.262782 9.496663 5.107451 2.595701 8.268759 24 C 6.409343 8.612865 4.266594 3.521002 7.419133 25 C 5.583523 7.805864 2.883185 4.844532 6.722598 26 C 4.035973 4.396774 4.467461 11.417922 4.674189 27 C 4.372652 4.471332 5.255643 11.624448 4.757111 28 C 5.463046 5.049810 6.602497 12.952164 5.606856 29 C 6.186278 5.538982 7.259838 14.027024 6.315067 30 C 5.957277 5.478933 6.716000 13.867405 6.256143 31 C 4.956510 4.930344 5.380845 12.628455 5.489007 32 H 2.105238 2.157078 6.446395 9.777765 1.081568 33 H 3.241204 2.153169 6.202920 12.346797 3.158151 34 H 3.300589 5.102771 1.964632 8.223541 4.456015 35 H 5.125703 6.155906 3.327268 10.974423 6.181463 36 H 7.024014 9.024308 3.358330 7.726770 8.326261 37 H 7.052658 9.241968 4.088927 5.638586 8.268199 38 H 8.214917 10.447990 5.851518 3.495087 9.277545 39 H 6.638075 8.743838 4.903935 3.509435 7.531326 40 H 5.145058 7.274626 2.538407 5.657092 6.263481 41 H 4.138368 4.516300 5.025530 10.841105 4.533650 42 H 7.131154 6.262221 8.333224 15.036688 7.136820 43 H 6.769518 6.166983 7.461286 14.766118 7.043199 44 H 3.279648 3.974920 4.064752 10.955661 4.141062 45 H 2.541113 4.201486 2.759534 9.197050 3.771327 46 H 5.701308 7.045620 3.037311 9.729542 6.744712 47 H 6.691484 7.973500 3.502097 10.620881 7.803051 48 H 6.123957 6.993238 4.214016 11.405514 7.033944 11 12 13 14 15 11 C 0.000000 12 C 2.539762 0.000000 13 C 3.418116 1.563745 0.000000 14 C 4.828021 2.560271 1.576485 0.000000 15 C 5.941538 3.943686 2.581400 1.542635 0.000000 16 C 5.493532 2.986805 2.545001 1.511861 2.496479 17 C 7.280315 4.828473 4.861748 3.936378 4.694337 18 C 6.739159 4.408411 4.310871 3.692180 4.382644 19 C 10.444816 8.972544 8.971334 8.954364 9.330974 20 C 7.455728 5.379295 5.323030 4.958082 5.525369 21 C 8.459359 6.437512 6.578837 6.174985 6.814260 22 C 9.337908 7.510729 7.644811 7.375686 7.938108 23 C 9.328014 7.686277 7.671981 7.575749 7.997469 24 C 8.428898 6.827958 6.630804 6.628528 6.939612 25 C 7.451199 5.631330 5.374207 5.264204 5.624767 26 C 3.335423 2.533134 1.532071 2.553985 3.022147 27 C 3.729839 3.588279 2.549229 3.663913 3.731672 28 C 4.396820 4.735352 3.824561 4.804535 4.713223 29 C 4.729114 5.111759 4.369920 5.143873 5.119721 30 C 4.422631 4.435874 3.862940 4.419848 4.622565 31 C 3.734122 3.153439 2.570443 3.114082 3.591626 32 H 3.143951 4.483638 5.250387 6.683442 7.694918 33 H 1.079983 2.873630 3.627566 4.899580 5.965254 34 H 4.454212 2.676609 1.931829 2.485896 3.082468 35 H 4.924701 2.754848 2.174164 1.092064 2.156099 36 H 8.199527 5.788433 5.920725 4.971378 5.689947 37 H 8.712430 6.607061 6.877425 6.341794 7.083096 38 H 10.179856 8.376844 8.608247 8.304701 8.911336 39 H 8.666835 7.272065 6.963307 7.101928 7.285280 40 H 6.893828 5.135856 4.652520 4.643297 4.863351 41 H 4.002663 3.820264 2.746552 3.923497 3.916107 42 H 5.558988 6.159093 5.453213 6.193362 6.082003 43 H 5.082558 5.123352 4.709197 5.080323 5.311138 44 H 2.733049 1.089425 2.194888 2.814338 4.239644 45 H 3.310440 1.089282 2.185612 2.756457 4.206684 46 H 6.145683 4.254529 2.811148 2.178441 1.091779 47 H 6.883678 4.731552 3.529684 2.175731 1.092112 48 H 5.919961 4.266742 2.845215 2.182626 1.091918 16 17 18 19 20 16 C 0.000000 17 C 2.447933 0.000000 18 C 2.240506 1.372959 0.000000 19 C 7.761712 6.624519 5.713206 0.000000 20 C 3.609954 2.540362 1.473519 4.239749 0.000000 21 C 4.740187 3.032774 2.509291 3.725131 1.407432 22 C 5.998331 4.413331 3.783370 2.458042 2.431029 23 C 6.347242 5.218428 4.282144 1.431067 2.808682 24 C 5.561772 4.957069 3.775919 2.457515 2.431942 25 C 4.175946 3.775223 2.496309 3.725279 1.406992 26 C 3.891872 6.292567 5.804996 10.356501 6.817153 27 C 4.925614 7.310005 6.632558 10.626893 7.456527 28 C 6.174097 8.595747 7.982217 11.973202 8.837456 29 C 6.607832 9.034895 8.610381 13.008197 9.617492 30 C 5.880191 8.239719 7.996997 12.798897 9.138882 31 C 4.532501 6.875665 6.637113 11.540893 7.799887 32 H 6.848544 8.083081 7.183361 9.020504 7.281506 33 H 5.759667 7.667876 7.267679 11.349263 8.134302 34 H 2.463428 4.247885 3.231221 7.157452 3.840929 35 H 2.121702 4.277101 4.344288 9.826047 5.716856 36 H 3.506021 1.079564 2.215663 6.618967 2.943349 37 H 4.848122 2.743977 2.735345 4.588805 2.166565 38 H 6.884126 5.073003 4.654853 2.682615 3.412722 39 H 6.201061 5.895410 4.644073 2.682302 3.413955 40 H 3.799899 4.049591 2.699233 4.596712 2.156508 41 H 4.966174 7.234432 6.381523 9.887207 7.019159 42 H 7.670580 10.099000 9.686425 14.032379 10.689345 43 H 6.509414 8.780707 8.681576 13.679325 9.899380 44 H 3.370932 5.141367 4.995972 9.859634 6.110231 45 H 2.582820 3.980794 3.556791 8.105499 4.480086 46 H 2.784632 4.824289 4.234141 8.658586 5.145169 47 H 2.700406 4.493258 4.424849 9.504948 5.625884 48 H 3.450272 5.726751 5.438111 10.313058 6.573439 21 22 23 24 25 21 C 0.000000 22 C 1.387326 0.000000 23 C 2.417380 1.407040 0.000000 24 C 2.797491 2.434993 1.405697 0.000000 25 C 2.421862 2.796583 2.416712 1.388429 0.000000 26 C 8.097758 9.142019 9.094833 7.980048 6.766375 27 C 8.795030 9.707879 9.463253 8.236375 7.147701 28 C 10.178546 11.095084 10.830663 9.583760 8.515774 29 C 10.921727 11.938598 11.802167 10.610729 9.460489 30 C 10.377917 11.493477 11.518886 10.421863 9.183641 31 C 9.015232 10.151916 10.234554 9.187624 7.919752 32 H 8.093248 8.539093 8.232773 7.430222 6.922765 33 H 9.158351 10.124246 10.180409 9.271881 8.212931 34 H 5.185420 6.075924 5.907107 4.771972 3.580262 35 H 6.821359 8.093416 8.424466 7.566057 6.189095 36 H 2.932335 4.256349 5.284934 5.299884 4.301455 37 H 1.083859 2.132989 3.393780 3.881147 3.409790 38 H 2.147227 1.083928 2.163858 3.417451 3.880493 39 H 3.881680 3.417881 2.162801 1.084193 2.148915 40 H 3.403583 3.879490 3.397776 2.141890 1.082937 41 H 8.375084 9.172843 8.795652 7.516541 6.530659 42 H 11.999961 13.007552 12.844588 11.633465 10.503353 43 H 11.091192 12.259749 12.369951 11.319931 10.048296 44 H 7.084619 8.238679 8.542907 7.758860 6.524118 45 H 5.442019 6.529107 6.802800 6.064166 4.878487 46 H 6.499995 7.496916 7.387570 6.234849 4.999282 47 H 6.817414 7.984234 8.155318 7.198051 5.880276 48 H 7.877399 8.989251 9.001048 7.892333 6.604084 26 27 28 29 30 26 C 0.000000 27 C 1.399765 0.000000 28 C 2.415008 1.389062 0.000000 29 C 2.837875 2.437096 1.388987 0.000000 30 C 2.453485 2.794257 2.386207 1.394048 0.000000 31 C 1.399059 2.383547 2.724677 2.399756 1.388154 32 H 5.640086 5.582222 6.402351 7.201846 7.251333 33 H 3.199849 3.700550 4.117109 4.137495 3.689526 34 H 3.208311 3.635499 5.021985 5.902869 5.652445 35 H 2.771964 4.068984 5.019622 5.062230 4.088107 36 H 7.345281 8.384614 9.664496 10.071732 9.231596 37 H 8.403266 9.238514 10.606110 11.235226 10.568632 38 H 10.120482 10.731310 12.120104 12.933674 12.442474 39 H 8.198280 8.271441 9.569144 10.689951 10.641903 40 H 5.946647 6.212978 7.560118 8.554797 8.369858 41 H 2.152679 1.081525 2.147329 3.409211 3.875611 42 H 3.921205 3.412870 2.151626 1.083533 2.166785 43 H 3.419275 3.877254 3.383795 2.166729 1.083567 44 H 2.766690 4.004689 4.951527 5.027326 4.108368 45 H 3.476289 4.490912 5.721881 6.162664 5.471489 46 H 3.357406 3.737146 4.807442 5.478101 5.223012 47 H 4.026588 4.791992 5.693471 5.975815 5.376835 48 H 2.688846 3.259279 3.985910 4.258346 3.827667 31 32 33 34 35 31 C 0.000000 32 H 6.522613 0.000000 33 H 3.187995 4.173391 0.000000 34 H 4.444809 5.089454 5.029260 0.000000 35 H 2.810521 7.163026 4.787922 3.489725 0.000000 36 H 7.871392 8.899427 8.588117 5.291148 5.219820 37 H 9.186190 8.575028 9.340033 5.722752 6.835602 38 H 11.086093 9.312816 10.965662 7.103278 8.959467 39 H 9.481562 7.448095 9.542114 5.041618 8.102574 40 H 7.163057 6.523313 7.625265 2.774572 5.652609 41 H 3.373119 5.213937 4.243403 3.208234 4.565209 42 H 3.393562 7.978300 4.901928 6.956844 6.067451 43 H 2.138775 8.060132 4.205642 6.569279 4.545582 44 H 2.866732 5.179011 2.690750 3.649459 2.564303 45 H 4.145215 4.623466 3.794452 2.562320 3.057178 46 H 4.236811 7.490102 6.325257 2.663857 3.065192 47 H 4.391400 8.655782 6.869584 3.895804 2.509876 48 H 3.034085 7.926810 5.790824 3.750980 2.478076 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.712236 2.454635 0.000000 39 H 6.313586 4.965318 4.314296 0.000000 40 H 4.776518 4.307452 4.963410 2.469455 0.000000 41 H 8.310801 8.928895 10.218155 7.447927 5.550598 42 H 11.131272 12.317593 14.007532 11.673496 9.578211 43 H 9.722190 11.197847 13.176897 11.593683 9.277375 44 H 6.033425 7.109196 9.048616 8.266674 6.081796 45 H 4.890695 5.571743 7.356375 6.617848 4.553616 46 H 5.831539 6.924989 8.516712 6.466016 4.132165 47 H 5.379491 6.989295 8.905418 7.623978 5.237065 48 H 6.718816 8.147790 9.972944 8.163104 5.777186 41 42 43 44 45 41 H 0.000000 42 H 4.293363 0.000000 43 H 4.958727 2.525563 0.000000 44 H 4.480214 6.027383 4.596209 0.000000 45 H 4.558605 7.221027 6.130296 1.768119 0.000000 46 H 3.618235 6.432000 6.034667 4.784890 4.433932 47 H 4.997447 6.887722 5.925428 4.912908 4.853663 48 H 3.648834 5.153561 4.499089 4.438290 4.765832 46 47 48 46 H 0.000000 47 H 1.773871 0.000000 48 H 1.774648 1.768589 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): 0.2284961 0.0714812 0.0643803 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 3103.4588160861 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.026826 0.010731 -0.016809 Rot= 1.000000 -0.000437 0.000740 -0.000360 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3696 3694. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3696 3694. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44393845 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000000516 0.000787766 -0.000275691 2 9 0.000163239 0.001648669 -0.000039561 3 9 -0.000449919 0.000089890 0.000177471 4 8 -0.000421055 0.000449935 -0.000323872 5 7 0.001130856 -0.000306384 0.001220551 6 7 -0.000313728 -0.001489054 0.000963994 7 7 -0.000439258 0.000573866 -0.000695823 8 7 0.000173374 0.000242798 -0.000224396 9 7 -0.000151883 0.000413494 -0.000723802 10 6 -0.002770849 0.000245097 -0.001454595 11 6 0.001646986 0.000618506 0.000717856 12 6 0.001304111 -0.000288016 -0.000843416 13 6 -0.000900617 -0.000187128 -0.000210578 14 6 0.000073378 0.000077102 0.000785684 15 6 0.000213545 0.000055756 0.000402600 16 6 -0.000551622 -0.000765438 -0.000111974 17 6 0.000073696 -0.000193979 -0.000527175 18 6 0.000644381 -0.000080614 -0.000159538 19 6 0.000190899 -0.000767200 0.001436564 20 6 0.000315825 -0.000048683 0.000005551 21 6 0.000437442 -0.000160120 -0.000757054 22 6 0.000590147 -0.000156730 -0.000623804 23 6 0.000279200 0.000104676 -0.000239226 24 6 -0.000709082 0.000182814 0.000646758 25 6 -0.000770022 0.000182993 0.000197297 26 6 -0.000413641 -0.000970211 -0.000469195 27 6 0.000026279 0.000226573 0.000375019 28 6 0.000346465 0.000093039 -0.000173984 29 6 0.000385111 -0.000282540 -0.000007010 30 6 0.000015084 -0.000103261 0.000311481 31 6 0.000051685 0.000148451 -0.000052943 32 1 -0.000054030 -0.000040619 -0.000052989 33 1 0.000075123 0.000258348 -0.000434348 34 1 0.000374298 -0.000282220 0.001201918 35 1 0.000220177 -0.000497374 0.000361090 36 1 -0.000053855 -0.000095407 0.000127119 37 1 -0.000342324 0.000223237 0.000004333 38 1 0.000214925 -0.000114375 0.000242866 39 1 0.000167580 -0.000057369 0.000163412 40 1 -0.000105129 0.000198121 -0.000266355 41 1 0.000133618 -0.000107792 0.000089509 42 1 0.000092998 0.000039974 -0.000141810 43 1 -0.000245831 0.000126556 -0.000058731 44 1 -0.000657379 0.000720156 -0.000639037 45 1 0.000118819 -0.000164951 0.000364617 46 1 0.000229056 -0.000222142 -0.000123516 47 1 -0.000443426 -0.000388064 0.000088575 48 1 0.000104835 0.000061853 -0.000253844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770849 RMS 0.000557410 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 0.002090890 RMS 0.000537933 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= 7.48D-05 DEPred=-2.77D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00192 0.00230 0.00246 0.00596 0.00655 Eigenvalues --- 0.00917 0.01106 0.01151 0.01257 0.01445 Eigenvalues --- 0.01600 0.01616 0.01655 0.01738 0.01751 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02117 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 0.02397 Eigenvalues --- 0.02450 0.02489 0.02622 0.04126 0.04395 Eigenvalues --- 0.04657 0.05353 0.05371 0.05496 0.05569 Eigenvalues --- 0.05812 0.06631 0.07208 0.09620 0.12744 Eigenvalues --- 0.15499 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 0.16053 0.16672 Eigenvalues --- 0.17293 0.17806 0.19906 0.21913 0.22111 Eigenvalues --- 0.22278 0.22553 0.23187 0.23534 0.23630 Eigenvalues --- 0.23736 0.24349 0.24555 0.24666 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25270 0.26400 0.27647 0.28225 0.28834 Eigenvalues --- 0.29291 0.30665 0.32078 0.33278 0.34323 Eigenvalues --- 0.34422 0.34478 0.34518 0.34706 0.34960 Eigenvalues --- 0.35291 0.35361 0.35367 0.35389 0.35453 Eigenvalues --- 0.35467 0.35544 0.35761 0.35807 0.35911 Eigenvalues --- 0.35952 0.37478 0.40588 0.41126 0.41874 Eigenvalues --- 0.42350 0.42655 0.43294 0.44761 0.45005 Eigenvalues --- 0.45908 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47518 0.47728 0.48451 0.50411 Eigenvalues --- 0.51387 0.52610 0.52796 0.54090 0.58486 Eigenvalues --- 0.61120 0.63695 1.25350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.68121419D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42299 0.51447 0.06254 Iteration 1 RMS(Cart)= 0.07145742 RMS(Int)= 0.00072428 Iteration 2 RMS(Cart)= 0.00166759 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31476 -0.00048 0.00210 -0.00421 -0.00211 3.31264 R2 3.26144 0.00043 0.00102 -0.00121 -0.00018 3.26126 R3 2.57626 0.00023 0.00114 -0.00173 -0.00060 2.57566 R4 2.55828 -0.00048 -0.00302 0.00478 0.00176 2.56004 R5 2.67304 0.00004 -0.00218 0.00368 0.00150 2.67454 R6 1.84658 0.00111 -0.00016 0.00123 0.00106 1.84764 R7 2.57536 -0.00129 0.00012 -0.00114 -0.00102 2.57434 R8 2.55077 0.00097 0.00176 -0.00223 -0.00047 2.55031 R9 2.75077 -0.00070 -0.00308 0.00457 0.00149 2.75226 R10 2.50373 0.00002 -0.00036 0.00061 0.00025 2.50398 R11 2.57784 -0.00024 -0.00024 0.00018 -0.00006 2.57779 R12 2.50827 -0.00202 -0.00236 0.00269 0.00032 2.50859 R13 2.46780 -0.00015 -0.00128 0.00216 0.00087 2.46867 R14 2.62120 -0.00060 -0.00064 0.00066 0.00002 2.62122 R15 2.20091 -0.00072 -0.00052 0.00067 0.00015 2.20106 R16 2.04387 -0.00007 0.00021 -0.00045 -0.00024 2.04362 R17 2.04087 0.00035 0.00071 -0.00087 -0.00015 2.04072 R18 2.95505 -0.00041 -0.00030 0.00013 -0.00017 2.95488 R19 2.05871 0.00108 0.00126 -0.00107 0.00019 2.05890 R20 2.05844 0.00038 0.00103 -0.00137 -0.00035 2.05810 R21 2.97912 -0.00010 -0.00167 0.00323 0.00156 2.98068 R22 2.89519 0.00028 0.00063 -0.00094 -0.00030 2.89489 R23 2.91516 0.00032 0.00027 -0.00003 0.00024 2.91540 R24 2.85700 -0.00103 -0.00162 0.00193 0.00031 2.85731 R25 2.06370 -0.00054 0.00064 -0.00153 -0.00089 2.06281 R26 2.06316 0.00030 0.00045 -0.00045 -0.00001 2.06316 R27 2.06379 0.00059 0.00103 -0.00109 -0.00006 2.06373 R28 2.06343 0.00026 0.00073 -0.00095 -0.00022 2.06321 R29 2.59452 0.00035 0.00030 -0.00034 -0.00003 2.59449 R30 2.04008 0.00015 0.00039 -0.00051 -0.00012 2.03996 R31 2.78455 0.00013 0.00002 0.00015 0.00017 2.78471 R32 2.70432 0.00061 0.00080 -0.00079 0.00001 2.70433 R33 2.65966 -0.00047 -0.00062 0.00066 0.00004 2.65970 R34 2.65883 -0.00080 -0.00074 0.00060 -0.00014 2.65869 R35 2.62167 0.00054 0.00016 0.00016 0.00031 2.62198 R36 2.04820 0.00037 0.00080 -0.00096 -0.00016 2.04804 R37 2.65892 -0.00068 -0.00050 0.00027 -0.00023 2.65869 R38 2.04833 0.00020 0.00056 -0.00073 -0.00018 2.04815 R39 2.65638 -0.00038 -0.00049 0.00049 0.00001 2.65639 R40 2.62375 0.00057 0.00023 0.00006 0.00030 2.62405 R41 2.04883 0.00011 0.00047 -0.00068 -0.00022 2.04861 R42 2.04645 0.00025 0.00043 -0.00048 -0.00005 2.04641 R43 2.64517 -0.00008 0.00009 -0.00025 -0.00016 2.64501 R44 2.64384 0.00088 -0.00006 0.00081 0.00075 2.64459 R45 2.62495 -0.00013 0.00045 -0.00089 -0.00044 2.62451 R46 2.04379 0.00019 0.00014 -0.00002 0.00012 2.04391 R47 2.62481 -0.00038 0.00032 -0.00084 -0.00052 2.62429 R48 2.63437 0.00032 0.00006 0.00017 0.00023 2.63460 R49 2.04758 0.00016 0.00042 -0.00055 -0.00013 2.04745 R50 2.62323 0.00003 -0.00006 0.00016 0.00009 2.62332 R51 2.04764 0.00027 0.00052 -0.00059 -0.00007 2.04757 A1 1.56037 -0.00064 -0.00138 0.00162 0.00023 1.56061 A2 1.85543 0.00073 0.00290 -0.00322 -0.00032 1.85511 A3 1.90774 0.00083 -0.00065 0.00248 0.00183 1.90957 A4 2.11156 -0.00037 -0.00225 0.00311 0.00086 2.11242 A5 2.26347 -0.00046 0.00282 -0.00541 -0.00260 2.26087 A6 1.79186 -0.00194 -0.00011 -0.00292 -0.00302 1.78884 A7 1.78959 -0.00122 0.00050 -0.00318 -0.00268 1.78690 A8 1.96473 -0.00003 -0.00032 0.00071 0.00039 1.96512 A9 2.00582 0.00202 0.00015 0.00326 0.00341 2.00923 A10 2.12441 -0.00102 0.00026 -0.00222 -0.00196 2.12245 A11 2.15291 -0.00100 -0.00039 -0.00105 -0.00145 2.15146 A12 1.92976 0.00031 0.00011 0.00036 0.00047 1.93023 A13 2.14432 0.00019 0.00016 0.00034 0.00050 2.14482 A14 2.20900 -0.00050 -0.00023 -0.00076 -0.00099 2.20801 A15 1.97325 0.00125 -0.00002 0.00208 0.00207 1.97531 A16 1.89604 -0.00047 0.00185 -0.00415 -0.00230 1.89374 A17 1.85861 -0.00041 -0.00091 0.00072 -0.00020 1.85841 A18 1.92614 -0.00042 -0.00178 0.00238 0.00060 1.92674 A19 1.91359 -0.00030 0.00073 -0.00163 -0.00091 1.91268 A20 1.89358 0.00034 0.00019 0.00048 0.00066 1.89425 A21 1.91767 0.00045 0.00157 -0.00349 -0.00192 1.91575 A22 1.92332 -0.00099 -0.00478 0.00644 0.00166 1.92498 A23 1.87125 -0.00014 0.00114 -0.00366 -0.00253 1.86873 A24 1.90653 0.00014 -0.00043 0.00197 0.00154 1.90807 A25 1.91663 -0.00100 -0.00096 0.00056 -0.00040 1.91622 A26 1.92828 0.00153 0.00349 -0.00194 0.00154 1.92982 A27 1.94958 0.00047 -0.00096 0.00148 0.00054 1.95012 A28 1.93680 -0.00077 -0.00579 0.00836 0.00257 1.93937 A29 1.88040 0.00027 0.00324 -0.00374 -0.00051 1.87989 A30 1.91339 -0.00029 -0.00075 -0.00085 -0.00158 1.91181 A31 1.89598 -0.00014 0.00218 -0.00317 -0.00099 1.89499 A32 1.88588 0.00047 0.00241 -0.00251 -0.00011 1.88576 A33 1.92677 0.00019 -0.00072 0.00154 0.00082 1.92759 A34 1.92269 0.00009 0.00095 -0.00123 -0.00028 1.92241 A35 1.93241 -0.00004 -0.00011 -0.00004 -0.00015 1.93226 A36 1.89601 -0.00011 0.00030 -0.00059 -0.00030 1.89571 A37 1.89747 -0.00014 -0.00080 0.00084 0.00003 1.89751 A38 1.88756 0.00001 0.00040 -0.00055 -0.00015 1.88741 A39 1.97887 0.00068 0.00105 -0.00116 -0.00009 1.97878 A40 2.13615 0.00095 -0.00083 0.00245 0.00165 2.13780 A41 2.16761 -0.00163 0.00004 -0.00187 -0.00181 2.16580 A42 1.93051 0.00041 0.00037 0.00006 0.00044 1.93095 A43 2.10389 -0.00016 0.00082 -0.00159 -0.00077 2.10312 A44 2.24850 -0.00024 -0.00116 0.00153 0.00036 2.24886 A45 1.99019 -0.00041 0.00031 -0.00131 -0.00100 1.98919 A46 2.08804 0.00009 -0.00084 0.00171 0.00086 2.08890 A47 2.20490 0.00032 0.00053 -0.00040 0.00012 2.20502 A48 2.11415 0.00027 0.00104 -0.00138 -0.00034 2.11381 A49 2.09647 0.00005 -0.00043 0.00089 0.00045 2.09692 A50 2.07257 -0.00032 -0.00060 0.00049 -0.00011 2.07246 A51 2.10978 0.00022 0.00034 -0.00023 0.00011 2.10989 A52 2.09930 -0.00027 -0.00068 0.00060 -0.00008 2.09921 A53 2.07399 0.00005 0.00033 -0.00035 -0.00002 2.07397 A54 2.09063 0.00026 0.00085 -0.00102 -0.00017 2.09046 A55 2.09718 0.00015 0.00077 -0.00085 -0.00008 2.09710 A56 2.09534 -0.00041 -0.00162 0.00187 0.00025 2.09559 A57 2.09459 0.00011 0.00046 -0.00055 -0.00009 2.09450 A58 2.09548 0.00052 0.00132 -0.00147 -0.00015 2.09533 A59 2.09310 -0.00063 -0.00177 0.00202 0.00024 2.09335 A60 2.08998 0.00046 0.00139 -0.00160 -0.00021 2.08977 A61 2.09523 -0.00045 -0.00160 0.00182 0.00022 2.09545 A62 2.09796 -0.00001 0.00021 -0.00022 -0.00001 2.09796 A63 2.11027 0.00001 -0.00021 0.00035 0.00015 2.11042 A64 2.08475 -0.00023 -0.00100 0.00121 0.00021 2.08496 A65 2.08812 0.00022 0.00122 -0.00158 -0.00036 2.08776 A66 2.10722 -0.00198 -0.00044 -0.00220 -0.00263 2.10458 A67 2.13781 0.00209 0.00026 0.00244 0.00271 2.14052 A68 2.03815 -0.00011 0.00012 -0.00024 -0.00012 2.03803 A69 2.09412 0.00026 0.00056 -0.00061 -0.00005 2.09406 A70 2.09101 -0.00015 -0.00057 0.00072 0.00015 2.09116 A71 2.09806 -0.00011 0.00001 -0.00011 -0.00010 2.09796 A72 2.06741 0.00008 0.00120 -0.00186 -0.00066 2.06675 A73 2.07549 -0.00011 -0.00007 0.00001 -0.00006 2.07543 A74 2.14028 0.00003 -0.00113 0.00185 0.00072 2.14100 A75 2.06044 -0.00001 0.00070 -0.00125 -0.00055 2.05988 A76 2.10253 -0.00007 -0.00150 0.00240 0.00090 2.10343 A77 2.12022 0.00008 0.00080 -0.00115 -0.00035 2.11987 A78 2.08053 0.00021 0.00002 0.00033 0.00035 2.08087 A79 2.12008 -0.00004 0.00077 -0.00133 -0.00057 2.11951 A80 2.08258 -0.00017 -0.00078 0.00101 0.00022 2.08280 A81 2.07925 0.00118 0.00078 0.00032 0.00110 2.08035 A82 2.05110 -0.00080 -0.00053 -0.00024 -0.00078 2.05032 A83 2.15283 -0.00038 -0.00025 -0.00007 -0.00032 2.15251 A84 3.13166 0.00086 0.00814 0.00198 0.01012 3.14178 A85 3.14743 -0.00037 -0.00585 0.00373 -0.00212 3.14531 D1 0.00772 -0.00027 -0.00604 0.00544 -0.00059 0.00713 D2 3.11482 -0.00023 0.00477 -0.01241 -0.00765 3.10717 D3 0.00082 0.00024 0.00413 -0.00255 0.00158 0.00241 D4 -3.11750 0.00011 0.00272 -0.00242 0.00030 -3.11720 D5 1.27326 -0.00002 -0.02987 0.04409 0.01422 1.28747 D6 -0.82840 0.00014 -0.02731 0.03979 0.01248 -0.81592 D7 -2.92778 -0.00106 -0.02947 0.04066 0.01119 -2.91659 D8 0.00059 0.00006 0.00146 -0.00189 -0.00043 0.00016 D9 3.11407 0.00012 -0.00096 0.00387 0.00291 3.11698 D10 -0.00176 -0.00005 -0.00073 0.00065 -0.00008 -0.00184 D11 -3.12884 -0.00008 -0.00352 0.00516 0.00164 -3.12720 D12 -3.11204 -0.00011 0.00210 -0.00597 -0.00387 -3.11591 D13 0.04407 -0.00015 -0.00069 -0.00147 -0.00215 0.04192 D14 -1.55343 -0.00004 -0.00800 0.01436 0.00636 -1.54708 D15 2.58544 0.00000 -0.00706 0.01292 0.00586 2.59129 D16 0.54905 0.00005 -0.00773 0.01406 0.00633 0.55538 D17 1.55368 0.00005 -0.01107 0.02162 0.01054 1.56422 D18 -0.59063 0.00009 -0.01013 0.02017 0.01004 -0.58059 D19 -2.62702 0.00014 -0.01080 0.02131 0.01051 -2.61650 D20 0.00076 -0.00006 -0.00178 0.00260 0.00082 0.00158 D21 3.13305 0.00002 -0.00015 0.00065 0.00049 3.13354 D22 -0.00178 0.00003 0.00137 -0.00224 -0.00087 -0.00264 D23 -3.13389 -0.00005 -0.00029 -0.00024 -0.00053 -3.13443 D24 0.00206 0.00001 -0.00034 0.00087 0.00053 0.00259 D25 3.12847 0.00005 0.00258 -0.00384 -0.00125 3.12722 D26 -0.01406 0.00023 0.00621 -0.00678 -0.00058 -0.01464 D27 -3.12044 0.00012 -0.00481 0.01135 0.00653 -3.11391 D28 0.01493 -0.00005 -0.00297 0.00482 0.00185 0.01678 D29 -3.13736 -0.00009 -0.00340 0.00409 0.00069 -3.13666 D30 0.95176 0.00013 -0.01354 0.01762 0.00408 0.95584 D31 3.06354 -0.00072 -0.01872 0.02462 0.00590 3.06945 D32 -1.10239 0.00063 -0.01529 0.02383 0.00853 -1.09386 D33 3.07926 0.00009 -0.01245 0.01546 0.00300 3.08226 D34 -1.09214 -0.00076 -0.01764 0.02246 0.00482 -1.08731 D35 1.02511 0.00059 -0.01421 0.02166 0.00746 1.03257 D36 -1.11910 0.00006 -0.01287 0.01649 0.00362 -1.11548 D37 0.99269 -0.00079 -0.01805 0.02350 0.00545 0.99813 D38 3.10993 0.00055 -0.01462 0.02270 0.00808 3.11801 D39 -1.05218 -0.00009 -0.00265 -0.04088 -0.04353 -1.09571 D40 1.08876 -0.00068 -0.00839 -0.03492 -0.04333 1.04543 D41 -3.13315 -0.00038 -0.00683 -0.03548 -0.04231 3.10772 D42 3.12267 -0.00012 -0.00135 -0.04184 -0.04318 3.07949 D43 -1.01958 -0.00071 -0.00709 -0.03589 -0.04298 -1.06256 D44 1.04169 -0.00040 -0.00553 -0.03645 -0.04197 0.99973 D45 1.01251 0.00007 -0.00208 -0.04258 -0.04465 0.96785 D46 -3.12974 -0.00052 -0.00782 -0.03663 -0.04445 3.10899 D47 -1.06847 -0.00021 -0.00626 -0.03718 -0.04344 -1.11191 D48 -0.05905 0.00061 0.03341 0.02643 0.05984 0.00079 D49 3.08562 0.00117 0.04117 0.02598 0.06715 -3.13041 D50 2.02376 0.00051 0.03543 0.02040 0.05584 2.07960 D51 -1.11476 0.00107 0.04319 0.01995 0.06315 -1.05160 D52 -2.15529 0.00102 0.03651 0.02198 0.05848 -2.09680 D53 0.98938 0.00158 0.04426 0.02153 0.06580 1.05518 D54 1.01937 -0.00051 -0.00740 0.00919 0.00179 1.02115 D55 3.11336 -0.00047 -0.00689 0.00865 0.00176 3.11512 D56 -1.08274 -0.00043 -0.00585 0.00715 0.00130 -1.08145 D57 -1.13488 0.00035 0.00116 -0.00191 -0.00075 -1.13563 D58 0.95911 0.00039 0.00167 -0.00245 -0.00078 0.95833 D59 3.04619 0.00043 0.00271 -0.00395 -0.00124 3.04495 D60 3.09110 0.00002 -0.00258 0.00344 0.00085 3.09195 D61 -1.09810 0.00006 -0.00207 0.00290 0.00083 -1.09727 D62 0.98898 0.00010 -0.00104 0.00140 0.00037 0.98935 D63 2.38875 -0.00008 -0.00080 -0.00631 -0.00711 2.38164 D64 -0.79113 0.00003 0.01120 -0.02609 -0.01489 -0.80601 D65 -1.73269 -0.00021 -0.00646 0.00071 -0.00576 -1.73845 D66 1.37062 -0.00010 0.00554 -0.01907 -0.01354 1.35708 D67 0.33080 -0.00026 -0.00286 -0.00503 -0.00790 0.32291 D68 -2.84907 -0.00015 0.00914 -0.02482 -0.01567 -2.86474 D69 -0.00878 -0.00016 -0.00166 -0.00060 -0.00226 -0.01103 D70 -3.13883 -0.00012 -0.00118 0.00017 -0.00101 -3.13985 D71 3.10709 -0.00002 -0.00007 -0.00080 -0.00086 3.10623 D72 -0.02296 0.00003 0.00041 -0.00003 0.00038 -0.02258 D73 2.87855 0.00003 0.00381 -0.00578 -0.00198 2.87657 D74 -0.26433 0.00002 0.00327 -0.00515 -0.00188 -0.26621 D75 -0.27517 -0.00002 0.00331 -0.00661 -0.00330 -0.27846 D76 2.86514 -0.00003 0.00277 -0.00597 -0.00320 2.86194 D77 3.13147 -0.00002 -0.00140 0.00199 0.00059 3.13207 D78 -0.02688 -0.00004 -0.00204 0.00272 0.00068 -0.02619 D79 -0.00885 -0.00001 -0.00086 0.00136 0.00050 -0.00835 D80 3.11598 -0.00003 -0.00150 0.00209 0.00059 3.11657 D81 -3.13454 0.00002 0.00145 -0.00202 -0.00057 -3.13511 D82 -0.00368 0.00007 0.00281 -0.00369 -0.00087 -0.00456 D83 0.00580 0.00001 0.00092 -0.00140 -0.00048 0.00532 D84 3.13665 0.00006 0.00228 -0.00307 -0.00078 3.13587 D85 0.00617 -0.00001 -0.00007 -0.00003 -0.00010 0.00607 D86 3.13895 -0.00001 -0.00006 -0.00008 -0.00014 3.13881 D87 -3.11890 0.00001 0.00057 -0.00076 -0.00019 -3.11909 D88 0.01388 0.00001 0.00058 -0.00081 -0.00022 0.01365 D89 3.13827 0.00002 0.00116 -0.00177 -0.00061 3.13766 D90 -0.00033 0.00002 0.00096 -0.00129 -0.00033 -0.00066 D91 0.00548 0.00001 0.00114 -0.00171 -0.00057 0.00491 D92 -3.13312 0.00002 0.00094 -0.00123 -0.00029 -3.13342 D93 -3.14127 -0.00001 -0.00110 0.00173 0.00063 -3.14064 D94 0.00489 -0.00003 -0.00166 0.00229 0.00063 0.00551 D95 -0.00267 -0.00002 -0.00090 0.00125 0.00035 -0.00232 D96 -3.13970 -0.00004 -0.00146 0.00181 0.00036 -3.13934 D97 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00007 D98 -3.13096 -0.00004 -0.00140 0.00176 0.00036 -3.13060 D99 3.13690 0.00002 0.00051 -0.00045 0.00005 3.13695 D100 0.00606 -0.00002 -0.00084 0.00120 0.00035 0.00642 D101 -3.13219 0.00011 0.00260 -0.00044 0.00215 -3.13004 D102 0.01008 0.00028 0.00195 0.00320 0.00514 0.01521 D103 0.00650 -0.00041 -0.00473 -0.00002 -0.00474 0.00175 D104 -3.13443 -0.00025 -0.00538 0.00363 -0.00175 -3.13618 D105 -0.01284 0.00061 0.00142 0.00379 0.00521 -0.00763 D106 3.13287 -0.00018 -0.00352 0.00112 -0.00241 3.13046 D107 3.13172 0.00116 0.00890 0.00336 0.01226 -3.13921 D108 -0.00576 0.00037 0.00395 0.00069 0.00465 -0.00111 D109 3.13816 0.00018 0.00218 -0.00047 0.00171 3.13986 D110 -0.00302 0.00017 0.00239 -0.00081 0.00157 -0.00145 D111 -0.00411 0.00002 0.00283 -0.00413 -0.00129 -0.00540 D112 3.13790 0.00000 0.00305 -0.00447 -0.00143 3.13647 D113 3.14035 0.00014 0.00128 0.00060 0.00189 -3.14095 D114 0.00180 -0.00009 -0.00102 0.00049 -0.00053 0.00127 D115 -0.00166 0.00016 0.00107 0.00095 0.00202 0.00036 D116 -3.14021 -0.00008 -0.00123 0.00084 -0.00040 -3.14060 D117 0.00254 -0.00021 -0.00194 -0.00027 -0.00221 0.00033 D118 -3.13670 -0.00038 -0.00295 -0.00123 -0.00418 -3.14088 D119 3.14105 0.00002 0.00039 -0.00014 0.00024 3.14128 D120 0.00181 -0.00014 -0.00062 -0.00111 -0.00174 0.00007 D121 -3.13630 -0.00084 -0.00548 -0.00319 -0.00867 3.13822 D122 0.00124 -0.00005 -0.00061 -0.00056 -0.00117 0.00007 D123 0.00299 -0.00067 -0.00449 -0.00224 -0.00673 -0.00374 D124 3.14053 0.00011 0.00038 0.00038 0.00076 3.14129 Item Value Threshold Converged? Maximum Force 0.002091 0.000002 NO RMS Force 0.000538 0.000001 NO Maximum Displacement 0.372970 0.000006 NO RMS Displacement 0.071898 0.000004 NO Predicted change in Energy=-2.971978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981005 7.954344 6.723615 2 9 0 -1.974840 10.839322 2.771641 3 9 0 2.409985 9.285788 -0.052082 4 8 0 1.103312 8.454494 4.507167 5 7 0 1.110042 11.292162 5.052331 6 7 0 2.157793 11.045160 5.887205 7 7 0 2.647345 12.761459 4.485118 8 7 0 -0.488262 7.369995 6.520078 9 7 0 3.760189 4.129141 12.001301 10 6 0 3.048083 11.949091 5.505047 11 6 0 1.424221 12.313872 4.228485 12 6 0 -0.101905 10.486508 5.109806 13 6 0 -0.043928 9.221349 4.192732 14 6 0 -1.350368 8.363179 4.404076 15 6 0 -1.392189 7.144198 3.459381 16 6 0 -1.469690 7.896525 5.837328 17 6 0 -2.193588 7.231784 8.078685 18 6 0 -0.870278 6.995109 7.799744 19 6 0 2.976523 4.618075 11.291755 20 6 0 0.118739 6.388696 8.708384 21 6 0 -0.129370 6.287088 10.090065 22 6 0 0.800358 5.705080 10.939777 23 6 0 2.012019 5.214939 10.419144 24 6 0 2.275699 5.315685 9.042076 25 6 0 1.335642 5.897068 8.201566 26 6 0 0.088367 9.648419 2.727515 27 6 0 1.203120 9.266348 1.972235 28 6 0 1.316954 9.672053 0.648871 29 6 0 0.357999 10.455050 0.019707 30 6 0 -0.758908 10.842619 0.758636 31 6 0 -0.870572 10.436817 2.081497 32 1 0 4.014536 12.030307 5.983461 33 1 0 0.742067 12.698726 3.485018 34 1 0 0.915324 8.017300 5.361258 35 1 0 -2.207080 9.002964 4.184315 36 1 0 -2.746377 7.008500 8.978624 37 1 0 -1.048397 6.678568 10.510419 38 1 0 0.598150 5.635339 12.002296 39 1 0 3.207789 4.936776 8.638513 40 1 0 1.536304 5.964472 7.139543 41 1 0 1.972132 8.652458 2.421232 42 1 0 0.481824 10.750929 -1.015192 43 1 0 -1.540976 11.452875 0.322754 44 1 0 -0.948460 11.115380 4.836081 45 1 0 -0.220003 10.179743 6.148114 46 1 0 -0.519507 6.507883 3.619081 47 1 0 -2.292343 6.554603 3.645764 48 1 0 -1.405832 7.464769 2.415791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.995354 0.000000 3 F 8.760455 5.441834 0.000000 4 O 4.673803 4.263153 4.815100 0.000000 5 N 5.538129 3.863044 5.636526 2.889569 0.000000 6 N 6.054747 5.179553 6.199525 3.118972 1.362280 7 N 7.732887 5.291051 5.720386 4.575421 2.200879 8 N 2.568396 5.319486 7.433934 2.785868 4.482438 9 N 9.377091 12.771206 13.179457 9.051504 10.325712 10 C 7.334358 5.825191 6.195323 4.121906 2.095832 11 C 6.681106 3.981245 5.335192 3.882711 1.349564 12 C 4.159982 3.016518 5.864845 2.438196 1.456432 13 C 4.078859 2.892362 4.903497 1.415308 2.521671 14 C 2.864679 3.030857 5.903287 2.457542 3.879793 15 C 3.719664 3.803473 5.601188 3.007034 5.099437 16 C 1.752975 4.279447 7.187981 2.949745 4.336080 17 C 1.725784 6.420818 9.566670 5.012017 6.046442 18 C 2.556043 6.424940 8.812406 4.106815 5.471253 19 C 8.215274 11.653851 12.279705 8.016088 9.325106 20 C 3.999872 7.709479 9.507298 4.784050 6.196240 21 C 4.716413 8.814075 10.876748 6.114401 7.208722 22 C 6.093760 10.038954 11.671903 7.002109 8.122401 23 C 6.789076 10.296263 11.241742 6.802348 8.157750 24 C 6.322240 9.375287 9.923883 5.638441 7.279773 25 C 5.005014 8.054145 8.986675 4.499221 6.251049 26 C 5.315989 2.382649 3.639721 2.371229 3.024976 27 C 6.465591 3.634931 2.356853 2.663635 3.687761 28 C 7.637113 4.087123 1.354715 4.051486 4.696597 29 C 7.895876 3.628077 2.362831 4.969407 5.156901 30 C 6.990051 2.351741 3.622550 4.818971 4.704347 31 C 5.671495 1.362980 4.079103 3.702661 3.671554 32 H 8.130122 6.899773 6.821638 4.841602 3.138144 33 H 6.845358 3.368661 5.190488 4.380501 2.137825 34 H 4.128118 4.798226 5.757371 0.977727 3.295159 35 H 2.854226 2.328475 6.272506 3.371016 4.122763 36 H 2.456570 7.334651 10.645551 6.074943 6.974059 37 H 4.438746 8.835092 11.415972 6.619879 7.465576 38 H 6.786207 10.904435 12.724643 8.023702 8.975728 39 H 7.146588 9.804074 9.750735 5.819896 7.592903 40 H 4.953652 7.427709 7.969563 3.649260 5.737808 41 H 6.597835 4.525897 2.590386 2.268295 3.825431 42 H 8.927554 4.514766 2.606151 6.013012 6.123923 43 H 7.435350 2.561588 4.521820 5.787215 5.424263 44 H 4.205493 2.321977 6.206503 3.376131 2.077365 45 H 3.592594 3.862003 6.793999 2.724033 2.051154 46 H 4.217743 4.647312 5.456749 2.685430 5.253471 47 H 3.450608 4.384486 6.576118 3.985232 5.999927 48 H 4.612831 3.440640 4.895606 3.413094 5.284875 6 7 8 9 10 6 N 0.000000 7 N 2.269623 0.000000 8 N 4.572633 6.560563 0.000000 9 N 9.369160 11.499928 7.654820 0.000000 10 C 1.325048 1.364106 5.874023 10.191175 0.000000 11 C 2.213393 1.327489 5.775025 11.526632 2.097523 12 C 2.454114 3.622708 3.442499 10.140246 3.495395 13 C 3.323417 4.456549 3.006906 10.068547 4.327041 14 C 4.658314 5.944170 2.491407 10.087750 5.780768 15 C 5.806394 6.994541 3.199365 10.421227 6.854762 16 C 4.803647 6.515062 1.306363 8.918486 6.078156 17 C 6.186998 8.180811 2.314411 7.775653 7.506779 18 C 5.406472 7.524042 1.387091 6.878086 6.720203 19 C 8.437233 10.618539 6.507434 1.164751 9.339963 20 C 5.813730 8.052449 2.473880 5.404540 7.054107 21 C 6.747918 9.002392 3.747839 4.841304 7.948389 22 C 7.475798 9.739941 4.895530 3.517246 8.577659 23 C 7.385878 9.621136 5.108658 2.595819 8.400630 24 C 6.541712 8.737479 4.268505 3.516904 7.557065 25 C 5.703950 7.915327 2.885054 4.841692 6.843292 26 C 4.027040 4.396426 4.461754 11.399465 4.665586 27 C 4.404834 4.540504 5.209588 11.554725 4.804348 28 C 5.480198 5.102074 6.559676 12.867437 5.635969 29 C 6.165632 5.522729 7.244898 13.969632 6.289488 30 C 5.903421 5.401035 6.732502 13.852456 6.184325 31 C 4.901479 4.853566 5.408564 12.634605 5.418812 32 H 2.104109 2.156114 6.502435 9.935165 1.081438 33 H 3.241768 2.152724 6.254652 12.452867 3.155974 34 H 3.314858 5.125872 1.931818 8.203731 4.475301 35 H 5.111019 6.146724 3.328170 10.975779 6.167717 36 H 7.064162 9.076364 3.357709 7.730633 8.369645 37 H 7.121860 9.325466 4.088355 5.643120 8.343459 38 H 8.312220 10.558824 5.851840 3.502446 9.385089 39 H 6.781190 8.876398 4.906028 3.502252 7.682232 40 H 5.269535 7.381018 2.541279 5.652503 6.385353 41 H 4.215740 4.647519 4.949625 10.744081 4.640622 42 H 7.109046 6.243807 8.315773 14.967460 7.108783 43 H 6.694045 6.048116 7.495662 14.769153 6.939874 44 H 3.280030 3.970210 4.132256 11.059805 4.137021 45 H 2.543803 4.201488 2.846929 9.311902 3.771540 46 H 5.735783 7.063015 3.026549 9.707514 6.774313 47 H 6.707673 7.976848 3.490165 10.598633 7.815215 48 H 6.129383 6.983215 4.206672 11.388424 7.034913 11 12 13 14 15 11 C 0.000000 12 C 2.538709 0.000000 13 C 3.423513 1.563654 0.000000 14 C 4.830855 2.562274 1.577310 0.000000 15 C 5.937105 3.944588 2.582667 1.542761 0.000000 16 C 5.520512 3.017969 2.548068 1.512023 2.495322 17 C 7.330771 4.876742 4.866214 3.936220 4.689123 18 C 6.804988 4.473928 4.318511 3.692244 4.374171 19 C 10.560526 9.062655 8.983840 8.954771 9.317351 20 C 7.541982 5.458069 5.333057 4.958218 5.514138 21 C 8.549497 6.514512 6.587543 6.175068 6.804066 22 C 9.439638 7.593727 7.655036 7.376076 7.926830 23 C 9.437405 7.774778 7.684168 7.576154 7.984295 24 C 8.536410 6.917597 6.644623 6.629225 6.925557 25 C 7.547754 5.717384 5.387467 5.264721 5.611124 26 C 3.337972 2.532569 1.531911 2.555906 2.999799 27 C 3.798283 3.610573 2.547109 3.640037 3.667527 28 C 4.450207 4.751467 3.822837 4.788457 4.650642 29 C 4.722908 5.110931 4.370092 5.149479 5.084905 30 C 4.355512 4.414878 3.864288 4.448222 4.623136 31 C 3.660461 3.124736 2.572551 3.150326 3.607213 32 H 3.141669 4.482373 5.250532 6.687637 7.712180 33 H 1.079902 2.871607 3.634666 4.901012 5.950503 34 H 4.472436 2.682345 1.932706 2.483786 3.115134 35 H 4.914307 2.736640 2.174164 1.091593 2.155131 36 H 8.252556 5.835883 5.924921 4.970965 5.684565 37 H 8.793929 6.675543 6.883884 6.341651 7.074754 38 H 10.281894 8.457561 8.617483 8.304865 8.900534 39 H 8.777870 7.362429 6.978266 7.102639 7.270207 40 H 6.985822 5.220381 4.667770 4.644292 4.848857 41 H 4.119748 3.859249 2.743419 3.879995 3.830308 42 H 5.552212 6.158430 5.453303 6.198931 6.045018 43 H 4.978800 5.091234 4.711432 5.122474 5.331535 44 H 2.726751 1.089523 2.195319 2.814742 4.226403 45 H 3.308014 1.089098 2.184729 2.760309 4.221118 46 H 6.152963 4.269205 2.813920 2.179144 1.091776 47 H 6.879069 4.733003 3.530733 2.175615 1.092080 48 H 5.899904 4.253099 2.845677 2.182543 1.091802 16 17 18 19 20 16 C 0.000000 17 C 2.447364 0.000000 18 C 2.241188 1.372944 0.000000 19 C 7.763236 6.624601 5.713344 0.000000 20 C 3.611042 2.540507 1.473607 4.239792 0.000000 21 C 4.740519 3.033001 2.509144 3.725081 1.407453 22 C 5.999211 4.413659 3.783517 2.457878 2.431264 23 C 6.348720 5.218481 4.282276 1.431071 2.808721 24 C 5.564089 4.957225 3.776376 2.457411 2.432114 25 C 4.178198 3.775187 2.496645 3.725263 1.406917 26 C 3.894561 6.299401 5.804012 10.343694 6.811572 27 C 4.894821 7.277762 6.589186 10.564320 7.404895 28 C 6.151257 8.572103 7.942607 11.898229 8.784754 29 C 6.612958 9.046942 8.602839 12.960942 9.596124 30 C 5.914202 8.287312 8.024521 12.792380 9.154572 31 C 4.573652 6.927400 6.674107 11.553647 7.828260 32 H 6.869225 8.121367 7.246621 9.175873 7.377684 33 H 5.786740 7.720576 7.331286 11.455778 8.215142 34 H 2.435061 4.203187 3.190527 7.139612 3.806593 35 H 2.121415 4.278244 4.346246 9.829176 5.719356 36 H 3.505176 1.079501 2.215781 6.619387 2.943820 37 H 4.847545 2.744238 2.734901 4.588692 2.166463 38 H 6.884458 5.073181 4.654750 2.682602 3.412805 39 H 6.203673 5.895366 4.644447 2.682303 3.413969 40 H 3.803235 4.049711 2.699947 4.596507 2.156552 41 H 4.907880 7.167867 6.305117 9.796491 6.934549 42 H 7.675485 10.111420 9.676646 13.974848 10.663435 43 H 6.562258 8.854263 8.730802 13.690919 9.935762 44 H 3.411041 5.210292 5.076027 9.964747 6.202837 45 H 2.621334 4.038887 3.645907 8.222346 4.587131 46 H 2.784204 4.818158 4.223550 8.640806 5.130553 47 H 2.698233 4.485433 4.412694 9.485371 5.609898 48 H 3.449262 5.722168 5.430871 10.300070 6.563458 21 22 23 24 25 21 C 0.000000 22 C 1.387493 0.000000 23 C 2.417300 1.406918 0.000000 24 C 2.797545 2.435062 1.405700 0.000000 25 C 2.421736 2.796639 2.416700 1.388586 0.000000 26 C 8.096486 9.137728 9.083905 7.964338 6.752300 27 C 8.749325 9.657207 9.403112 8.169506 7.083373 28 C 10.133409 11.041127 10.761376 9.504895 8.443581 29 C 10.909699 11.916619 11.761923 10.559062 9.416676 30 C 10.403112 11.510049 11.518430 10.410149 9.178388 31 C 9.050237 10.180887 10.251522 9.196449 7.932966 32 H 8.186618 8.654738 8.374640 7.580556 7.050750 33 H 9.246358 10.221932 10.281145 9.367081 8.298234 34 H 5.142629 6.039821 5.885420 4.764217 3.569229 35 H 6.824276 8.096726 8.427515 7.568961 6.191589 36 H 2.933336 4.257270 5.285290 5.300084 4.301393 37 H 1.083774 2.133054 3.393624 3.881120 3.409573 38 H 2.147252 1.083836 2.163823 3.417492 3.880457 39 H 3.881620 3.417869 2.162843 1.084079 2.148957 40 H 3.403546 3.879520 3.397629 2.141789 1.082913 41 H 8.295920 9.089868 8.705442 7.420363 6.435025 42 H 11.984414 12.980113 12.795809 11.571885 10.451679 43 H 11.139046 12.297974 12.388410 11.325135 10.060696 44 H 7.182455 8.341751 8.645821 7.856338 6.616221 45 H 5.540754 6.635041 6.919024 6.185677 4.997800 46 H 6.486493 7.481920 7.370291 6.216381 4.981349 47 H 6.802869 7.968005 8.136394 7.177890 5.860884 48 H 7.868340 8.978982 8.988721 7.879079 6.591552 26 27 28 29 30 26 C 0.000000 27 C 1.399679 0.000000 28 C 2.414694 1.388829 0.000000 29 C 2.838236 2.437131 1.388713 0.000000 30 C 2.453665 2.794102 2.385681 1.394169 0.000000 31 C 1.399456 2.383723 2.724436 2.400146 1.388202 32 H 5.629332 5.624364 6.426209 7.170639 7.176013 33 H 3.210219 3.779193 4.187478 4.146079 3.623702 34 H 3.206401 3.623317 5.010600 5.897915 5.654167 35 H 2.794272 4.073345 5.036453 5.102171 4.149314 36 H 7.353999 8.353795 9.643130 10.088511 9.285402 37 H 8.407487 9.201442 10.573834 11.238096 10.607563 38 H 10.118609 10.684210 12.071123 12.917807 12.465041 39 H 8.177424 8.197753 9.478000 10.623392 10.616313 40 H 5.927392 6.141211 7.478175 8.499751 8.353460 41 H 2.152747 1.081591 2.147113 3.409118 3.875514 42 H 3.921505 3.413059 2.151865 1.083464 2.166631 43 H 3.419605 3.877080 3.383111 2.166472 1.083530 44 H 2.770024 4.031107 4.974737 5.033917 4.090951 45 H 3.475326 4.505279 5.732509 6.161757 5.456766 46 H 3.320747 3.645363 4.712399 5.413468 5.198979 47 H 4.010319 4.729960 5.632663 5.948621 5.392032 48 H 2.664231 3.201415 3.925261 4.218305 3.817662 31 32 33 34 35 31 C 0.000000 32 H 6.452040 0.000000 33 H 3.112348 4.171097 0.000000 34 H 4.449756 5.108471 5.046389 0.000000 35 H 2.874723 7.149142 4.779659 3.479388 0.000000 36 H 7.927318 8.938652 8.644513 5.245100 5.220548 37 H 9.230535 8.646834 9.423604 5.671178 6.838491 38 H 11.119064 9.423040 11.065991 7.062416 8.962758 39 H 9.480397 7.616976 9.637746 5.048308 8.105218 40 H 7.167898 6.653760 7.703021 2.786039 5.654974 41 H 3.373474 5.317025 4.360847 3.188107 4.549410 42 H 3.393689 7.943426 4.910553 6.951243 6.109048 43 H 2.138923 7.952405 4.094429 6.574429 4.621408 44 H 2.838000 5.175413 2.681461 3.653437 2.543860 45 H 4.126343 4.624178 3.789846 2.565984 3.031467 46 H 4.233666 7.526288 6.319499 2.715191 3.064771 47 H 4.420401 8.673228 6.854468 3.920655 2.508342 48 H 3.038309 7.934280 5.757692 3.790625 2.477039 36 37 38 39 40 36 H 0.000000 37 H 2.310495 0.000000 38 H 4.713175 2.454616 0.000000 39 H 6.313462 4.965178 4.314307 0.000000 40 H 4.776355 4.307368 4.963348 2.469196 0.000000 41 H 8.244169 8.857471 10.138423 7.347634 5.447722 42 H 11.149145 12.319311 13.987058 11.594364 9.514295 43 H 9.804568 11.261668 13.222378 11.582839 9.276898 44 H 6.104067 7.203708 9.153005 8.361102 6.165375 45 H 4.944809 5.654570 7.456033 6.740960 4.672907 46 H 5.825313 6.913711 8.502281 6.446380 4.112823 47 H 5.371365 6.977554 8.889973 7.602391 5.216635 48 H 6.713868 8.140570 9.963124 8.148528 5.763757 41 42 43 44 45 41 H 0.000000 42 H 4.293438 0.000000 43 H 4.958616 2.524787 0.000000 44 H 4.519661 6.034561 4.564548 0.000000 45 H 4.585598 7.220234 6.107426 1.768473 0.000000 46 H 3.498901 6.362593 6.030100 4.784779 4.468587 47 H 4.907772 6.857819 5.966575 4.901384 4.868058 48 H 3.580680 5.112117 4.506002 4.403857 4.765240 46 47 48 46 H 0.000000 47 H 1.773652 0.000000 48 H 1.774573 1.768372 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): 0.2259426 0.0709365 0.0646329 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 3100.7947473636 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.052396 -0.002726 0.006414 Rot= 0.999999 0.000080 -0.000788 0.001239 Ang= 0.17 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3714. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2287 267. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3714. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2572 555. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44410987 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000274802 0.000721847 -0.000240644 2 9 -0.000569293 -0.000009491 0.000403104 3 9 -0.000930576 0.000326129 0.000432802 4 8 -0.001136253 0.000849443 -0.000623392 5 7 -0.000308722 -0.001157389 0.000965416 6 7 -0.000028984 -0.000568038 0.000158611 7 7 -0.000851412 -0.000372009 -0.000304419 8 7 0.000065313 0.000710959 0.000386562 9 7 -0.000573967 0.000505171 -0.000542575 10 6 -0.001234096 0.000321612 -0.000643502 11 6 0.001544530 0.001003607 0.000578077 12 6 0.001024575 -0.000265095 -0.000449028 13 6 0.000526211 0.000190016 0.000049859 14 6 0.000763628 0.000249082 0.000111446 15 6 0.000055064 0.000005683 0.000389382 16 6 -0.000180763 -0.000592464 -0.000199567 17 6 0.000059148 -0.000068957 -0.000373663 18 6 0.000403600 -0.000026790 -0.000340840 19 6 0.000914924 -0.000901050 0.000935992 20 6 0.000285674 -0.000028491 0.000061597 21 6 0.000489152 -0.000200180 -0.000722853 22 6 0.000421017 -0.000053178 -0.000866471 23 6 0.000068280 0.000098456 0.000115792 24 6 -0.000849571 0.000254330 0.000633078 25 6 -0.000649356 0.000128391 0.000190216 26 6 -0.000198894 -0.000013416 -0.000453960 27 6 -0.000174611 -0.000083176 0.000029008 28 6 0.000969567 -0.000260511 -0.000630798 29 6 0.000164564 -0.000157227 0.000066711 30 6 0.000125207 -0.000161203 0.000235537 31 6 0.000370200 -0.000047814 -0.000083432 32 1 0.000102221 0.000015362 0.000007034 33 1 0.000017783 0.000234335 -0.000428212 34 1 0.000545485 -0.001098167 0.000849558 35 1 -0.000444147 0.000562583 -0.000329056 36 1 -0.000055479 -0.000095405 0.000193198 37 1 -0.000375386 0.000251281 0.000031328 38 1 0.000210181 -0.000124200 0.000291857 39 1 0.000230395 -0.000088145 0.000146174 40 1 -0.000120793 0.000257090 -0.000335901 41 1 0.000085412 0.000125624 0.000104660 42 1 0.000143608 0.000008769 -0.000179342 43 1 -0.000285453 0.000158958 -0.000028300 44 1 -0.000245796 0.000400148 -0.000359759 45 1 -0.000044711 -0.000400293 0.000780422 46 1 0.000349647 -0.000161755 0.000013306 47 1 -0.000432090 -0.000458500 0.000159508 48 1 0.000029772 0.000014069 -0.000184524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544530 RMS 0.000476505 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 0.001750890 RMS 0.000362078 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= -1.71D-04 DEPred=-2.97D-04 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.2426D-01 6.2023D-01 Trust test= 5.77D-01 RLast= 2.07D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00231 0.00359 0.00564 0.00656 Eigenvalues --- 0.00970 0.01106 0.01161 0.01329 0.01475 Eigenvalues --- 0.01599 0.01624 0.01676 0.01738 0.01750 Eigenvalues --- 0.01926 0.02021 0.02024 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 --- 0.02458 0.02489 0.02737 0.04158 0.04385 Eigenvalues --- 0.04710 0.05347 0.05405 0.05496 0.05573 Eigenvalues --- 0.05859 0.06711 0.07493 0.09644 0.12688 Eigenvalues --- 0.15671 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.16309 0.16967 Eigenvalues --- 0.17683 0.18184 0.20040 0.21770 0.22053 Eigenvalues --- 0.22386 0.22693 0.23118 0.23524 0.23719 Eigenvalues --- 0.23744 0.24295 0.24610 0.24946 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25243 Eigenvalues --- 0.25820 0.26440 0.27359 0.28254 0.28832 Eigenvalues --- 0.29206 0.30339 0.32146 0.34015 0.34350 Eigenvalues --- 0.34437 0.34498 0.34616 0.34797 0.35142 Eigenvalues --- 0.35351 0.35366 0.35388 0.35443 0.35456 Eigenvalues --- 0.35494 0.35678 0.35761 0.35869 0.35937 Eigenvalues --- 0.36279 0.38026 0.40693 0.41159 0.41874 Eigenvalues --- 0.42368 0.42652 0.43274 0.44761 0.45170 Eigenvalues --- 0.45963 0.46077 0.46106 0.46411 0.46529 Eigenvalues --- 0.47236 0.47518 0.47743 0.48724 0.50399 Eigenvalues --- 0.51440 0.52484 0.52679 0.54635 0.58627 Eigenvalues --- 0.61634 0.63491 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.76880711D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48962 0.22087 0.23744 0.05207 Iteration 1 RMS(Cart)= 0.05891414 RMS(Int)= 0.00035845 Iteration 2 RMS(Cart)= 0.00097605 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31264 -0.00009 0.00218 -0.00343 -0.00126 3.31139 R2 3.26126 0.00034 0.00067 -0.00040 0.00028 3.26154 R3 2.57566 0.00066 0.00093 -0.00081 0.00012 2.57578 R4 2.56004 -0.00107 -0.00255 0.00285 0.00030 2.56034 R5 2.67454 -0.00029 -0.00195 0.00255 0.00060 2.67514 R6 1.84764 0.00113 -0.00055 0.00187 0.00132 1.84896 R7 2.57434 -0.00053 0.00053 -0.00134 -0.00081 2.57352 R8 2.55031 0.00093 0.00123 -0.00090 0.00034 2.55064 R9 2.75226 -0.00094 -0.00244 0.00242 -0.00002 2.75224 R10 2.50398 -0.00002 -0.00032 0.00045 0.00012 2.50410 R11 2.57779 -0.00037 -0.00011 -0.00021 -0.00032 2.57747 R12 2.50859 -0.00157 -0.00152 0.00085 -0.00067 2.50792 R13 2.46867 -0.00036 -0.00112 0.00138 0.00026 2.46893 R14 2.62122 -0.00071 -0.00035 -0.00016 -0.00051 2.62071 R15 2.20106 -0.00093 -0.00037 0.00019 -0.00017 2.20089 R16 2.04362 0.00009 0.00023 -0.00026 -0.00003 2.04359 R17 2.04072 0.00037 0.00047 -0.00021 0.00026 2.04098 R18 2.95488 -0.00045 -0.00003 -0.00066 -0.00070 2.95418 R19 2.05890 0.00051 0.00059 -0.00004 0.00056 2.05946 R20 2.05810 0.00086 0.00073 -0.00004 0.00070 2.05879 R21 2.98068 -0.00091 -0.00153 0.00104 -0.00049 2.98019 R22 2.89489 0.00004 0.00044 -0.00057 -0.00013 2.89476 R23 2.91540 0.00025 0.00004 0.00038 0.00042 2.91582 R24 2.85731 -0.00084 -0.00094 0.00020 -0.00074 2.85657 R25 2.06281 0.00074 0.00082 -0.00047 0.00035 2.06316 R26 2.06316 0.00038 0.00025 0.00012 0.00038 2.06353 R27 2.06373 0.00063 0.00062 -0.00003 0.00059 2.06432 R28 2.06321 0.00018 0.00052 -0.00047 0.00004 2.06325 R29 2.59449 0.00026 0.00016 0.00001 0.00018 2.59467 R30 2.03996 0.00021 0.00027 -0.00014 0.00014 2.04010 R31 2.78471 -0.00005 -0.00006 0.00008 0.00003 2.78474 R32 2.70433 0.00063 0.00045 0.00008 0.00053 2.70487 R33 2.65970 -0.00054 -0.00037 -0.00002 -0.00039 2.65931 R34 2.65869 -0.00079 -0.00035 -0.00032 -0.00067 2.65802 R35 2.62198 0.00040 -0.00006 0.00050 0.00045 2.62243 R36 2.04804 0.00042 0.00053 -0.00021 0.00032 2.04835 R37 2.65869 -0.00058 -0.00018 -0.00038 -0.00056 2.65813 R38 2.04815 0.00026 0.00040 -0.00025 0.00015 2.04830 R39 2.65639 -0.00038 -0.00028 0.00000 -0.00028 2.65611 R40 2.62405 0.00045 -0.00001 0.00048 0.00047 2.62452 R41 2.04861 0.00017 0.00037 -0.00032 0.00005 2.04866 R42 2.04641 0.00032 0.00026 0.00002 0.00029 2.04670 R43 2.64501 -0.00004 0.00011 -0.00023 -0.00012 2.64489 R44 2.64459 -0.00021 -0.00040 0.00057 0.00017 2.64476 R45 2.62451 0.00014 0.00046 -0.00059 -0.00013 2.62438 R46 2.04391 0.00003 0.00003 0.00005 0.00008 2.04399 R47 2.62429 -0.00007 0.00043 -0.00074 -0.00031 2.62398 R48 2.63460 0.00036 -0.00007 0.00047 0.00040 2.63500 R49 2.04745 0.00019 0.00030 -0.00019 0.00011 2.04756 R50 2.62332 -0.00005 -0.00008 0.00009 0.00001 2.62333 R51 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-0.01464 0.00027 0.00336 0.00351 0.00686 -0.00778 D27 -3.11391 -0.00011 -0.00551 0.00398 -0.00151 -3.11542 D28 0.01678 -0.00010 -0.00240 0.00050 -0.00190 0.01488 D29 -3.13666 -0.00012 -0.00209 -0.00083 -0.00291 -3.13958 D30 0.95584 -0.00003 -0.01018 -0.00541 -0.01560 0.94024 D31 3.06945 -0.00026 -0.01343 -0.00299 -0.01642 3.05303 D32 -1.09386 -0.00035 -0.01311 -0.00279 -0.01589 -1.10975 D33 3.08226 0.00012 -0.00896 -0.00583 -0.01479 3.06747 D34 -1.08731 -0.00010 -0.01221 -0.00341 -0.01561 -1.10293 D35 1.03257 -0.00019 -0.01188 -0.00320 -0.01508 1.01748 D36 -1.11548 0.00007 -0.00944 -0.00508 -0.01453 -1.13001 D37 0.99813 -0.00015 -0.01269 -0.00267 -0.01535 0.98278 D38 3.11801 -0.00024 -0.01237 -0.00246 -0.01482 3.10319 D39 -1.09571 0.00039 0.02119 0.02330 0.04449 -1.05122 D40 1.04543 0.00040 0.01833 0.02536 0.04369 1.08912 D41 3.10772 0.00002 0.01858 0.02336 0.04194 -3.13352 D42 3.07949 0.00073 0.02146 0.02506 0.04652 3.12601 D43 -1.06256 0.00074 0.01861 0.02712 0.04572 -1.01684 D44 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-0.00043 0.00047 0.00004 -3.14056 D117 0.00033 0.00001 0.00016 -0.00082 -0.00067 -0.00034 D118 -3.14088 0.00003 0.00067 -0.00181 -0.00114 3.14116 D119 3.14128 0.00001 0.00009 0.00015 0.00024 3.14152 D120 0.00007 0.00003 0.00060 -0.00083 -0.00023 -0.00016 D121 3.13822 0.00010 0.00172 -0.00369 -0.00197 3.13625 D122 0.00007 -0.00002 0.00028 -0.00106 -0.00078 -0.00071 D123 -0.00374 0.00008 0.00121 -0.00273 -0.00152 -0.00526 D124 3.14129 -0.00004 -0.00022 -0.00010 -0.00032 3.14097 Item Value Threshold Converged? Maximum Force 0.001751 0.000002 NO RMS Force 0.000362 0.000001 NO Maximum Displacement 0.220252 0.000006 NO RMS Displacement 0.059099 0.000004 NO Predicted change in Energy=-1.119213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982420 7.939738 6.685383 2 9 0 -1.972768 10.866228 2.819480 3 9 0 2.346920 9.345016 -0.120346 4 8 0 1.116532 8.413858 4.439426 5 7 0 1.137528 11.224654 5.080233 6 7 0 2.186414 10.941063 5.901239 7 7 0 2.679438 12.706705 4.559923 8 7 0 -0.485254 7.366678 6.504303 9 7 0 3.756625 4.224499 12.047457 10 6 0 3.078310 11.855180 5.547915 11 6 0 1.453328 12.274602 4.293034 12 6 0 -0.080384 10.426736 5.114640 13 6 0 -0.035629 9.188127 4.161903 14 6 0 -1.339283 8.325599 4.370765 15 6 0 -1.368138 7.094861 3.440577 16 6 0 -1.466964 7.874971 5.808005 17 6 0 -2.199770 7.234123 8.052278 18 6 0 -0.872605 7.004347 7.785686 19 6 0 2.969157 4.695322 11.330066 20 6 0 0.114846 6.415747 8.707666 21 6 0 -0.140958 6.328347 10.088705 22 6 0 0.787613 5.762813 10.951097 23 6 0 2.005816 5.275190 10.444345 24 6 0 2.276987 5.362182 9.067946 25 6 0 1.338146 5.927101 8.214536 26 6 0 0.075408 9.653449 2.706675 27 6 0 1.173853 9.281967 1.922876 28 6 0 1.269569 9.722579 0.609346 29 6 0 0.308266 10.531218 0.017677 30 6 0 -0.792006 10.909839 0.786015 31 6 0 -0.885715 10.469500 2.099193 32 1 0 4.047233 11.913755 6.024604 33 1 0 0.770491 12.690423 3.566867 34 1 0 0.940056 7.944113 5.279376 35 1 0 -2.197457 8.959176 4.138182 36 1 0 -2.757313 7.017335 8.950958 37 1 0 -1.065497 6.718444 10.498560 38 1 0 0.579541 5.703940 12.013223 39 1 0 3.214558 4.985566 8.674999 40 1 0 1.545108 5.984395 7.152973 41 1 0 1.944318 8.649110 2.342173 42 1 0 0.417832 10.854004 -1.010830 43 1 0 -1.574738 11.539974 0.380319 44 1 0 -0.922035 11.071173 4.861608 45 1 0 -0.198596 10.089475 6.143824 46 1 0 -0.490394 6.467806 3.610214 47 1 0 -2.263835 6.499467 3.631761 48 1 0 -1.381496 7.402613 2.393106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952671 0.000000 3 F 8.757546 5.442092 0.000000 4 O 4.697927 4.264051 4.813775 0.000000 5 N 5.508280 3.861790 5.660538 2.882993 0.000000 6 N 6.028240 5.177030 6.231582 3.109391 1.361850 7 N 7.700531 5.297124 5.772039 4.570091 2.201065 8 N 2.568467 5.295043 7.471346 2.815319 4.421015 9 N 9.379210 12.731618 13.276385 9.077607 10.217829 10 C 7.304585 5.825443 6.242198 4.113395 2.093544 11 C 6.647573 3.986604 5.372047 3.878170 1.349742 12 C 4.132094 3.006997 5.870860 2.437253 1.456423 13 C 4.075536 2.893205 4.902939 1.415622 2.523305 14 C 2.864654 3.043450 5.898931 2.458359 3.878461 15 C 3.721356 3.869697 5.616496 2.985136 5.101179 16 C 1.752310 4.258490 7.200839 2.972854 4.305044 17 C 1.725931 6.373845 9.587494 5.044039 5.991239 18 C 2.556745 6.386525 8.851521 4.140150 5.401027 19 C 8.217091 11.616057 12.374116 8.046157 9.222116 20 C 4.000654 7.670440 9.565383 4.818059 6.109806 21 C 4.717318 8.762964 10.932271 6.151828 7.119911 22 C 6.094954 9.989382 11.740548 7.038330 8.026281 23 C 6.790590 10.258041 11.326629 6.833821 8.057526 24 C 6.323114 9.348705 10.014618 5.664149 7.181141 25 C 5.005628 8.028933 9.064768 4.525983 6.158585 26 C 5.302568 2.382978 3.639635 2.371277 3.038184 27 C 6.462016 3.635246 2.356866 2.662691 3.707325 28 C 7.627329 4.087221 1.354876 4.050393 4.718315 29 C 7.874178 3.628423 2.362675 4.968740 5.176679 30 C 6.958589 2.351825 3.622570 4.818699 4.718318 31 C 5.641720 1.363045 4.079307 3.702884 3.681083 32 H 8.102188 6.900040 6.873856 4.832295 3.135774 33 H 6.810175 3.378128 5.222300 4.378369 2.138568 34 H 4.166856 4.803581 5.753155 0.978427 3.292507 35 H 2.853709 2.329444 6.239815 3.372039 4.140287 36 H 2.456487 7.281793 10.665826 6.108262 6.917646 37 H 4.439197 8.774709 11.458823 6.659488 7.383597 38 H 6.787654 10.848430 12.790800 8.061912 8.880089 39 H 7.147604 9.786606 9.854729 5.839090 7.494171 40 H 4.953838 7.415316 8.052195 3.667329 5.650016 41 H 6.606014 4.526257 2.590439 2.266946 3.844646 42 H 8.904288 4.515129 2.606029 6.012303 6.144623 43 H 7.395748 2.561614 4.521936 5.787218 5.435532 44 H 4.168600 2.305717 6.203672 3.375695 2.076814 45 H 3.558697 3.847375 6.802477 2.728044 2.050630 46 H 4.222966 4.708377 5.499615 2.656487 5.238195 47 H 3.451862 4.451194 6.590487 3.967883 5.999561 48 H 4.612494 3.539496 4.898107 3.383812 5.307931 6 7 8 9 10 6 N 0.000000 7 N 2.271496 0.000000 8 N 4.503079 6.504751 0.000000 9 N 9.238712 11.365356 7.654632 0.000000 10 C 1.325114 1.363936 5.810363 10.046465 0.000000 11 C 2.214061 1.327136 5.721497 11.412292 2.095522 12 C 2.453904 3.622511 3.385120 10.062521 3.493642 13 C 3.321980 4.462108 3.001112 10.059858 4.327912 14 C 4.649037 5.948108 2.490156 10.085579 5.775704 15 C 5.786447 7.009180 3.199967 10.420200 6.846343 16 C 4.770407 6.488144 1.306502 8.918666 6.047250 17 C 6.132453 8.121107 2.313733 7.778041 7.448768 18 C 5.329772 7.452479 1.386819 6.878955 6.644391 19 C 8.312287 10.492903 6.508232 1.164659 9.203735 20 C 5.713660 7.959714 2.473701 5.405398 6.953674 21 C 6.650464 8.899748 3.747613 4.842937 7.844000 22 C 7.366952 9.625162 4.895564 3.519013 8.459232 23 C 7.264609 9.503031 5.109176 2.596007 8.271731 24 C 6.415618 8.627065 4.268518 3.515841 7.429116 25 C 5.586655 7.817819 2.884800 4.841403 6.729128 26 C 4.039745 4.420167 4.468293 11.413810 4.683769 27 C 4.427782 4.577077 5.235499 11.608438 4.836248 28 C 5.507217 5.147795 6.586364 12.932312 5.675297 29 C 6.189646 5.566615 7.260875 14.013618 6.325311 30 C 5.919247 5.433418 6.734012 13.863762 6.208761 31 C 4.910795 4.875510 5.403043 12.630096 5.433902 32 H 2.103329 2.155209 6.438125 9.771584 1.081422 33 H 3.242590 2.151860 6.208678 12.349464 3.154078 34 H 3.304820 5.121069 1.966059 8.220433 4.465500 35 H 5.123922 6.164896 3.326593 10.973828 6.181255 36 H 7.009769 9.011569 3.357143 7.734315 8.309028 37 H 7.038522 9.227741 4.087905 5.645503 8.250217 38 H 8.207670 10.440305 5.852067 3.504823 9.267244 39 H 6.649719 8.765625 4.906142 3.499505 7.549093 40 H 5.152346 7.293837 2.540443 5.651904 6.276387 41 H 4.240119 4.682189 4.987061 10.819157 4.673500 42 H 7.135276 6.291316 8.333921 15.020544 7.148261 43 H 6.707125 6.076871 7.490431 14.766913 6.960910 44 H 3.280277 3.966937 4.075845 10.972841 4.133818 45 H 2.544076 4.200204 2.761474 9.213827 3.769740 46 H 5.694219 7.062128 3.030471 9.708588 6.746417 47 H 6.684536 7.989195 3.488109 10.594591 7.803450 48 H 6.128426 7.022797 4.207907 11.388906 7.047556 11 12 13 14 15 11 C 0.000000 12 C 2.538093 0.000000 13 C 3.429361 1.563286 0.000000 14 C 4.837286 2.559874 1.577051 0.000000 15 C 5.959619 3.944894 2.584115 1.542984 0.000000 16 C 5.493632 2.985777 2.546124 1.511630 2.494605 17 C 7.272102 4.828488 4.861754 3.935136 4.688155 18 C 6.736777 4.413032 4.312914 3.691230 4.374211 19 C 10.452896 8.987787 8.977560 8.953961 9.317400 20 C 7.456989 5.388504 5.326602 4.956887 5.513861 21 C 8.455146 6.445291 6.581520 6.174126 6.803758 22 C 9.336829 7.521292 7.648768 7.375115 7.926508 23 C 9.334647 7.700416 7.677737 7.575160 7.984205 24 C 8.441549 6.843649 6.637417 6.627425 6.925056 25 C 7.462052 5.645201 5.380091 5.262698 5.610554 26 C 3.359410 2.533878 1.531843 2.556116 3.028004 27 C 3.827743 3.615379 2.546546 3.636297 3.680838 28 C 4.485102 4.755616 3.822282 4.786014 4.677421 29 C 4.757019 5.112827 4.369985 5.150587 5.131776 30 C 4.382155 4.413252 3.864327 4.452892 4.683235 31 C 3.680007 3.121428 2.572808 3.156276 3.663364 32 H 3.139569 4.480679 5.250568 6.680165 7.695789 33 H 1.080042 2.871214 3.642798 4.914172 5.991661 34 H 4.470956 2.689210 1.936046 2.483241 3.070858 35 H 4.933990 2.754850 2.174047 1.091778 2.156408 36 H 8.189298 5.788549 5.920721 4.969963 5.683319 37 H 8.701949 6.611238 6.878457 6.340960 7.074489 38 H 10.175383 8.386343 8.611691 8.304345 8.900471 39 H 8.685251 7.289659 6.970887 7.100684 7.269759 40 H 6.910454 5.150866 4.659305 4.641296 4.847888 41 H 4.146217 3.865999 2.742653 3.873226 3.820281 42 H 5.587604 6.160532 5.453251 6.200149 6.093920 43 H 5.001819 5.087847 4.711732 5.129455 5.400638 44 H 2.722842 1.089817 2.195715 2.820142 4.246104 45 H 3.305912 1.089467 2.183345 2.748847 4.200367 46 H 6.161426 4.254942 2.812707 2.179552 1.091974 47 H 6.899765 4.731789 3.531975 2.176162 1.092391 48 H 5.948296 4.271412 2.850975 2.182847 1.091826 16 17 18 19 20 16 C 0.000000 17 C 2.446315 0.000000 18 C 2.241088 1.373038 0.000000 19 C 7.764180 6.626251 5.714311 0.000000 20 C 3.611024 2.541007 1.473620 4.240747 0.000000 21 C 4.740752 3.034167 2.509218 3.725662 1.407247 22 C 5.999644 4.415015 3.783855 2.458106 2.431444 23 C 6.349387 5.219804 4.282961 1.431354 2.809393 24 C 5.564037 4.957529 3.776351 2.457841 2.432007 25 C 4.177827 3.775114 2.496356 3.726124 1.406562 26 C 3.893602 6.293254 5.806274 10.359521 6.818809 27 C 4.903853 7.290032 6.614234 10.618646 7.441108 28 C 6.158597 8.580557 7.967280 11.962262 8.823338 29 C 6.613243 9.039685 8.612505 13.004159 9.617194 30 C 5.906469 8.263854 8.015907 12.804045 9.152694 31 C 4.563411 6.901713 6.659104 11.550332 7.817030 32 H 6.838498 8.064457 7.169972 9.023078 7.272590 33 H 5.763461 7.662414 7.268402 11.358830 8.138135 34 H 2.465355 4.248715 3.232722 7.161197 3.843182 35 H 2.120714 4.277379 4.345213 9.828405 5.718038 36 H 3.504097 1.079572 2.215886 6.621507 2.944554 37 H 4.847684 2.745322 2.734708 4.589429 2.166134 38 H 6.885223 5.074950 4.655304 2.682215 3.413110 39 H 6.203626 5.895654 4.644487 2.682134 3.413898 40 H 3.802078 4.049034 2.699252 4.597578 2.156103 41 H 4.924239 7.195898 6.346033 9.872433 6.989590 42 H 7.676171 10.104222 9.688332 14.026273 10.688268 43 H 6.550087 8.819863 8.712311 13.689163 9.922555 44 H 3.377621 5.151305 5.009167 9.880982 6.127012 45 H 2.574016 3.974913 3.559216 8.125802 4.490859 46 H 2.786412 4.820907 4.227119 8.643281 5.133522 47 H 2.695005 4.481606 4.409707 9.481721 5.606241 48 H 3.448472 5.720506 5.431161 10.301788 6.564039 21 22 23 24 25 21 C 0.000000 22 C 1.387730 0.000000 23 C 2.417490 1.406624 0.000000 24 C 2.796763 2.434132 1.405552 0.000000 25 C 2.421004 2.796220 2.417193 1.388836 0.000000 26 C 8.099227 9.144112 9.097646 7.982963 6.768804 27 C 8.782560 9.697546 9.453140 8.223968 7.132117 28 C 10.167036 11.084396 10.818896 9.569528 8.499956 29 C 10.922066 11.937635 11.799276 10.606704 9.457645 30 C 10.390090 11.502868 11.526510 10.430034 9.195007 31 C 9.029735 10.164110 10.246139 9.200593 7.935765 32 H 8.078034 8.528162 8.232377 7.437661 6.926397 33 H 9.156479 10.125163 10.188788 9.286254 8.225909 34 H 5.187382 6.078629 5.910660 4.775670 3.583571 35 H 6.823428 8.095875 8.426562 7.567140 6.189559 36 H 2.935045 4.259212 5.287029 5.300698 4.301595 37 H 1.083942 2.133550 3.393948 3.880503 3.408884 38 H 2.147737 1.083915 2.163207 3.416545 3.880117 39 H 3.880865 3.416841 2.162297 1.084106 2.149287 40 H 3.402887 3.879258 3.398287 2.142410 1.083065 41 H 8.351231 9.153264 8.776805 7.493369 6.500878 42 H 11.999728 13.005563 12.840011 11.627480 10.498987 43 H 11.111685 12.275897 12.383558 11.334715 10.067979 44 H 7.101199 8.257328 8.563451 7.779435 6.543090 45 H 5.450825 6.542361 6.821382 6.084925 4.896406 46 H 6.489407 7.484577 7.372839 6.218332 4.983543 47 H 6.799118 7.964086 8.132654 7.173882 5.856935 48 H 7.868622 8.979598 8.990120 7.880441 6.592619 26 27 28 29 30 26 C 0.000000 27 C 1.399615 0.000000 28 C 2.414454 1.388762 0.000000 29 C 2.838206 2.437140 1.388551 0.000000 30 C 2.453540 2.794105 2.385559 1.394380 0.000000 31 C 1.399547 2.383934 2.724478 2.400439 1.388206 32 H 5.647391 5.657455 6.468515 7.209331 7.202006 33 H 3.232071 3.805651 4.219492 4.180021 3.653083 34 H 3.207528 3.620857 5.008063 5.897266 5.655604 35 H 2.774372 4.046913 5.005570 5.072329 4.125216 36 H 7.346051 8.365199 9.649694 10.077135 9.256366 37 H 8.404129 9.226521 10.595938 11.237142 10.581877 38 H 10.122481 10.722434 12.110904 12.933265 12.451215 39 H 8.201480 8.259219 9.553900 10.684100 10.648269 40 H 5.949079 6.194007 7.541153 8.550779 8.382139 41 H 2.152762 1.081635 2.147163 3.409146 3.875564 42 H 3.921534 3.413136 2.151872 1.083523 2.166904 43 H 3.419633 3.877220 3.383114 2.166750 1.083664 44 H 2.765605 4.028666 4.970268 5.026814 4.080857 45 H 3.475512 4.511329 5.737644 6.162931 5.452637 46 H 3.359291 3.679175 4.764055 5.482289 5.272450 47 H 4.034284 4.741339 5.657595 5.994358 5.451233 48 H 2.699473 3.206695 3.948694 4.276228 3.902676 31 32 33 34 35 31 C 0.000000 32 H 6.467511 0.000000 33 H 3.135217 4.169019 0.000000 34 H 4.452480 5.095878 5.048653 0.000000 35 H 2.856435 7.161304 4.801804 3.489508 0.000000 36 H 7.897278 8.879207 8.580080 5.292444 5.219866 37 H 9.200658 8.552633 9.331867 5.724018 6.837881 38 H 11.097096 9.297862 10.963044 7.105846 8.962397 39 H 9.493524 7.464431 9.561971 5.045455 8.103221 40 H 7.180930 6.533847 7.644017 2.777940 5.651998 41 H 3.373714 5.351678 4.382916 3.183193 4.525051 42 H 3.394012 7.987049 4.944908 6.950314 6.078028 43 H 2.138970 7.975226 4.120403 6.576866 4.601068 44 H 2.827414 5.172633 2.676373 3.663389 2.571104 45 H 4.120145 4.622691 3.787448 2.578057 3.048872 46 H 4.295698 7.488505 6.349227 2.647975 3.065900 47 H 4.473158 8.652733 6.894874 3.881565 2.512178 48 H 3.120574 7.937838 5.828353 3.743444 2.476686 36 37 38 39 40 36 H 0.000000 37 H 2.312282 0.000000 38 H 4.715620 2.455519 0.000000 39 H 6.314071 4.964586 4.313134 0.000000 40 H 4.776038 4.306627 4.963165 2.470078 0.000000 41 H 8.273092 8.905790 10.201267 7.425614 5.513970 42 H 11.137270 12.319463 14.006258 11.665141 9.572436 43 H 9.762612 11.219861 13.191841 11.606004 9.298749 44 H 6.043561 7.123346 9.066837 8.287821 6.100202 45 H 4.885190 5.574862 7.368057 6.641262 4.572807 46 H 5.827903 6.916854 8.505224 6.447927 4.114377 47 H 5.367081 6.974015 8.886313 7.598614 5.212703 48 H 6.711686 8.140413 9.963825 8.150337 5.764779 41 42 43 44 45 41 H 0.000000 42 H 4.293524 0.000000 43 H 4.958803 2.525110 0.000000 44 H 4.519947 6.027265 4.552773 0.000000 45 H 4.595572 7.221742 6.100467 1.769512 0.000000 46 H 3.506257 6.435655 6.110230 4.789916 4.429539 47 H 4.898219 6.907024 6.037669 4.920716 4.843948 48 H 3.552096 5.170731 4.605042 4.445553 4.763020 46 47 48 46 H 0.000000 47 H 1.773854 0.000000 48 H 1.774620 1.768746 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): 0.2277482 0.0711994 0.0646324 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 3102.2344283914 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.002372 0.001751 0.003743 Rot= 1.000000 0.000193 -0.000051 -0.000070 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1338 712. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2368 1324. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44413588 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000412086 0.000091823 -0.000232059 2 9 -0.000638634 -0.000192726 0.000228247 3 9 -0.000961167 0.000346949 0.000510655 4 8 -0.001405303 -0.000768988 0.000585673 5 7 -0.001232860 -0.001279440 0.000101558 6 7 0.000085554 0.000289165 -0.000357247 7 7 -0.000901711 -0.000735929 0.000147205 8 7 0.000108233 -0.000056742 -0.000802768 9 7 -0.000633374 0.000247377 -0.000349795 10 6 0.000247127 0.000219204 -0.000001942 11 6 0.001006961 0.000820095 0.000275967 12 6 0.000945743 0.000251911 0.000164759 13 6 0.000311772 0.000243254 0.000300309 14 6 0.000530133 0.000203436 0.000203603 15 6 0.000169647 0.000219922 0.000244792 16 6 0.000599539 -0.000416624 0.000334114 17 6 0.000008554 0.000276731 0.000095172 18 6 0.000201070 -0.000141199 -0.000546453 19 6 0.001018701 -0.000401047 0.000505411 20 6 0.000126403 -0.000026909 0.000094979 21 6 0.000406855 -0.000179382 -0.000404212 22 6 0.000138620 0.000023020 -0.000715880 23 6 -0.000035496 -0.000056040 0.000193989 24 6 -0.000702615 0.000222588 0.000352437 25 6 -0.000280489 0.000022074 0.000154622 26 6 -0.000079532 -0.000113944 -0.000220384 27 6 -0.000195184 -0.000148250 -0.000113354 28 6 0.001136740 -0.000394926 -0.000785545 29 6 -0.000050942 -0.000019154 0.000172940 30 6 0.000138530 -0.000140930 0.000107620 31 6 0.000353103 -0.000108371 -0.000127463 32 1 0.000163985 0.000040503 0.000048842 33 1 -0.000052464 0.000103134 -0.000337801 34 1 0.000288305 0.000696403 0.000377177 35 1 -0.000328791 0.000544038 -0.000338739 36 1 -0.000009277 -0.000042941 0.000196432 37 1 -0.000282371 0.000210506 0.000034182 38 1 0.000135280 -0.000087016 0.000240112 39 1 0.000197378 -0.000079770 0.000081302 40 1 -0.000069179 0.000165048 -0.000182577 41 1 0.000053430 0.000132986 0.000086931 42 1 0.000128450 -0.000004905 -0.000139952 43 1 -0.000211354 0.000114513 0.000011536 44 1 -0.000104102 0.000142385 -0.000204269 45 1 0.000090482 -0.000064420 0.000286775 46 1 0.000139556 -0.000090291 -0.000033658 47 1 -0.000297345 -0.000241676 0.000071844 48 1 0.000154125 0.000164558 -0.000315091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405303 RMS 0.000405224 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 0.001517578 RMS 0.000308853 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= -2.60D-05 DEPred=-1.12D-04 R= 2.32D-01 Trust test= 2.32D-01 RLast= 1.49D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00378 0.00583 0.00816 Eigenvalues --- 0.01007 0.01110 0.01213 0.01451 0.01556 Eigenvalues --- 0.01617 0.01649 0.01738 0.01738 0.01882 Eigenvalues --- 0.02018 0.02021 0.02081 0.02089 0.02098 Eigenvalues --- 0.02121 0.02128 0.02130 0.02133 0.02160 Eigenvalues --- 0.02161 0.02167 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02456 0.02497 0.02949 0.04144 0.04399 Eigenvalues --- 0.05035 0.05370 0.05422 0.05508 0.05573 Eigenvalues --- 0.05880 0.06679 0.07766 0.09661 0.12585 Eigenvalues --- 0.15521 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 0.16301 0.17228 Eigenvalues --- 0.17529 0.18655 0.20411 0.21841 0.22044 Eigenvalues --- 0.22385 0.22577 0.23050 0.23509 0.23703 Eigenvalues --- 0.23748 0.24228 0.24630 0.24906 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25131 0.25213 Eigenvalues --- 0.25408 0.26535 0.27007 0.28232 0.28890 Eigenvalues --- 0.29298 0.30533 0.32106 0.34311 0.34414 Eigenvalues --- 0.34481 0.34506 0.34649 0.34858 0.35197 Eigenvalues --- 0.35340 0.35365 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35691 0.35760 0.35835 0.35946 Eigenvalues --- 0.37051 0.39590 0.40743 0.41211 0.41871 Eigenvalues --- 0.42365 0.42936 0.43458 0.44760 0.45068 Eigenvalues --- 0.46000 0.46077 0.46219 0.46408 0.46631 Eigenvalues --- 0.47232 0.47514 0.47635 0.49019 0.50489 Eigenvalues --- 0.51938 0.52369 0.52660 0.54836 0.58157 Eigenvalues --- 0.61171 0.63651 1.25706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.26420851D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39461 0.31274 0.09960 0.10179 0.09126 Iteration 1 RMS(Cart)= 0.03612067 RMS(Int)= 0.00020155 Iteration 2 RMS(Cart)= 0.00040964 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31139 0.00010 0.00223 -0.00228 -0.00005 3.31134 R2 3.26154 0.00028 0.00045 0.00012 0.00057 3.26210 R3 2.57578 0.00057 0.00068 -0.00012 0.00057 2.57635 R4 2.56034 -0.00114 -0.00216 0.00117 -0.00099 2.55936 R5 2.67514 -0.00068 -0.00186 0.00127 -0.00059 2.67455 R6 1.84896 -0.00006 -0.00092 0.00140 0.00048 1.84944 R7 2.57352 0.00010 0.00066 -0.00087 -0.00021 2.57331 R8 2.55064 0.00056 0.00091 -0.00016 0.00075 2.55139 R9 2.75224 -0.00087 -0.00192 0.00074 -0.00118 2.75106 R10 2.50410 -0.00002 -0.00032 0.00030 -0.00002 2.50408 R11 2.57747 -0.00031 0.00007 -0.00043 -0.00036 2.57710 R12 2.50792 -0.00076 -0.00104 0.00000 -0.00104 2.50689 R13 2.46893 -0.00067 -0.00093 0.00052 -0.00042 2.46851 R14 2.62071 -0.00043 0.00001 -0.00058 -0.00057 2.62014 R15 2.20089 -0.00074 -0.00021 -0.00012 -0.00033 2.20056 R16 2.04359 0.00017 0.00015 0.00001 0.00016 2.04375 R17 2.04098 0.00030 0.00024 0.00022 0.00046 2.04144 R18 2.95418 -0.00009 0.00048 -0.00088 -0.00040 2.95378 R19 2.05946 0.00021 0.00023 0.00035 0.00058 2.06003 R20 2.05879 0.00028 0.00016 0.00053 0.00069 2.05948 R21 2.98019 -0.00119 -0.00035 -0.00141 -0.00176 2.97844 R22 2.89476 0.00007 0.00026 -0.00017 0.00009 2.89486 R23 2.91582 -0.00002 -0.00015 0.00034 0.00019 2.91601 R24 2.85657 -0.00088 -0.00009 -0.00122 -0.00130 2.85526 R25 2.06316 0.00065 0.00043 0.00041 0.00083 2.06399 R26 2.06353 0.00016 0.00000 0.00035 0.00036 2.06389 R27 2.06432 0.00039 0.00024 0.00049 0.00073 2.06505 R28 2.06325 0.00035 0.00042 0.00000 0.00042 2.06368 R29 2.59467 0.00033 -0.00002 0.00033 0.00031 2.59498 R30 2.04010 0.00018 0.00014 0.00011 0.00026 2.04035 R31 2.78474 -0.00001 0.00000 0.00000 0.00000 2.78474 R32 2.70487 0.00042 0.00012 0.00052 0.00064 2.70551 R33 2.65931 -0.00035 -0.00012 -0.00036 -0.00048 2.65883 R34 2.65802 -0.00045 0.00003 -0.00070 -0.00067 2.65734 R35 2.62243 0.00015 -0.00023 0.00052 0.00029 2.62272 R36 2.04835 0.00033 0.00028 0.00025 0.00053 2.04888 R37 2.65813 -0.00031 0.00009 -0.00059 -0.00050 2.65764 R38 2.04830 0.00021 0.00024 0.00008 0.00033 2.04863 R39 2.65611 -0.00026 -0.00012 -0.00024 -0.00036 2.65575 R40 2.62452 0.00017 -0.00020 0.00052 0.00032 2.62484 R41 2.04866 0.00017 0.00026 -0.00003 0.00024 2.04890 R42 2.04670 0.00017 0.00006 0.00026 0.00033 2.04702 R43 2.64489 0.00010 0.00010 -0.00008 0.00002 2.64491 R44 2.64476 -0.00014 -0.00030 0.00023 -0.00007 2.64469 R45 2.62438 0.00017 0.00040 -0.00026 0.00014 2.62452 R46 2.04399 -0.00001 0.00003 0.00002 0.00005 2.04405 R47 2.62398 0.00002 0.00048 -0.00051 -0.00004 2.62394 R48 2.63500 0.00017 -0.00023 0.00050 0.00027 2.63527 R49 2.04756 0.00014 0.00019 0.00004 0.00023 2.04779 R50 2.62333 -0.00007 -0.00005 0.00000 -0.00005 2.62327 R51 2.04783 0.00021 0.00015 0.00021 0.00036 2.04819 A1 1.56005 -0.00053 -0.00029 -0.00067 -0.00095 1.55911 A2 1.85885 -0.00010 -0.00060 0.00248 0.00188 1.86073 A3 1.91069 -0.00042 -0.00126 0.00118 -0.00008 1.91061 A4 2.11266 0.00012 -0.00167 0.00145 -0.00021 2.11245 A5 2.25959 0.00031 0.00283 -0.00251 0.00032 2.25991 A6 1.78646 0.00028 0.00166 -0.00218 -0.00051 1.78595 A7 1.78501 0.00049 0.00165 -0.00186 -0.00021 1.78480 A8 1.96514 -0.00028 0.00004 -0.00048 -0.00044 1.96470 A9 2.01195 -0.00033 -0.00185 0.00249 0.00063 2.01259 A10 2.12103 0.00021 0.00119 -0.00139 -0.00020 2.12082 A11 2.15018 0.00012 0.00066 -0.00108 -0.00042 2.14975 A12 1.93066 -0.00002 -0.00020 0.00037 0.00017 1.93083 A13 2.14563 0.00013 -0.00045 0.00104 0.00058 2.14622 A14 2.20677 -0.00011 0.00067 -0.00141 -0.00073 2.20604 A15 1.97767 -0.00004 -0.00177 0.00255 0.00078 1.97845 A16 1.89269 0.00000 0.00212 -0.00226 -0.00015 1.89254 A17 1.85735 -0.00005 -0.00017 -0.00064 -0.00081 1.85654 A18 1.92743 -0.00003 -0.00119 0.00115 -0.00003 1.92740 A19 1.91087 0.00005 0.00153 -0.00205 -0.00051 1.91036 A20 1.89504 0.00007 -0.00046 0.00118 0.00072 1.89576 A21 1.91471 -0.00055 0.00182 -0.00270 -0.00088 1.91383 A22 1.92591 -0.00028 -0.00209 0.00070 -0.00138 1.92452 A23 1.86856 0.00076 0.00050 0.00150 0.00200 1.87056 A24 1.90599 0.00068 0.00100 -0.00134 -0.00034 1.90565 A25 1.91810 0.00028 -0.00128 0.00309 0.00181 1.91991 A26 1.93037 -0.00090 0.00004 -0.00121 -0.00116 1.92920 A27 1.95181 0.00019 -0.00150 0.00129 -0.00022 1.95160 A28 1.93776 -0.00053 -0.00084 -0.00226 -0.00310 1.93466 A29 1.87986 -0.00004 0.00096 -0.00042 0.00055 1.88040 A30 1.91115 -0.00011 0.00047 -0.00167 -0.00120 1.90995 A31 1.89627 -0.00009 0.00008 0.00117 0.00125 1.89752 A32 1.88510 0.00060 0.00093 0.00204 0.00297 1.88806 A33 1.92767 0.00004 -0.00065 0.00053 -0.00012 1.92755 A34 1.92257 0.00008 0.00053 -0.00005 0.00048 1.92305 A35 1.93238 -0.00013 -0.00017 -0.00006 -0.00023 1.93216 A36 1.89537 -0.00003 0.00045 -0.00050 -0.00005 1.89532 A37 1.89730 -0.00004 -0.00030 -0.00019 -0.00048 1.89681 A38 1.88757 0.00008 0.00016 0.00024 0.00040 1.88797 A39 1.97945 0.00070 -0.00013 0.00122 0.00109 1.98054 A40 2.13896 0.00082 -0.00180 0.00297 0.00117 2.14013 A41 2.16425 -0.00152 0.00190 -0.00405 -0.00215 2.16211 A42 1.93153 0.00002 -0.00024 0.00064 0.00041 1.93194 A43 2.10270 0.00008 0.00087 -0.00080 0.00007 2.10277 A44 2.24877 -0.00011 -0.00067 0.00019 -0.00048 2.24829 A45 1.98849 0.00009 0.00063 -0.00073 -0.00010 1.98839 A46 2.08896 -0.00014 -0.00052 0.00023 -0.00029 2.08867 A47 2.20565 0.00005 -0.00010 0.00049 0.00039 2.20605 A48 2.11415 0.00018 0.00039 0.00014 0.00053 2.11467 A49 2.09693 -0.00005 -0.00025 0.00013 -0.00013 2.09680 A50 2.07211 -0.00013 -0.00014 -0.00027 -0.00040 2.07171 A51 2.11011 0.00007 0.00004 0.00018 0.00022 2.11033 A52 2.09875 -0.00015 -0.00009 -0.00045 -0.00054 2.09821 A53 2.07421 0.00008 0.00004 0.00027 0.00031 2.07451 A54 2.09081 0.00022 0.00031 0.00024 0.00055 2.09136 A55 2.09744 0.00009 0.00023 0.00025 0.00048 2.09792 A56 2.09490 -0.00031 -0.00054 -0.00049 -0.00103 2.09387 A57 2.09484 0.00024 0.00011 0.00038 0.00050 2.09534 A58 2.09577 0.00021 0.00045 0.00019 0.00064 2.09641 A59 2.09257 -0.00045 -0.00057 -0.00057 -0.00114 2.09143 A60 2.09035 0.00032 0.00045 0.00041 0.00086 2.09121 A61 2.09474 -0.00032 -0.00050 -0.00053 -0.00103 2.09371 A62 2.09809 0.00000 0.00005 0.00012 0.00017 2.09826 A63 2.11040 -0.00003 -0.00011 0.00001 -0.00009 2.11030 A64 2.08455 -0.00015 -0.00031 -0.00029 -0.00060 2.08395 A65 2.08820 0.00018 0.00042 0.00028 0.00070 2.08889 A66 2.10397 0.00043 0.00064 -0.00035 0.00030 2.10426 A67 2.14086 -0.00053 -0.00066 0.00012 -0.00054 2.14033 A68 2.03829 0.00010 0.00002 0.00023 0.00025 2.03854 A69 2.09388 0.00000 0.00037 -0.00036 0.00001 2.09389 A70 2.09122 -0.00005 -0.00039 0.00023 -0.00015 2.09106 A71 2.09808 0.00005 0.00002 0.00013 0.00015 2.09823 A72 2.06665 0.00022 0.00084 -0.00042 0.00041 2.06706 A73 2.07521 -0.00007 0.00010 -0.00029 -0.00019 2.07502 A74 2.14132 -0.00015 -0.00094 0.00072 -0.00022 2.14110 A75 2.05966 0.00007 0.00065 -0.00050 0.00014 2.05980 A76 2.10360 -0.00016 -0.00110 0.00063 -0.00047 2.10313 A77 2.11993 0.00009 0.00046 -0.00013 0.00033 2.12026 A78 2.08103 0.00001 -0.00018 0.00022 0.00005 2.08108 A79 2.11947 0.00010 0.00056 -0.00024 0.00032 2.11979 A80 2.08269 -0.00012 -0.00039 0.00002 -0.00037 2.08232 A81 2.08062 -0.00006 0.00001 0.00011 0.00013 2.08075 A82 2.05036 0.00010 -0.00009 0.00020 0.00011 2.05047 A83 2.15220 -0.00004 0.00008 -0.00031 -0.00023 2.15197 A84 3.14554 -0.00034 -0.00300 -0.00095 -0.00394 3.14160 A85 3.13948 0.00015 0.00275 -0.00316 -0.00041 3.13907 D1 -0.00055 0.00014 0.00297 -0.00457 -0.00160 -0.00216 D2 3.10765 0.00006 0.00276 -0.00033 0.00243 3.11008 D3 0.00870 -0.00016 -0.00299 0.00348 0.00049 0.00920 D4 -3.11421 -0.00004 -0.00085 0.00162 0.00077 -3.11344 D5 1.29736 -0.00055 -0.02442 0.01392 -0.01049 1.28687 D6 -0.80337 -0.00086 -0.02550 0.01687 -0.00864 -0.81200 D7 -2.90513 -0.00008 -0.02466 0.01701 -0.00765 -2.91278 D8 0.00058 0.00001 0.00035 0.00014 0.00049 0.00108 D9 3.12055 0.00005 -0.00336 0.00531 0.00193 3.12247 D10 -0.00159 0.00001 -0.00052 0.00065 0.00012 -0.00147 D11 -3.12722 -0.00007 -0.00197 0.00057 -0.00139 -3.12861 D12 -3.11918 -0.00003 0.00371 -0.00516 -0.00146 -3.12064 D13 0.03838 -0.00011 0.00227 -0.00523 -0.00297 0.03541 D14 -1.54064 -0.00001 -0.00899 0.01068 0.00169 -1.53895 D15 2.59602 0.00005 -0.00781 0.00913 0.00131 2.59733 D16 0.56026 -0.00001 -0.00824 0.00921 0.00097 0.56123 D17 1.57454 0.00003 -0.01363 0.01705 0.00343 1.57797 D18 -0.57199 0.00009 -0.01245 0.01550 0.00305 -0.56894 D19 -2.60774 0.00003 -0.01288 0.01559 0.00271 -2.60503 D20 0.00060 -0.00003 -0.00007 -0.00090 -0.00098 -0.00038 D21 3.13412 0.00000 -0.00052 0.00075 0.00022 3.13435 D22 -0.00152 0.00003 -0.00023 0.00128 0.00105 -0.00046 D23 -3.13489 0.00000 0.00023 -0.00040 -0.00017 -3.13506 D24 0.00180 -0.00002 0.00044 -0.00111 -0.00066 0.00114 D25 3.12674 0.00007 0.00194 -0.00100 0.00093 3.12767 D26 -0.00778 -0.00008 -0.00209 0.00434 0.00225 -0.00553 D27 -3.11542 -0.00005 -0.00180 -0.00012 -0.00191 -3.11734 D28 0.01488 -0.00005 -0.00028 -0.00161 -0.00189 0.01299 D29 -3.13958 -0.00001 0.00033 -0.00191 -0.00158 -3.14116 D30 0.94024 0.00034 -0.00072 -0.00660 -0.00732 0.93292 D31 3.05303 0.00008 -0.00153 -0.00826 -0.00978 3.04324 D32 -1.10975 -0.00043 -0.00165 -0.00865 -0.01030 -1.12005 D33 3.06747 0.00029 -0.00010 -0.00688 -0.00698 3.06049 D34 -1.10293 0.00004 -0.00090 -0.00854 -0.00944 -1.11237 D35 1.01748 -0.00047 -0.00102 -0.00894 -0.00996 1.00752 D36 -1.13001 0.00039 -0.00043 -0.00601 -0.00644 -1.13645 D37 0.98278 0.00013 -0.00123 -0.00767 -0.00890 0.97388 D38 3.10319 -0.00038 -0.00136 -0.00806 -0.00942 3.09377 D39 -1.05122 -0.00046 -0.01406 -0.00837 -0.02243 -1.07364 D40 1.08912 -0.00084 -0.01512 -0.01124 -0.02636 1.06276 D41 -3.13352 -0.00043 -0.01389 -0.01030 -0.02419 3.12547 D42 3.12601 -0.00003 -0.01565 -0.00461 -0.02026 3.10575 D43 -1.01684 -0.00042 -0.01671 -0.00748 -0.02419 -1.04103 D44 1.04370 -0.00001 -0.01547 -0.00655 -0.02202 1.02168 D45 1.01305 -0.00025 -0.01473 -0.00682 -0.02155 0.99150 D46 -3.12980 -0.00064 -0.01578 -0.00969 -0.02548 3.12791 D47 -1.06926 -0.00022 -0.01455 -0.00876 -0.02331 -1.09257 D48 0.01044 -0.00033 -0.01405 -0.00432 -0.01837 -0.00793 D49 -3.11840 -0.00047 -0.01488 -0.00488 -0.01977 -3.13817 D50 2.08895 -0.00039 -0.01229 -0.00497 -0.01725 2.07169 D51 -1.03989 -0.00053 -0.01312 -0.00553 -0.01865 -1.05854 D52 -2.08848 0.00006 -0.01185 -0.00540 -0.01725 -2.10573 D53 1.06587 -0.00008 -0.01269 -0.00596 -0.01865 1.04723 D54 1.01390 -0.00024 0.00136 -0.00465 -0.00329 1.01061 D55 3.10761 -0.00020 0.00184 -0.00496 -0.00312 3.10449 D56 -1.08857 -0.00014 0.00227 -0.00473 -0.00246 -1.09103 D57 -1.14152 0.00038 0.00313 -0.00146 0.00167 -1.13985 D58 0.95219 0.00042 0.00361 -0.00177 0.00184 0.95403 D59 3.03919 0.00048 0.00404 -0.00154 0.00251 3.04170 D60 3.08650 -0.00023 0.00170 -0.00364 -0.00194 3.08456 D61 -1.10298 -0.00019 0.00217 -0.00395 -0.00177 -1.10475 D62 0.98403 -0.00013 0.00261 -0.00372 -0.00111 0.98292 D63 2.37729 -0.00007 0.00276 -0.00967 -0.00691 2.37038 D64 -0.80126 -0.00011 0.00247 -0.00486 -0.00239 -0.80365 D65 -1.74221 -0.00026 0.00061 -0.01075 -0.01014 -1.75235 D66 1.36242 -0.00030 0.00032 -0.00594 -0.00561 1.35680 D67 0.31993 -0.00009 0.00151 -0.00911 -0.00760 0.31233 D68 -2.85863 -0.00013 0.00122 -0.00429 -0.00307 -2.86170 D69 -0.01498 0.00015 0.00252 -0.00188 0.00063 -0.01435 D70 3.14049 0.00011 0.00187 -0.00156 0.00031 3.14080 D71 3.10594 0.00002 0.00018 0.00016 0.00034 3.10628 D72 -0.02177 -0.00002 -0.00047 0.00049 0.00001 -0.02176 D73 2.87679 -0.00001 0.00200 -0.00145 0.00055 2.87734 D74 -0.26601 -0.00002 0.00164 -0.00132 0.00032 -0.26568 D75 -0.27941 0.00003 0.00269 -0.00180 0.00089 -0.27851 D76 2.86098 0.00002 0.00233 -0.00167 0.00067 2.86165 D77 3.13197 -0.00003 -0.00079 0.00006 -0.00073 3.13124 D78 -0.02649 -0.00005 -0.00107 -0.00003 -0.00111 -0.02760 D79 -0.00843 -0.00002 -0.00044 -0.00007 -0.00051 -0.00894 D80 3.11629 -0.00004 -0.00072 -0.00016 -0.00088 3.11541 D81 -3.13501 0.00003 0.00082 -0.00009 0.00073 -3.13428 D82 -0.00373 0.00006 0.00109 0.00056 0.00165 -0.00209 D83 0.00540 0.00002 0.00048 0.00003 0.00051 0.00591 D84 3.13668 0.00006 0.00074 0.00068 0.00143 3.13811 D85 0.00601 0.00001 0.00001 0.00005 0.00006 0.00607 D86 3.13870 0.00000 0.00002 -0.00008 -0.00005 3.13865 D87 -3.11895 0.00002 0.00029 0.00015 0.00044 -3.11851 D88 0.01374 0.00002 0.00030 0.00003 0.00033 0.01407 D89 3.13764 0.00001 0.00068 -0.00038 0.00030 3.13794 D90 -0.00046 0.00001 0.00039 0.00001 0.00040 -0.00006 D91 0.00494 0.00001 0.00066 -0.00026 0.00040 0.00534 D92 -3.13316 0.00002 0.00037 0.00013 0.00050 -3.13266 D93 -3.14062 -0.00001 -0.00064 0.00035 -0.00030 -3.14092 D94 0.00519 -0.00002 -0.00075 0.00001 -0.00074 0.00445 D95 -0.00252 -0.00001 -0.00036 -0.00004 -0.00040 -0.00291 D96 -3.13989 -0.00003 -0.00047 -0.00038 -0.00084 -3.14073 D97 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00007 D98 -3.13127 -0.00004 -0.00034 -0.00063 -0.00097 -3.13224 D99 3.13735 0.00001 0.00003 0.00036 0.00038 3.13774 D100 0.00610 -0.00002 -0.00023 -0.00029 -0.00053 0.00557 D101 -3.12941 -0.00003 -0.00001 -0.00050 -0.00051 -3.12992 D102 0.01582 -0.00014 -0.00155 -0.00077 -0.00232 0.01351 D103 0.00015 0.00010 0.00077 0.00003 0.00080 0.00095 D104 -3.13780 -0.00001 -0.00076 -0.00024 -0.00101 -3.13881 D105 -0.00679 -0.00018 -0.00186 0.00029 -0.00156 -0.00836 D106 3.13009 0.00006 -0.00037 0.00119 0.00082 3.13091 D107 -3.13608 -0.00032 -0.00266 -0.00025 -0.00291 -3.13899 D108 0.00080 -0.00008 -0.00118 0.00065 -0.00052 0.00028 D109 3.14049 -0.00004 -0.00007 -0.00011 -0.00018 3.14031 D110 -0.00121 -0.00004 0.00019 -0.00066 -0.00047 -0.00168 D111 -0.00476 0.00007 0.00148 0.00016 0.00164 -0.00312 D112 3.13672 0.00007 0.00174 -0.00039 0.00135 3.13807 D113 -3.14040 -0.00004 -0.00054 0.00005 -0.00049 -3.14089 D114 0.00093 0.00001 -0.00010 -0.00007 -0.00017 0.00076 D115 0.00130 -0.00004 -0.00080 0.00061 -0.00020 0.00110 D116 -3.14056 0.00002 -0.00036 0.00049 0.00013 -3.14043 D117 -0.00034 0.00006 0.00041 0.00007 0.00049 0.00015 D118 3.14116 0.00011 0.00099 0.00000 0.00098 -3.14104 D119 3.14152 0.00000 -0.00003 0.00019 0.00016 -3.14151 D120 -0.00016 0.00005 0.00054 0.00011 0.00065 0.00049 D121 3.13625 0.00024 0.00205 0.00017 0.00222 3.13847 D122 -0.00071 0.00000 0.00059 -0.00072 -0.00013 -0.00083 D123 -0.00526 0.00019 0.00149 0.00025 0.00174 -0.00352 D124 3.14097 -0.00004 0.00003 -0.00064 -0.00061 3.14036 Item Value Threshold Converged? Maximum Force 0.001518 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.149135 0.000006 NO RMS Displacement 0.036168 0.000004 NO Predicted change in Energy=-8.312811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982968 7.968438 6.708572 2 9 0 -1.994046 10.823586 2.772271 3 9 0 2.395383 9.325106 -0.074724 4 8 0 1.098441 8.434231 4.478421 5 7 0 1.120171 11.248032 5.085104 6 7 0 2.152264 10.968701 5.928363 7 7 0 2.678969 12.716086 4.575510 8 7 0 -0.491192 7.376937 6.504141 9 7 0 3.773921 4.182566 12.001007 10 6 0 3.054666 11.874677 5.580838 11 6 0 1.456104 12.287381 4.291520 12 6 0 -0.102469 10.458108 5.107858 13 6 0 -0.048515 9.205645 4.174252 14 6 0 -1.354309 8.347876 4.382322 15 6 0 -1.387839 7.118912 3.449783 16 6 0 -1.475747 7.892942 5.818020 17 6 0 -2.192972 7.253102 8.066539 18 6 0 -0.869910 7.013653 7.787505 19 6 0 2.986504 4.661336 11.289119 20 6 0 0.121409 6.414735 8.698627 21 6 0 -0.122077 6.323959 10.081413 22 6 0 0.809992 5.747829 10.933202 23 6 0 2.019644 5.252559 10.414261 24 6 0 2.278326 5.343520 9.035909 25 6 0 1.336282 5.919027 8.192888 26 6 0 0.077503 9.646635 2.712629 27 6 0 1.193472 9.279164 1.952016 28 6 0 1.301740 9.697431 0.632094 29 6 0 0.336027 10.478791 0.011698 30 6 0 -0.782110 10.852400 0.756605 31 6 0 -0.888151 10.434738 2.076207 32 1 0 4.015187 11.934085 6.074323 33 1 0 0.789693 12.697955 3.546978 34 1 0 0.915746 7.984292 5.328124 35 1 0 -2.211173 8.985241 4.153209 36 1 0 -2.743868 7.037910 8.969853 37 1 0 -1.039901 6.720234 10.501058 38 1 0 0.611664 5.686344 11.997220 39 1 0 3.209867 4.961655 8.633457 40 1 0 1.534148 5.980162 7.129630 41 1 0 1.968469 8.668181 2.394817 42 1 0 0.455970 10.784464 -1.021001 43 1 0 -1.569782 11.461055 0.327823 44 1 0 -0.935485 11.104136 4.830185 45 1 0 -0.240914 10.135971 6.139747 46 1 0 -0.510253 6.490272 3.615545 47 1 0 -2.284022 6.523945 3.642224 48 1 0 -1.403222 7.429007 2.402797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962287 0.000000 3 F 8.762437 5.442233 0.000000 4 O 4.674231 4.264204 4.817348 0.000000 5 N 5.497921 3.902268 5.652223 2.878544 0.000000 6 N 5.998409 5.212855 6.228769 3.104258 1.361737 7 N 7.690750 5.354464 5.762277 4.565280 2.201072 8 N 2.569166 5.297623 7.443731 2.783585 4.426684 9 N 9.380738 12.749201 13.197324 9.045670 10.236841 10 C 7.278978 5.872166 6.238617 4.108383 2.093014 11 C 6.648366 4.044051 5.359235 3.874225 1.350138 12 C 4.130135 3.027639 5.863626 2.436074 1.455798 13 C 4.069947 2.892814 4.903132 1.415312 2.523257 14 C 2.864950 3.021699 5.905965 2.456151 3.876578 15 C 3.726371 3.814593 5.621584 2.994954 5.100394 16 C 1.752283 4.258391 7.194524 2.951943 4.304949 17 C 1.726231 6.388834 9.572166 5.010295 5.985427 18 C 2.557484 6.397799 8.821542 4.103960 5.403088 19 C 8.219060 11.632536 12.297850 8.011563 9.238916 20 C 4.001434 7.683411 9.519082 4.779446 6.116849 21 C 4.718587 8.784899 10.885385 6.110355 7.124098 22 C 6.096323 10.011330 11.682672 6.997440 8.034221 23 C 6.792220 10.273560 11.258136 6.797488 8.071843 24 C 6.323599 9.355076 9.943358 5.631636 7.198156 25 C 5.005917 8.032986 9.004248 4.492225 6.172789 26 C 5.305693 2.383293 3.639407 2.372816 3.046353 27 C 6.464169 3.635702 2.356772 2.665645 3.701088 28 C 7.633591 4.087883 1.354353 4.053546 4.718753 29 C 7.884524 3.628896 2.362077 4.971229 5.190960 30 C 6.970432 2.352133 3.622180 4.820366 4.744587 31 C 5.650637 1.363346 4.079140 3.703945 3.707866 32 H 8.068630 6.946051 6.873232 4.827348 3.135337 33 H 6.826198 3.444217 5.202987 4.375187 2.139468 34 H 4.135923 4.802172 5.760024 0.978682 3.279153 35 H 2.856472 2.309468 6.261891 3.370893 4.133583 36 H 2.456918 7.300931 10.651176 6.073387 6.909935 37 H 4.440323 8.802387 11.420757 6.616831 7.382372 38 H 6.789634 10.875691 12.733973 8.019986 8.886411 39 H 7.148226 9.787565 9.774227 5.812162 7.515063 40 H 4.953268 7.409013 7.989562 3.638847 5.665855 41 H 6.604154 4.526562 2.590838 2.270040 3.822680 42 H 8.916422 4.515863 2.605088 6.014981 6.159592 43 H 7.410090 2.561581 4.521820 5.788657 5.469274 44 H 4.189645 2.331152 6.190134 3.374757 2.076394 45 H 3.541274 3.858261 6.799059 2.729432 2.049757 46 H 4.226832 4.657291 5.486082 2.666726 5.239672 47 H 3.460863 4.396341 6.599927 3.973597 5.998952 48 H 4.618039 3.465364 4.915557 3.402500 5.305396 6 7 8 9 10 6 N 0.000000 7 N 2.271780 0.000000 8 N 4.496682 6.502003 0.000000 9 N 9.249778 11.364765 7.655764 0.000000 10 C 1.325103 1.363745 5.801316 10.045122 0.000000 11 C 2.214229 1.326588 5.727138 11.423506 2.094771 12 C 2.453111 3.621913 3.405044 10.095758 3.492547 13 C 3.320949 4.463561 2.994748 10.054871 4.328043 14 C 4.642739 5.948606 2.487933 10.084291 5.771814 15 C 5.787622 7.009604 3.193690 10.411019 6.847960 16 C 4.757618 6.486001 1.306282 8.919374 6.036151 17 C 6.103978 8.109703 2.313543 7.778948 7.421279 18 C 5.313412 7.445079 1.386516 6.879957 6.625801 19 C 8.319647 10.490287 6.508831 1.164486 9.198990 20 C 5.704151 7.952876 2.473234 5.406397 6.937981 21 C 6.632803 8.889326 3.747250 4.842438 7.820316 22 C 7.355788 9.616129 4.895269 3.517830 8.439470 23 C 7.267403 9.498945 5.109434 2.596177 8.263516 24 C 6.427705 8.626147 4.267888 3.518014 7.429417 25 C 5.594024 7.815897 2.883926 4.843464 6.726472 26 C 4.048881 4.433901 4.455390 11.392695 4.696200 27 C 4.425512 4.571854 5.213291 11.559249 4.834158 28 C 5.512711 5.153597 6.563553 12.875465 5.683592 29 C 6.208515 5.596717 7.242762 13.971582 6.352544 30 C 5.947366 5.480550 6.722919 13.844879 6.248130 31 C 4.936431 4.916849 5.395769 12.622449 5.468242 32 H 2.103272 2.154865 6.423378 9.760627 1.081506 33 H 3.243134 2.151179 6.220829 12.364792 3.153487 34 H 3.285721 5.105415 1.931675 8.194489 4.446791 35 H 5.111249 6.165309 3.327440 10.976109 6.173818 36 H 6.976668 8.997728 3.356967 7.734498 8.276639 37 H 7.010629 9.213704 4.087504 5.644686 8.218414 38 H 8.191933 10.429420 5.852206 3.501604 9.243035 39 H 6.672380 8.768123 4.905651 3.502218 7.558601 40 H 5.168232 7.294300 2.538546 5.654931 6.281405 41 H 4.220441 4.652501 4.960220 10.754500 4.648890 42 H 7.155768 6.324067 8.314813 14.972192 7.178166 43 H 6.742559 6.137576 7.482666 14.757872 7.010762 44 H 3.280020 3.965793 4.109931 11.023036 4.132616 45 H 2.542719 4.198755 2.794225 9.269104 3.767801 46 H 5.700390 7.060696 3.021675 9.695134 6.750025 47 H 6.683032 7.990301 3.483160 10.585366 7.803214 48 H 6.131927 7.024113 4.201848 11.378392 7.052424 11 12 13 14 15 11 C 0.000000 12 C 2.538070 0.000000 13 C 3.431433 1.563072 0.000000 14 C 4.840079 2.558629 1.576121 0.000000 15 C 5.958994 3.943554 2.583234 1.543084 0.000000 16 C 5.498823 2.995046 2.542077 1.510941 2.493070 17 C 7.273960 4.836948 4.853970 3.933871 4.688356 18 C 6.741251 4.430998 4.305243 3.689183 4.369802 19 C 10.462557 9.019552 8.971256 8.951933 9.307511 20 C 7.462706 5.412265 5.318649 4.954319 5.506729 21 C 8.460255 6.467443 6.572981 6.172056 6.797987 22 C 9.343188 7.546785 7.640481 7.372821 7.919084 23 C 9.343139 7.730396 7.670846 7.572901 7.974846 24 C 8.449999 6.874357 6.630680 6.624053 6.913580 25 C 7.469335 5.673683 5.372984 5.259183 5.599786 26 C 3.371495 2.535349 1.531892 2.554356 3.013305 27 C 3.819898 3.609530 2.546815 3.642097 3.684177 28 C 4.485874 4.752146 3.822554 4.789583 4.671398 29 C 4.779377 5.115032 4.369855 5.147853 5.106949 30 C 4.423166 4.421627 3.863971 4.443633 4.643172 31 C 3.719601 3.131892 2.572441 3.144911 3.623686 32 H 3.138807 4.479693 5.250555 6.674972 7.698493 33 H 1.080286 2.872144 3.645860 4.921151 5.989726 34 H 4.459048 2.684222 1.937246 2.485937 3.095731 35 H 4.936819 2.743597 2.173962 1.092219 2.157747 36 H 8.190453 5.795667 5.912850 4.969138 5.684765 37 H 8.705259 6.628506 6.869395 6.339322 7.071102 38 H 10.181581 8.410888 8.603496 8.302739 8.894321 39 H 8.694502 7.322050 6.965129 7.097207 7.256937 40 H 6.916789 5.178617 4.652185 4.636481 4.834877 41 H 4.118083 3.853987 2.742896 3.885051 3.844215 42 H 5.610874 6.162895 5.453240 6.197577 6.068262 43 H 5.054671 5.099769 4.711279 5.116373 5.351070 44 H 2.722118 1.090123 2.195730 2.823644 4.241715 45 H 3.305205 1.089832 2.183047 2.743260 4.201665 46 H 6.158731 4.258756 2.810445 2.179695 1.092163 47 H 6.901255 4.731268 3.531580 2.176887 1.092778 48 H 5.945319 4.264359 2.851267 2.182941 1.092051 16 17 18 19 20 16 C 0.000000 17 C 2.445331 0.000000 18 C 2.240326 1.373204 0.000000 19 C 7.764528 6.627914 5.715473 0.000000 20 C 3.610250 2.541408 1.473621 4.241913 0.000000 21 C 4.740322 3.035066 2.509371 3.726413 1.406990 22 C 5.999267 4.416039 3.784150 2.458526 2.431509 23 C 6.349394 5.221120 4.283785 1.431692 2.810222 24 C 5.563042 4.957689 3.776142 2.458424 2.431779 25 C 4.176583 3.775096 2.495961 3.727153 1.406206 26 C 3.889920 6.288752 5.795218 10.337876 6.802888 27 C 4.898197 7.277384 6.591132 10.569806 7.407499 28 C 6.153409 8.570806 7.944723 11.906841 8.788529 29 C 6.609275 9.037775 8.597944 12.963335 9.592985 30 C 5.904020 8.269257 8.011070 12.785367 9.142480 31 C 4.561487 6.907203 6.657558 11.542222 7.812560 32 H 6.822528 8.026317 7.142115 9.008061 7.246496 33 H 5.777370 7.679137 7.283381 11.373389 8.152604 34 H 2.442863 4.206861 3.190495 7.131868 3.801944 35 H 2.122631 4.279578 4.346752 9.830220 5.719202 36 H 3.503322 1.079709 2.215910 6.623011 2.944779 37 H 4.847272 2.745979 2.734659 4.590429 2.165808 38 H 6.885410 5.076511 4.656019 2.681775 3.413446 39 H 6.202750 5.895998 4.644449 2.681907 3.413834 40 H 3.799805 4.048406 2.698221 4.598912 2.155559 41 H 4.917513 7.175546 6.314661 9.808151 6.944615 42 H 7.672329 10.103009 9.672991 13.979820 10.661972 43 H 6.548476 8.830797 8.712983 13.680130 9.919468 44 H 3.402862 5.185145 5.047979 9.930232 6.170280 45 H 2.580601 3.979195 3.586030 8.179480 4.530645 46 H 2.783982 4.819211 4.220015 8.628793 5.122736 47 H 2.694726 4.484922 4.407140 9.472210 5.600468 48 H 3.447353 5.721243 5.426972 10.290599 6.556731 21 22 23 24 25 21 C 0.000000 22 C 1.387885 0.000000 23 C 2.417779 1.406361 0.000000 24 C 2.795760 2.432939 1.405362 0.000000 25 C 2.420187 2.795641 2.417780 1.389007 0.000000 26 C 8.085727 9.127708 9.077166 7.958913 6.746319 27 C 8.749343 9.658110 9.407747 8.176047 7.089387 28 C 10.133962 11.043279 10.768614 9.514955 8.452404 29 C 10.902828 11.911588 11.762712 10.563141 9.419333 30 C 10.387226 11.495850 11.509925 10.404851 9.171917 31 C 9.031539 10.163522 10.238818 9.186106 7.921713 32 H 8.040350 8.494219 8.213406 7.431233 6.917064 33 H 9.173766 10.142040 10.203248 9.296887 8.236329 34 H 5.140772 6.035715 5.877903 4.751629 3.556550 35 H 6.825712 8.097937 8.428137 7.566934 6.189113 36 H 2.935827 4.260161 5.288179 5.300732 4.301535 37 H 1.084221 2.134110 3.394468 3.879772 3.408199 38 H 2.148312 1.084088 2.162484 3.415355 3.879710 39 H 3.879987 3.415596 2.161601 1.084231 2.149647 40 H 3.402102 3.878858 3.399104 2.143132 1.083239 41 H 8.303584 9.098052 8.716683 7.433269 6.447878 42 H 11.978891 12.976748 12.798916 11.578700 10.456729 43 H 11.118369 12.279184 12.376011 11.316490 10.050798 44 H 7.147525 8.305633 8.611367 7.823132 6.584379 45 H 5.484732 6.583116 6.872358 6.140188 4.948288 46 H 6.479644 7.472776 7.358998 6.202545 4.968710 47 H 6.795377 7.958243 8.123942 7.162420 5.846458 48 H 7.862799 8.971761 8.979782 7.867733 6.581039 26 27 28 29 30 26 C 0.000000 27 C 1.399627 0.000000 28 C 2.414532 1.388835 0.000000 29 C 2.838019 2.437038 1.388531 0.000000 30 C 2.453332 2.794101 2.385767 1.394524 0.000000 31 C 1.399510 2.384099 2.724831 2.400573 1.388177 32 H 5.660280 5.657216 6.479450 7.239442 7.243081 33 H 3.242516 3.794084 4.214486 4.198656 3.696326 34 H 3.210428 3.626559 5.013635 5.901101 5.657521 35 H 2.784017 4.064880 5.024542 5.086358 4.131032 36 H 7.342917 8.353198 9.641485 10.078391 9.265867 37 H 8.394762 9.199032 10.570876 11.227048 10.587522 38 H 10.108059 10.684240 12.071914 12.911091 12.449184 39 H 8.174163 8.206606 9.491593 10.631674 10.615157 40 H 5.922393 6.148753 7.489331 8.505182 8.349803 41 H 2.152703 1.081662 2.147341 3.409170 3.875595 42 H 3.921465 3.413014 2.151672 1.083646 2.167334 43 H 3.419499 3.877400 3.383577 2.167230 1.083856 44 H 2.763059 4.018313 4.960641 5.022511 4.084232 45 H 3.476489 4.508733 5.736404 6.164688 5.457507 46 H 3.335167 3.667141 4.740271 5.441709 5.222605 47 H 4.023946 4.747736 5.655933 5.973792 5.414616 48 H 2.684477 3.220109 3.949424 4.247767 3.849071 31 32 33 34 35 31 C 0.000000 32 H 6.501976 0.000000 33 H 3.178125 4.168307 0.000000 34 H 4.453504 5.075846 5.040535 0.000000 35 H 2.857511 7.152197 4.812168 3.487111 0.000000 36 H 7.905978 8.834107 8.598241 5.248867 5.222636 37 H 9.208620 8.504947 9.350924 5.672886 6.840857 38 H 11.100594 9.257372 10.981847 7.060444 8.965469 39 H 9.473432 7.470776 9.569736 5.032351 8.102440 40 H 7.158762 6.535933 7.649729 2.764848 5.649514 41 H 3.373798 5.328598 4.353857 3.190645 4.545534 42 H 3.394358 8.020803 4.963794 6.954404 6.092890 43 H 2.138877 8.027322 4.178517 6.577898 4.601589 44 H 2.834560 5.171638 2.676400 3.661752 2.564253 45 H 4.125595 4.620810 3.787923 2.574163 3.025299 46 H 4.251021 7.494017 6.342704 2.683000 3.067096 47 H 4.437924 8.652442 6.897478 3.900434 2.514834 48 H 3.066982 7.945752 5.820639 3.774054 2.477618 36 37 38 39 40 36 H 0.000000 37 H 2.312793 0.000000 38 H 4.717126 2.456643 0.000000 39 H 6.314346 4.963976 4.311697 0.000000 40 H 4.775633 4.305805 4.962936 2.471211 0.000000 41 H 8.251970 8.863178 10.145857 7.362067 5.461917 42 H 11.139695 12.309079 13.981743 11.605930 9.522425 43 H 9.778926 11.236141 13.201547 11.578895 9.270338 44 H 6.077935 7.168563 9.116607 8.329399 6.135278 45 H 4.885926 5.597024 7.405137 6.700748 4.626171 46 H 5.827311 6.909681 8.494555 6.430817 4.097387 47 H 5.372081 6.973519 8.882146 7.585247 5.199627 48 H 6.713905 8.137333 9.957389 8.135695 5.750673 41 42 43 44 45 41 H 0.000000 42 H 4.293497 0.000000 43 H 4.959016 2.526020 0.000000 44 H 4.505312 6.022849 4.560811 0.000000 45 H 4.589148 7.223745 6.107389 1.770515 0.000000 46 H 3.518171 6.393061 6.053132 4.789980 4.442438 47 H 4.923154 6.885147 5.989195 4.920158 4.843413 48 H 3.592201 5.141797 4.537695 4.429172 4.758509 46 47 48 46 H 0.000000 47 H 1.774289 0.000000 48 H 1.774648 1.769499 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): 0.2261650 0.0713860 0.0648770 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 3102.9931947441 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.004112 0.002378 -0.005767 Rot= 1.000000 -0.000237 0.000042 -0.000041 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 7.88D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3541 3364. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2257 201. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44421274 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000052231 -0.000205989 -0.000174660 2 9 -0.000204677 0.000050164 0.000247407 3 9 -0.000634280 0.000225252 0.000331931 4 8 -0.000609099 0.000175511 -0.000758366 5 7 -0.001097003 -0.000929761 -0.000231453 6 7 0.000082637 0.000561371 -0.000385063 7 7 -0.000664281 -0.000597151 0.000298840 8 7 -0.000278542 -0.000296568 0.000109062 9 7 -0.000304538 0.000063734 -0.000245114 10 6 0.000792851 0.000028056 0.000234826 11 6 0.000371590 0.000505154 0.000001033 12 6 0.000497711 0.000254947 0.000036446 13 6 0.000744932 -0.000191653 0.000343695 14 6 0.000239389 -0.000016839 0.000142718 15 6 -0.000002494 0.000071372 0.000090294 16 6 0.000117655 0.000218932 -0.000019413 17 6 0.000081431 0.000163679 0.000275260 18 6 -0.000084249 -0.000031499 -0.000106924 19 6 0.000423575 -0.000063936 0.000351983 20 6 0.000008475 -0.000000147 0.000098582 21 6 0.000198266 -0.000117877 -0.000084120 22 6 -0.000078186 0.000070956 -0.000329510 23 6 0.000073637 -0.000100825 -0.000012333 24 6 -0.000379062 0.000150371 0.000087184 25 6 0.000023280 -0.000038803 0.000032122 26 6 0.000129468 0.000077608 -0.000018442 27 6 -0.000102625 0.000009194 0.000042608 28 6 0.000814011 -0.000293289 -0.000561708 29 6 -0.000140561 0.000038957 0.000132226 30 6 0.000078991 -0.000056229 0.000043475 31 6 0.000297817 0.000045108 -0.000095430 32 1 0.000114098 0.000028128 0.000049739 33 1 -0.000094652 -0.000080292 -0.000195590 34 1 -0.000004862 0.000088692 0.000227438 35 1 -0.000135240 0.000070503 -0.000147600 36 1 0.000022066 -0.000024696 0.000104574 37 1 -0.000105263 0.000083757 0.000032530 38 1 0.000041747 -0.000033440 0.000113243 39 1 0.000105830 -0.000047319 0.000010850 40 1 -0.000017124 0.000050331 -0.000075573 41 1 0.000001508 0.000052053 0.000073818 42 1 0.000080467 -0.000014594 -0.000059399 43 1 -0.000097298 0.000042609 0.000019427 44 1 -0.000159580 0.000068813 -0.000123583 45 1 -0.000107066 0.000010418 0.000183828 46 1 0.000086074 0.000024904 0.000030036 47 1 -0.000106635 -0.000101574 0.000022517 48 1 0.000032040 0.000011904 -0.000143412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097003 RMS 0.000267124 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 0.000755216 RMS 0.000152671 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= -7.69D-05 DEPred=-8.31D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 7.1352D-01 2.7504D-01 Trust test= 9.24D-01 RLast= 9.17D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00513 0.00716 0.00857 Eigenvalues --- 0.00998 0.01110 0.01215 0.01468 0.01545 Eigenvalues --- 0.01637 0.01680 0.01738 0.01747 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02147 0.02161 Eigenvalues --- 0.02161 0.02167 0.02181 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02302 0.02403 Eigenvalues --- 0.02450 0.02506 0.02952 0.04283 0.04388 Eigenvalues --- 0.04993 0.05357 0.05487 0.05501 0.05576 Eigenvalues --- 0.05876 0.06893 0.07891 0.09668 0.12736 Eigenvalues --- 0.15854 0.15934 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16213 0.17286 Eigenvalues --- 0.18296 0.19036 0.20426 0.21991 0.22130 Eigenvalues --- 0.22399 0.22815 0.22898 0.23541 0.23717 Eigenvalues --- 0.23783 0.23852 0.24581 0.24952 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25132 0.25326 Eigenvalues --- 0.26214 0.26641 0.28213 0.28646 0.29034 Eigenvalues --- 0.29646 0.31972 0.32771 0.34084 0.34386 Eigenvalues --- 0.34451 0.34513 0.34677 0.34860 0.35233 Eigenvalues --- 0.35272 0.35372 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35700 0.35802 0.35817 0.35947 Eigenvalues --- 0.37540 0.38068 0.40509 0.41140 0.41866 Eigenvalues --- 0.42371 0.42959 0.43910 0.44762 0.44867 Eigenvalues --- 0.45993 0.46074 0.46107 0.46372 0.46425 Eigenvalues --- 0.47168 0.47519 0.47693 0.48800 0.50666 Eigenvalues --- 0.51667 0.52377 0.52711 0.54504 0.58382 Eigenvalues --- 0.61769 0.63658 1.25315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.19172802D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67916 0.09194 0.04939 0.06250 0.11700 Iteration 1 RMS(Cart)= 0.01103344 RMS(Int)= 0.00001842 Iteration 2 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31134 0.00009 0.00108 -0.00048 0.00060 3.31193 R2 3.26210 0.00018 -0.00005 0.00072 0.00067 3.26278 R3 2.57635 0.00031 0.00009 0.00062 0.00072 2.57707 R4 2.55936 -0.00075 -0.00060 -0.00104 -0.00164 2.55772 R5 2.67455 -0.00076 -0.00060 -0.00102 -0.00162 2.67294 R6 1.84944 0.00016 -0.00073 0.00099 0.00026 1.84970 R7 2.57331 0.00029 0.00049 -0.00017 0.00032 2.57363 R8 2.55139 0.00013 0.00005 0.00063 0.00068 2.55207 R9 2.75106 -0.00068 -0.00043 -0.00150 -0.00192 2.74913 R10 2.50408 -0.00001 -0.00013 0.00005 -0.00008 2.50401 R11 2.57710 -0.00012 0.00016 -0.00044 -0.00028 2.57683 R12 2.50689 -0.00019 0.00005 -0.00097 -0.00092 2.50597 R13 2.46851 -0.00005 -0.00033 -0.00006 -0.00039 2.46813 R14 2.62014 -0.00003 0.00018 -0.00045 -0.00027 2.61987 R15 2.20056 -0.00038 0.00003 -0.00039 -0.00036 2.20020 R16 2.04375 0.00012 0.00004 0.00023 0.00028 2.04403 R17 2.04144 0.00016 -0.00006 0.00056 0.00051 2.04195 R18 2.95378 -0.00018 0.00024 -0.00069 -0.00045 2.95333 R19 2.06003 0.00019 -0.00013 0.00078 0.00065 2.06069 R20 2.05948 0.00018 -0.00014 0.00076 0.00063 2.06011 R21 2.97844 0.00014 -0.00001 -0.00023 -0.00024 2.97820 R22 2.89486 -0.00008 0.00020 -0.00029 -0.00009 2.89477 R23 2.91601 0.00000 -0.00016 0.00024 0.00008 2.91608 R24 2.85526 0.00023 0.00019 -0.00023 -0.00004 2.85522 R25 2.06399 0.00018 -0.00009 0.00077 0.00068 2.06467 R26 2.06389 0.00006 -0.00012 0.00038 0.00026 2.06415 R27 2.06505 0.00015 -0.00019 0.00081 0.00062 2.06567 R28 2.06368 0.00014 0.00002 0.00048 0.00049 2.06417 R29 2.59498 -0.00007 -0.00007 0.00009 0.00002 2.59500 R30 2.04035 0.00008 -0.00003 0.00029 0.00026 2.04062 R31 2.78474 -0.00002 -0.00004 0.00002 -0.00002 2.78472 R32 2.70551 0.00015 -0.00020 0.00071 0.00051 2.70602 R33 2.65883 -0.00012 0.00014 -0.00052 -0.00039 2.65844 R34 2.65734 -0.00009 0.00028 -0.00067 -0.00039 2.65695 R35 2.62272 -0.00007 -0.00024 0.00025 0.00001 2.62273 R36 2.04888 0.00013 -0.00008 0.00058 0.00050 2.04938 R37 2.65764 -0.00004 0.00025 -0.00052 -0.00026 2.65737 R38 2.04863 0.00011 -0.00001 0.00037 0.00036 2.04899 R39 2.65575 -0.00008 0.00010 -0.00039 -0.00029 2.65546 R40 2.62484 -0.00004 -0.00024 0.00029 0.00006 2.62490 R41 2.04890 0.00010 0.00003 0.00029 0.00032 2.04922 R42 2.04702 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64491 -0.00001 0.00008 -0.00008 -0.00001 2.64490 R44 2.64469 -0.00017 -0.00017 -0.00010 -0.00028 2.64442 R45 2.62452 0.00016 0.00015 0.00019 0.00033 2.62485 R46 2.04405 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62394 0.00008 0.00023 -0.00004 0.00019 2.62413 R48 2.63527 0.00005 -0.00022 0.00036 0.00014 2.63541 R49 2.04779 0.00006 0.00000 0.00024 0.00024 2.04803 R50 2.62327 -0.00008 -0.00001 -0.00012 -0.00013 2.62314 R51 2.04819 0.00009 -0.00008 0.00040 0.00033 2.04852 A1 1.55911 0.00014 0.00012 -0.00014 -0.00002 1.55908 A2 1.86073 -0.00009 -0.00092 0.00139 0.00046 1.86120 A3 1.91061 -0.00037 -0.00072 -0.00023 -0.00095 1.90966 A4 2.11245 0.00035 -0.00051 0.00075 0.00025 2.11270 A5 2.25991 0.00002 0.00117 -0.00047 0.00070 2.26061 A6 1.78595 0.00052 0.00134 -0.00010 0.00124 1.78719 A7 1.78480 0.00059 0.00116 0.00022 0.00138 1.78618 A8 1.96470 0.00018 -0.00005 0.00038 0.00032 1.96503 A9 2.01259 -0.00064 -0.00154 0.00008 -0.00147 2.01112 A10 2.12082 0.00034 0.00086 0.00005 0.00091 2.12173 A11 2.14975 0.00030 0.00068 -0.00013 0.00056 2.15031 A12 1.93083 -0.00011 -0.00024 0.00004 -0.00021 1.93062 A13 2.14622 -0.00002 -0.00045 0.00050 0.00005 2.14626 A14 2.20604 0.00013 0.00070 -0.00051 0.00020 2.20623 A15 1.97845 -0.00036 -0.00121 0.00030 -0.00092 1.97753 A16 1.89254 0.00010 0.00104 -0.00123 -0.00019 1.89235 A17 1.85654 0.00017 0.00045 0.00040 0.00085 1.85739 A18 1.92740 -0.00003 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1.89547 A37 1.89681 0.00000 0.00006 -0.00051 -0.00045 1.89636 A38 1.88797 -0.00002 -0.00007 0.00042 0.00035 1.88832 A39 1.98054 -0.00022 -0.00026 0.00005 -0.00021 1.98034 A40 2.14013 -0.00003 -0.00105 0.00094 -0.00010 2.14003 A41 2.16211 0.00025 0.00130 -0.00103 0.00027 2.16238 A42 1.93194 -0.00018 -0.00029 0.00000 -0.00029 1.93165 A43 2.10277 0.00016 0.00036 0.00029 0.00064 2.10341 A44 2.24829 0.00001 -0.00009 -0.00035 -0.00044 2.24785 A45 1.98839 0.00008 0.00047 -0.00025 0.00022 1.98861 A46 2.08867 -0.00011 -0.00025 -0.00019 -0.00044 2.08823 A47 2.20605 0.00003 -0.00021 0.00045 0.00024 2.20629 A48 2.11467 0.00008 0.00000 0.00049 0.00049 2.11517 A49 2.09680 -0.00007 -0.00014 -0.00011 -0.00025 2.09656 A50 2.07171 -0.00001 0.00014 -0.00039 -0.00025 2.07146 A51 2.11033 0.00001 -0.00009 0.00021 0.00012 2.11046 A52 2.09821 -0.00003 0.00019 -0.00054 -0.00035 2.09786 A53 2.07451 0.00002 -0.00009 0.00032 0.00022 2.07474 A54 2.09136 0.00008 -0.00008 0.00058 0.00050 2.09185 A55 2.09792 0.00003 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2.07491 A74 2.14110 -0.00014 -0.00033 -0.00023 -0.00056 2.14053 A75 2.05980 0.00007 0.00023 0.00017 0.00040 2.06020 A76 2.10313 -0.00012 -0.00031 -0.00052 -0.00083 2.10230 A77 2.12026 0.00005 0.00008 0.00035 0.00043 2.12069 A78 2.08108 -0.00002 -0.00011 0.00002 -0.00009 2.08099 A79 2.11979 0.00008 0.00014 0.00037 0.00051 2.12030 A80 2.08232 -0.00005 -0.00003 -0.00039 -0.00043 2.08190 A81 2.08075 -0.00014 -0.00019 0.00003 -0.00016 2.08059 A82 2.05047 0.00013 0.00001 0.00027 0.00028 2.05074 A83 2.15197 0.00002 0.00017 -0.00029 -0.00012 2.15185 A84 3.14160 -0.00001 0.00033 -0.00190 -0.00157 3.14003 A85 3.13907 0.00018 0.00056 0.00579 0.00634 3.14542 D1 -0.00216 0.00018 0.00113 0.00472 0.00585 0.00369 D2 3.11008 0.00013 0.00159 0.00308 0.00468 3.11476 D3 0.00920 -0.00016 -0.00103 -0.00470 -0.00573 0.00347 D4 -3.11344 -0.00005 -0.00046 -0.00147 -0.00192 -3.11537 D5 1.28687 0.00000 -0.00674 -0.00537 -0.01211 1.27477 D6 -0.81200 -0.00009 -0.00696 -0.00606 -0.01302 -0.82503 D7 -2.91278 -0.00023 -0.00733 -0.00532 -0.01265 -2.92543 D8 0.00108 -0.00002 0.00012 -0.00043 -0.00031 0.00077 D9 3.12247 -0.00001 -0.00215 0.00219 0.00003 3.12251 D10 -0.00147 0.00000 -0.00020 0.00018 -0.00002 -0.00149 D11 -3.12861 -0.00007 -0.00050 -0.00201 -0.00251 -3.13112 D12 -3.12064 -0.00002 0.00236 -0.00274 -0.00039 -3.12103 D13 0.03541 -0.00009 0.00206 -0.00494 -0.00288 0.03252 D14 -1.53895 -0.00015 -0.00468 0.00049 -0.00419 -1.54314 D15 2.59733 0.00006 -0.00383 0.00200 -0.00182 2.59550 D16 0.56123 -0.00001 -0.00398 0.00151 -0.00247 0.55876 D17 1.57797 -0.00013 -0.00750 0.00370 -0.00379 1.57418 D18 -0.56894 0.00008 -0.00664 0.00521 -0.00143 -0.57036 D19 -2.60503 0.00001 -0.00679 0.00471 -0.00208 -2.60711 D20 -0.00038 0.00004 0.00000 0.00056 0.00055 0.00018 D21 3.13435 -0.00001 -0.00033 0.00013 -0.00020 3.13415 D22 -0.00046 -0.00004 -0.00012 -0.00046 -0.00057 -0.00103 D23 -3.13506 0.00001 0.00022 -0.00002 0.00020 -3.13487 D24 0.00114 0.00002 0.00019 0.00015 0.00033 0.00147 D25 3.12767 0.00009 0.00048 0.00245 0.00293 3.13060 D26 -0.00553 -0.00014 -0.00090 -0.00339 -0.00429 -0.00982 D27 -3.11734 -0.00009 -0.00133 -0.00177 -0.00310 -3.12043 D28 0.01299 0.00002 0.00009 -0.00035 -0.00026 0.01273 D29 -3.14116 0.00004 0.00038 0.00063 0.00101 -3.14015 D30 0.93292 0.00007 0.00324 0.00217 0.00541 0.93833 D31 3.04324 0.00014 0.00267 0.00343 0.00610 3.04934 D32 -1.12005 0.00015 0.00297 0.00200 0.00497 -1.11508 D33 3.06049 -0.00008 0.00329 0.00031 0.00359 3.06408 D34 -1.11237 0.00000 0.00271 0.00157 0.00428 -1.10809 D35 1.00752 0.00001 0.00301 0.00014 0.00315 1.01067 D36 -1.13645 -0.00005 0.00283 0.00116 0.00399 -1.13245 D37 0.97388 0.00003 0.00225 0.00242 0.00468 0.97856 D38 3.09377 0.00004 0.00255 0.00100 0.00355 3.09732 D39 -1.07364 0.00016 0.00410 0.00518 0.00929 -1.06436 D40 1.06276 0.00017 0.00427 0.00436 0.00862 1.07138 D41 3.12547 0.00020 0.00412 0.00538 0.00949 3.13496 D42 3.10575 -0.00013 0.00327 0.00402 0.00730 3.11305 D43 -1.04103 -0.00013 0.00344 0.00320 0.00663 -1.03440 D44 1.02168 -0.00009 0.00328 0.00422 0.00750 1.02918 D45 0.99150 0.00014 0.00411 0.00501 0.00912 1.00062 D46 3.12791 0.00014 0.00428 0.00418 0.00846 3.13636 D47 -1.09257 0.00018 0.00413 0.00520 0.00933 -1.08324 D48 -0.00793 -0.00003 0.00006 0.00129 0.00135 -0.00659 D49 -3.13817 0.00001 0.00020 0.00283 0.00303 -3.13513 D50 2.07169 0.00012 0.00094 0.00188 0.00282 2.07451 D51 -1.05854 0.00016 0.00109 0.00342 0.00451 -1.05403 D52 -2.10573 -0.00001 0.00088 0.00091 0.00179 -2.10394 D53 1.04723 0.00003 0.00102 0.00246 0.00348 1.05070 D54 1.01061 0.00010 0.00090 -0.00222 -0.00132 1.00929 D55 3.10449 0.00009 0.00099 -0.00220 -0.00121 3.10327 D56 -1.09103 0.00014 0.00095 -0.00127 -0.00033 -1.09136 D57 -1.13985 -0.00012 0.00137 -0.00241 -0.00104 -1.14089 D58 0.95403 -0.00013 0.00146 -0.00239 -0.00094 0.95309 D59 3.04170 -0.00008 0.00142 -0.00146 -0.00005 3.04165 D60 3.08456 -0.00002 0.00128 -0.00306 -0.00177 3.08278 D61 -1.10475 -0.00003 0.00137 -0.00304 -0.00167 -1.10642 D62 0.98292 0.00002 0.00133 -0.00211 -0.00079 0.98213 D63 2.37038 0.00002 0.00463 -0.00973 -0.00510 2.36528 D64 -0.80365 -0.00004 0.00512 -0.01152 -0.00640 -0.81005 D65 -1.75235 -0.00003 0.00405 -0.00997 -0.00592 -1.75827 D66 1.35680 -0.00009 0.00454 -0.01176 -0.00721 1.34959 D67 0.31233 -0.00003 0.00426 -0.00971 -0.00545 0.30687 D68 -2.86170 -0.00009 0.00474 -0.01150 -0.00675 -2.86845 D69 -0.01435 0.00011 0.00077 0.00391 0.00467 -0.00968 D70 3.14080 0.00009 0.00045 0.00286 0.00331 -3.13908 D71 3.10628 0.00000 0.00014 0.00034 0.00049 3.10676 D72 -0.02176 -0.00002 -0.00017 -0.00071 -0.00088 -0.02264 D73 2.87734 0.00000 0.00085 -0.00046 0.00039 2.87773 D74 -0.26568 0.00000 0.00083 -0.00062 0.00021 -0.26548 D75 -0.27851 0.00002 0.00118 0.00065 0.00183 -0.27668 D76 2.86165 0.00002 0.00116 0.00048 0.00165 2.86329 D77 3.13124 -0.00001 -0.00010 -0.00057 -0.00066 3.13058 D78 -0.02760 -0.00002 -0.00005 -0.00111 -0.00115 -0.02875 D79 -0.00894 -0.00001 -0.00007 -0.00041 -0.00048 -0.00942 D80 3.11541 -0.00002 -0.00002 -0.00095 -0.00097 3.11444 D81 -3.13428 0.00001 0.00010 0.00054 0.00064 -3.13364 D82 -0.00209 0.00002 -0.00006 0.00141 0.00135 -0.00073 D83 0.00591 0.00001 0.00008 0.00038 0.00046 0.00637 D84 3.13811 0.00002 -0.00008 0.00126 0.00117 3.13928 D85 0.00607 0.00000 0.00000 0.00011 0.00011 0.00618 D86 3.13865 0.00000 0.00007 -0.00013 -0.00007 3.13858 D87 -3.11851 0.00001 -0.00005 0.00065 0.00060 -3.11790 D88 0.01407 0.00001 0.00002 0.00041 0.00042 0.01450 D89 3.13794 0.00000 0.00023 0.00013 0.00036 3.13831 D90 -0.00006 0.00000 0.00006 0.00022 0.00028 0.00022 D91 0.00534 0.00001 0.00017 0.00037 0.00054 0.00588 D92 -3.13266 0.00001 0.00000 0.00046 0.00046 -3.13220 D93 -3.14092 0.00000 -0.00023 -0.00015 -0.00039 -3.14130 D94 0.00445 -0.00001 -0.00010 -0.00063 -0.00073 0.00372 D95 -0.00291 0.00000 -0.00006 -0.00025 -0.00031 -0.00322 D96 -3.14073 -0.00001 0.00007 -0.00072 -0.00065 -3.14138 D97 -0.00007 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D98 -3.13224 -0.00001 0.00015 -0.00093 -0.00078 -3.13302 D99 3.13774 0.00000 -0.00014 0.00042 0.00027 3.13801 D100 0.00557 -0.00001 0.00002 -0.00045 -0.00044 0.00513 D101 -3.12992 0.00000 0.00014 0.00018 0.00032 -3.12960 D102 0.01351 -0.00001 0.00013 -0.00092 -0.00078 0.01272 D103 0.00095 -0.00004 0.00000 -0.00128 -0.00128 -0.00033 D104 -3.13881 -0.00005 0.00000 -0.00238 -0.00238 -3.14119 D105 -0.00836 -0.00001 -0.00028 -0.00100 -0.00128 -0.00964 D106 3.13091 0.00000 -0.00044 -0.00008 -0.00052 3.13039 D107 -3.13899 0.00003 -0.00015 0.00049 0.00034 -3.13865 D108 0.00028 0.00003 -0.00031 0.00141 0.00110 0.00138 D109 3.14031 0.00002 0.00003 0.00056 0.00059 3.14090 D110 -0.00168 0.00002 0.00030 0.00047 0.00077 -0.00091 D111 -0.00312 0.00003 0.00004 0.00166 0.00169 -0.00143 D112 3.13807 0.00003 0.00030 0.00157 0.00187 3.13994 D113 -3.14089 0.00001 -0.00003 0.00024 0.00021 -3.14068 D114 0.00076 0.00000 0.00004 -0.00020 -0.00016 0.00060 D115 0.00110 0.00000 -0.00030 0.00033 0.00003 0.00113 D116 -3.14043 -0.00001 -0.00022 -0.00012 -0.00034 -3.14077 D117 0.00015 -0.00001 0.00000 -0.00024 -0.00025 -0.00010 D118 -3.14104 -0.00001 0.00009 -0.00015 -0.00006 -3.14110 D119 -3.14151 0.00000 -0.00008 0.00020 0.00013 -3.14138 D120 0.00049 0.00000 0.00001 0.00030 0.00031 0.00081 D121 3.13847 -0.00001 0.00016 0.00025 0.00041 3.13888 D122 -0.00083 -0.00001 0.00031 -0.00065 -0.00034 -0.00117 D123 -0.00352 -0.00001 0.00007 0.00015 0.00022 -0.00330 D124 3.14036 -0.00001 0.00022 -0.00074 -0.00052 3.13984 Item Value Threshold Converged? Maximum Force 0.000755 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.038475 0.000006 NO RMS Displacement 0.011040 0.000004 NO Predicted change in Energy=-1.773920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980224 7.969637 6.704161 2 9 0 -1.991216 10.826605 2.786226 3 9 0 2.385945 9.338989 -0.085229 4 8 0 1.104261 8.428734 4.469947 5 7 0 1.120279 11.244352 5.080272 6 7 0 2.157501 10.970806 5.919397 7 7 0 2.670650 12.718525 4.563806 8 7 0 -0.490176 7.369826 6.503538 9 7 0 3.759894 4.172246 12.010912 10 6 0 3.055165 11.879904 5.567929 11 6 0 1.448965 12.284868 4.284571 12 6 0 -0.097882 10.449597 5.109134 13 6 0 -0.043280 9.200126 4.171964 14 6 0 -1.347524 8.339997 4.379052 15 6 0 -1.374704 7.108269 3.449893 16 6 0 -1.471825 7.888284 5.815498 17 6 0 -2.191668 7.262167 8.067528 18 6 0 -0.870186 7.014090 7.788482 19 6 0 2.978200 4.657222 11.297229 20 6 0 0.119069 6.414819 8.701596 21 6 0 -0.123465 6.330477 10.084747 22 6 0 0.806585 5.753198 10.937973 23 6 0 2.013552 5.250148 10.420642 24 6 0 2.271050 5.335281 9.041852 25 6 0 1.331249 5.911934 8.197062 26 6 0 0.078764 9.647547 2.712010 27 6 0 1.192006 9.283368 1.945844 28 6 0 1.296173 9.708214 0.627509 29 6 0 0.328769 10.493935 0.015078 30 6 0 -0.786238 10.865084 0.766017 31 6 0 -0.887981 10.440536 2.083684 32 1 0 4.017542 11.944207 6.057489 33 1 0 0.778754 12.690865 3.540541 34 1 0 0.928960 7.983984 5.324089 35 1 0 -2.205387 8.974916 4.145224 36 1 0 -2.742651 7.053962 8.972592 37 1 0 -1.039116 6.733318 10.503567 38 1 0 0.609265 5.696614 12.002643 39 1 0 3.200996 4.947882 8.640549 40 1 0 1.528694 5.969172 7.133363 41 1 0 1.968484 8.670625 2.383656 42 1 0 0.445882 10.804824 -1.016520 43 1 0 -1.575114 11.476981 0.343673 44 1 0 -0.935319 11.092416 4.835997 45 1 0 -0.229923 10.125371 6.141558 46 1 0 -0.494856 6.483685 3.619837 47 1 0 -2.269281 6.510077 3.641662 48 1 0 -1.388004 7.415326 2.401711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948799 0.000000 3 F 8.761661 5.442224 0.000000 4 O 4.678193 4.262239 4.818808 0.000000 5 N 5.493167 3.888259 5.649311 2.881051 0.000000 6 N 6.001590 5.200904 6.226600 3.110040 1.361906 7 N 7.685403 5.335930 5.754637 4.567789 2.200812 8 N 2.569117 5.293473 7.453961 2.792670 4.430711 9 N 9.381417 12.745611 13.224961 9.057385 10.247732 10 C 7.280599 5.857753 6.233964 4.113656 2.094164 11 C 6.640282 4.025719 5.352689 3.875946 1.350499 12 C 4.123373 3.020390 5.863809 2.436718 1.454779 13 C 4.068385 2.891394 4.903480 1.414457 2.521458 14 C 2.865136 3.022359 5.904793 2.455073 3.875181 15 C 3.729599 3.827083 5.622783 2.988211 5.098064 16 C 1.752599 4.252057 7.197605 2.956148 4.303807 17 C 1.726588 6.374759 9.577848 5.016633 5.979171 18 C 2.557554 6.388627 8.831924 4.112460 5.402913 19 C 8.220170 11.627277 12.321935 8.021704 9.246227 20 C 4.001603 7.675204 9.534033 4.788873 6.118888 21 C 4.719775 8.773373 10.898472 6.118494 7.123049 22 C 6.097351 10.000906 11.698857 7.005887 8.035162 23 C 6.793059 10.267392 11.279655 6.807421 8.077621 24 C 6.323014 9.351706 9.967271 5.642088 7.206629 25 C 5.005167 8.029316 9.025156 4.503021 6.180095 26 C 5.301892 2.383381 3.639071 2.372233 3.040263 27 C 6.463356 3.636032 2.356659 2.666308 3.698005 28 C 7.631246 4.088739 1.353487 4.054409 4.713572 29 C 7.878155 3.629361 2.361342 4.971147 5.181293 30 C 6.961231 2.352594 3.621648 4.819635 4.731960 31 C 5.641952 1.363724 4.078747 3.702786 3.695777 32 H 8.073668 6.932198 6.868934 4.833844 3.136699 33 H 6.813838 3.423038 5.192720 4.374415 2.140049 34 H 4.145662 4.800903 5.763642 0.978821 3.275065 35 H 2.856417 2.306837 6.253768 3.370093 4.133365 36 H 2.457780 7.284821 10.656827 6.079682 6.901575 37 H 4.442057 8.787425 11.429924 6.623674 7.377299 38 H 6.791538 10.863777 12.749123 8.028138 8.885817 39 H 7.147593 9.787315 9.802312 5.822932 7.526651 40 H 4.951405 7.408240 8.012404 3.650119 5.675342 41 H 6.606653 4.526537 2.591597 2.271124 3.822991 42 H 8.909848 4.516724 2.603808 6.015030 6.149704 43 H 7.398081 2.561678 4.521610 5.787659 5.454781 44 H 4.174137 2.321020 6.190619 3.374771 2.075630 45 H 3.539472 3.853847 6.799562 2.730001 2.049754 46 H 4.230622 4.668507 5.493568 2.657645 5.235024 47 H 3.466217 4.409253 6.600272 3.968386 5.997672 48 H 4.620984 3.485476 4.912031 3.393520 5.303547 6 7 8 9 10 6 N 0.000000 7 N 2.270566 0.000000 8 N 4.507601 6.508607 0.000000 9 N 9.267936 11.387920 7.656290 0.000000 10 C 1.325063 1.363598 5.812540 10.070584 0.000000 11 C 2.213919 1.326101 5.730770 11.439028 2.095443 12 C 2.452536 3.620799 3.403417 10.095648 3.492560 13 C 3.321486 4.460727 2.997658 10.059464 4.327851 14 C 4.645321 5.945701 2.487915 10.084699 5.773044 15 C 5.787410 7.005759 3.189914 10.405545 6.846775 16 C 4.762850 6.485219 1.306076 8.919808 6.040527 17 C 6.106041 8.104939 2.313596 7.779394 7.422988 18 C 5.321275 7.448264 1.386375 6.880598 6.634409 19 C 8.334025 10.508006 6.509019 1.164298 9.219433 20 C 5.714268 7.960439 2.472787 5.407061 6.950373 21 C 6.639699 8.893539 3.746969 4.842370 7.829526 22 C 7.364408 9.623956 4.894822 3.517476 8.451628 23 C 7.280649 9.513725 5.109343 2.596256 8.281754 24 C 6.443738 8.644355 4.266940 3.519179 7.450843 25 C 5.609157 7.830979 2.882891 4.844613 6.745436 26 C 4.044686 4.424695 4.459528 11.401720 4.690272 27 C 4.423658 4.565130 5.221490 11.576840 4.830410 28 C 5.508185 5.142528 6.571668 12.895687 5.676094 29 C 6.199407 5.578900 7.247816 13.987008 6.339424 30 C 5.935831 5.459717 6.724852 13.853124 6.232543 31 C 4.926341 4.899397 5.396538 12.627116 5.455286 32 H 2.103885 2.155174 6.437658 9.793519 1.081653 33 H 3.243224 2.151071 6.221173 12.377449 3.154363 34 H 3.284024 5.101705 1.944797 8.201045 4.445043 35 H 5.115277 6.161620 3.328651 10.978127 6.175472 36 H 6.976757 8.990466 3.357028 7.734259 8.276238 37 H 7.013506 9.212265 4.087384 5.644614 8.222591 38 H 8.198781 10.435173 5.852227 3.500032 9.253164 39 H 6.690976 8.791131 4.904831 3.503331 7.583877 40 H 5.185118 7.311665 2.536601 5.656649 6.302178 41 H 4.222325 4.650977 4.970968 10.776299 4.649725 42 H 7.145917 6.304909 8.320258 14.989588 7.163736 43 H 6.728843 6.113711 7.482631 14.762992 6.992474 44 H 3.279341 3.965013 4.103234 11.018765 4.132775 45 H 2.542422 4.198461 2.791378 9.263241 3.768188 46 H 5.697125 7.055830 3.016787 9.687920 6.746621 47 H 6.684503 7.987371 3.477747 10.576424 7.803543 48 H 6.130755 7.019348 4.199185 11.373441 7.049762 11 12 13 14 15 11 C 0.000000 12 C 2.537885 0.000000 13 C 3.428572 1.562833 0.000000 14 C 4.836453 2.558327 1.575994 0.000000 15 C 5.955415 3.943074 2.582623 1.543124 0.000000 16 C 5.495881 2.991153 2.542219 1.510918 2.492778 17 C 7.265844 4.826566 4.852491 3.934355 4.691872 18 C 6.740694 4.424711 4.306011 3.689186 4.368840 19 C 10.473630 9.017007 8.974226 8.951866 9.302478 20 C 7.465669 5.406689 5.319949 4.953947 5.503872 21 C 8.459867 6.459452 6.572847 6.171827 6.796458 22 C 9.345754 7.539866 7.640842 7.372324 7.916159 23 C 9.351866 7.726871 7.673256 7.572635 7.970208 24 C 8.461932 6.872724 6.633925 6.622998 6.906882 25 C 7.479020 5.671693 5.376147 5.258186 5.593658 26 C 3.362418 2.533908 1.531844 2.554019 3.017445 27 C 3.813747 3.609752 2.547248 3.641382 3.685271 28 C 4.476225 4.751632 3.823016 4.789073 4.675377 29 C 4.763491 5.112084 4.369446 5.147200 5.114930 30 C 4.403650 4.416914 3.863230 4.443549 4.654368 31 C 3.702267 3.126929 2.571585 3.145180 3.634203 32 H 3.139566 4.479949 5.251234 6.677680 7.698192 33 H 1.080554 2.872674 3.641386 4.914693 5.984227 34 H 4.455177 2.679525 1.936916 2.490425 3.096184 35 H 4.932493 2.746887 2.173969 1.092578 2.158215 36 H 8.179826 5.783722 5.910892 4.969997 5.689853 37 H 8.699779 6.617896 6.867752 6.339260 7.071599 38 H 10.182280 8.403057 8.603485 8.302749 8.892606 39 H 8.710655 7.322728 6.969588 7.096184 7.248945 40 H 6.928924 5.178557 4.656184 4.634616 4.826511 41 H 4.116567 3.855236 2.743285 3.884177 3.841188 42 H 5.594485 6.159992 5.452953 6.197085 6.076833 43 H 5.032734 5.093855 4.710244 5.116322 5.364179 44 H 2.722283 1.090469 2.194866 2.820376 4.241199 45 H 3.306130 1.090164 2.184082 2.746455 4.202200 46 H 6.154188 4.254886 2.808526 2.179299 1.092299 47 H 6.898326 4.731624 3.531666 2.177611 1.093104 48 H 5.941885 4.266305 2.850892 2.183239 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.445778 0.000000 18 C 2.240279 1.373216 0.000000 19 C 7.764784 6.629046 5.716311 0.000000 20 C 3.609932 2.541564 1.473610 4.242769 0.000000 21 C 4.740393 3.035569 2.509532 3.726959 1.406785 22 C 5.999125 4.416556 3.784270 2.458890 2.431420 23 C 6.349407 5.221995 4.284355 1.431962 2.810808 24 C 5.562041 4.957625 3.775804 2.458974 2.431501 25 C 4.175528 3.775030 2.495596 3.727973 1.405997 26 C 3.889855 6.287008 5.797083 10.344857 6.806416 27 C 4.900662 7.280763 6.598385 10.584901 7.417544 28 C 6.155420 8.573334 7.951789 11.924122 8.799029 29 C 6.608814 9.035423 8.600734 12.975887 9.598893 30 C 5.901578 8.262463 8.009508 12.791207 9.143186 31 C 4.558651 6.899856 6.654740 11.544847 7.811357 32 H 6.829511 8.032188 7.154878 9.035224 7.263851 33 H 5.771076 7.667318 7.279408 11.381704 8.152326 34 H 2.452429 4.217320 3.201695 7.137586 3.811267 35 H 2.123370 4.279973 4.347521 9.831747 5.719941 36 H 3.504045 1.079849 2.215814 6.623929 2.944721 37 H 4.847594 2.746333 2.734786 4.591177 2.165626 38 H 6.885864 5.077530 4.656573 2.681380 3.413653 39 H 6.201785 5.896193 4.644325 2.681804 3.413781 40 H 3.797746 4.047912 2.697343 4.600007 2.155225 41 H 4.921924 7.183106 6.325686 9.827447 6.958834 42 H 7.672045 10.100842 9.676247 13.994072 10.668679 43 H 6.544485 8.820586 8.708588 13.682916 9.917188 44 H 3.393188 5.166431 5.035291 9.923451 6.159100 45 H 2.579378 3.969349 3.578039 8.171514 4.521480 46 H 2.783576 4.823604 4.218982 8.622090 5.119172 47 H 2.694616 4.489984 4.405408 9.464504 5.596090 48 H 3.447413 5.724579 5.426456 10.285967 6.554451 21 22 23 24 25 21 C 0.000000 22 C 1.387890 0.000000 23 C 2.418011 1.406221 0.000000 24 C 2.794950 2.431992 1.405209 0.000000 25 C 2.419654 2.795185 2.418223 1.389037 0.000000 26 C 8.087095 9.130287 9.083145 7.966722 6.753467 27 C 8.757384 9.667938 9.421465 8.191768 7.103780 28 C 10.142181 11.053846 10.783990 9.532791 8.468242 29 C 10.905830 11.916901 11.773340 10.576711 9.431043 30 C 10.384635 11.495092 11.514256 10.412261 9.178120 31 C 9.027407 10.160764 10.240306 9.190169 7.925062 32 H 8.054856 8.512224 8.237931 7.458858 6.941345 33 H 9.170341 10.141696 10.209054 9.305696 8.242715 34 H 5.148354 6.042108 5.884305 4.758003 3.564997 35 H 6.826814 8.098944 8.429366 7.567193 6.189269 36 H 2.936061 4.260491 5.288861 5.300552 4.301434 37 H 1.084485 2.134469 3.394915 3.879216 3.407824 38 H 2.148721 1.084279 2.161962 3.414436 3.879442 39 H 3.879345 3.414659 2.161046 1.084400 2.149891 40 H 3.401593 3.878549 3.399748 2.143651 1.083382 41 H 8.316210 9.112504 8.734692 7.453029 6.466231 42 H 11.982573 12.983024 12.810959 11.593877 10.469687 43 H 11.112260 12.274909 12.377289 11.321298 10.054473 44 H 7.133341 8.293105 8.603267 7.817584 6.578107 45 H 5.473690 6.572354 6.863784 6.132824 4.941195 46 H 6.477381 7.468767 7.352868 6.194136 4.961104 47 H 6.793389 7.954243 8.116936 7.152399 5.837231 48 H 7.861615 8.969206 8.975624 7.861726 6.575760 26 27 28 29 30 26 C 0.000000 27 C 1.399623 0.000000 28 C 2.414728 1.389011 0.000000 29 C 2.837660 2.436905 1.388632 0.000000 30 C 2.453062 2.794149 2.386203 1.394597 0.000000 31 C 1.399364 2.384194 2.725301 2.400512 1.388106 32 H 5.655160 5.654143 6.472264 7.226414 7.227757 33 H 3.230825 3.784821 4.201153 4.178262 3.671601 34 H 3.211422 3.629068 5.016541 5.903023 5.658503 35 H 2.779187 4.058903 5.017267 5.078136 4.123804 36 H 7.340432 8.356253 9.643524 10.074923 9.257433 37 H 8.393494 9.204090 10.575448 11.225940 10.580894 38 H 10.109756 10.693157 12.081327 12.914901 12.446778 39 H 8.184299 8.225056 9.513039 10.649278 10.626361 40 H 5.931366 6.165031 7.507372 8.519582 8.358945 41 H 2.152495 1.081689 2.147707 3.409294 3.875681 42 H 3.921224 3.412789 2.151366 1.083772 2.167761 43 H 3.419235 3.877608 3.384285 2.167746 1.084029 44 H 2.761762 4.018849 4.960538 5.019696 4.079048 45 H 3.476407 4.509420 5.736526 6.162932 5.454641 46 H 3.341140 3.672327 4.749674 5.454791 5.236969 47 H 4.027566 4.748416 5.659122 5.981061 5.425388 48 H 2.688960 3.217740 3.950941 4.256895 3.865029 31 32 33 34 35 31 C 0.000000 32 H 6.489707 0.000000 33 H 3.156647 4.169205 0.000000 34 H 4.453778 5.075488 5.035706 0.000000 35 H 2.851937 7.155298 4.804062 3.492249 0.000000 36 H 7.897198 8.838129 8.583830 5.259015 5.223237 37 H 9.201126 8.514150 9.342416 5.680183 6.842038 38 H 11.096499 9.273275 10.979774 7.066636 8.967083 39 H 9.480582 7.502500 9.582855 5.037754 8.102711 40 H 7.164682 6.561472 7.658455 2.773557 5.648614 41 H 3.373716 5.330293 4.349272 3.193468 4.540586 42 H 3.394578 8.006031 4.943153 6.956567 6.084520 43 H 2.138694 8.008982 4.151407 6.578447 4.594493 44 H 2.828854 5.171888 2.677926 3.657338 2.563990 45 H 4.122950 4.621276 3.790050 2.568424 3.035022 46 H 4.262743 7.491407 6.336991 2.680042 3.067276 47 H 4.447897 8.653908 6.892233 3.902782 2.516563 48 H 3.082703 7.943261 5.815762 3.772530 2.477957 36 37 38 39 40 36 H 0.000000 37 H 2.312732 0.000000 38 H 4.717939 2.457467 0.000000 39 H 6.314488 4.963584 4.310609 0.000000 40 H 4.775345 4.305327 4.962814 2.472091 0.000000 41 H 8.259690 8.873093 10.159583 7.384213 5.481878 42 H 11.136339 12.308321 13.986390 11.625549 9.538165 43 H 9.766498 11.225555 13.195293 11.587860 9.277364 44 H 6.056978 7.150794 9.102815 8.327005 6.131630 45 H 4.874638 5.584615 7.393946 6.694964 4.620649 46 H 5.833505 6.909723 8.491761 6.420713 4.087095 47 H 5.379471 6.974875 8.879964 7.573193 5.187405 48 H 6.718789 8.137992 9.955950 8.128363 5.743432 41 42 43 44 45 41 H 0.000000 42 H 4.293520 0.000000 43 H 4.959259 2.527122 0.000000 44 H 4.506786 6.020164 4.553922 0.000000 45 H 4.590328 7.221942 6.103431 1.771229 0.000000 46 H 3.518366 6.407264 6.069037 4.786800 4.437470 47 H 4.920285 6.893157 6.002394 4.919728 4.845494 48 H 3.583590 5.151324 4.557146 4.433019 4.761507 46 47 48 46 H 0.000000 47 H 1.774755 0.000000 48 H 1.774682 1.770198 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): 0.2268495 0.0712757 0.0648194 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 3103.1752338251 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.006737 0.002922 -0.003858 Rot= 1.000000 -0.000096 -0.000031 0.000142 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3685 3593. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3683 3681. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44422828 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000121714 0.000199263 0.000126799 2 9 -0.000064313 0.000032738 -0.000013847 3 9 -0.000155309 0.000054749 0.000097923 4 8 -0.000155873 -0.000047514 -0.000003730 5 7 -0.000092084 -0.000262705 -0.000047726 6 7 0.000027246 0.000113935 -0.000115385 7 7 -0.000135478 -0.000114950 0.000019888 8 7 0.000157255 0.000044557 0.000006840 9 7 0.000116825 0.000088137 -0.000002119 10 6 0.000231332 -0.000002050 0.000119876 11 6 0.000027693 0.000235628 -0.000042171 12 6 0.000024256 0.000213126 0.000076826 13 6 0.000203382 -0.000051860 0.000211374 14 6 -0.000109927 -0.000132590 -0.000011714 15 6 0.000020670 0.000004415 -0.000052356 16 6 -0.000127949 -0.000112888 -0.000103704 17 6 -0.000079938 -0.000217843 0.000078875 18 6 -0.000077233 0.000181139 -0.000018231 19 6 -0.000263911 -0.000163958 -0.000023267 20 6 -0.000047179 0.000036159 0.000052906 21 6 -0.000022949 -0.000033471 0.000128865 22 6 -0.000129807 0.000075708 0.000061579 23 6 0.000147192 0.000061059 -0.000058191 24 6 0.000004168 0.000033006 -0.000100801 25 6 0.000166018 -0.000075297 -0.000059360 26 6 0.000147877 0.000027607 0.000040323 27 6 -0.000065973 0.000003317 0.000041566 28 6 0.000239820 -0.000108104 -0.000170083 29 6 -0.000120803 0.000074061 0.000075440 30 6 -0.000014202 0.000025106 -0.000041069 31 6 0.000048143 -0.000073207 -0.000115984 32 1 -0.000011263 -0.000007102 -0.000000328 33 1 0.000014787 -0.000056524 0.000020292 34 1 -0.000094210 0.000122729 -0.000191401 35 1 0.000029716 -0.000101373 0.000015011 36 1 0.000008190 -0.000026806 -0.000024093 37 1 0.000040346 -0.000031019 0.000008001 38 1 -0.000025919 0.000017057 -0.000013163 39 1 -0.000000193 0.000002259 -0.000028014 40 1 0.000006366 -0.000016490 0.000033497 41 1 -0.000007293 -0.000003136 0.000015917 42 1 0.000007495 -0.000012705 0.000015937 43 1 0.000023749 -0.000015195 0.000013218 44 1 0.000013277 -0.000109363 0.000050432 45 1 -0.000046297 0.000042573 -0.000054763 46 1 -0.000039734 0.000039725 0.000009270 47 1 0.000057185 0.000057800 -0.000020633 48 1 0.000003130 -0.000009703 -0.000008522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263911 RMS 0.000094457 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 0.000284553 RMS 0.000059071 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= -1.55D-05 DEPred=-1.77D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 7.1352D-01 1.3265D-01 Trust test= 8.76D-01 RLast= 4.42D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00478 0.00683 0.00873 Eigenvalues --- 0.00986 0.01106 0.01174 0.01494 0.01535 Eigenvalues --- 0.01636 0.01716 0.01737 0.01746 0.01895 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02121 0.02129 0.02129 0.02155 0.02161 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02298 0.02392 0.02415 Eigenvalues --- 0.02467 0.02844 0.02960 0.04338 0.04437 Eigenvalues --- 0.05051 0.05380 0.05480 0.05562 0.05760 Eigenvalues --- 0.05888 0.06840 0.07907 0.09660 0.12732 Eigenvalues --- 0.15727 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16044 0.16542 0.17875 Eigenvalues --- 0.18313 0.19050 0.20430 0.21971 0.22145 Eigenvalues --- 0.22350 0.22786 0.22838 0.23471 0.23698 Eigenvalues --- 0.23764 0.24012 0.24524 0.24861 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25132 0.25323 Eigenvalues --- 0.26616 0.26852 0.28232 0.28689 0.29017 Eigenvalues --- 0.29654 0.31504 0.32264 0.34294 0.34351 Eigenvalues --- 0.34504 0.34639 0.34852 0.34884 0.35212 Eigenvalues --- 0.35265 0.35358 0.35388 0.35438 0.35466 Eigenvalues --- 0.35554 0.35691 0.35811 0.35822 0.35949 Eigenvalues --- 0.36936 0.37807 0.40580 0.41134 0.41863 Eigenvalues --- 0.42408 0.42617 0.43171 0.44761 0.45357 Eigenvalues --- 0.45895 0.46079 0.46214 0.46396 0.46530 Eigenvalues --- 0.47206 0.47518 0.47940 0.49222 0.50544 Eigenvalues --- 0.51412 0.52636 0.52853 0.54057 0.58374 Eigenvalues --- 0.61802 0.63692 1.25308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25736122D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86289 0.14203 -0.00767 -0.01515 0.01790 Iteration 1 RMS(Cart)= 0.00360336 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31193 0.00004 -0.00004 0.00012 0.00008 3.31201 R2 3.26278 0.00000 -0.00009 0.00034 0.00025 3.26303 R3 2.57707 0.00005 -0.00008 0.00040 0.00031 2.57738 R4 2.55772 -0.00019 0.00019 -0.00092 -0.00073 2.55699 R5 2.67294 -0.00028 0.00019 -0.00115 -0.00096 2.67198 R6 1.84970 -0.00021 -0.00006 0.00000 -0.00006 1.84965 R7 2.57363 0.00006 -0.00002 0.00011 0.00009 2.57371 R8 2.55207 0.00008 -0.00008 0.00044 0.00036 2.55244 R9 2.74913 -0.00001 0.00023 -0.00084 -0.00061 2.74853 R10 2.50401 0.00000 0.00001 -0.00001 0.00000 2.50400 R11 2.57683 0.00003 0.00004 -0.00013 -0.00009 2.57674 R12 2.50597 -0.00002 0.00012 -0.00051 -0.00039 2.50558 R13 2.46813 0.00006 0.00003 -0.00003 0.00001 2.46813 R14 2.61987 0.00005 0.00003 -0.00007 -0.00003 2.61983 R15 2.20020 0.00004 0.00005 -0.00015 -0.00011 2.20010 R16 2.04403 -0.00001 -0.00003 0.00009 0.00005 2.04408 R17 2.04195 -0.00004 -0.00007 0.00016 0.00009 2.04205 R18 2.95333 0.00006 0.00006 -0.00006 0.00000 2.95333 R19 2.06069 -0.00009 -0.00009 0.00016 0.00007 2.06075 R20 2.06011 -0.00006 -0.00008 0.00018 0.00010 2.06021 R21 2.97820 0.00007 0.00000 0.00025 0.00025 2.97844 R22 2.89477 0.00004 0.00002 0.00001 0.00003 2.89480 R23 2.91608 -0.00002 -0.00001 0.00001 -0.00001 2.91607 R24 2.85522 0.00005 0.00000 0.00012 0.00011 2.85534 R25 2.06467 -0.00009 -0.00007 0.00011 0.00004 2.06471 R26 2.06415 -0.00005 -0.00003 0.00003 0.00000 2.06414 R27 2.06567 -0.00008 -0.00008 0.00015 0.00007 2.06574 R28 2.06417 0.00001 -0.00006 0.00025 0.00019 2.06436 R29 2.59500 -0.00003 0.00000 -0.00003 -0.00003 2.59497 R30 2.04062 -0.00002 -0.00003 0.00009 0.00005 2.04067 R31 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R32 2.70602 -0.00008 -0.00007 0.00013 0.00006 2.70608 R33 2.65844 0.00007 0.00005 -0.00009 -0.00004 2.65840 R34 2.65695 0.00014 0.00006 -0.00001 0.00005 2.65699 R35 2.62273 -0.00013 -0.00001 -0.00015 -0.00016 2.62258 R36 2.04938 -0.00004 -0.00006 0.00016 0.00010 2.04948 R37 2.65737 0.00012 0.00004 0.00003 0.00007 2.65744 R38 2.04899 -0.00001 -0.00004 0.00015 0.00011 2.04910 R39 2.65546 0.00006 0.00004 -0.00006 -0.00002 2.65544 R40 2.62490 -0.00012 -0.00001 -0.00012 -0.00013 2.62477 R41 2.04922 0.00001 -0.00004 0.00016 0.00012 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64490 -0.00004 0.00000 -0.00009 -0.00009 2.64482 R44 2.64442 0.00007 0.00002 0.00005 0.00008 2.64449 R45 2.62485 0.00004 -0.00004 0.00020 0.00016 2.62501 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62413 0.00006 -0.00002 0.00013 0.00011 2.62424 R48 2.63541 -0.00008 -0.00002 -0.00003 -0.00005 2.63536 R49 2.04803 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62314 -0.00003 0.00002 -0.00011 -0.00010 2.62304 R51 2.04852 -0.00003 -0.00004 0.00010 0.00006 2.04858 A1 1.55908 0.00008 0.00000 0.00021 0.00020 1.55929 A2 1.86120 -0.00024 -0.00006 -0.00079 -0.00085 1.86034 A3 1.90966 -0.00009 0.00009 -0.00050 -0.00041 1.90925 A4 2.11270 0.00007 -0.00005 0.00041 0.00036 2.11306 A5 2.26061 0.00002 -0.00004 0.00013 0.00008 2.26070 A6 1.78719 0.00014 -0.00011 0.00066 0.00055 1.78774 A7 1.78618 0.00012 -0.00014 0.00071 0.00058 1.78676 A8 1.96503 -0.00004 -0.00005 0.00012 0.00006 1.96509 A9 2.01112 -0.00015 0.00014 -0.00076 -0.00063 2.01049 A10 2.12173 0.00007 -0.00009 0.00040 0.00032 2.12205 A11 2.15031 0.00008 -0.00005 0.00035 0.00031 2.15062 A12 1.93062 -0.00002 0.00002 -0.00011 -0.00009 1.93053 A13 2.14626 -0.00002 -0.00001 -0.00001 -0.00002 2.14624 A14 2.20623 0.00005 -0.00001 0.00013 0.00012 2.20636 A15 1.97753 -0.00010 0.00009 -0.00042 -0.00033 1.97720 A16 1.89235 0.00008 0.00007 0.00020 0.00027 1.89262 A17 1.85739 0.00004 -0.00011 0.00050 0.00038 1.85777 A18 1.92615 0.00001 0.00016 -0.00050 -0.00034 1.92581 A19 1.91172 0.00002 -0.00017 0.00042 0.00025 1.91197 A20 1.89601 -0.00004 -0.00005 -0.00017 -0.00021 1.89580 A21 1.91562 0.00004 -0.00021 0.00080 0.00059 1.91620 A22 1.92418 -0.00010 0.00001 -0.00075 -0.00074 1.92344 A23 1.87071 -0.00003 0.00004 -0.00078 -0.00075 1.86996 A24 1.90565 0.00007 -0.00002 0.00078 0.00076 1.90640 A25 1.91855 -0.00001 0.00020 -0.00011 0.00009 1.91864 A26 1.92898 0.00003 -0.00001 0.00004 0.00003 1.92902 A27 1.95098 -0.00010 0.00007 -0.00076 -0.00069 1.95029 A28 1.93497 -0.00008 -0.00010 -0.00001 -0.00011 1.93486 A29 1.88022 0.00009 0.00004 0.00029 0.00033 1.88054 A30 1.90961 0.00015 0.00007 0.00021 0.00028 1.90989 A31 1.89775 -0.00003 -0.00001 -0.00010 -0.00011 1.89764 A32 1.88873 -0.00002 -0.00007 0.00040 0.00033 1.88906 A33 1.92682 -0.00003 0.00009 -0.00045 -0.00036 1.92646 A34 1.92367 0.00000 -0.00008 0.00028 0.00020 1.92386 A35 1.93225 0.00003 -0.00001 0.00015 0.00014 1.93239 A36 1.89547 0.00002 -0.00001 0.00009 0.00007 1.89554 A37 1.89636 0.00000 0.00006 -0.00022 -0.00016 1.89620 A38 1.88832 -0.00001 -0.00004 0.00016 0.00011 1.88844 A39 1.98034 -0.00005 0.00003 -0.00022 -0.00019 1.98014 A40 2.14003 0.00012 -0.00001 0.00057 0.00056 2.14059 A41 2.16238 -0.00007 -0.00001 -0.00026 -0.00027 2.16211 A42 1.93165 -0.00009 0.00003 -0.00038 -0.00035 1.93130 A43 2.10341 0.00005 -0.00007 0.00046 0.00039 2.10380 A44 2.24785 0.00004 0.00005 -0.00003 0.00002 2.24787 A45 1.98861 0.00010 -0.00001 0.00027 0.00026 1.98886 A46 2.08823 -0.00006 0.00004 -0.00031 -0.00026 2.08796 A47 2.20629 -0.00004 -0.00004 0.00002 -0.00001 2.20627 A48 2.11517 0.00000 -0.00006 0.00021 0.00015 2.11532 A49 2.09656 -0.00005 0.00002 -0.00024 -0.00021 2.09634 A50 2.07146 0.00006 0.00003 0.00003 0.00006 2.07152 A51 2.11046 -0.00003 -0.00002 -0.00001 -0.00003 2.11043 A52 2.09786 0.00004 0.00005 -0.00003 0.00002 2.09788 A53 2.07474 -0.00001 -0.00003 0.00004 0.00001 2.07474 A54 2.09185 -0.00004 -0.00006 0.00014 0.00007 2.09193 A55 2.09833 -0.00002 -0.00005 0.00011 0.00006 2.09839 A56 2.09297 0.00005 0.00012 -0.00025 -0.00013 2.09284 A57 2.09569 -0.00006 -0.00005 0.00001 -0.00003 2.09566 A58 2.09704 -0.00002 -0.00008 0.00026 0.00018 2.09722 A59 2.09045 0.00008 0.00013 -0.00027 -0.00014 2.09031 A60 2.09199 -0.00004 -0.00010 0.00026 0.00016 2.09215 A61 2.09280 0.00005 0.00012 -0.00028 -0.00016 2.09263 A62 2.09839 0.00000 -0.00002 0.00002 0.00000 2.09839 A63 2.11012 -0.00002 0.00002 -0.00014 -0.00012 2.11000 A64 2.08352 0.00003 0.00005 -0.00009 -0.00004 2.08348 A65 2.08951 -0.00001 -0.00008 0.00024 0.00016 2.08967 A66 2.10492 -0.00008 -0.00004 -0.00016 -0.00020 2.10473 A67 2.13935 0.00011 0.00008 0.00009 0.00017 2.13952 A68 2.03885 -0.00003 -0.00004 0.00007 0.00003 2.03888 A69 2.09396 0.00002 -0.00001 0.00010 0.00009 2.09405 A70 2.09069 -0.00003 0.00005 -0.00030 -0.00025 2.09044 A71 2.09854 0.00001 -0.00004 0.00020 0.00016 2.09870 A72 2.06774 0.00003 -0.00008 0.00036 0.00028 2.06802 A73 2.07491 0.00002 0.00002 -0.00002 0.00000 2.07491 A74 2.14053 -0.00005 0.00006 -0.00034 -0.00028 2.14025 A75 2.06020 0.00004 -0.00004 0.00027 0.00023 2.06042 A76 2.10230 -0.00003 0.00010 -0.00046 -0.00036 2.10193 A77 2.12069 -0.00001 -0.00005 0.00019 0.00014 2.12083 A78 2.08099 -0.00001 0.00001 -0.00008 -0.00007 2.08091 A79 2.12030 0.00001 -0.00006 0.00024 0.00018 2.12048 A80 2.08190 0.00001 0.00005 -0.00016 -0.00011 2.08179 A81 2.08059 0.00005 0.00000 0.00018 0.00018 2.08077 A82 2.05074 -0.00008 -0.00002 -0.00016 -0.00018 2.05056 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.14003 0.00012 0.00000 0.00528 0.00529 3.14531 A85 3.14542 -0.00023 -0.00082 -0.00808 -0.00890 3.13652 D1 0.00369 -0.00013 -0.00078 -0.00363 -0.00441 -0.00072 D2 3.11476 -0.00006 -0.00049 -0.00049 -0.00098 3.11378 D3 0.00347 0.00013 0.00074 0.00378 0.00452 0.00799 D4 -3.11537 0.00005 0.00025 0.00182 0.00207 -3.11329 D5 1.27477 0.00004 0.00133 -0.00338 -0.00206 1.27271 D6 -0.82503 -0.00001 0.00148 -0.00439 -0.00290 -0.82793 D7 -2.92543 0.00003 0.00147 -0.00352 -0.00206 -2.92749 D8 0.00077 -0.00001 0.00005 -0.00055 -0.00050 0.00027 D9 3.12251 0.00001 -0.00006 0.00089 0.00083 3.12334 D10 -0.00149 0.00001 0.00000 0.00044 0.00044 -0.00105 D11 -3.13112 -0.00001 0.00031 -0.00124 -0.00093 -3.13205 D12 -3.12103 -0.00001 0.00012 -0.00116 -0.00104 -3.12207 D13 0.03252 -0.00003 0.00043 -0.00284 -0.00241 0.03011 D14 -1.54314 0.00002 0.00045 0.00031 0.00076 -1.54237 D15 2.59550 0.00002 0.00014 0.00108 0.00122 2.59672 D16 0.55876 0.00001 0.00022 0.00092 0.00113 0.55989 D17 1.57418 0.00003 0.00032 0.00206 0.00238 1.57656 D18 -0.57036 0.00004 0.00001 0.00283 0.00284 -0.56752 D19 -2.60711 0.00003 0.00009 0.00267 0.00275 -2.60435 D20 0.00018 0.00000 -0.00009 0.00051 0.00042 0.00059 D21 3.13415 0.00000 0.00002 0.00000 0.00002 3.13417 D22 -0.00103 0.00000 0.00010 -0.00026 -0.00017 -0.00120 D23 -3.13487 0.00001 -0.00002 0.00026 0.00024 -3.13463 D24 0.00147 -0.00001 -0.00006 -0.00011 -0.00017 0.00130 D25 3.13060 0.00001 -0.00037 0.00163 0.00126 3.13186 D26 -0.00982 0.00009 0.00059 0.00244 0.00303 -0.00679 D27 -3.12043 0.00002 0.00030 -0.00077 -0.00047 -3.12090 D28 0.01273 0.00002 0.00000 0.00058 0.00058 0.01331 D29 -3.14015 -0.00001 -0.00015 -0.00092 -0.00107 -3.14122 D30 0.93833 0.00001 -0.00081 0.00390 0.00309 0.94142 D31 3.04934 -0.00005 -0.00094 0.00396 0.00302 3.05236 D32 -1.11508 0.00003 -0.00084 0.00444 0.00360 -1.11148 D33 3.06408 0.00004 -0.00054 0.00350 0.00296 3.06704 D34 -1.10809 -0.00001 -0.00068 0.00356 0.00289 -1.10521 D35 1.01067 0.00006 -0.00057 0.00404 0.00347 1.01414 D36 -1.13245 0.00001 -0.00060 0.00325 0.00265 -1.12981 D37 0.97856 -0.00005 -0.00074 0.00331 0.00257 0.98113 D38 3.09732 0.00002 -0.00064 0.00379 0.00315 3.10048 D39 -1.06436 0.00000 -0.00073 0.00292 0.00220 -1.06216 D40 1.07138 0.00007 -0.00066 0.00265 0.00200 1.07338 D41 3.13496 0.00005 -0.00078 0.00331 0.00253 3.13750 D42 3.11305 -0.00003 -0.00046 0.00191 0.00145 3.11450 D43 -1.03440 0.00004 -0.00038 0.00163 0.00125 -1.03315 D44 1.02918 0.00002 -0.00051 0.00229 0.00179 1.03097 D45 1.00062 -0.00008 -0.00068 0.00151 0.00083 1.00145 D46 3.13636 -0.00002 -0.00061 0.00124 0.00063 3.13699 D47 -1.08324 -0.00004 -0.00073 0.00190 0.00117 -1.08207 D48 -0.00659 -0.00006 -0.00137 -0.00138 -0.00275 -0.00934 D49 -3.13513 -0.00008 -0.00175 -0.00177 -0.00352 -3.13865 D50 2.07451 -0.00003 -0.00150 -0.00094 -0.00244 2.07208 D51 -1.05403 -0.00006 -0.00187 -0.00133 -0.00320 -1.05723 D52 -2.10394 0.00007 -0.00140 -0.00001 -0.00141 -2.10535 D53 1.05070 0.00004 -0.00178 -0.00040 -0.00217 1.04853 D54 1.00929 -0.00003 0.00015 0.00089 0.00105 1.01034 D55 3.10327 -0.00003 0.00014 0.00089 0.00103 3.10430 D56 -1.09136 -0.00003 0.00003 0.00137 0.00139 -1.08996 D57 -1.14089 0.00004 0.00018 0.00128 0.00146 -1.13943 D58 0.95309 0.00004 0.00017 0.00127 0.00144 0.95453 D59 3.04165 0.00004 0.00006 0.00175 0.00181 3.04345 D60 3.08278 0.00000 0.00023 0.00073 0.00096 3.08374 D61 -1.10642 0.00000 0.00022 0.00072 0.00094 -1.10548 D62 0.98213 0.00000 0.00011 0.00120 0.00131 0.98344 D63 2.36528 0.00001 0.00080 -0.00570 -0.00489 2.36039 D64 -0.81005 0.00008 0.00112 -0.00222 -0.00110 -0.81114 D65 -1.75827 -0.00007 0.00087 -0.00653 -0.00565 -1.76392 D66 1.34959 0.00000 0.00119 -0.00304 -0.00185 1.34774 D67 0.30687 -0.00004 0.00086 -0.00629 -0.00543 0.30144 D68 -2.86845 0.00003 0.00117 -0.00281 -0.00163 -2.87009 D69 -0.00968 -0.00011 -0.00059 -0.00330 -0.00389 -0.01357 D70 -3.13908 -0.00008 -0.00043 -0.00169 -0.00211 -3.14119 D71 3.10676 -0.00002 -0.00005 -0.00113 -0.00118 3.10559 D72 -0.02264 0.00001 0.00011 0.00049 0.00060 -0.02203 D73 2.87773 0.00003 -0.00002 0.00208 0.00206 2.87979 D74 -0.26548 0.00003 0.00001 0.00182 0.00183 -0.26365 D75 -0.27668 0.00000 -0.00019 0.00038 0.00019 -0.27649 D76 2.86329 -0.00001 -0.00016 0.00012 -0.00004 2.86325 D77 3.13058 0.00000 0.00008 -0.00031 -0.00024 3.13034 D78 -0.02875 0.00000 0.00014 -0.00049 -0.00034 -0.02910 D79 -0.00942 0.00000 0.00005 -0.00006 -0.00001 -0.00942 D80 3.11444 0.00001 0.00012 -0.00023 -0.00011 3.11432 D81 -3.13364 0.00000 -0.00007 0.00033 0.00026 -3.13339 D82 -0.00073 0.00000 -0.00016 0.00062 0.00045 -0.00028 D83 0.00637 0.00000 -0.00005 0.00008 0.00003 0.00640 D84 3.13928 0.00000 -0.00014 0.00037 0.00022 3.13951 D85 0.00618 -0.00001 -0.00001 -0.00018 -0.00020 0.00598 D86 3.13858 0.00000 0.00001 0.00003 0.00004 3.13862 D87 -3.11790 -0.00001 -0.00008 -0.00001 -0.00009 -3.11799 D88 0.01450 0.00000 -0.00005 0.00020 0.00015 0.01464 D89 3.13831 0.00002 -0.00004 0.00076 0.00072 3.13903 D90 0.00022 0.00001 -0.00003 0.00041 0.00038 0.00060 D91 0.00588 0.00001 -0.00006 0.00055 0.00048 0.00637 D92 -3.13220 0.00000 -0.00006 0.00019 0.00014 -3.13207 D93 -3.14130 -0.00002 0.00004 -0.00074 -0.00070 3.14118 D94 0.00372 -0.00001 0.00009 -0.00063 -0.00055 0.00317 D95 -0.00322 -0.00001 0.00003 -0.00039 -0.00035 -0.00357 D96 -3.14138 0.00000 0.00008 -0.00028 -0.00020 -3.14158 D97 -0.00014 0.00000 0.00001 0.00014 0.00015 0.00001 D98 -3.13302 0.00001 0.00010 -0.00014 -0.00004 -3.13307 D99 3.13801 0.00000 -0.00004 0.00003 0.00000 3.13801 D100 0.00513 0.00000 0.00005 -0.00025 -0.00020 0.00493 D101 -3.12960 -0.00001 -0.00009 -0.00036 -0.00044 -3.13005 D102 0.01272 -0.00001 0.00000 -0.00095 -0.00094 0.01178 D103 -0.00033 0.00002 0.00027 0.00001 0.00028 -0.00006 D104 -3.14119 0.00001 0.00036 -0.00058 -0.00022 -3.14141 D105 -0.00964 0.00001 0.00007 0.00018 0.00026 -0.00938 D106 3.13039 0.00000 0.00012 0.00015 0.00027 3.13066 D107 -3.13865 -0.00002 -0.00029 -0.00019 -0.00048 -3.13912 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00046 0.00091 D109 3.14090 -0.00001 -0.00011 0.00008 -0.00004 3.14087 D110 -0.00091 0.00000 -0.00014 0.00030 0.00016 -0.00075 D111 -0.00143 0.00000 -0.00020 0.00067 0.00047 -0.00096 D112 3.13994 0.00000 -0.00022 0.00089 0.00066 3.14060 D113 -3.14068 -0.00001 -0.00007 -0.00016 -0.00023 -3.14091 D114 0.00060 0.00000 0.00003 0.00000 0.00004 0.00063 D115 0.00113 -0.00001 -0.00004 -0.00038 -0.00043 0.00071 D116 -3.14077 0.00000 0.00005 -0.00022 -0.00016 -3.14093 D117 -0.00010 0.00001 0.00008 0.00016 0.00024 0.00014 D118 -3.14110 0.00001 0.00009 0.00025 0.00034 -3.14076 D119 -3.14138 0.00000 -0.00002 -0.00001 -0.00003 -3.14141 D120 0.00081 0.00000 -0.00001 0.00008 0.00008 0.00088 D121 3.13888 0.00001 0.00012 0.00010 0.00022 3.13909 D122 -0.00117 0.00001 0.00007 0.00014 0.00021 -0.00097 D123 -0.00330 0.00000 0.00010 0.00002 0.00012 -0.00318 D124 3.13984 0.00001 0.00006 0.00005 0.00011 3.13995 Item Value Threshold Converged? Maximum Force 0.000285 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.020559 0.000006 NO RMS Displacement 0.003605 0.000004 NO Predicted change in Energy=-4.441356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979153 7.976687 6.707311 2 9 0 -1.993148 10.822759 2.784811 3 9 0 2.389193 9.341667 -0.082005 4 8 0 1.103623 8.427861 4.469904 5 7 0 1.120394 11.245402 5.078022 6 7 0 2.161046 10.972809 5.913274 7 7 0 2.666534 12.722891 4.558681 8 7 0 -0.491046 7.369997 6.504780 9 7 0 3.763366 4.170411 12.005367 10 6 0 3.056312 11.883636 5.560176 11 6 0 1.444751 12.287946 4.282876 12 6 0 -0.096564 10.449536 5.110573 13 6 0 -0.042975 9.200199 4.173162 14 6 0 -1.347287 8.339837 4.379838 15 6 0 -1.372510 7.107762 3.451088 16 6 0 -1.472320 7.888893 5.816526 17 6 0 -2.192372 7.264336 8.069331 18 6 0 -0.871081 7.015582 7.790062 19 6 0 2.975137 4.651063 11.296052 20 6 0 0.117749 6.414819 8.702660 21 6 0 -0.124755 6.329143 10.085713 22 6 0 0.804861 5.750207 10.938156 23 6 0 2.011335 5.246522 10.420199 24 6 0 2.268780 5.333228 9.041511 25 6 0 1.329493 5.911546 8.197401 26 6 0 0.079531 9.647674 2.713246 27 6 0 1.193959 9.284934 1.948205 28 6 0 1.298614 9.709210 0.629636 29 6 0 0.330324 10.493194 0.016249 30 6 0 -0.786057 10.862657 0.765927 31 6 0 -0.888226 10.438469 2.083623 32 1 0 4.020237 11.948939 6.046610 33 1 0 0.771752 12.693384 3.540987 34 1 0 0.928491 7.984737 5.324891 35 1 0 -2.205338 8.974034 4.144647 36 1 0 -2.743403 7.056185 8.974412 37 1 0 -1.040048 6.732354 10.505095 38 1 0 0.607622 5.692526 12.002842 39 1 0 3.198467 4.945490 8.639757 40 1 0 1.526911 5.970040 7.133744 41 1 0 1.971191 8.674074 2.387364 42 1 0 0.448004 10.803757 -1.015408 43 1 0 -1.575787 11.472882 0.342676 44 1 0 -0.935647 11.091134 4.839483 45 1 0 -0.225725 10.125329 6.143424 46 1 0 -0.492821 6.483576 3.623291 47 1 0 -2.267373 6.509391 3.641165 48 1 0 -1.383402 7.414302 2.402625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945538 0.000000 3 F 8.762256 5.442166 0.000000 4 O 4.677458 4.262050 4.817427 0.000000 5 N 5.490480 3.889934 5.644460 2.882468 0.000000 6 N 6.002407 5.202607 6.217398 3.110983 1.361951 7 N 7.682243 5.335705 5.748526 4.571417 2.200736 8 N 2.569002 5.293018 7.454461 2.793343 4.432961 9 N 9.381828 12.744012 13.218729 9.054464 10.248361 10 C 7.280591 5.858767 6.224215 4.116317 2.094659 11 C 6.635946 4.026179 5.350206 3.879640 1.350691 12 C 4.119936 3.024152 5.862527 2.436816 1.454458 13 C 4.066945 2.891953 4.903254 1.413948 2.520922 14 C 2.865658 3.020952 5.905335 2.454144 3.875464 15 C 3.733540 3.824961 5.623476 2.985278 5.097210 16 C 1.752642 4.250897 7.198228 2.956241 4.305079 17 C 1.726721 6.374027 9.578638 5.017294 5.980905 18 C 2.557351 6.387970 8.832298 4.113081 5.404859 19 C 8.220091 11.628195 12.320928 8.022659 9.251447 20 C 4.001456 7.675073 9.533951 4.789625 6.121913 21 C 4.719702 8.774204 10.898519 6.119709 7.127199 22 C 6.097214 10.001833 11.698403 7.006952 8.039770 23 C 6.792960 10.267885 11.278709 6.808147 8.082029 24 C 6.322750 9.351218 9.965973 5.642156 7.209843 25 C 5.004959 8.028455 9.024259 4.503009 6.182578 26 C 5.300972 2.383683 3.638901 2.371193 3.037811 27 C 6.463395 3.636271 2.356597 2.664902 3.693860 28 C 7.631452 4.089067 1.353101 4.053090 4.709542 29 C 7.877548 3.629335 2.361060 4.969772 5.177989 30 C 6.959781 2.352563 3.621410 4.818566 4.730245 31 C 5.640110 1.363890 4.078528 3.701938 3.694877 32 H 8.075072 6.933139 6.856973 4.836386 3.137231 33 H 6.807506 3.422822 5.193860 4.378094 2.140252 34 H 4.144977 4.800245 5.762763 0.978792 3.275623 35 H 2.856701 2.304770 6.253755 3.369469 4.134101 36 H 2.458180 7.284306 10.657657 6.080435 6.903645 37 H 4.442032 8.788776 11.430436 6.625224 7.381614 38 H 6.791538 10.865330 12.748872 8.029522 8.891035 39 H 7.147411 9.786498 9.800531 5.822624 7.529491 40 H 4.951070 7.406275 8.011144 3.649123 5.676327 41 H 6.607133 4.526676 2.591947 2.269420 3.817751 42 H 8.909441 4.516775 2.603298 6.013599 6.146304 43 H 7.396040 2.561421 4.521448 5.786658 5.453865 44 H 4.167071 2.326373 6.191626 3.374646 2.075573 45 H 3.537795 3.858818 6.797638 2.729329 2.049800 46 H 4.233487 4.667177 5.495808 2.654361 5.233898 47 H 3.472872 4.406096 6.600559 3.966226 5.997609 48 H 4.625260 3.483596 4.911272 3.389136 5.301328 6 7 8 9 10 6 N 0.000000 7 N 2.270072 0.000000 8 N 4.512618 6.512380 0.000000 9 N 9.271118 11.393028 7.654661 0.000000 10 C 1.325060 1.363550 5.817986 10.076420 0.000000 11 C 2.213790 1.325895 5.733271 11.441470 2.095732 12 C 2.452539 3.620420 3.403379 10.092801 3.492765 13 C 3.320819 4.460876 2.997807 10.056363 4.327842 14 C 4.646759 5.945915 2.487793 10.082241 5.774374 15 C 5.786792 7.005021 3.189166 10.401007 6.846290 16 C 4.766681 6.486896 1.306080 8.918591 6.044187 17 C 6.111759 8.107370 2.313761 7.780460 7.428490 18 C 5.326891 7.451839 1.386357 6.880545 6.640387 19 C 8.342752 10.518641 6.508711 1.164242 9.231304 20 C 5.721102 7.966218 2.472584 5.407011 6.958327 21 C 6.648140 8.900528 3.747083 4.843829 7.839137 22 C 7.373211 9.632334 4.894683 3.519581 8.462307 23 C 7.288700 9.522751 5.108969 2.596225 8.292351 24 C 6.449988 8.652230 4.266154 3.517155 7.459741 25 C 5.614722 7.837243 2.882084 4.843128 6.752978 26 C 4.040899 4.422123 4.459720 11.398007 4.686765 27 C 4.416554 4.560988 5.221935 11.571806 4.823686 28 C 5.500663 5.137205 6.572071 12.890328 5.668144 29 C 6.193260 5.573429 7.247761 13.982214 6.332414 30 C 5.932347 5.455808 6.724592 13.849492 6.228244 31 C 4.924409 4.897021 5.396286 12.624059 5.452917 32 H 2.104091 2.155330 6.444246 9.801952 1.081681 33 H 3.243187 2.150992 6.222313 12.378875 3.154683 34 H 3.285416 5.104701 1.945540 8.198436 4.447965 35 H 5.117466 6.161209 3.328958 10.976846 6.176930 36 H 6.983132 8.993200 3.357182 7.736435 8.282390 37 H 7.022341 9.218737 4.087849 5.646871 8.232137 38 H 8.208371 10.444170 5.852321 3.503650 9.264657 39 H 6.696157 8.799210 4.903964 3.499599 7.592225 40 H 5.188388 7.316467 2.535277 5.654477 6.307598 41 H 4.213344 4.646616 4.971553 10.770369 4.641714 42 H 7.139309 6.298843 8.320201 14.984441 7.155957 43 H 6.726482 6.110197 7.482102 14.759776 6.989089 44 H 3.279716 3.964491 4.100944 11.014855 4.133182 45 H 2.543201 4.198083 2.791564 9.259388 3.768765 46 H 5.695633 7.055886 3.014751 9.681170 6.746000 47 H 6.685467 7.987043 3.477969 10.573576 7.804276 48 H 6.127866 7.016529 4.198326 11.367705 7.046711 11 12 13 14 15 11 C 0.000000 12 C 2.537812 0.000000 13 C 3.429220 1.562835 0.000000 14 C 4.836574 2.559123 1.576125 0.000000 15 C 5.955094 3.943270 2.582121 1.543120 0.000000 16 C 5.496641 2.991315 2.542282 1.510978 2.493075 17 C 7.266538 4.826194 4.852587 3.934873 4.693064 18 C 6.742496 4.423977 4.305842 3.689180 4.368824 19 C 10.480874 9.017637 8.974364 8.951224 9.299509 20 C 7.469207 5.406288 5.319823 4.953666 5.502730 21 C 8.464255 6.459911 6.573273 6.172073 6.795689 22 C 9.351163 7.540356 7.641100 7.372208 7.914549 23 C 9.357853 7.727012 7.673150 7.571981 7.967630 24 C 8.467097 6.871952 6.633136 6.621694 6.903679 25 C 7.482999 5.670581 5.375259 5.256951 5.590996 26 C 3.361340 2.534003 1.531861 2.554169 3.017281 27 C 3.812043 3.608646 2.547081 3.641975 3.685851 28 C 4.474081 4.751147 3.823026 4.789571 4.675791 29 C 4.761007 5.112365 4.369338 5.147061 5.114579 30 C 4.401919 4.418374 3.863314 4.442967 4.653306 31 C 3.701359 3.128782 2.571757 3.144455 3.632919 32 H 3.139875 4.480226 5.251197 6.679376 7.697756 33 H 1.080604 2.872704 3.642219 4.913998 5.983738 34 H 4.457570 2.678040 1.935865 2.489656 3.094322 35 H 4.931965 2.749009 2.174345 1.092599 2.158147 36 H 8.180616 5.783583 5.911100 4.970615 5.691143 37 H 8.703726 6.618796 6.868608 6.340123 7.071808 38 H 10.188142 8.404069 8.604123 8.303018 8.891361 39 H 8.716054 7.321672 6.968498 7.094531 7.245104 40 H 6.931821 5.176366 4.654408 4.632596 4.823174 41 H 4.114630 3.852758 2.742763 3.885095 3.842548 42 H 5.591792 6.160331 5.452864 6.196988 6.076532 43 H 5.031218 5.095899 4.710332 5.115356 5.362632 44 H 2.721850 1.090505 2.194648 2.819638 4.240960 45 H 3.305911 1.090217 2.184307 2.748840 4.203510 46 H 6.154669 4.254158 2.807982 2.179031 1.092298 47 H 6.898069 4.732474 3.531489 2.177780 1.093140 48 H 5.940220 4.266332 2.849733 2.183413 1.092411 16 17 18 19 20 16 C 0.000000 17 C 2.446155 0.000000 18 C 2.240313 1.373200 0.000000 19 C 7.764575 6.629032 5.716320 0.000000 20 C 3.609845 2.541543 1.473613 4.242781 0.000000 21 C 4.740750 3.035691 2.509625 3.726957 1.406765 22 C 5.999219 4.416576 3.784237 2.458924 2.431312 23 C 6.349156 5.222002 4.284334 1.431993 2.810788 24 C 5.561275 4.957437 3.775601 2.459115 2.431377 25 C 4.174760 3.774914 2.495465 3.728082 1.406021 26 C 3.889974 6.287248 5.797036 10.344816 6.806312 27 C 4.901212 7.281362 6.598609 10.584309 7.417442 28 C 6.155928 8.573998 7.952037 11.923423 8.798929 29 C 6.608716 9.035577 8.600542 12.975341 9.598545 30 C 5.901083 8.262285 8.009100 12.791170 9.142858 31 C 4.558077 6.899610 6.654314 11.545063 7.811107 32 H 6.834113 8.039491 7.162585 9.050297 7.273960 33 H 5.770361 7.665930 7.279489 11.387487 8.154199 34 H 2.452505 4.217903 3.202309 7.138410 3.811989 35 H 2.123682 4.280932 4.347968 9.831988 5.720297 36 H 3.504468 1.079877 2.215835 6.623921 2.944722 37 H 4.848414 2.746598 2.734990 4.591198 2.165663 38 H 6.886268 5.077702 4.656668 2.681291 3.413632 39 H 6.200847 5.896064 4.644188 2.681878 3.413753 40 H 3.796373 4.047664 2.697086 4.600203 2.155241 41 H 4.922746 7.183826 6.325997 9.826355 6.958623 42 H 7.671988 10.101068 9.676081 13.993359 10.668303 43 H 6.543601 8.820047 8.707910 13.683003 9.916723 44 H 3.390720 5.162912 5.031919 9.922501 6.156435 45 H 2.581183 3.970150 3.577488 8.170843 4.520569 46 H 2.782914 4.823414 4.217593 8.617197 5.116396 47 H 2.695798 4.492685 4.406723 9.462272 5.596113 48 H 3.447878 5.726123 5.426410 10.282286 6.553080 21 22 23 24 25 21 C 0.000000 22 C 1.387808 0.000000 23 C 2.418022 1.406257 0.000000 24 C 2.794855 2.431912 1.405196 0.000000 25 C 2.419700 2.795176 2.418263 1.388968 0.000000 26 C 8.087500 9.130471 9.082903 7.965814 6.752556 27 C 8.757554 9.667725 9.420805 8.190617 7.102856 28 C 10.142398 11.053645 10.783259 9.531530 8.467247 29 C 10.905986 11.916760 11.772661 10.575359 9.429798 30 C 10.385013 11.495321 11.513963 10.411144 9.176921 31 C 9.027895 10.161156 10.240228 9.189253 7.923988 32 H 8.067058 8.525852 8.251447 7.470252 6.950980 33 H 9.172825 10.145290 10.213514 9.309605 8.245398 34 H 5.149344 6.042942 5.884941 4.758165 3.565142 35 H 6.827924 8.099761 8.429545 7.566536 6.188593 36 H 2.936136 4.260522 5.288923 5.300477 4.301445 37 H 1.084537 2.134442 3.394973 3.879172 3.407917 38 H 2.148730 1.084337 2.161964 3.414384 3.879490 39 H 3.879316 3.414610 2.160990 1.084465 2.149885 40 H 3.401629 3.878561 3.399843 2.143705 1.083403 41 H 8.316025 9.111826 8.733623 7.451676 6.465282 42 H 11.982701 12.982812 12.810151 11.592391 10.468362 43 H 11.112620 12.275206 12.377054 11.320149 10.053150 44 H 7.131412 8.291482 8.601662 7.815297 6.575303 45 H 5.473835 6.572157 6.862798 6.130717 4.938977 46 H 6.474737 7.465189 7.348405 6.189252 4.956867 47 H 6.793784 7.953682 8.115262 7.150089 5.835593 48 H 7.860764 8.967330 8.972458 7.857742 6.572481 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414825 1.389095 0.000000 29 C 2.837533 2.436845 1.388690 0.000000 30 C 2.453055 2.794183 2.386393 1.394571 0.000000 31 C 1.399405 2.384214 2.725466 2.400395 1.388056 32 H 5.651221 5.646388 6.462757 7.218026 7.222610 33 H 3.231203 3.785862 4.202243 4.178453 3.671416 34 H 3.210418 3.628084 5.015598 5.901851 5.657407 35 H 2.779087 4.059093 5.017316 5.077509 4.122742 36 H 7.340775 8.356897 9.644258 10.075193 9.257411 37 H 8.394370 9.204717 10.576185 11.226652 10.581839 38 H 10.110325 10.693218 12.081433 12.915174 12.447524 39 H 8.183020 8.223484 9.511283 10.647448 10.624806 40 H 5.929646 6.163538 7.505793 8.517598 8.356831 41 H 2.152318 1.081711 2.147900 3.409373 3.875742 42 H 3.921117 3.412664 2.151218 1.083796 2.167840 43 H 3.419220 3.877671 3.384533 2.167856 1.084061 44 H 2.763160 4.019587 4.962303 5.022330 4.082700 45 H 3.476703 4.507953 5.735732 6.163343 5.456657 46 H 3.341749 3.674064 4.751413 5.455764 5.237067 47 H 4.027134 4.748744 5.659011 5.979861 5.423303 48 H 2.687864 3.216917 3.950101 4.255729 3.863516 31 32 33 34 35 31 C 0.000000 32 H 6.486894 0.000000 33 H 3.156593 4.169532 0.000000 34 H 4.452761 5.078845 5.037681 0.000000 35 H 2.850820 7.157186 4.802191 3.491786 0.000000 36 H 7.897120 8.846349 8.582332 5.259659 5.224394 37 H 9.202148 8.526273 9.344265 5.681383 6.843853 38 H 11.097407 9.287914 10.983712 7.067688 8.968404 39 H 9.479281 7.513189 9.587296 5.037673 8.101622 40 H 7.162644 6.568544 7.660386 2.772915 5.646978 41 H 3.373665 5.321035 4.350213 3.192409 4.541080 42 H 3.394546 7.996524 4.943303 6.955368 6.083936 43 H 2.138609 8.004810 4.150875 6.577312 4.592990 44 H 2.832487 5.172405 2.677407 3.655179 2.564571 45 H 4.125403 4.622026 3.789795 2.565998 3.039648 46 H 4.262406 7.490685 6.337794 2.677509 3.067068 47 H 4.445856 8.654992 6.891160 3.901938 2.516308 48 H 3.080998 7.939829 5.814574 3.769601 2.478504 36 37 38 39 40 36 H 0.000000 37 H 2.312850 0.000000 38 H 4.718085 2.457500 0.000000 39 H 6.314495 4.963605 4.310554 0.000000 40 H 4.775285 4.305393 4.962884 2.472221 0.000000 41 H 8.260397 8.873296 10.159053 7.382476 5.480630 42 H 11.136691 12.309046 13.986600 11.623534 9.536118 43 H 9.766136 11.226503 13.196184 11.586280 9.275053 44 H 6.053630 7.149057 9.101668 8.324777 6.128085 45 H 4.875739 5.585657 7.394389 6.692346 4.617239 46 H 5.833309 6.908007 8.488439 6.415313 4.082440 47 H 5.382296 6.976358 8.879780 7.570146 5.185133 48 H 6.720583 8.138364 9.954540 8.123446 5.739278 41 42 43 44 45 41 H 0.000000 42 H 4.293542 0.000000 43 H 4.959347 2.527420 0.000000 44 H 4.506082 6.023025 4.558156 0.000000 45 H 4.587000 7.222400 6.106329 1.771167 0.000000 46 H 3.520959 6.408326 6.068643 4.785897 4.436753 47 H 4.921716 6.891917 5.999547 4.919535 4.848158 48 H 3.583372 5.150282 4.555488 4.433719 4.762717 46 47 48 46 H 0.000000 47 H 1.774830 0.000000 48 H 1.774658 1.770381 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): 0.2268492 0.0712689 0.0648200 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 3103.2387431524 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.005418 0.000789 0.000071 Rot= 1.000000 0.000002 -0.000068 0.000122 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.67D-14 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3677 737. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3690 3538. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44422864 A.U. after 8 cycles NFock= 8 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 -0.000018731 -0.000171718 -0.000014578 2 9 0.000076813 0.000016801 -0.000006465 3 9 0.000065526 -0.000025458 -0.000023173 4 8 0.000075008 -0.000133774 0.000313880 5 7 0.000223774 0.000084456 0.000000663 6 7 0.000011066 -0.000083571 0.000010809 7 7 0.000069287 0.000095125 -0.000084305 8 7 0.000125117 -0.000062046 -0.000036993 9 7 -0.000063269 -0.000226277 0.000196945 10 6 -0.000053260 -0.000027479 0.000063216 11 6 -0.000070406 0.000050071 -0.000053974 12 6 -0.000122917 0.000045988 0.000027086 13 6 0.000004859 -0.000011210 -0.000026738 14 6 -0.000186621 -0.000038884 -0.000030813 15 6 0.000019538 -0.000039215 -0.000043421 16 6 -0.000048185 0.000234630 0.000035945 17 6 0.000016107 0.000135641 0.000080561 18 6 -0.000072389 -0.000055469 -0.000054848 19 6 0.000178348 0.000406119 -0.000385711 20 6 -0.000056243 -0.000007101 0.000003735 21 6 -0.000085799 0.000055883 0.000118008 22 6 -0.000086685 -0.000005374 0.000116694 23 6 -0.000172310 -0.000122345 0.000119588 24 6 0.000154777 -0.000078366 -0.000107164 25 6 0.000137663 -0.000012780 -0.000032822 26 6 -0.000042620 0.000070538 -0.000004410 27 6 0.000005213 0.000033142 -0.000002378 28 6 -0.000030966 0.000009524 0.000029143 29 6 -0.000075798 0.000038047 0.000015094 30 6 -0.000026818 0.000039071 -0.000056799 31 6 -0.000013989 -0.000049049 -0.000028238 32 1 -0.000041243 -0.000017788 -0.000017010 33 1 0.000025029 -0.000036111 0.000072164 34 1 0.000015224 0.000028561 -0.000180054 35 1 0.000050604 -0.000112856 0.000065122 36 1 0.000014319 0.000035631 -0.000037645 37 1 0.000068254 -0.000043148 -0.000011641 38 1 -0.000034109 0.000013765 -0.000053000 39 1 -0.000041472 0.000006753 -0.000020801 40 1 0.000009374 -0.000029740 0.000058405 41 1 -0.000021330 -0.000012668 -0.000027480 42 1 -0.000014960 -0.000004739 0.000026339 43 1 0.000050126 -0.000024967 0.000007465 44 1 0.000027606 -0.000079776 0.000027650 45 1 -0.000041030 0.000027633 -0.000085800 46 1 -0.000057906 0.000019870 -0.000011154 47 1 0.000072603 0.000078350 -0.000017099 48 1 -0.000017180 -0.000013690 0.000066004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406119 RMS 0.000091462 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 0.000355055 RMS 0.000054667 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= -3.68D-07 DEPred=-4.44D-06 R= 8.29D-02 Trust test= 8.29D-02 RLast= 2.28D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00393 0.00676 0.00887 Eigenvalues --- 0.00939 0.01087 0.01144 0.01503 0.01509 Eigenvalues --- 0.01646 0.01724 0.01738 0.01885 0.02004 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02128 0.02129 0.02147 0.02153 0.02161 Eigenvalues --- 0.02164 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02300 0.02385 0.02440 Eigenvalues --- 0.02505 0.02928 0.04298 0.04443 0.04594 Eigenvalues --- 0.05035 0.05399 0.05522 0.05570 0.05879 Eigenvalues --- 0.06358 0.07034 0.07885 0.09645 0.12722 Eigenvalues --- 0.15647 0.15968 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16076 0.16503 0.17843 Eigenvalues --- 0.18389 0.19072 0.20527 0.21960 0.22047 Eigenvalues --- 0.22347 0.22723 0.22919 0.23348 0.23676 Eigenvalues --- 0.23825 0.24261 0.24567 0.24807 0.24995 Eigenvalues --- 0.24999 0.25005 0.25047 0.25133 0.25562 Eigenvalues --- 0.26576 0.26663 0.28239 0.28679 0.29014 Eigenvalues --- 0.29685 0.31771 0.32163 0.34251 0.34350 Eigenvalues --- 0.34502 0.34639 0.34788 0.34983 0.35078 Eigenvalues --- 0.35354 0.35375 0.35392 0.35451 0.35464 Eigenvalues --- 0.35612 0.35656 0.35791 0.35927 0.36165 Eigenvalues --- 0.36436 0.38101 0.40684 0.41142 0.41863 Eigenvalues --- 0.42318 0.42467 0.43405 0.44767 0.45400 Eigenvalues --- 0.45833 0.46081 0.46249 0.46399 0.46534 Eigenvalues --- 0.47241 0.47524 0.47940 0.49147 0.50623 Eigenvalues --- 0.51177 0.52678 0.53068 0.53983 0.58305 Eigenvalues --- 0.61497 0.63759 1.25588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95103185D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51123 0.46334 0.03329 -0.00292 -0.00495 Iteration 1 RMS(Cart)= 0.00189258 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31201 -0.00001 -0.00006 -0.00014 -0.00020 3.31181 R2 3.26303 -0.00005 -0.00013 0.00011 -0.00003 3.26300 R3 2.57738 -0.00006 -0.00017 0.00016 -0.00001 2.57737 R4 2.55699 0.00007 0.00039 -0.00038 0.00001 2.55700 R5 2.67198 0.00016 0.00051 -0.00050 0.00001 2.67199 R6 1.84965 -0.00017 0.00003 -0.00012 -0.00009 1.84956 R7 2.57371 -0.00004 -0.00006 -0.00001 -0.00007 2.57365 R8 2.55244 0.00002 -0.00019 0.00024 0.00006 2.55249 R9 2.74853 0.00016 0.00034 -0.00017 0.00016 2.74869 R10 2.50400 -0.00001 0.00000 0.00001 0.00002 2.50402 R11 2.57674 0.00009 0.00005 -0.00001 0.00004 2.57677 R12 2.50558 0.00003 0.00020 -0.00021 -0.00001 2.50557 R13 2.46813 0.00008 0.00000 0.00014 0.00014 2.46827 R14 2.61983 0.00003 0.00002 -0.00001 0.00001 2.61984 R15 2.20010 0.00017 0.00006 -0.00002 0.00004 2.20014 R16 2.04408 -0.00005 -0.00003 -0.00002 -0.00005 2.04403 R17 2.04205 -0.00008 -0.00005 -0.00003 -0.00008 2.04196 R18 2.95333 0.00003 0.00000 0.00000 0.00001 2.95334 R19 2.06075 -0.00007 -0.00004 -0.00006 -0.00010 2.06066 R20 2.06021 -0.00008 -0.00006 -0.00003 -0.00009 2.06012 R21 2.97844 0.00009 -0.00013 0.00034 0.00021 2.97866 R22 2.89480 0.00009 -0.00001 0.00014 0.00013 2.89493 R23 2.91607 -0.00003 0.00000 -0.00004 -0.00003 2.91604 R24 2.85534 -0.00005 -0.00007 0.00002 -0.00005 2.85528 R25 2.06471 -0.00012 -0.00003 -0.00014 -0.00016 2.06455 R26 2.06414 -0.00006 0.00000 -0.00007 -0.00007 2.06407 R27 2.06574 -0.00011 -0.00004 -0.00009 -0.00013 2.06560 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59497 0.00000 0.00002 -0.00002 0.00000 2.59497 R30 2.04067 -0.00005 -0.00003 -0.00002 -0.00005 2.04062 R31 2.78472 0.00002 0.00000 0.00003 0.00003 2.78476 R32 2.70608 -0.00011 -0.00003 -0.00008 -0.00011 2.70597 R33 2.65840 0.00008 0.00002 0.00005 0.00007 2.65847 R34 2.65699 0.00015 -0.00002 0.00017 0.00015 2.65714 R35 2.62258 -0.00005 0.00008 -0.00016 -0.00008 2.62250 R36 2.04948 -0.00008 -0.00006 -0.00003 -0.00009 2.04939 R37 2.65744 0.00011 -0.00003 0.00015 0.00012 2.65756 R38 2.04910 -0.00005 -0.00006 0.00002 -0.00004 2.04906 R39 2.65544 0.00006 0.00001 0.00004 0.00006 2.65549 R40 2.62477 -0.00007 0.00007 -0.00015 -0.00009 2.62468 R41 2.04934 -0.00003 -0.00007 0.00005 -0.00002 2.04932 R42 2.04733 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64482 0.00000 0.00004 -0.00007 -0.00003 2.64479 R44 2.64449 -0.00001 -0.00003 0.00007 0.00004 2.64453 R45 2.62501 0.00000 -0.00009 0.00011 0.00002 2.62503 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62424 0.00004 -0.00006 0.00008 0.00002 2.62427 R48 2.63536 -0.00008 0.00002 -0.00009 -0.00007 2.63529 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04804 R50 2.62304 0.00001 0.00005 -0.00007 -0.00002 2.62302 R51 2.04858 -0.00005 -0.00003 -0.00003 -0.00006 2.04852 A1 1.55929 0.00000 -0.00011 0.00018 0.00008 1.55937 A2 1.86034 0.00002 0.00044 -0.00064 -0.00020 1.86014 A3 1.90925 0.00006 0.00023 -0.00017 0.00006 1.90931 A4 2.11306 -0.00005 -0.00018 0.00039 0.00021 2.11327 A5 2.26070 -0.00001 -0.00006 -0.00018 -0.00024 2.26045 A6 1.78774 -0.00005 -0.00032 0.00024 -0.00007 1.78767 A7 1.78676 -0.00008 -0.00033 0.00026 -0.00007 1.78669 A8 1.96509 -0.00007 -0.00004 -0.00007 -0.00011 1.96498 A9 2.01049 0.00007 0.00036 -0.00028 0.00009 2.01058 A10 2.12205 -0.00005 -0.00019 0.00009 -0.00010 2.12195 A11 2.15062 -0.00002 -0.00017 0.00019 0.00002 2.15063 A12 1.93053 0.00000 0.00005 -0.00005 0.00000 1.93053 A13 2.14624 -0.00003 0.00002 -0.00006 -0.00004 2.14620 A14 2.20636 0.00003 -0.00008 0.00012 0.00004 2.20640 A15 1.97720 0.00004 0.00020 -0.00002 0.00018 1.97738 A16 1.89262 0.00002 -0.00013 0.00023 0.00010 1.89272 A17 1.85777 0.00001 -0.00022 0.00039 0.00017 1.85795 A18 1.92581 -0.00002 0.00020 -0.00020 -0.00001 1.92581 A19 1.91197 -0.00003 -0.00017 -0.00008 -0.00025 1.91171 A20 1.89580 -0.00001 0.00011 -0.00031 -0.00020 1.89560 A21 1.91620 0.00001 -0.00035 0.00026 -0.00008 1.91612 A22 1.92344 -0.00006 0.00037 -0.00068 -0.00031 1.92313 A23 1.86996 0.00007 0.00038 -0.00024 0.00014 1.87010 A24 1.90640 0.00002 -0.00038 0.00049 0.00011 1.90651 A25 1.91864 -0.00006 0.00001 0.00008 0.00009 1.91873 A26 1.92902 0.00004 -0.00002 0.00007 0.00006 1.92907 A27 1.95029 -0.00001 0.00036 -0.00051 -0.00014 1.95014 A28 1.93486 -0.00011 0.00001 -0.00039 -0.00038 1.93448 A29 1.88054 0.00007 -0.00015 0.00052 0.00037 1.88091 A30 1.90989 0.00010 -0.00014 0.00033 0.00019 1.91008 A31 1.89764 -0.00004 0.00006 -0.00010 -0.00004 1.89760 A32 1.88906 -0.00002 -0.00016 0.00017 0.00001 1.88908 A33 1.92646 0.00003 0.00020 -0.00013 0.00006 1.92652 A34 1.92386 -0.00003 -0.00011 0.00001 -0.00009 1.92377 A35 1.93239 -0.00001 -0.00007 0.00011 0.00003 1.93243 A36 1.89554 0.00000 -0.00004 0.00004 0.00000 1.89554 A37 1.89620 0.00000 0.00009 -0.00006 0.00003 1.89623 A38 1.88844 0.00000 -0.00006 0.00003 -0.00003 1.88841 A39 1.98014 0.00003 0.00011 -0.00008 0.00003 1.98018 A40 2.14059 0.00002 -0.00025 0.00068 0.00042 2.14101 A41 2.16211 -0.00005 0.00010 -0.00055 -0.00045 2.16166 A42 1.93130 0.00001 0.00019 -0.00027 -0.00008 1.93121 A43 2.10380 -0.00002 -0.00021 0.00018 -0.00002 2.10378 A44 2.24787 0.00001 0.00000 0.00010 0.00010 2.24797 A45 1.98886 0.00003 -0.00014 0.00023 0.00009 1.98896 A46 2.08796 0.00002 0.00014 -0.00014 -0.00001 2.08796 A47 2.20627 -0.00005 0.00001 -0.00009 -0.00008 2.20619 A48 2.11532 -0.00005 -0.00008 0.00001 -0.00007 2.11525 A49 2.09634 0.00002 0.00011 -0.00013 -0.00002 2.09632 A50 2.07152 0.00003 -0.00003 0.00012 0.00009 2.07162 A51 2.11043 -0.00003 0.00001 -0.00008 -0.00006 2.11036 A52 2.09788 0.00004 -0.00001 0.00010 0.00010 2.09798 A53 2.07474 -0.00001 -0.00001 -0.00003 -0.00003 2.07471 A54 2.09193 -0.00004 -0.00004 -0.00003 -0.00008 2.09185 A55 2.09839 -0.00003 -0.00003 -0.00006 -0.00009 2.09830 A56 2.09284 0.00007 0.00007 0.00009 0.00017 2.09300 A57 2.09566 0.00002 0.00001 0.00001 0.00002 2.09568 A58 2.09722 -0.00013 -0.00010 -0.00012 -0.00021 2.09701 A59 2.09031 0.00010 0.00008 0.00011 0.00019 2.09050 A60 2.09215 -0.00008 -0.00009 -0.00006 -0.00014 2.09201 A61 2.09263 0.00007 0.00009 0.00006 0.00016 2.09279 A62 2.09839 0.00001 0.00000 -0.00001 -0.00001 2.09838 A63 2.11000 0.00001 0.00006 -0.00006 0.00000 2.11000 A64 2.08348 0.00002 0.00002 0.00006 0.00008 2.08356 A65 2.08967 -0.00004 -0.00009 0.00000 -0.00008 2.08959 A66 2.10473 0.00005 0.00008 -0.00009 -0.00001 2.10472 A67 2.13952 -0.00001 -0.00006 0.00014 0.00008 2.13960 A68 2.03888 -0.00005 -0.00002 -0.00005 -0.00007 2.03881 A69 2.09405 0.00001 -0.00005 0.00007 0.00002 2.09407 A70 2.09044 0.00001 0.00013 -0.00016 -0.00002 2.09041 A71 2.09870 -0.00002 -0.00009 0.00009 0.00001 2.09870 A72 2.06802 -0.00002 -0.00015 0.00013 -0.00002 2.06800 A73 2.07491 0.00003 0.00000 0.00003 0.00003 2.07494 A74 2.14025 0.00000 0.00015 -0.00016 -0.00001 2.14025 A75 2.06042 0.00001 -0.00012 0.00015 0.00003 2.06045 A76 2.10193 0.00001 0.00020 -0.00019 0.00000 2.10194 A77 2.12083 -0.00001 -0.00008 0.00005 -0.00003 2.12080 A78 2.08091 -0.00002 0.00004 -0.00009 -0.00005 2.08087 A79 2.12048 -0.00001 -0.00010 0.00008 -0.00002 2.12046 A80 2.08179 0.00003 0.00006 0.00001 0.00007 2.08186 A81 2.08077 -0.00004 -0.00008 0.00006 -0.00002 2.08075 A82 2.05056 -0.00001 0.00008 -0.00014 -0.00006 2.05050 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14531 -0.00034 -0.00256 -0.00484 -0.00739 3.13792 A85 3.13652 0.00036 0.00416 0.00220 0.00636 3.14288 D1 -0.00072 0.00008 0.00196 -0.00142 0.00054 -0.00018 D2 3.11378 0.00005 0.00038 0.00020 0.00058 3.11436 D3 0.00799 -0.00009 -0.00203 0.00142 -0.00061 0.00738 D4 -3.11329 -0.00003 -0.00094 0.00076 -0.00018 -3.11348 D5 1.27271 0.00004 0.00128 0.00095 0.00223 1.27494 D6 -0.82793 0.00005 0.00174 0.00060 0.00235 -0.82558 D7 -2.92749 0.00001 0.00133 0.00105 0.00237 -2.92512 D8 0.00027 0.00001 0.00026 -0.00029 -0.00003 0.00024 D9 3.12334 0.00002 -0.00037 0.00139 0.00102 3.12436 D10 -0.00105 0.00000 -0.00021 0.00042 0.00021 -0.00085 D11 -3.13205 0.00001 0.00051 -0.00045 0.00006 -3.13200 D12 -3.12207 -0.00001 0.00049 -0.00146 -0.00097 -3.12304 D13 0.03011 0.00000 0.00121 -0.00233 -0.00112 0.02900 D14 -1.54237 0.00003 -0.00022 0.00235 0.00213 -1.54024 D15 2.59672 0.00001 -0.00052 0.00246 0.00195 2.59867 D16 0.55989 0.00001 -0.00046 0.00250 0.00204 0.56194 D17 1.57656 0.00004 -0.00099 0.00441 0.00342 1.57999 D18 -0.56752 0.00002 -0.00129 0.00452 0.00324 -0.56429 D19 -2.60435 0.00002 -0.00123 0.00456 0.00333 -2.60102 D20 0.00059 -0.00002 -0.00023 0.00008 -0.00015 0.00044 D21 3.13417 0.00000 0.00000 0.00011 0.00011 3.13428 D22 -0.00120 0.00002 0.00011 0.00016 0.00027 -0.00093 D23 -3.13463 0.00000 -0.00013 0.00013 0.00000 -3.13462 D24 0.00130 -0.00001 0.00007 -0.00034 -0.00028 0.00103 D25 3.13186 -0.00002 -0.00069 0.00056 -0.00012 3.13174 D26 -0.00679 -0.00005 -0.00132 0.00100 -0.00032 -0.00710 D27 -3.12090 -0.00002 0.00029 -0.00066 -0.00037 -3.12127 D28 0.01331 -0.00002 -0.00030 0.00013 -0.00017 0.01314 D29 -3.14122 0.00001 0.00047 -0.00043 0.00004 -3.14118 D30 0.94142 0.00002 -0.00178 0.00217 0.00039 0.94181 D31 3.05236 -0.00004 -0.00179 0.00181 0.00002 3.05238 D32 -1.11148 -0.00002 -0.00204 0.00226 0.00021 -1.11127 D33 3.06704 0.00006 -0.00167 0.00230 0.00064 3.06768 D34 -1.10521 0.00000 -0.00167 0.00194 0.00027 -1.10494 D35 1.01414 0.00002 -0.00193 0.00239 0.00046 1.01460 D36 -1.12981 0.00001 -0.00152 0.00174 0.00023 -1.12958 D37 0.98113 -0.00005 -0.00152 0.00138 -0.00014 0.98099 D38 3.10048 -0.00003 -0.00178 0.00183 0.00005 3.10053 D39 -1.06216 -0.00004 -0.00127 0.00162 0.00036 -1.06181 D40 1.07338 0.00000 -0.00119 0.00141 0.00023 1.07360 D41 3.13750 -0.00004 -0.00146 0.00172 0.00025 3.13775 D42 3.11450 -0.00002 -0.00082 0.00141 0.00058 3.11508 D43 -1.03315 0.00002 -0.00074 0.00120 0.00046 -1.03269 D44 1.03097 -0.00002 -0.00102 0.00150 0.00048 1.03145 D45 1.00145 0.00002 -0.00058 0.00095 0.00037 1.00182 D46 3.13699 0.00006 -0.00050 0.00074 0.00024 3.13723 D47 -1.08207 0.00002 -0.00078 0.00105 0.00027 -1.08181 D48 -0.00934 0.00001 0.00122 0.00000 0.00122 -0.00812 D49 -3.13865 0.00001 0.00154 -0.00065 0.00090 -3.13775 D50 2.07208 0.00002 0.00103 0.00022 0.00125 2.07333 D51 -1.05723 0.00002 0.00136 -0.00043 0.00093 -1.05630 D52 -2.10535 0.00003 0.00055 0.00093 0.00148 -2.10387 D53 1.04853 0.00003 0.00088 0.00028 0.00116 1.04969 D54 1.01034 -0.00004 -0.00054 0.00101 0.00047 1.01081 D55 3.10430 -0.00003 -0.00054 0.00098 0.00044 3.10475 D56 -1.08996 -0.00006 -0.00073 0.00110 0.00037 -1.08959 D57 -1.13943 0.00004 -0.00070 0.00161 0.00091 -1.13852 D58 0.95453 0.00004 -0.00070 0.00159 0.00089 0.95542 D59 3.04345 0.00002 -0.00089 0.00170 0.00081 3.04427 D60 3.08374 0.00002 -0.00047 0.00128 0.00081 3.08455 D61 -1.10548 0.00003 -0.00046 0.00125 0.00079 -1.10469 D62 0.98344 0.00001 -0.00065 0.00137 0.00071 0.98415 D63 2.36039 0.00004 0.00245 -0.00310 -0.00065 2.35973 D64 -0.81114 0.00001 0.00070 -0.00131 -0.00060 -0.81175 D65 -1.76392 0.00002 0.00281 -0.00378 -0.00096 -1.76488 D66 1.34774 -0.00001 0.00107 -0.00198 -0.00091 1.34683 D67 0.30144 0.00002 0.00272 -0.00362 -0.00090 0.30055 D68 -2.87009 -0.00001 0.00098 -0.00182 -0.00084 -2.87093 D69 -0.01357 0.00008 0.00177 -0.00119 0.00057 -0.01299 D70 -3.14119 0.00005 0.00094 -0.00059 0.00034 -3.14085 D71 3.10559 0.00002 0.00056 -0.00046 0.00010 3.10569 D72 -0.02203 -0.00001 -0.00027 0.00014 -0.00013 -0.02216 D73 2.87979 -0.00001 -0.00101 0.00138 0.00037 2.88016 D74 -0.26365 0.00000 -0.00089 0.00128 0.00038 -0.26327 D75 -0.27649 0.00002 -0.00014 0.00075 0.00061 -0.27588 D76 2.86325 0.00002 -0.00002 0.00064 0.00062 2.86388 D77 3.13034 0.00000 0.00013 -0.00009 0.00003 3.13038 D78 -0.02910 0.00001 0.00019 -0.00003 0.00015 -0.02894 D79 -0.00942 0.00000 0.00001 0.00001 0.00002 -0.00940 D80 3.11432 0.00001 0.00007 0.00007 0.00014 3.11446 D81 -3.13339 0.00000 -0.00014 0.00008 -0.00005 -3.13344 D82 -0.00028 -0.00001 -0.00024 0.00009 -0.00015 -0.00043 D83 0.00640 0.00000 -0.00002 -0.00002 -0.00004 0.00636 D84 3.13951 -0.00001 -0.00012 -0.00002 -0.00014 3.13936 D85 0.00598 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13862 0.00000 -0.00002 0.00005 0.00003 3.13865 D87 -3.11799 0.00000 0.00003 -0.00005 -0.00002 -3.11801 D88 0.01464 -0.00001 -0.00008 -0.00001 -0.00008 0.01456 D89 3.13903 -0.00002 -0.00036 0.00012 -0.00024 3.13879 D90 0.00060 -0.00001 -0.00019 -0.00003 -0.00021 0.00038 D91 0.00637 -0.00001 -0.00025 0.00008 -0.00017 0.00620 D92 -3.13207 -0.00001 -0.00007 -0.00007 -0.00014 -3.13221 D93 3.14118 0.00002 0.00035 -0.00012 0.00022 3.14141 D94 0.00317 0.00001 0.00028 -0.00008 0.00020 0.00337 D95 -0.00357 0.00001 0.00018 0.00002 0.00020 -0.00337 D96 -3.14158 0.00001 0.00010 0.00007 0.00017 -3.14141 D97 0.00001 -0.00001 -0.00007 0.00000 -0.00007 -0.00006 D98 -3.13307 0.00000 0.00003 0.00000 0.00003 -3.13304 D99 3.13801 0.00000 0.00000 -0.00005 -0.00005 3.13796 D100 0.00493 0.00000 0.00010 -0.00005 0.00005 0.00499 D101 -3.13005 0.00000 0.00021 -0.00041 -0.00020 -3.13025 D102 0.01178 0.00001 0.00047 -0.00049 -0.00002 0.01176 D103 -0.00006 0.00000 -0.00010 0.00021 0.00011 0.00005 D104 -3.14141 0.00001 0.00015 0.00013 0.00029 -3.14113 D105 -0.00938 0.00003 -0.00010 0.00083 0.00072 -0.00866 D106 3.13066 0.00000 -0.00011 0.00026 0.00015 3.13080 D107 -3.13912 0.00003 0.00022 0.00019 0.00041 -3.13871 D108 0.00091 0.00000 0.00020 -0.00037 -0.00017 0.00075 D109 3.14087 0.00000 0.00000 -0.00003 -0.00002 3.14084 D110 -0.00075 0.00000 -0.00010 0.00010 0.00000 -0.00075 D111 -0.00096 -0.00001 -0.00025 0.00005 -0.00020 -0.00117 D112 3.14060 -0.00001 -0.00036 0.00018 -0.00018 3.14043 D113 -3.14091 0.00000 0.00010 -0.00014 -0.00003 -3.14095 D114 0.00063 0.00000 -0.00002 0.00002 0.00000 0.00064 D115 0.00071 0.00000 0.00021 -0.00027 -0.00006 0.00065 D116 -3.14093 0.00000 0.00009 -0.00011 -0.00002 -3.14096 D117 0.00014 0.00000 -0.00011 0.00012 0.00001 0.00014 D118 -3.14076 -0.00001 -0.00016 0.00007 -0.00009 -3.14085 D119 -3.14141 0.00000 0.00001 -0.00004 -0.00003 -3.14144 D120 0.00088 -0.00001 -0.00004 -0.00009 -0.00013 0.00075 D121 3.13909 -0.00003 -0.00011 -0.00035 -0.00046 3.13864 D122 -0.00097 0.00000 -0.00010 0.00021 0.00011 -0.00086 D123 -0.00318 -0.00002 -0.00006 -0.00030 -0.00036 -0.00354 D124 3.13995 0.00001 -0.00005 0.00025 0.00021 3.14015 Item Value Threshold Converged? Maximum Force 0.000355 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.010897 0.000006 NO RMS Displacement 0.001893 0.000004 NO Predicted change in Energy=-3.279272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979003 7.977159 6.707643 2 9 0 -1.991425 10.825371 2.785072 3 9 0 2.388461 9.338670 -0.082476 4 8 0 1.103028 8.427200 4.470163 5 7 0 1.119974 11.245042 5.078536 6 7 0 2.161603 10.971061 5.912057 7 7 0 2.664381 12.725210 4.561578 8 7 0 -0.491174 7.369736 6.504038 9 7 0 3.757600 4.168046 12.009582 10 6 0 3.055716 11.883651 5.560555 11 6 0 1.442637 12.290075 4.285920 12 6 0 -0.096959 10.448964 5.110687 13 6 0 -0.043309 9.199795 4.173050 14 6 0 -1.347689 8.339243 4.379357 15 6 0 -1.372118 7.107005 3.450833 16 6 0 -1.472739 7.888770 5.816163 17 6 0 -2.191605 7.265757 8.069782 18 6 0 -0.870654 7.016110 7.789705 19 6 0 2.976707 4.652246 11.294553 20 6 0 0.118441 6.415369 8.702057 21 6 0 -0.123620 6.330113 10.085253 22 6 0 0.806211 5.751259 10.937448 23 6 0 2.012478 5.247372 10.419038 24 6 0 2.269482 5.333506 9.040200 25 6 0 1.329951 5.911734 8.196376 26 6 0 0.079614 9.647418 2.713141 27 6 0 1.193450 9.283344 1.947902 28 6 0 1.298419 9.707530 0.629319 29 6 0 0.330985 10.492733 0.016112 30 6 0 -0.784837 10.863493 0.765918 31 6 0 -0.887309 10.439324 2.083585 32 1 0 4.020042 11.948355 6.046213 33 1 0 0.768543 12.696918 3.545861 34 1 0 0.926447 7.982460 5.323959 35 1 0 -2.205907 8.972935 4.143814 36 1 0 -2.742187 7.058422 8.975293 37 1 0 -1.038685 6.733448 10.504894 38 1 0 0.609285 5.693891 12.002187 39 1 0 3.198899 4.945478 8.638129 40 1 0 1.526944 5.969786 7.132651 41 1 0 1.969910 8.671380 2.386873 42 1 0 0.448879 10.803198 -1.015530 43 1 0 -1.573798 11.474754 0.342810 44 1 0 -0.936131 11.090453 4.839823 45 1 0 -0.226355 10.124327 6.143324 46 1 0 -0.492664 6.482795 3.623903 47 1 0 -2.267138 6.508800 3.640286 48 1 0 -1.382144 7.413302 2.402321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947139 0.000000 3 F 8.761798 5.442105 0.000000 4 O 4.676733 4.262205 4.817638 0.000000 5 N 5.489505 3.888046 5.646181 2.882818 0.000000 6 N 6.001853 5.200664 6.216960 3.109803 1.361916 7 N 7.680974 5.333093 5.754304 4.573737 2.200757 8 N 2.568991 5.293663 7.453265 2.792196 4.432365 9 N 9.380924 12.746091 13.222245 9.057041 10.250871 10 C 7.279720 5.856354 6.226232 4.116917 2.094578 11 C 6.634522 4.023764 5.356142 3.882149 1.350720 12 C 4.119013 3.023105 5.863361 2.436753 1.454545 13 C 4.066609 2.892081 4.903294 1.413954 2.521144 14 C 2.865869 3.022742 5.904712 2.453976 3.875808 15 C 3.734443 3.827927 5.621970 2.984676 5.097381 16 C 1.752536 4.252078 7.197570 2.955706 4.304744 17 C 1.726706 6.374879 9.577750 5.016056 5.979032 18 C 2.557267 6.388501 8.831044 4.111685 5.403416 19 C 8.219810 11.627599 12.318498 8.020801 9.249394 20 C 4.001379 7.675308 9.532403 4.788090 6.120353 21 C 4.719558 8.774319 10.897003 6.118143 7.125326 22 C 6.097026 10.001730 11.696656 7.005322 8.037845 23 C 6.792722 10.267557 11.276607 6.806432 8.080196 24 C 6.322683 9.351071 9.963870 5.640638 7.208496 25 C 5.004937 8.028547 9.022402 4.501525 6.181359 26 C 5.301033 2.383684 3.638898 2.371378 3.038066 27 C 6.463020 3.636225 2.356596 2.665137 3.695203 28 C 7.631288 4.088999 1.353107 4.053333 4.710767 29 C 7.877863 3.629239 2.361099 4.970014 5.178475 30 C 6.960559 2.352507 3.621419 4.818816 4.729964 31 C 5.640865 1.363887 4.078472 3.702140 3.694334 32 H 8.074313 6.930647 6.858086 4.836470 3.137107 33 H 6.805666 3.420367 5.202575 4.381404 2.140219 34 H 4.143327 4.800215 5.762493 0.978745 3.277519 35 H 2.857003 2.307314 6.253279 3.369477 4.134932 36 H 2.458128 7.285079 10.656747 6.079097 6.901361 37 H 4.441933 8.789038 11.429125 6.623723 7.379679 38 H 6.791268 10.865126 12.747115 8.027835 8.888927 39 H 7.147331 9.786259 9.798260 5.821254 7.528422 40 H 4.951136 7.406555 8.009347 3.647935 5.675680 41 H 6.606265 4.526633 2.591939 2.269626 3.819840 42 H 8.909786 4.516653 2.603346 6.013826 6.146807 43 H 7.397221 2.561398 4.521418 5.786884 5.453098 44 H 4.165895 2.325062 6.192793 3.374572 2.075681 45 H 3.536362 3.858081 6.798170 2.728914 2.049971 46 H 4.233729 4.669891 5.494920 2.653884 5.234077 47 H 3.474408 4.409103 6.598615 3.965724 5.997756 48 H 4.626413 3.487110 4.909045 3.388220 5.301411 6 7 8 9 10 6 N 0.000000 7 N 2.270158 0.000000 8 N 4.511897 6.512433 0.000000 9 N 9.274051 11.397059 7.655973 0.000000 10 C 1.325070 1.363569 5.817733 10.080335 0.000000 11 C 2.213828 1.325892 5.733185 11.444709 2.095686 12 C 2.452730 3.620472 3.402716 10.094667 3.492859 13 C 3.320115 4.462184 2.997199 10.058660 4.328072 14 C 4.646587 5.946984 2.487535 10.083809 5.774776 15 C 5.785822 7.006518 3.188597 10.402099 6.846385 16 C 4.766357 6.486979 1.306154 8.919567 6.044114 17 C 6.110277 8.105167 2.313835 7.778873 7.426678 18 C 5.325578 7.450577 1.386361 6.880375 6.639160 19 C 8.340448 10.516808 6.508455 1.164264 9.229203 20 C 5.719523 7.964890 2.472597 5.406816 6.956920 21 C 6.646518 8.898382 3.747134 4.841637 7.837273 22 C 7.371430 9.630188 4.894671 3.516637 8.460348 23 C 7.286681 9.521180 5.108809 2.596195 8.290560 24 C 6.448173 8.651664 4.266096 3.519946 7.458585 25 C 5.613070 7.836831 2.882061 4.845045 6.752008 26 C 4.039774 4.423860 4.459207 11.400654 4.686757 27 C 4.415907 4.565236 5.220941 11.574910 4.825028 28 C 5.499902 5.141488 6.571168 12.893558 5.669276 29 C 6.192102 5.575836 7.247222 13.985231 6.332429 30 C 5.930922 5.456200 6.724477 13.852174 6.227288 31 C 4.922988 4.896961 5.396267 12.626541 5.451867 32 H 2.104019 2.155333 6.443945 9.806317 1.081654 33 H 3.243159 2.150972 6.222263 12.381869 3.154608 34 H 3.286823 5.108357 1.943622 8.201386 4.450737 35 H 5.118040 6.162288 3.328845 10.978191 6.177709 36 H 6.981354 8.990235 3.357242 7.733590 8.280032 37 H 7.020923 9.216123 4.087968 5.643556 8.230139 38 H 8.206576 10.441529 5.852274 3.498592 9.262439 39 H 6.694408 8.799330 4.903877 3.504746 7.591456 40 H 5.187040 7.317098 2.535314 5.657433 6.307331 41 H 4.213336 4.652436 4.970136 10.773689 4.644343 42 H 7.138142 6.301326 8.319631 14.987542 7.155968 43 H 6.724838 6.109321 7.482244 14.762295 6.987450 44 H 3.280228 3.964030 4.100163 11.016182 4.133214 45 H 2.544168 4.197960 2.790702 9.260786 3.769195 46 H 5.694324 7.057897 3.013610 9.682067 6.746175 47 H 6.684794 7.988267 3.477978 10.574579 7.804437 48 H 6.126503 7.018057 4.197595 11.368734 7.046493 11 12 13 14 15 11 C 0.000000 12 C 2.537772 0.000000 13 C 3.430831 1.562838 0.000000 14 C 4.837739 2.559314 1.576237 0.000000 15 C 5.956880 3.943328 2.582073 1.543102 0.000000 16 C 5.496594 2.990829 2.542023 1.510951 2.493204 17 C 7.264234 4.824583 4.851825 3.934947 4.693768 18 C 6.741107 4.422695 4.305017 3.688999 4.368700 19 C 10.479062 9.016072 8.973099 8.950658 9.298497 20 C 7.467793 5.405019 5.318938 4.953440 5.502316 21 C 8.462066 6.458479 6.572341 6.171888 6.795428 22 C 9.349010 7.538919 7.640103 7.371941 7.914074 23 C 9.356255 7.725598 7.672045 7.571535 7.966781 24 C 8.466445 6.870882 6.632220 6.621317 6.902722 25 C 7.482486 5.669568 5.374416 5.256633 5.590173 26 C 3.363792 2.534142 1.531930 2.554367 3.017517 27 C 3.816916 3.609298 2.547123 3.641523 3.684751 28 C 4.478958 4.751785 3.823096 4.789247 4.674980 29 C 4.764186 5.112704 4.369430 5.147171 5.114784 30 C 4.403088 4.418374 3.863457 4.443600 4.654554 31 C 3.701919 3.128592 2.571893 3.145292 3.634385 32 H 3.139812 4.480299 5.251108 6.679569 7.697406 33 H 1.080560 2.872467 3.644493 4.915535 5.986533 34 H 4.460888 2.678896 1.935697 2.488225 3.091670 35 H 4.933100 2.749757 2.174661 1.092512 2.158037 36 H 8.177601 5.781711 5.910242 4.970689 5.692021 37 H 8.701075 6.617354 6.867743 6.340052 7.071810 38 H 10.185524 8.402516 8.603059 8.302721 8.890922 39 H 8.716036 7.320784 6.967643 7.094099 7.243923 40 H 6.932318 5.175754 4.653804 4.632329 4.822200 41 H 4.120600 3.853688 2.742754 3.884169 3.840368 42 H 5.594974 6.160678 5.452936 6.197059 6.076699 43 H 5.031078 5.095679 4.710475 5.116275 5.364486 44 H 2.721109 1.090452 2.194608 2.819675 4.241137 45 H 3.305442 1.090171 2.184089 2.748726 4.203156 46 H 6.156960 4.254128 2.808127 2.179032 1.092259 47 H 6.899450 4.732509 3.531389 2.177644 1.093070 48 H 5.942242 4.266402 2.849477 2.183398 1.092380 16 17 18 19 20 16 C 0.000000 17 C 2.446163 0.000000 18 C 2.240293 1.373200 0.000000 19 C 7.764368 6.628803 5.716117 0.000000 20 C 3.609869 2.541504 1.473630 4.242560 0.000000 21 C 4.740745 3.035476 2.509620 3.726884 1.406802 22 C 5.999178 4.416346 3.784179 2.458944 2.431264 23 C 6.349030 5.221800 4.284189 1.431935 2.810626 24 C 5.561296 4.957479 3.775625 2.458940 2.431408 25 C 4.174824 3.775017 2.495533 3.727843 1.406100 26 C 3.889908 6.286839 5.796403 10.343380 6.805495 27 C 4.900698 7.280568 6.597540 10.582388 7.416167 28 C 6.155531 8.573391 7.951085 11.921399 8.797715 29 C 6.608678 9.035399 8.599976 12.973602 9.597693 30 C 5.901454 8.262514 8.008951 12.789877 9.142430 31 C 4.558529 6.899803 6.654207 11.543952 7.810757 32 H 6.834018 8.037793 7.161404 9.048029 7.272547 33 H 5.770260 7.663279 7.277963 11.385734 8.152720 34 H 2.450947 4.216096 3.200517 7.137358 3.810538 35 H 2.123605 4.281109 4.347940 9.831627 5.720255 36 H 3.504437 1.079850 2.215862 6.623775 2.944718 37 H 4.848440 2.746333 2.735029 4.591114 2.165718 38 H 6.886161 5.077357 4.656553 2.681502 3.413548 39 H 6.200860 5.896121 4.644200 2.681780 3.413779 40 H 3.796543 4.047884 2.697219 4.599908 2.155334 41 H 4.921823 7.182579 6.324501 9.824145 6.956944 42 H 7.671932 10.100918 9.675503 13.991507 10.667415 43 H 6.544241 8.820626 8.708052 13.681900 9.916555 44 H 3.389980 5.161120 5.030543 9.920904 6.155111 45 H 2.580354 3.967981 3.575850 8.169359 4.519112 46 H 2.782682 4.823409 4.216777 8.615470 5.115237 47 H 2.696261 4.494344 4.407404 9.462162 5.596539 48 H 3.447984 5.726876 5.426167 10.280797 6.552427 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.417986 1.406319 0.000000 24 C 2.795049 2.432125 1.405227 0.000000 25 C 2.419869 2.795269 2.418149 1.388922 0.000000 26 C 8.086646 9.129470 9.081696 7.964736 6.751633 27 C 8.756296 9.666308 9.419130 8.189002 7.101395 28 C 10.141195 11.052234 10.781534 9.529846 8.465780 29 C 10.905121 11.915662 11.771240 10.574004 9.428691 30 C 10.384544 11.494625 11.512971 10.410253 9.176271 31 C 9.027487 10.160554 10.239380 9.188536 7.923480 32 H 8.065260 8.523902 8.249550 7.468912 6.949863 33 H 9.170376 10.142936 10.211937 9.309157 8.245070 34 H 5.148089 6.041852 5.883876 4.757221 3.563917 35 H 6.827966 8.099723 8.429295 7.566316 6.188417 36 H 2.935871 4.260264 5.288775 5.300601 4.301617 37 H 1.084491 2.134347 3.394906 3.879321 3.408064 38 H 2.148619 1.084315 2.162103 3.414600 3.879563 39 H 3.879499 3.414836 2.161104 1.084455 2.149828 40 H 3.401773 3.878620 3.399701 2.143586 1.083369 41 H 8.314412 9.110084 8.731627 7.449691 6.463399 42 H 11.981804 12.981659 12.808645 11.590937 10.467183 43 H 11.112405 12.274738 12.376269 11.319466 10.052734 44 H 7.129905 8.289981 8.600205 7.814189 6.574246 45 H 5.472241 6.570658 6.861398 6.129687 4.937920 46 H 6.473682 7.463925 7.346827 6.187616 4.955356 47 H 6.794424 7.954114 8.115282 7.149917 5.835537 48 H 7.860320 8.966587 8.971202 7.856294 6.571243 26 27 28 29 30 26 C 0.000000 27 C 1.399561 0.000000 28 C 2.414833 1.389106 0.000000 29 C 2.837554 2.436859 1.388703 0.000000 30 C 2.453119 2.794205 2.386392 1.394536 0.000000 31 C 1.399428 2.384169 2.725404 2.400320 1.388044 32 H 5.650721 5.646951 6.463070 7.217347 7.221170 33 H 3.235351 3.792955 4.209920 4.184378 3.674577 34 H 3.210230 3.627857 5.015364 5.901634 5.657259 35 H 2.779453 4.058819 5.017132 5.077748 4.123570 36 H 7.340300 8.356060 9.643628 10.075008 9.257625 37 H 8.393642 9.203613 10.575169 11.225986 10.581558 38 H 10.109267 10.691775 12.079997 12.914036 12.446770 39 H 8.181910 8.221802 9.509469 10.645945 10.623782 40 H 5.928895 6.162183 7.504417 8.516601 8.356314 41 H 2.152282 1.081704 2.147907 3.409385 3.875756 42 H 3.921119 3.412664 2.151217 1.083777 2.167775 43 H 3.419269 3.877662 3.384494 2.167786 1.084029 44 H 2.763488 4.020444 4.963269 5.023051 4.083026 45 H 3.476667 4.508289 5.736106 6.163528 5.456626 46 H 3.342428 3.673559 4.751256 5.456570 5.238698 47 H 4.027128 4.747412 5.657826 5.979682 5.424256 48 H 2.687865 3.215158 3.948726 4.255784 3.865024 31 32 33 34 35 31 C 0.000000 32 H 6.485499 0.000000 33 H 3.158612 4.169454 0.000000 34 H 4.452630 5.081369 5.041099 0.000000 35 H 2.851936 7.157841 4.803431 3.490763 0.000000 36 H 7.897259 8.844133 8.578845 5.257848 5.224571 37 H 9.201895 8.524425 9.341155 5.680129 6.844052 38 H 11.096738 9.285753 10.980764 7.066602 8.968358 39 H 9.478475 7.512163 9.587629 5.036965 8.101308 40 H 7.162294 6.568042 7.661235 2.771790 5.646789 41 H 3.373620 5.322816 4.357922 3.192162 4.540399 42 H 3.394454 7.995799 4.949207 6.955124 6.084126 43 H 2.138616 8.002759 4.152082 6.577172 4.594159 44 H 2.832526 5.172526 2.676001 3.655572 2.565276 45 H 4.125235 4.622597 3.788781 2.566693 3.040127 46 H 4.264088 7.490291 6.341298 2.674521 3.066970 47 H 4.447051 8.654818 6.893263 3.899412 2.515800 48 H 3.082737 7.939035 5.818052 3.766895 2.478677 36 37 38 39 40 36 H 0.000000 37 H 2.312402 0.000000 38 H 4.717668 2.457309 0.000000 39 H 6.314642 4.963745 4.310812 0.000000 40 H 4.775556 4.305538 4.962922 2.472065 0.000000 41 H 8.259102 8.871836 10.157312 7.380444 5.478798 42 H 11.136552 12.308366 13.985410 11.621903 9.535038 43 H 9.766723 11.226499 13.195654 11.585439 9.274762 44 H 6.051547 7.147520 9.100035 8.323840 6.127400 45 H 4.873318 5.584016 7.392789 6.691554 4.616604 46 H 5.833444 6.907170 8.487185 6.413536 4.080847 47 H 5.384241 6.977278 8.880274 7.569674 5.184806 48 H 6.721578 8.138295 9.953873 8.121663 5.737818 41 42 43 44 45 41 H 0.000000 42 H 4.293545 0.000000 43 H 4.959331 2.527311 0.000000 44 H 4.507100 6.023781 4.558227 0.000000 45 H 4.587544 7.222604 6.106163 1.770959 0.000000 46 H 3.519150 6.409112 6.070756 4.785984 4.436121 47 H 4.919387 6.891678 6.001230 4.919554 4.847889 48 H 3.580400 5.150315 4.557819 4.434161 4.762417 46 47 48 46 H 0.000000 47 H 1.774740 0.000000 48 H 1.774621 1.770281 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): 0.2268568 0.0712645 0.0648334 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 3103.2626100829 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000877 -0.000100 0.000403 Rot= 1.000000 0.000009 0.000009 0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3642 147. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3064 2493. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423088 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000032767 -0.000113856 -0.000014140 2 9 0.000049430 -0.000025158 0.000002144 3 9 0.000061706 -0.000023404 -0.000026621 4 8 0.000075587 -0.000101677 0.000190539 5 7 0.000119674 0.000088943 -0.000034703 6 7 0.000005197 -0.000036566 0.000019062 7 7 0.000052239 0.000088442 -0.000045736 8 7 0.000026207 -0.000059544 -0.000003528 9 7 0.000181085 -0.000047146 -0.000028057 10 6 -0.000026290 -0.000054312 0.000041197 11 6 -0.000046610 0.000000123 -0.000039145 12 6 -0.000088071 0.000001296 0.000037389 13 6 0.000013409 0.000009410 -0.000059170 14 6 -0.000134861 -0.000023795 -0.000040392 15 6 0.000014857 -0.000023902 -0.000026827 16 6 -0.000003694 0.000154000 0.000032446 17 6 0.000020600 0.000100063 0.000020938 18 6 -0.000024131 -0.000049088 -0.000016939 19 6 -0.000331336 0.000071131 0.000098909 20 6 -0.000022865 -0.000005654 -0.000018556 21 6 -0.000048091 0.000019140 0.000044087 22 6 -0.000011969 -0.000009243 0.000131963 23 6 0.000114486 -0.000013938 -0.000127213 24 6 0.000072523 -0.000020502 -0.000049346 25 6 0.000055247 -0.000003243 -0.000032227 26 6 -0.000068727 0.000062180 0.000003555 27 6 0.000007360 0.000022922 -0.000017759 28 6 -0.000034360 0.000014974 0.000040209 29 6 -0.000049060 0.000013785 0.000003112 30 6 -0.000013283 0.000024707 -0.000040431 31 6 0.000000558 -0.000015449 0.000020556 32 1 -0.000021116 -0.000010371 -0.000011707 33 1 0.000004194 -0.000024178 0.000046792 34 1 0.000050852 0.000018070 -0.000081002 35 1 0.000020150 -0.000042739 0.000037461 36 1 0.000008391 0.000027080 -0.000024950 37 1 0.000043300 -0.000031932 -0.000004916 38 1 -0.000011578 0.000009764 -0.000035864 39 1 -0.000030384 0.000011010 -0.000009266 40 1 -0.000003085 -0.000019494 0.000033273 41 1 -0.000011627 -0.000009056 -0.000022176 42 1 -0.000009623 -0.000001258 0.000012893 43 1 0.000031598 -0.000014143 0.000004865 44 1 0.000035437 -0.000040032 0.000007639 45 1 -0.000022719 0.000027006 -0.000048742 46 1 -0.000039165 0.000009463 -0.000012235 47 1 0.000035650 0.000047523 -0.000007898 48 1 -0.000014325 -0.000001350 0.000050515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331336 RMS 0.000058037 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 0.000301846 RMS 0.000035690 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= -2.24D-06 DEPred=-3.28D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 3.5676D-01 4.0936D-02 Trust test= 6.83D-01 RLast= 1.36D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00218 0.00234 0.00341 0.00719 0.00871 Eigenvalues --- 0.00894 0.01088 0.01186 0.01477 0.01544 Eigenvalues --- 0.01654 0.01738 0.01843 0.01907 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02144 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02300 0.02380 0.02438 0.02495 Eigenvalues --- 0.02785 0.03307 0.04343 0.04444 0.05035 Eigenvalues --- 0.05357 0.05514 0.05569 0.05867 0.06199 Eigenvalues --- 0.07031 0.07482 0.08135 0.09624 0.12734 Eigenvalues --- 0.15684 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16102 0.16732 0.17523 Eigenvalues --- 0.18306 0.19049 0.20508 0.21916 0.22043 Eigenvalues --- 0.22353 0.22744 0.22986 0.23287 0.23666 Eigenvalues --- 0.23857 0.24222 0.24640 0.24719 0.24996 Eigenvalues --- 0.24999 0.25005 0.25125 0.25218 0.25478 Eigenvalues --- 0.26637 0.27527 0.28233 0.28680 0.29084 Eigenvalues --- 0.29755 0.31931 0.32354 0.34327 0.34424 Eigenvalues --- 0.34495 0.34634 0.34823 0.34898 0.35114 Eigenvalues --- 0.35345 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35557 0.35694 0.35793 0.35894 0.35961 Eigenvalues --- 0.37091 0.38123 0.40691 0.41176 0.41864 Eigenvalues --- 0.42291 0.42486 0.44344 0.44770 0.45150 Eigenvalues --- 0.45862 0.46080 0.46208 0.46403 0.46583 Eigenvalues --- 0.47266 0.47531 0.47651 0.48980 0.50683 Eigenvalues --- 0.51122 0.52459 0.52757 0.54250 0.58435 Eigenvalues --- 0.61876 0.63703 1.25796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.71812524D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57546 0.22587 0.18325 0.01032 0.00510 Iteration 1 RMS(Cart)= 0.00181214 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31181 0.00000 0.00006 -0.00022 -0.00016 3.31165 R2 3.26300 -0.00004 -0.00005 0.00002 -0.00003 3.26298 R3 2.57737 -0.00005 -0.00007 0.00009 0.00001 2.57739 R4 2.55700 0.00007 0.00017 -0.00022 -0.00005 2.55695 R5 2.67199 0.00017 0.00021 -0.00017 0.00005 2.67203 R6 1.84956 -0.00009 0.00004 -0.00016 -0.00011 1.84945 R7 2.57365 -0.00002 0.00001 -0.00007 -0.00006 2.57359 R8 2.55249 -0.00001 -0.00011 0.00020 0.00009 2.55258 R9 2.74869 0.00009 0.00009 0.00002 0.00011 2.74880 R10 2.50402 -0.00002 -0.00001 0.00001 0.00000 2.50402 R11 2.57677 0.00007 0.00001 0.00006 0.00006 2.57684 R12 2.50557 0.00004 0.00010 -0.00015 -0.00005 2.50552 R13 2.46827 0.00005 -0.00005 0.00019 0.00014 2.46841 R14 2.61984 0.00002 0.00001 -0.00001 0.00000 2.61984 R15 2.20014 0.00012 0.00001 0.00004 0.00005 2.20019 R16 2.04403 -0.00003 0.00001 -0.00006 -0.00005 2.04398 R17 2.04196 -0.00004 0.00001 -0.00009 -0.00008 2.04188 R18 2.95334 0.00002 0.00001 0.00001 0.00001 2.95335 R19 2.06066 -0.00005 0.00002 -0.00012 -0.00011 2.06055 R20 2.06012 -0.00005 0.00000 -0.00009 -0.00009 2.06004 R21 2.97866 0.00010 -0.00013 0.00044 0.00032 2.97897 R22 2.89493 0.00003 -0.00006 0.00020 0.00014 2.89507 R23 2.91604 -0.00002 0.00001 -0.00007 -0.00005 2.91599 R24 2.85528 -0.00001 0.00001 -0.00006 -0.00006 2.85523 R25 2.06455 -0.00005 0.00005 -0.00019 -0.00014 2.06441 R26 2.06407 -0.00004 0.00003 -0.00011 -0.00009 2.06398 R27 2.06560 -0.00006 0.00003 -0.00016 -0.00013 2.06547 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04062 -0.00003 0.00001 -0.00006 -0.00006 2.04056 R31 2.78476 0.00002 -0.00001 0.00007 0.00005 2.78481 R32 2.70597 -0.00007 0.00002 -0.00015 -0.00012 2.70584 R33 2.65847 0.00005 -0.00001 0.00010 0.00008 2.65855 R34 2.65714 0.00006 -0.00006 0.00021 0.00015 2.65729 R35 2.62250 -0.00001 0.00006 -0.00014 -0.00008 2.62242 R36 2.04939 -0.00005 0.00001 -0.00010 -0.00009 2.04930 R37 2.65756 0.00003 -0.00006 0.00016 0.00011 2.65766 R38 2.04906 -0.00003 -0.00001 -0.00003 -0.00005 2.04901 R39 2.65549 0.00004 -0.00001 0.00008 0.00007 2.65556 R40 2.62468 -0.00001 0.00006 -0.00014 -0.00008 2.62461 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00009 -0.00007 2.04720 R43 2.64479 0.00002 0.00003 -0.00005 -0.00002 2.64477 R44 2.64453 -0.00005 -0.00003 0.00001 -0.00002 2.64451 R45 2.62503 -0.00001 -0.00005 0.00008 0.00003 2.62506 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00002 2.04411 R47 2.62427 0.00003 -0.00003 0.00009 0.00006 2.62432 R48 2.63529 -0.00004 0.00003 -0.00011 -0.00008 2.63522 R49 2.04804 -0.00001 0.00000 -0.00003 -0.00003 2.04801 R50 2.62302 0.00002 0.00003 -0.00005 -0.00002 2.62301 R51 2.04852 -0.00003 0.00001 -0.00007 -0.00006 2.04845 A1 1.55937 -0.00001 -0.00007 0.00012 0.00005 1.55942 A2 1.86014 0.00008 0.00024 -0.00019 0.00005 1.86019 A3 1.90931 0.00004 0.00007 -0.00003 0.00004 1.90935 A4 2.11327 -0.00004 -0.00016 0.00033 0.00017 2.11343 A5 2.26045 0.00000 0.00008 -0.00026 -0.00018 2.26027 A6 1.78767 -0.00003 -0.00009 0.00004 -0.00005 1.78762 A7 1.78669 -0.00005 -0.00011 0.00006 -0.00005 1.78664 A8 1.96498 -0.00003 0.00003 -0.00014 -0.00011 1.96487 A9 2.01058 0.00004 0.00011 -0.00005 0.00006 2.01064 A10 2.12195 -0.00003 -0.00003 -0.00005 -0.00008 2.12186 A11 2.15063 -0.00001 -0.00007 0.00010 0.00002 2.15066 A12 1.93053 0.00000 0.00002 -0.00002 0.00000 1.93053 A13 2.14620 -0.00003 0.00002 -0.00011 -0.00009 2.14611 A14 2.20640 0.00003 -0.00004 0.00014 0.00010 2.20650 A15 1.97738 0.00001 0.00000 0.00015 0.00015 1.97753 A16 1.89272 0.00000 -0.00009 0.00014 0.00005 1.89277 A17 1.85795 0.00001 -0.00016 0.00043 0.00027 1.85821 A18 1.92581 -0.00001 0.00009 -0.00020 -0.00011 1.92570 A19 1.91171 -0.00001 0.00004 -0.00018 -0.00015 1.91157 A20 1.89560 -0.00001 0.00012 -0.00034 -0.00022 1.89539 A21 1.91612 -0.00001 -0.00011 0.00014 0.00003 1.91615 A22 1.92313 0.00001 0.00029 -0.00041 -0.00012 1.92301 A23 1.87010 0.00005 0.00008 0.00027 0.00035 1.87045 A24 1.90651 0.00001 -0.00019 0.00023 0.00004 1.90655 A25 1.91873 -0.00004 -0.00004 -0.00009 -0.00014 1.91859 A26 1.92907 -0.00002 -0.00002 -0.00014 -0.00016 1.92891 A27 1.95014 -0.00001 0.00021 -0.00034 -0.00013 1.95001 A28 1.93448 0.00000 0.00019 -0.00044 -0.00025 1.93424 A29 1.88091 0.00001 -0.00022 0.00053 0.00030 1.88122 A30 1.91008 0.00002 -0.00012 0.00037 0.00025 1.91032 A31 1.89760 -0.00001 0.00003 -0.00012 -0.00009 1.89751 A32 1.88908 -0.00002 -0.00010 0.00002 -0.00008 1.88900 A33 1.92652 0.00003 0.00006 0.00006 0.00011 1.92663 A34 1.92377 -0.00002 -0.00001 -0.00010 -0.00011 1.92366 A35 1.93243 -0.00002 -0.00004 0.00002 -0.00002 1.93240 A36 1.89554 0.00000 -0.00002 0.00004 0.00002 1.89556 A37 1.89623 0.00000 0.00003 0.00000 0.00003 1.89626 A38 1.88841 0.00001 -0.00002 -0.00002 -0.00003 1.88837 A39 1.98018 0.00001 0.00002 0.00001 0.00004 1.98021 A40 2.14101 -0.00005 -0.00029 0.00061 0.00032 2.14133 A41 2.16166 0.00003 0.00025 -0.00063 -0.00037 2.16128 A42 1.93121 0.00003 0.00011 -0.00016 -0.00005 1.93117 A43 2.10378 -0.00003 -0.00008 0.00004 -0.00004 2.10374 A44 2.24797 0.00000 -0.00004 0.00010 0.00007 2.24804 A45 1.98896 -0.00001 -0.00009 0.00017 0.00008 1.98904 A46 2.08796 0.00003 0.00006 -0.00005 0.00002 2.08797 A47 2.20619 -0.00003 0.00003 -0.00012 -0.00009 2.20610 A48 2.11525 -0.00003 -0.00001 -0.00006 -0.00007 2.11518 A49 2.09632 0.00002 0.00006 -0.00006 -0.00001 2.09632 A50 2.07162 0.00001 -0.00005 0.00012 0.00007 2.07169 A51 2.11036 0.00001 0.00003 -0.00005 -0.00002 2.11034 A52 2.09798 0.00001 -0.00004 0.00013 0.00009 2.09807 A53 2.07471 -0.00002 0.00001 -0.00008 -0.00007 2.07464 A54 2.09185 -0.00003 0.00001 -0.00011 -0.00010 2.09175 A55 2.09830 0.00000 0.00002 -0.00008 -0.00006 2.09823 A56 2.09300 0.00004 -0.00003 0.00019 0.00016 2.09317 A57 2.09568 -0.00008 -0.00001 -0.00013 -0.00014 2.09554 A58 2.09701 0.00003 0.00004 -0.00008 -0.00003 2.09697 A59 2.09050 0.00006 -0.00003 0.00021 0.00018 2.09067 A60 2.09201 -0.00003 0.00001 -0.00013 -0.00011 2.09189 A61 2.09279 0.00004 -0.00001 0.00015 0.00014 2.09293 A62 2.09838 0.00000 0.00000 -0.00003 -0.00003 2.09836 A63 2.11000 0.00000 0.00003 -0.00004 -0.00001 2.10999 A64 2.08356 0.00001 -0.00002 0.00008 0.00006 2.08362 A65 2.08959 -0.00001 -0.00001 -0.00004 -0.00005 2.08954 A66 2.10472 0.00008 0.00003 0.00011 0.00014 2.10486 A67 2.13960 -0.00006 -0.00005 -0.00003 -0.00008 2.13952 A68 2.03881 -0.00002 0.00002 -0.00008 -0.00006 2.03875 A69 2.09407 0.00000 -0.00003 0.00005 0.00003 2.09409 A70 2.09041 0.00001 0.00007 -0.00009 -0.00002 2.09039 A71 2.09870 -0.00001 -0.00004 0.00003 -0.00001 2.09870 A72 2.06800 -0.00001 -0.00006 0.00006 0.00000 2.06800 A73 2.07494 0.00002 -0.00001 0.00006 0.00005 2.07499 A74 2.14025 -0.00001 0.00007 -0.00012 -0.00005 2.14019 A75 2.06045 0.00000 -0.00006 0.00012 0.00006 2.06051 A76 2.10194 0.00001 0.00009 -0.00013 -0.00004 2.10190 A77 2.12080 -0.00001 -0.00002 0.00001 -0.00002 2.12078 A78 2.08087 -0.00001 0.00004 -0.00011 -0.00007 2.08079 A79 2.12046 -0.00001 -0.00004 0.00003 0.00000 2.12046 A80 2.08186 0.00002 0.00000 0.00007 0.00007 2.08193 A81 2.08075 -0.00005 -0.00002 -0.00008 -0.00010 2.08064 A82 2.05050 0.00002 0.00006 -0.00005 0.00000 2.05051 A83 2.15193 0.00003 -0.00003 0.00013 0.00010 2.15203 A84 3.13792 0.00030 0.00213 0.00295 0.00508 3.14300 A85 3.14288 -0.00006 -0.00103 0.00193 0.00090 3.14378 D1 -0.00018 0.00006 0.00056 0.00105 0.00162 0.00144 D2 3.11436 0.00003 -0.00014 0.00104 0.00090 3.11526 D3 0.00738 -0.00006 -0.00055 -0.00112 -0.00168 0.00571 D4 -3.11348 -0.00002 -0.00031 -0.00031 -0.00062 -3.11410 D5 1.27494 0.00002 -0.00030 0.00159 0.00130 1.27624 D6 -0.82558 0.00000 -0.00018 0.00148 0.00131 -0.82427 D7 -2.92512 -0.00001 -0.00036 0.00172 0.00136 -2.92376 D8 0.00024 0.00000 0.00012 -0.00021 -0.00010 0.00014 D9 3.12436 0.00000 -0.00061 0.00165 0.00104 3.12540 D10 -0.00085 0.00000 -0.00018 0.00035 0.00018 -0.00067 D11 -3.13200 0.00001 0.00021 -0.00013 0.00007 -3.13192 D12 -3.12304 -0.00001 0.00063 -0.00172 -0.00109 -3.12413 D13 0.02900 0.00001 0.00101 -0.00221 -0.00120 0.02780 D14 -1.54024 0.00001 -0.00100 0.00316 0.00216 -1.53808 D15 2.59867 0.00001 -0.00105 0.00321 0.00216 2.60083 D16 0.56194 0.00001 -0.00106 0.00331 0.00225 0.56418 D17 1.57999 0.00001 -0.00189 0.00544 0.00356 1.58354 D18 -0.56429 0.00001 -0.00193 0.00549 0.00356 -0.56073 D19 -2.60102 0.00002 -0.00194 0.00559 0.00365 -2.59738 D20 0.00044 0.00000 -0.00002 0.00001 -0.00001 0.00043 D21 3.13428 0.00000 -0.00005 0.00018 0.00013 3.13441 D22 -0.00093 0.00000 -0.00008 0.00019 0.00011 -0.00082 D23 -3.13462 0.00000 -0.00005 0.00002 -0.00003 -3.13465 D24 0.00103 0.00000 0.00015 -0.00032 -0.00017 0.00086 D25 3.13174 -0.00001 -0.00025 0.00019 -0.00006 3.13167 D26 -0.00710 -0.00004 -0.00041 -0.00068 -0.00109 -0.00820 D27 -3.12127 -0.00001 0.00031 -0.00068 -0.00038 -3.12165 D28 0.01314 -0.00001 -0.00003 -0.00021 -0.00024 0.01289 D29 -3.14118 0.00001 0.00019 0.00008 0.00027 -3.14091 D30 0.94181 0.00001 -0.00082 0.00157 0.00075 0.94256 D31 3.05238 0.00003 -0.00065 0.00130 0.00065 3.05303 D32 -1.11127 -0.00002 -0.00083 0.00121 0.00039 -1.11088 D33 3.06768 0.00001 -0.00088 0.00172 0.00084 3.06851 D34 -1.10494 0.00003 -0.00070 0.00144 0.00074 -1.10420 D35 1.01460 -0.00002 -0.00088 0.00136 0.00048 1.01508 D36 -1.12958 -0.00001 -0.00065 0.00107 0.00041 -1.12917 D37 0.98099 0.00001 -0.00048 0.00079 0.00031 0.98130 D38 3.10053 -0.00004 -0.00065 0.00071 0.00005 3.10058 D39 -1.06181 -0.00003 -0.00062 0.00081 0.00019 -1.06161 D40 1.07360 -0.00001 -0.00049 0.00073 0.00024 1.07385 D41 3.13775 -0.00002 -0.00063 0.00082 0.00019 3.13794 D42 3.11508 -0.00003 -0.00055 0.00075 0.00020 3.11528 D43 -1.03269 -0.00001 -0.00042 0.00067 0.00025 -1.03244 D44 1.03145 -0.00002 -0.00056 0.00076 0.00020 1.03165 D45 1.00182 0.00002 -0.00035 0.00080 0.00045 1.00227 D46 3.13723 0.00005 -0.00023 0.00073 0.00050 3.13773 D47 -1.08181 0.00003 -0.00037 0.00082 0.00045 -1.08136 D48 -0.00812 0.00001 0.00010 -0.00029 -0.00018 -0.00831 D49 -3.13775 0.00001 0.00037 -0.00094 -0.00057 -3.13832 D50 2.07333 0.00001 0.00000 -0.00001 -0.00002 2.07331 D51 -1.05630 0.00001 0.00027 -0.00067 -0.00040 -1.05671 D52 -2.10387 -0.00002 -0.00029 0.00012 -0.00016 -2.10403 D53 1.04969 -0.00002 -0.00002 -0.00053 -0.00055 1.04913 D54 1.01081 0.00001 -0.00037 0.00094 0.00057 1.01138 D55 3.10475 0.00001 -0.00036 0.00096 0.00061 3.10535 D56 -1.08959 -0.00001 -0.00042 0.00089 0.00047 -1.08912 D57 -1.13852 -0.00001 -0.00067 0.00147 0.00080 -1.13771 D58 0.95542 0.00000 -0.00066 0.00149 0.00083 0.95626 D59 3.04427 -0.00002 -0.00072 0.00142 0.00070 3.04497 D60 3.08455 0.00001 -0.00050 0.00131 0.00081 3.08536 D61 -1.10469 0.00002 -0.00049 0.00133 0.00084 -1.10385 D62 0.98415 0.00000 -0.00054 0.00125 0.00071 0.98486 D63 2.35973 0.00002 0.00136 -0.00216 -0.00080 2.35894 D64 -0.81175 -0.00002 0.00058 -0.00217 -0.00158 -0.81333 D65 -1.76488 0.00002 0.00167 -0.00263 -0.00096 -1.76584 D66 1.34683 -0.00001 0.00089 -0.00264 -0.00174 1.34508 D67 0.30055 0.00001 0.00158 -0.00256 -0.00097 0.29957 D68 -2.87093 -0.00002 0.00080 -0.00256 -0.00176 -2.87269 D69 -0.01299 0.00005 0.00045 0.00100 0.00146 -0.01154 D70 -3.14085 0.00004 0.00022 0.00069 0.00091 -3.13994 D71 3.10569 0.00001 0.00018 0.00011 0.00029 3.10597 D72 -0.02216 -0.00001 -0.00005 -0.00021 -0.00026 -0.02243 D73 2.88016 0.00000 -0.00058 0.00108 0.00050 2.88067 D74 -0.26327 0.00000 -0.00053 0.00106 0.00053 -0.26273 D75 -0.27588 0.00002 -0.00033 0.00142 0.00108 -0.27479 D76 2.86388 0.00002 -0.00029 0.00140 0.00111 2.86499 D77 3.13038 0.00000 0.00005 0.00002 0.00007 3.13044 D78 -0.02894 0.00001 0.00003 0.00016 0.00019 -0.02876 D79 -0.00940 0.00000 0.00000 0.00004 0.00004 -0.00936 D80 3.11446 0.00000 -0.00002 0.00018 0.00016 3.11462 D81 -3.13344 0.00000 -0.00004 -0.00004 -0.00008 -3.13352 D82 -0.00043 -0.00001 -0.00005 -0.00013 -0.00019 -0.00062 D83 0.00636 0.00000 0.00000 -0.00005 -0.00005 0.00631 D84 3.13936 -0.00001 -0.00001 -0.00015 -0.00016 3.13921 D85 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13865 0.00000 -0.00002 0.00006 0.00004 3.13870 D87 -3.11801 0.00000 0.00001 -0.00012 -0.00010 -3.11811 D88 0.01456 0.00000 0.00000 -0.00008 -0.00008 0.01448 D89 3.13879 0.00000 -0.00005 0.00002 -0.00003 3.13876 D90 0.00038 0.00000 0.00001 -0.00007 -0.00006 0.00032 D91 0.00620 0.00000 -0.00003 -0.00002 -0.00005 0.00614 D92 -3.13221 0.00000 0.00002 -0.00011 -0.00009 -3.13230 D93 3.14141 0.00000 0.00005 -0.00003 0.00002 3.14142 D94 0.00337 0.00000 0.00004 0.00004 0.00008 0.00345 D95 -0.00337 0.00000 -0.00001 0.00006 0.00005 -0.00333 D96 -3.14141 0.00000 -0.00002 0.00013 0.00011 -3.14130 D97 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13304 0.00001 0.00001 0.00010 0.00012 -3.13292 D99 3.13796 0.00000 0.00001 -0.00007 -0.00005 3.13791 D100 0.00499 0.00000 0.00003 0.00003 0.00005 0.00504 D101 -3.13025 0.00000 0.00017 -0.00038 -0.00021 -3.13046 D102 0.01176 0.00001 0.00022 -0.00029 -0.00007 0.01169 D103 0.00005 0.00000 -0.00008 0.00024 0.00015 0.00021 D104 -3.14113 0.00001 -0.00004 0.00033 0.00030 -3.14083 D105 -0.00866 0.00000 -0.00033 0.00082 0.00049 -0.00817 D106 3.13080 0.00000 -0.00011 0.00031 0.00020 3.13100 D107 -3.13871 0.00000 -0.00007 0.00018 0.00011 -3.13860 D108 0.00075 0.00000 0.00015 -0.00032 -0.00017 0.00057 D109 3.14084 0.00000 0.00001 -0.00005 -0.00004 3.14080 D110 -0.00075 0.00000 -0.00004 -0.00002 -0.00007 -0.00081 D111 -0.00117 -0.00001 -0.00004 -0.00014 -0.00018 -0.00135 D112 3.14043 -0.00001 -0.00009 -0.00012 -0.00021 3.14022 D113 -3.14095 0.00000 0.00006 -0.00010 -0.00004 -3.14099 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 0.00065 0.00000 0.00011 -0.00013 -0.00002 0.00063 D116 -3.14096 0.00000 0.00005 -0.00003 0.00002 -3.14094 D117 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00014 D118 -3.14085 0.00000 -0.00003 -0.00001 -0.00004 -3.14089 D119 -3.14144 0.00000 0.00002 -0.00005 -0.00003 -3.14147 D120 0.00075 0.00000 0.00003 -0.00011 -0.00007 0.00068 D121 3.13864 0.00000 0.00013 -0.00032 -0.00018 3.13846 D122 -0.00086 0.00000 -0.00008 0.00018 0.00010 -0.00076 D123 -0.00354 0.00000 0.00012 -0.00026 -0.00014 -0.00368 D124 3.14015 0.00000 -0.00010 0.00024 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000302 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.008843 0.000006 NO RMS Displacement 0.001812 0.000004 NO Predicted change in Energy=-1.250733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978607 7.978643 6.707984 2 9 0 -1.991097 10.824170 2.784963 3 9 0 2.389231 9.338633 -0.082383 4 8 0 1.103481 8.426885 4.470951 5 7 0 1.119854 11.245618 5.078166 6 7 0 2.162766 10.970956 5.909803 7 7 0 2.661782 12.728949 4.562807 8 7 0 -0.491350 7.369030 6.503788 9 7 0 3.759237 4.164504 12.004919 10 6 0 3.055307 11.885496 5.559370 11 6 0 1.440226 12.293028 4.287677 12 6 0 -0.096707 10.448877 5.110575 13 6 0 -0.042709 9.199505 4.173219 14 6 0 -1.347262 8.338839 4.379247 15 6 0 -1.370985 7.106339 3.451099 16 6 0 -1.472673 7.889121 5.816226 17 6 0 -2.190953 7.268779 8.070760 18 6 0 -0.870623 7.016754 7.789884 19 6 0 2.975411 4.650889 11.294553 20 6 0 0.118185 6.415394 8.702186 21 6 0 -0.123658 6.330885 10.085509 22 6 0 0.805840 5.751556 10.937678 23 6 0 2.011562 5.246456 10.419027 24 6 0 2.268395 5.331749 9.040069 25 6 0 1.329161 5.910456 8.196309 26 6 0 0.080331 9.647046 2.713219 27 6 0 1.194266 9.283235 1.948015 28 6 0 1.299070 9.707199 0.629328 29 6 0 0.331254 10.491890 0.016000 30 6 0 -0.784707 10.862315 0.765690 31 6 0 -0.886939 10.438318 2.083422 32 1 0 4.020131 11.950132 6.043982 33 1 0 0.764664 12.700731 3.549497 34 1 0 0.926099 7.981380 5.324112 35 1 0 -2.205561 8.972089 4.143157 36 1 0 -2.741230 7.063102 8.976797 37 1 0 -1.038257 6.735038 10.505250 38 1 0 0.609044 5.694758 12.002446 39 1 0 3.197309 4.942700 8.637857 40 1 0 1.525893 5.967792 7.132535 41 1 0 1.970881 8.671530 2.387049 42 1 0 0.449006 10.802179 -1.015695 43 1 0 -1.573875 11.473170 0.342468 44 1 0 -0.936230 11.089802 4.839694 45 1 0 -0.226125 10.124307 6.143183 46 1 0 -0.491895 6.481971 3.625148 47 1 0 -2.266295 6.508489 3.639896 48 1 0 -1.380011 7.412327 2.402526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945937 0.000000 3 F 8.761982 5.442037 0.000000 4 O 4.676396 4.262153 4.818432 0.000000 5 N 5.488790 3.887727 5.646165 2.883442 0.000000 6 N 6.002062 5.200073 6.214665 3.108807 1.361883 7 N 7.679920 5.332748 5.757283 4.576516 2.200774 8 N 2.569002 5.293098 7.453504 2.791947 4.433543 9 N 9.381030 12.744610 13.219357 9.054369 10.251265 10 C 7.279487 5.855761 6.225716 4.117799 2.094511 11 C 6.633090 4.023639 5.359709 3.885106 1.350769 12 C 4.118145 3.022918 5.863390 2.436806 1.454602 13 C 4.066329 2.891887 4.903451 1.413979 2.521322 14 C 2.866015 3.022107 5.904838 2.454038 3.876147 15 C 3.735326 3.827603 5.622087 2.984446 5.097574 16 C 1.752451 4.251098 7.197845 2.955591 4.304881 17 C 1.726692 6.373414 9.577898 5.015290 5.977651 18 C 2.557213 6.387575 8.831215 4.111067 5.403582 19 C 8.219544 11.627070 12.318816 8.020213 9.250785 20 C 4.001338 7.674627 9.532661 4.787510 6.121104 21 C 4.719483 8.773535 10.897118 6.117381 7.125616 22 C 6.096907 10.001052 11.696837 7.004608 8.038483 23 C 6.792531 10.266991 11.276886 6.805832 8.081453 24 C 6.322634 9.350739 9.964379 5.640366 7.210386 25 C 5.004936 8.028161 9.022909 4.501293 6.183088 26 C 5.300832 2.383607 3.638890 2.371761 3.037930 27 C 6.463136 3.636139 2.356592 2.665855 3.695177 28 C 7.631284 4.088959 1.353079 4.054076 4.710734 29 C 7.877451 3.629170 2.361133 4.970630 5.178370 30 C 6.959857 2.352508 3.621425 4.819287 4.729876 31 C 5.640181 1.363894 4.078395 3.702422 3.694245 32 H 8.074401 6.929926 6.856538 4.836791 3.136997 33 H 6.803398 3.420557 5.208979 4.385160 2.140174 34 H 4.142685 4.799872 5.763079 0.978684 3.279219 35 H 2.857074 2.306705 6.253131 3.369636 4.135403 36 H 2.458064 7.283347 10.656848 6.078187 6.899328 37 H 4.441930 8.788159 11.429101 6.622851 7.379432 38 H 6.791075 10.864327 12.747156 8.026979 8.889242 39 H 7.147258 9.786093 9.798969 5.821234 7.530869 40 H 4.951191 7.406417 8.010179 3.648232 5.678093 41 H 6.606664 4.526529 2.591936 2.270437 3.819985 42 H 8.909327 4.516590 2.603365 6.014453 6.146692 43 H 7.396268 2.561456 4.521388 5.787267 5.452962 44 H 4.164267 2.324914 6.192909 3.374540 2.075724 45 H 3.535397 3.857794 6.798164 2.728636 2.050185 46 H 4.234105 4.669926 5.496107 2.653921 5.234628 47 H 3.475903 4.408145 6.598408 3.965638 5.997918 48 H 4.627439 3.487170 4.908422 3.387542 5.301179 6 7 8 9 10 6 N 0.000000 7 N 2.270232 0.000000 8 N 4.513427 6.514474 0.000000 9 N 9.275071 11.399086 7.654994 0.000000 10 C 1.325071 1.363603 5.819722 10.082377 0.000000 11 C 2.213872 1.325867 5.734796 11.445808 2.095655 12 C 2.452866 3.620503 3.403269 10.094237 3.492919 13 C 3.319320 4.463522 2.997243 10.056915 4.328240 14 C 4.646606 5.948041 2.487326 10.082276 5.775299 15 C 5.785145 7.008056 3.187738 10.399106 6.846693 16 C 4.766853 6.487581 1.306227 8.918832 6.044798 17 C 6.109887 8.103594 2.313894 7.779389 7.425927 18 C 5.326525 7.451247 1.386359 6.880221 6.640238 19 C 8.342612 10.519973 6.508315 1.164290 9.232456 20 C 5.721089 7.966512 2.472632 5.406646 6.958878 21 C 6.647896 8.899109 3.747222 4.842956 7.838715 22 C 7.373121 9.631590 4.894723 3.518564 8.462359 23 C 7.288749 9.523959 5.108717 2.596159 8.293523 24 C 6.450611 8.655588 4.266079 3.517870 7.462312 25 C 5.615307 7.840285 2.882071 4.843462 6.755304 26 C 4.038246 4.425267 4.459214 11.398610 4.686332 27 C 4.413860 4.567678 5.221163 11.572458 4.824637 28 C 5.497861 5.143949 6.571295 12.891003 5.668744 29 C 6.190384 5.577566 7.247090 13.982884 6.331788 30 C 5.929697 5.457170 6.724199 13.850212 6.226715 31 C 4.921951 4.897730 5.395985 12.624730 5.451407 32 H 2.103947 2.155354 6.446036 9.809018 1.081625 33 H 3.243125 2.150965 6.223539 12.382601 3.154559 34 H 3.287848 5.111906 1.943134 8.199292 4.453199 35 H 5.118475 6.162883 3.328797 10.977203 6.178214 36 H 6.980470 8.987640 3.357280 7.734822 8.278534 37 H 7.021943 9.215742 4.088124 5.645583 8.230809 38 H 8.208082 10.442308 5.852290 3.502200 9.264052 39 H 6.697196 8.804459 4.903829 3.501208 7.596029 40 H 5.189637 7.321679 2.535362 5.655068 6.311352 41 H 4.211173 4.655525 4.970576 10.771023 4.644262 42 H 7.136385 6.303055 8.319459 14.985084 7.155268 43 H 6.723833 6.109748 7.481823 14.760469 6.986802 44 H 3.280707 3.963479 4.100154 11.015789 4.133211 45 H 2.545208 4.197827 2.791403 9.260795 3.769671 46 H 5.693669 7.060426 3.012215 9.677982 6.746994 47 H 6.684510 7.989482 3.477476 10.572366 7.804872 48 H 6.125039 7.019214 4.196658 11.365130 7.046059 11 12 13 14 15 11 C 0.000000 12 C 2.537758 0.000000 13 C 3.432504 1.562845 0.000000 14 C 4.838810 2.559490 1.576405 0.000000 15 C 5.958567 3.943375 2.582077 1.543075 0.000000 16 C 5.496893 2.990581 2.541923 1.510922 2.493374 17 C 7.262248 4.823026 4.851132 3.934986 4.694678 18 C 6.741256 4.422342 4.304661 3.688840 4.368461 19 C 10.481193 9.016439 8.972868 8.950305 9.297321 20 C 7.468752 5.405074 5.318712 4.953279 5.501722 21 C 8.462135 6.458216 6.571964 6.171752 6.795039 22 C 9.349642 7.538869 7.639784 7.371764 7.913462 23 C 9.358101 7.725907 7.671815 7.571227 7.965727 24 C 8.469386 6.871654 6.632267 6.621090 6.901510 25 C 7.485116 5.670284 5.374488 5.256449 5.589092 26 C 3.365925 2.534086 1.532003 2.554423 3.017612 27 C 3.820127 3.609310 2.547283 3.641722 3.684922 28 C 4.482182 4.751827 3.823256 4.789298 4.675047 29 C 4.766669 5.112699 4.369505 5.146937 5.114634 30 C 4.404732 4.418405 3.863516 4.443218 4.654299 31 C 3.703294 3.128616 2.571893 3.144920 3.634134 32 H 3.139760 4.480332 5.250940 6.679947 7.697370 33 H 1.080517 2.872241 3.646843 4.916789 5.988982 34 H 4.464171 2.679603 1.935710 2.487714 3.090384 35 H 4.933688 2.750284 2.174983 1.092437 2.157889 36 H 8.174628 5.779675 5.909365 4.970726 5.693222 37 H 8.700135 6.616769 6.867265 6.339998 7.071748 38 H 10.185562 8.402238 8.602606 8.302498 8.890366 39 H 8.720018 7.321902 6.967861 7.093846 7.242451 40 H 6.936077 5.176995 4.654248 4.632222 4.820909 41 H 4.124224 3.853762 2.742937 3.884535 3.840586 42 H 5.597401 6.160667 5.452997 6.196775 6.076500 43 H 5.032062 5.095689 4.710486 5.115756 5.364137 44 H 2.720298 1.090395 2.194491 2.819353 4.240894 45 H 3.304992 1.090125 2.183955 2.748875 4.203112 46 H 6.159579 4.254293 2.808405 2.179055 1.092212 47 H 6.900638 4.732511 3.531336 2.177485 1.093000 48 H 5.943801 4.266267 2.849164 2.183329 1.092344 16 17 18 19 20 16 C 0.000000 17 C 2.446155 0.000000 18 C 2.240271 1.373201 0.000000 19 C 7.764256 6.628538 5.715943 0.000000 20 C 3.609911 2.541472 1.473658 4.242357 0.000000 21 C 4.740751 3.035221 2.509635 3.726716 1.406846 22 C 5.999173 4.416102 3.784159 2.458834 2.431251 23 C 6.348964 5.221617 4.284079 1.431870 2.810487 24 C 5.561376 4.957563 3.775664 2.458891 2.431431 25 C 4.174947 3.775184 2.495621 3.727702 1.406179 26 C 3.889830 6.286345 5.796144 10.343229 6.805346 27 C 4.900936 7.280505 6.597586 10.582480 7.416285 28 C 6.155638 8.573277 7.951078 11.921553 8.797813 29 C 6.608417 9.034884 8.599671 12.973612 9.597553 30 C 5.900940 8.261663 8.008435 12.789733 9.142116 31 C 4.557995 6.898887 6.653652 11.543701 7.810392 32 H 6.834806 8.037441 7.162811 9.052010 7.274926 33 H 5.770210 7.660522 7.277543 11.387417 8.153134 34 H 2.450468 4.215198 3.199804 7.137088 3.810042 35 H 2.123466 4.281068 4.347875 9.831466 5.720247 36 H 3.504391 1.079820 2.215870 6.623500 2.944688 37 H 4.848460 2.745966 2.735082 4.590884 2.165773 38 H 6.886079 5.076975 4.656475 2.681505 3.413499 39 H 6.200945 5.896237 4.644225 2.681870 3.413792 40 H 3.796784 4.048182 2.697354 4.599754 2.155410 41 H 4.922345 7.182837 6.324797 9.824372 6.957269 42 H 7.671630 10.100395 9.675179 13.991544 10.667264 43 H 6.543522 8.819534 8.707366 13.681656 9.916100 44 H 3.389063 5.158908 5.029676 9.920975 6.154731 45 H 2.580085 3.966125 3.575457 8.169747 4.519190 46 H 2.782592 4.823830 4.215976 8.613643 5.113994 47 H 2.696737 4.496251 4.407793 9.461498 5.596534 48 H 3.448082 5.727750 5.425826 10.279270 6.551655 21 22 23 24 25 21 C 0.000000 22 C 1.387726 0.000000 23 C 2.417930 1.406375 0.000000 24 C 2.795200 2.432330 1.405263 0.000000 25 C 2.420025 2.795392 2.418066 1.388882 0.000000 26 C 8.086359 9.129236 9.081538 7.964825 6.751738 27 C 8.756261 9.666316 9.419214 8.189336 7.101761 28 C 10.141155 11.052261 10.781655 9.530201 8.466131 29 C 10.904857 11.915496 11.771193 10.574185 9.428829 30 C 10.384116 11.494305 11.512772 10.410280 9.176244 31 C 9.027015 10.160172 10.239094 9.188477 7.923385 32 H 8.067271 8.526562 8.253159 7.473159 6.953525 33 H 9.169706 10.142877 10.213296 9.311793 8.247385 34 H 5.147526 6.041415 5.883553 4.757167 3.563804 35 H 6.828018 8.099746 8.429176 7.566248 6.188368 36 H 2.935484 4.259920 5.288597 5.300748 4.301841 37 H 1.084441 2.134228 3.394806 3.879424 3.408198 38 H 2.148524 1.084290 2.162232 3.414806 3.879661 39 H 3.879636 3.415047 2.161210 1.084442 2.149765 40 H 3.401899 3.878705 3.399593 2.143489 1.083331 41 H 8.314566 9.110260 8.731865 7.450190 6.463965 42 H 11.981534 12.981497 12.808611 11.591125 10.467314 43 H 11.111844 12.274298 12.375959 11.319379 10.052573 44 H 7.129245 8.289577 8.600182 7.814598 6.574533 45 H 5.471973 6.570624 6.861743 6.130514 4.938703 46 H 6.472611 7.462622 7.345106 6.185756 4.953624 47 H 6.794731 7.954156 8.114765 7.149126 5.834883 48 H 7.859782 8.965765 8.969842 7.854721 6.569868 26 27 28 29 30 26 C 0.000000 27 C 1.399552 0.000000 28 C 2.414859 1.389124 0.000000 29 C 2.837554 2.436866 1.388732 0.000000 30 C 2.453169 2.794230 2.386423 1.394496 0.000000 31 C 1.399417 2.384107 2.725355 2.400228 1.388035 32 H 5.649798 5.645777 6.461687 7.216013 7.220124 33 H 3.239238 3.798497 4.215946 4.189560 3.678302 34 H 3.210379 3.628329 5.015831 5.901911 5.657372 35 H 2.779495 4.058852 5.016953 5.077267 4.122992 36 H 7.339645 8.355890 9.643418 10.074355 9.256580 37 H 8.393258 9.203463 10.575003 11.225589 10.581008 38 H 10.108900 10.691643 12.079886 12.913734 12.446319 39 H 8.182161 8.222312 9.510011 10.646323 10.623997 40 H 5.929327 6.162904 7.505086 8.517023 8.356551 41 H 2.152254 1.081695 2.147912 3.409392 3.875772 42 H 3.921103 3.412650 2.151206 1.083762 2.167717 43 H 3.419296 3.877654 3.384487 2.167720 1.083996 44 H 2.763483 4.020511 4.963400 5.023150 4.083163 45 H 3.476542 4.508253 5.736096 6.163453 5.456565 46 H 3.343166 3.674642 4.752325 5.457378 5.239242 47 H 4.026900 4.747331 5.657481 5.978910 5.423279 48 H 2.687582 3.214619 3.948182 4.255307 3.864716 31 32 33 34 35 31 C 0.000000 32 H 6.484671 0.000000 33 H 3.161594 4.169403 0.000000 34 H 4.452609 5.083526 5.044560 0.000000 35 H 2.851508 7.158290 4.803898 3.490480 0.000000 36 H 7.896145 8.843103 8.574948 5.256866 5.224486 37 H 9.201324 8.525691 9.339300 5.679459 6.844211 38 H 11.096232 9.288084 10.979992 7.066067 8.968351 39 H 9.478582 7.517268 9.591465 5.037149 8.101191 40 H 7.162465 6.572257 7.664861 2.772126 5.646762 41 H 3.373554 5.321824 4.363565 3.192839 4.540586 42 H 3.394359 7.994359 4.954302 6.955407 6.083561 43 H 2.138626 8.001729 4.154600 6.577176 4.593438 44 H 2.832648 5.172620 2.674461 3.655847 2.565360 45 H 4.125159 4.623220 3.787721 2.567223 3.040703 46 H 4.264465 7.490655 6.344890 2.673091 3.066867 47 H 4.446210 8.655071 6.894834 3.898381 2.515210 48 H 3.082461 7.938099 5.820858 3.765320 2.478747 36 37 38 39 40 36 H 0.000000 37 H 2.311690 0.000000 38 H 4.717123 2.457108 0.000000 39 H 6.314842 4.963835 4.311051 0.000000 40 H 4.775913 4.305664 4.962982 2.471930 0.000000 41 H 8.259287 8.871872 10.157344 7.381118 5.479768 42 H 11.135897 12.307955 13.985112 11.622295 9.535441 43 H 9.765401 11.225815 13.195085 11.585539 9.274845 44 H 6.048798 7.146531 9.099417 8.324605 6.128144 45 H 4.870945 5.583398 7.392522 6.692709 4.617900 46 H 5.834155 6.906400 8.485923 6.411461 4.078923 47 H 5.386620 6.978000 8.880427 7.568506 5.183780 48 H 6.722791 8.138161 9.953133 8.119746 5.736196 41 42 43 44 45 41 H 0.000000 42 H 4.293534 0.000000 43 H 4.959313 2.527228 0.000000 44 H 4.507194 6.023885 4.558355 0.000000 45 H 4.587585 7.222523 6.106075 1.770738 0.000000 46 H 3.520274 6.409908 6.071140 4.785881 4.435960 47 H 4.919557 6.890803 6.000044 4.919046 4.847977 48 H 3.579708 5.149819 4.557616 4.434022 4.762227 46 47 48 46 H 0.000000 47 H 1.774660 0.000000 48 H 1.774576 1.770172 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): 0.2268074 0.0712582 0.0648415 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 3103.2190589256 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000646 0.000549 -0.000864 Rot= 1.000000 -0.000023 -0.000009 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3305 3038. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1339 714. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423168 A.U. after 8 cycles NFock= 8 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 -0.000015095 0.000027416 0.000027153 2 9 0.000034480 -0.000016047 -0.000010431 3 9 0.000072581 -0.000026247 -0.000038800 4 8 0.000066686 -0.000047576 0.000053596 5 7 0.000040843 0.000108961 -0.000051755 6 7 0.000003990 -0.000005816 0.000021843 7 7 0.000059000 0.000073031 -0.000016464 8 7 -0.000030770 0.000004331 0.000032760 9 7 0.000039259 0.000040405 0.000098130 10 6 -0.000015063 -0.000060321 0.000021956 11 6 -0.000047074 -0.000061414 -0.000010817 12 6 -0.000054664 -0.000052473 0.000028108 13 6 -0.000031463 0.000023217 -0.000075594 14 6 -0.000081976 -0.000017822 -0.000027665 15 6 0.000013925 -0.000004516 -0.000007617 16 6 0.000042722 -0.000020472 -0.000010880 17 6 -0.000004067 -0.000011472 -0.000058037 18 6 0.000027796 0.000000152 0.000031517 19 6 -0.000034909 -0.000104040 -0.000176159 20 6 -0.000005144 0.000004461 -0.000018767 21 6 -0.000033315 0.000010433 -0.000014078 22 6 0.000033540 -0.000011551 0.000038013 23 6 -0.000035356 0.000059873 0.000074683 24 6 0.000070992 -0.000030507 0.000002039 25 6 -0.000027137 0.000018113 0.000008594 26 6 -0.000059154 0.000017633 0.000015083 27 6 0.000012667 0.000016800 -0.000015931 28 6 -0.000068438 0.000028065 0.000066428 29 6 -0.000006060 -0.000011014 -0.000012244 30 6 -0.000003164 0.000009546 -0.000016106 31 6 -0.000003935 0.000019158 0.000058831 32 1 -0.000000823 -0.000002282 -0.000006238 33 1 -0.000014287 -0.000009793 0.000019772 34 1 0.000045378 0.000003700 -0.000016737 35 1 0.000011588 0.000004674 0.000021217 36 1 -0.000002819 0.000010401 -0.000012988 37 1 0.000013107 -0.000014802 -0.000005157 38 1 0.000001985 0.000002883 -0.000019317 39 1 -0.000018799 0.000007713 0.000003609 40 1 -0.000003862 -0.000008705 0.000007499 41 1 0.000001483 -0.000012636 -0.000013809 42 1 -0.000007072 0.000002823 0.000001617 43 1 0.000012449 -0.000003003 0.000000279 44 1 0.000030402 0.000001873 -0.000010996 45 1 -0.000002840 0.000020649 -0.000006340 46 1 -0.000015520 -0.000003205 -0.000009505 47 1 0.000000072 0.000013776 0.000000869 48 1 -0.000012142 0.000005624 0.000028834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176159 RMS 0.000036722 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 0.000137169 RMS 0.000023522 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= -7.92D-07 DEPred=-1.25D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 3.5676D-01 3.3639D-02 Trust test= 6.33D-01 RLast= 1.12D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00182 0.00232 0.00338 0.00712 0.00876 Eigenvalues --- 0.00903 0.01085 0.01203 0.01501 0.01558 Eigenvalues --- 0.01729 0.01742 0.01891 0.02017 0.02020 Eigenvalues --- 0.02082 0.02092 0.02102 0.02121 0.02128 Eigenvalues --- 0.02129 0.02133 0.02158 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02244 0.02311 0.02427 0.02447 0.02501 Eigenvalues --- 0.02881 0.04345 0.04431 0.04960 0.05095 Eigenvalues --- 0.05429 0.05512 0.05583 0.05964 0.06145 Eigenvalues --- 0.07020 0.07971 0.08026 0.09682 0.12742 Eigenvalues --- 0.15693 0.15945 0.15988 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16066 0.16547 0.17777 Eigenvalues --- 0.18263 0.19087 0.20485 0.22018 0.22044 Eigenvalues --- 0.22383 0.22907 0.22988 0.23362 0.23652 Eigenvalues --- 0.23854 0.24226 0.24617 0.24817 0.24997 Eigenvalues --- 0.25000 0.25013 0.25039 0.25265 0.25717 Eigenvalues --- 0.26651 0.27846 0.28215 0.28618 0.29058 Eigenvalues --- 0.30002 0.31941 0.32284 0.34290 0.34430 Eigenvalues --- 0.34482 0.34575 0.34791 0.34938 0.35220 Eigenvalues --- 0.35310 0.35384 0.35394 0.35421 0.35465 Eigenvalues --- 0.35527 0.35703 0.35810 0.35913 0.35953 Eigenvalues --- 0.37184 0.38135 0.40539 0.41148 0.41866 Eigenvalues --- 0.42429 0.42538 0.44427 0.44775 0.45109 Eigenvalues --- 0.46041 0.46076 0.46198 0.46387 0.46691 Eigenvalues --- 0.47175 0.47490 0.48157 0.49061 0.50688 Eigenvalues --- 0.51169 0.52101 0.52796 0.54358 0.58463 Eigenvalues --- 0.62038 0.63507 1.25477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.34618483D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66580 0.23258 0.04137 0.03671 0.02354 Iteration 1 RMS(Cart)= 0.00179431 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31165 0.00000 0.00005 -0.00011 -0.00005 3.31160 R2 3.26298 -0.00003 -0.00002 -0.00006 -0.00008 3.26290 R3 2.57739 -0.00004 -0.00004 0.00000 -0.00004 2.57735 R4 2.55695 0.00009 0.00010 -0.00003 0.00007 2.55701 R5 2.67203 0.00012 0.00008 0.00011 0.00019 2.67222 R6 1.84945 -0.00002 0.00004 -0.00014 -0.00009 1.84935 R7 2.57359 0.00000 0.00001 -0.00004 -0.00003 2.57356 R8 2.55258 -0.00005 -0.00007 0.00006 -0.00001 2.55257 R9 2.74880 0.00004 0.00003 0.00008 0.00011 2.74891 R10 2.50402 -0.00002 0.00000 -0.00001 -0.00002 2.50401 R11 2.57684 0.00005 -0.00001 0.00010 0.00009 2.57692 R12 2.50552 0.00006 0.00006 -0.00002 0.00004 2.50557 R13 2.46841 0.00002 -0.00005 0.00013 0.00007 2.46849 R14 2.61984 0.00001 0.00001 0.00000 0.00001 2.61984 R15 2.20019 0.00007 -0.00001 0.00006 0.00006 2.20025 R16 2.04398 -0.00001 0.00001 -0.00005 -0.00003 2.04394 R17 2.04188 -0.00001 0.00002 -0.00007 -0.00005 2.04183 R18 2.95335 0.00001 0.00001 0.00002 0.00002 2.95337 R19 2.06055 -0.00002 0.00003 -0.00011 -0.00009 2.06046 R20 2.06004 -0.00001 0.00002 -0.00008 -0.00006 2.05998 R21 2.97897 0.00006 -0.00014 0.00038 0.00024 2.97921 R22 2.89507 -0.00003 -0.00006 0.00008 0.00002 2.89509 R23 2.91599 -0.00001 0.00002 -0.00007 -0.00005 2.91594 R24 2.85523 0.00001 0.00002 -0.00004 -0.00002 2.85521 R25 2.06441 -0.00001 0.00005 -0.00013 -0.00008 2.06433 R26 2.06398 -0.00001 0.00003 -0.00009 -0.00006 2.06392 R27 2.06547 -0.00001 0.00004 -0.00012 -0.00008 2.06539 R28 2.06423 -0.00003 0.00001 -0.00008 -0.00008 2.06415 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59498 R30 2.04056 -0.00001 0.00002 -0.00006 -0.00005 2.04052 R31 2.78481 0.00001 -0.00002 0.00006 0.00004 2.78485 R32 2.70584 -0.00002 0.00004 -0.00012 -0.00009 2.70576 R33 2.65855 0.00001 -0.00002 0.00007 0.00005 2.65860 R34 2.65729 -0.00001 -0.00006 0.00012 0.00006 2.65736 R35 2.62242 0.00004 0.00004 -0.00004 0.00001 2.62243 R36 2.04930 -0.00002 0.00002 -0.00010 -0.00007 2.04922 R37 2.65766 -0.00001 -0.00004 0.00009 0.00004 2.65770 R38 2.04901 -0.00002 0.00000 -0.00006 -0.00005 2.04896 R39 2.65556 0.00000 -0.00002 0.00005 0.00003 2.65560 R40 2.62461 0.00003 0.00004 -0.00004 0.00000 2.62460 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00005 2.04925 R42 2.04720 -0.00001 0.00002 -0.00007 -0.00005 2.04715 R43 2.64477 0.00002 0.00001 0.00000 0.00002 2.64479 R44 2.64451 -0.00003 0.00000 -0.00007 -0.00006 2.64445 R45 2.62506 -0.00002 -0.00003 0.00002 -0.00001 2.62505 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62432 0.00000 -0.00003 0.00006 0.00003 2.62435 R48 2.63522 0.00000 0.00003 -0.00007 -0.00004 2.63518 R49 2.04801 0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.62301 0.00002 0.00002 0.00000 0.00002 2.62303 R51 2.04845 -0.00001 0.00002 -0.00007 -0.00005 2.04840 A1 1.55942 -0.00001 -0.00004 0.00002 -0.00002 1.55940 A2 1.86019 0.00007 0.00004 0.00026 0.00030 1.86049 A3 1.90935 0.00003 0.00003 0.00003 0.00006 1.90941 A4 2.11343 -0.00002 -0.00010 0.00014 0.00004 2.11347 A5 2.26027 -0.00001 0.00006 -0.00015 -0.00009 2.26018 A6 1.78762 -0.00001 -0.00004 -0.00001 -0.00004 1.78758 A7 1.78664 -0.00004 -0.00004 -0.00002 -0.00006 1.78658 A8 1.96487 0.00001 0.00004 -0.00008 -0.00005 1.96482 A9 2.01064 0.00002 0.00004 0.00001 0.00005 2.01069 A10 2.12186 -0.00001 0.00000 -0.00004 -0.00004 2.12182 A11 2.15066 -0.00001 -0.00004 0.00003 -0.00001 2.15065 A12 1.93053 0.00000 0.00001 -0.00001 0.00000 1.93053 A13 2.14611 -0.00002 0.00004 -0.00017 -0.00013 2.14598 A14 2.20650 0.00002 -0.00005 0.00018 0.00013 2.20663 A15 1.97753 0.00001 -0.00003 0.00010 0.00007 1.97760 A16 1.89277 -0.00002 -0.00004 -0.00013 -0.00017 1.89260 A17 1.85821 0.00000 -0.00015 0.00038 0.00023 1.85844 A18 1.92570 0.00000 0.00009 -0.00022 -0.00014 1.92556 A19 1.91157 0.00002 0.00003 0.00007 0.00009 1.91166 A20 1.89539 0.00000 0.00010 -0.00018 -0.00008 1.89531 A21 1.91615 0.00001 -0.00008 0.00016 0.00008 1.91624 A22 1.92301 0.00003 0.00012 0.00008 0.00021 1.92322 A23 1.87045 -0.00001 -0.00009 0.00034 0.00025 1.87070 A24 1.90655 -0.00001 -0.00007 -0.00004 -0.00011 1.90644 A25 1.91859 -0.00003 0.00006 -0.00037 -0.00031 1.91829 A26 1.92891 0.00001 0.00005 -0.00017 -0.00012 1.92879 A27 1.95001 0.00000 0.00011 -0.00006 0.00005 1.95006 A28 1.93424 0.00004 0.00012 -0.00009 0.00003 1.93426 A29 1.88122 -0.00002 -0.00015 0.00016 0.00001 1.88123 A30 1.91032 -0.00001 -0.00011 0.00028 0.00017 1.91050 A31 1.89751 0.00001 0.00004 -0.00011 -0.00007 1.89743 A32 1.88900 -0.00002 -0.00001 -0.00019 -0.00020 1.88879 A33 1.92663 0.00003 0.00000 0.00019 0.00018 1.92681 A34 1.92366 -0.00001 0.00002 -0.00014 -0.00012 1.92354 A35 1.93240 -0.00002 -0.00001 -0.00009 -0.00009 1.93231 A36 1.89556 0.00000 -0.00002 0.00004 0.00002 1.89559 A37 1.89626 0.00000 0.00001 0.00005 0.00006 1.89632 A38 1.88837 0.00001 0.00000 -0.00005 -0.00005 1.88832 A39 1.98021 0.00000 0.00000 0.00003 0.00003 1.98025 A40 2.14133 -0.00009 -0.00018 0.00012 -0.00006 2.14127 A41 2.16128 0.00009 0.00018 -0.00016 0.00002 2.16130 A42 1.93117 0.00004 0.00005 0.00001 0.00006 1.93122 A43 2.10374 -0.00003 -0.00002 -0.00008 -0.00010 2.10364 A44 2.24804 -0.00001 -0.00002 0.00006 0.00004 2.24808 A45 1.98904 -0.00003 -0.00006 0.00003 -0.00003 1.98901 A46 2.08797 0.00003 0.00002 0.00004 0.00006 2.08804 A47 2.20610 0.00000 0.00003 -0.00007 -0.00004 2.20607 A48 2.11518 0.00000 0.00001 -0.00003 -0.00002 2.11515 A49 2.09632 0.00001 0.00002 0.00000 0.00002 2.09634 A50 2.07169 -0.00002 -0.00003 0.00003 0.00000 2.07169 A51 2.11034 0.00000 0.00001 -0.00001 0.00000 2.11034 A52 2.09807 0.00000 -0.00003 0.00008 0.00005 2.09812 A53 2.07464 -0.00001 0.00002 -0.00007 -0.00005 2.07459 A54 2.09175 0.00000 0.00002 -0.00008 -0.00005 2.09170 A55 2.09823 0.00000 0.00002 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2.14019 0.00000 0.00005 -0.00007 -0.00002 2.14017 A75 2.06051 -0.00001 -0.00004 0.00006 0.00001 2.06052 A76 2.10190 0.00001 0.00005 -0.00004 0.00001 2.10191 A77 2.12078 0.00000 -0.00001 -0.00001 -0.00002 2.12076 A78 2.08079 0.00000 0.00004 -0.00006 -0.00003 2.08077 A79 2.12046 -0.00001 -0.00002 -0.00001 -0.00003 2.12043 A80 2.08193 0.00001 -0.00002 0.00007 0.00006 2.08199 A81 2.08064 -0.00001 0.00003 -0.00013 -0.00009 2.08055 A82 2.05051 0.00002 0.00001 0.00004 0.00005 2.05056 A83 2.15203 0.00000 -0.00004 0.00009 0.00005 2.15208 A84 3.14300 -0.00014 -0.00123 -0.00126 -0.00249 3.14051 A85 3.14378 -0.00012 -0.00056 -0.00288 -0.00344 3.14034 D1 0.00144 -0.00002 -0.00047 0.00075 0.00029 0.00173 D2 3.11526 -0.00002 -0.00041 0.00031 -0.00010 3.11515 D3 0.00571 0.00002 0.00048 -0.00080 -0.00031 0.00540 D4 -3.11410 0.00000 0.00015 -0.00035 -0.00020 -3.11430 D5 1.27624 0.00000 -0.00025 0.00069 0.00044 1.27668 D6 -0.82427 0.00000 -0.00019 0.00058 0.00039 -0.82388 D7 -2.92376 -0.00003 -0.00027 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3.13153 D26 -0.00820 0.00001 0.00032 -0.00050 -0.00018 -0.00838 D27 -3.12165 0.00002 0.00026 -0.00005 0.00022 -3.12143 D28 0.01289 0.00000 0.00007 -0.00014 -0.00007 0.01282 D29 -3.14091 0.00000 -0.00005 0.00010 0.00005 -3.14086 D30 0.94256 0.00000 -0.00060 0.00179 0.00119 0.94374 D31 3.05303 0.00004 -0.00054 0.00197 0.00143 3.05445 D32 -1.11088 0.00002 -0.00048 0.00150 0.00102 -1.10987 D33 3.06851 -0.00003 -0.00061 0.00152 0.00091 3.06943 D34 -1.10420 0.00001 -0.00055 0.00170 0.00115 -1.10305 D35 1.01508 -0.00001 -0.00049 0.00123 0.00074 1.01582 D36 -1.12917 -0.00002 -0.00041 0.00121 0.00079 -1.12838 D37 0.98130 0.00002 -0.00036 0.00139 0.00103 0.98233 D38 3.10058 0.00000 -0.00030 0.00092 0.00062 3.10120 D39 -1.06161 -0.00001 -0.00045 0.00010 -0.00035 -1.06196 D40 1.07385 0.00001 -0.00043 0.00036 -0.00007 1.07378 D41 3.13794 0.00000 -0.00046 0.00017 -0.00029 3.13764 D42 3.11528 -0.00003 -0.00039 -0.00012 -0.00051 3.11477 D43 -1.03244 -0.00002 -0.00036 0.00013 -0.00023 -1.03267 D44 1.03165 -0.00002 -0.00040 -0.00006 -0.00046 1.03120 D45 1.00227 0.00001 -0.00045 0.00047 0.00002 1.00229 D46 3.13773 0.00002 -0.00043 0.00072 0.00030 3.13803 D47 -1.08136 0.00001 -0.00047 0.00054 0.00007 -1.08129 D48 -0.00831 0.00002 0.00007 0.00044 0.00051 -0.00779 D49 -3.13832 0.00003 0.00024 0.00039 0.00063 -3.13769 D50 2.07331 0.00001 -0.00004 0.00063 0.00059 2.07390 D51 -1.05671 0.00002 0.00013 0.00058 0.00071 -1.05600 D52 -2.10403 -0.00002 -0.00005 0.00023 0.00018 -2.10385 D53 1.04913 -0.00001 0.00012 0.00018 0.00029 1.04943 D54 1.01138 0.00002 -0.00027 0.00050 0.00023 1.01161 D55 3.10535 0.00002 -0.00028 0.00058 0.00030 3.10565 D56 -1.08912 0.00001 -0.00027 0.00037 0.00009 -1.08903 D57 -1.13771 -0.00002 -0.00042 0.00046 0.00003 -1.13768 D58 0.95626 -0.00002 -0.00043 0.00054 0.00010 0.95636 D59 3.04497 -0.00003 -0.00042 0.00033 -0.00010 3.04487 D60 3.08536 0.00000 -0.00037 0.00059 0.00022 3.08559 D61 -1.10385 0.00001 -0.00038 0.00067 0.00029 -1.10356 D62 0.98486 -0.00001 -0.00037 0.00046 0.00009 0.98495 D63 2.35894 -0.00001 0.00075 -0.00105 -0.00030 2.35863 D64 -0.81333 -0.00001 0.00081 -0.00154 -0.00073 -0.81406 D65 -1.76584 0.00001 0.00090 -0.00099 -0.00010 -1.76593 D66 1.34508 0.00001 0.00096 -0.00148 -0.00053 1.34455 D67 0.29957 0.00000 0.00087 -0.00108 -0.00020 0.29937 D68 -2.87269 0.00000 0.00093 -0.00157 -0.00063 -2.87333 D69 -0.01154 -0.00002 -0.00042 0.00071 0.00028 -0.01125 D70 -3.13994 -0.00001 -0.00029 0.00044 0.00015 -3.13978 D71 3.10597 0.00000 -0.00005 0.00020 0.00016 3.10613 D72 -0.02243 0.00001 0.00009 -0.00006 0.00003 -0.02240 D73 2.88067 0.00001 -0.00034 0.00105 0.00071 2.88138 D74 -0.26273 0.00001 -0.00033 0.00107 0.00074 -0.26200 D75 -0.27479 0.00001 -0.00048 0.00133 0.00085 -0.27394 D76 2.86499 0.00001 -0.00047 0.00135 0.00087 2.86587 D77 3.13044 0.00000 0.00000 0.00011 0.00011 3.13056 D78 -0.02876 0.00000 -0.00003 0.00024 0.00021 -0.02854 D79 -0.00936 0.00000 0.00000 0.00009 0.00009 -0.00928 D80 3.11462 0.00000 -0.00004 0.00023 0.00019 3.11481 D81 -3.13352 0.00000 0.00000 -0.00010 -0.00010 -3.13362 D82 -0.00062 0.00000 0.00002 -0.00021 -0.00019 -0.00081 D83 0.00631 0.00000 0.00001 -0.00008 -0.00007 0.00623 D84 3.13921 0.00000 0.00003 -0.00019 -0.00016 3.13904 D85 0.00611 0.00000 -0.00001 -0.00006 -0.00007 0.00604 D86 3.13870 0.00000 -0.00002 0.00003 0.00001 3.13871 D87 -3.11811 0.00000 0.00003 -0.00020 -0.00017 -3.11828 D88 0.01448 0.00000 0.00002 -0.00010 -0.00009 0.01439 D89 3.13876 0.00000 -0.00002 0.00008 0.00006 3.13882 D90 0.00032 0.00000 0.00001 0.00002 0.00004 0.00036 D91 0.00614 0.00000 -0.00001 -0.00001 -0.00002 0.00612 D92 -3.13230 0.00000 0.00002 -0.00007 -0.00004 -3.13234 D93 3.14142 0.00000 0.00002 -0.00007 -0.00005 3.14137 D94 0.00345 0.00000 0.00000 0.00001 0.00002 0.00347 D95 -0.00333 0.00000 -0.00001 -0.00002 -0.00003 -0.00335 D96 -3.14130 0.00000 -0.00003 0.00007 0.00004 -3.14126 D97 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D98 -3.13292 0.00000 -0.00002 0.00016 0.00014 -3.13279 D99 3.13791 0.00000 0.00002 -0.00004 -0.00002 3.13789 D100 0.00504 0.00000 0.00000 0.00007 0.00007 0.00511 D101 -3.13046 0.00000 0.00011 -0.00006 0.00005 -3.13041 D102 0.01169 0.00001 0.00010 0.00015 0.00025 0.01194 D103 0.00021 0.00000 -0.00005 -0.00002 -0.00006 0.00014 D104 -3.14083 0.00000 -0.00006 0.00020 0.00014 -3.14069 D105 -0.00817 -0.00001 -0.00022 0.00020 -0.00002 -0.00819 D106 3.13100 0.00000 -0.00009 0.00010 0.00002 3.13102 D107 -3.13860 0.00000 -0.00006 0.00014 0.00009 -3.13851 D108 0.00057 0.00001 0.00008 0.00005 0.00013 0.00070 D109 3.14080 0.00000 0.00000 0.00000 0.00001 3.14081 D110 -0.00081 0.00000 -0.00001 -0.00007 -0.00008 -0.00090 D111 -0.00135 0.00000 0.00001 -0.00021 -0.00020 -0.00155 D112 3.14022 -0.00001 0.00000 -0.00029 -0.00028 3.13994 D113 -3.14099 0.00000 0.00003 0.00005 0.00008 -3.14091 D114 0.00063 0.00000 0.00000 -0.00002 -0.00001 0.00061 D115 0.00063 0.00001 0.00004 0.00013 0.00016 0.00079 D116 -3.14094 0.00000 0.00001 0.00006 0.00007 -3.14087 D117 0.00014 0.00000 -0.00001 -0.00009 -0.00010 0.00005 D118 -3.14089 0.00000 0.00000 -0.00012 -0.00012 -3.14101 D119 -3.14147 0.00000 0.00001 -0.00002 -0.00001 -3.14148 D120 0.00068 0.00000 0.00003 -0.00005 -0.00003 0.00065 D121 3.13846 0.00000 0.00008 -0.00009 -0.00001 3.13845 D122 -0.00076 0.00000 -0.00005 0.00000 -0.00005 -0.00080 D123 -0.00368 0.00000 0.00007 -0.00006 0.00001 -0.00367 D124 3.14029 0.00000 -0.00006 0.00003 -0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000137 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009897 0.000006 NO RMS Displacement 0.001794 0.000004 NO Predicted change in Energy=-5.526061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977812 7.979599 6.708446 2 9 0 -1.989855 10.824629 2.786204 3 9 0 2.388847 9.338040 -0.083065 4 8 0 1.104669 8.426851 4.471414 5 7 0 1.119976 11.246891 5.076627 6 7 0 2.164359 10.972796 5.906581 7 7 0 2.659381 12.732493 4.560220 8 7 0 -0.490892 7.368492 6.504191 9 7 0 3.757227 4.164688 12.008128 10 6 0 3.055337 11.888603 5.555514 11 6 0 1.437930 12.295313 4.286515 12 6 0 -0.095875 10.449018 5.110425 13 6 0 -0.041687 9.199329 4.173481 14 6 0 -1.346435 8.338765 4.379672 15 6 0 -1.370530 7.106308 3.451520 16 6 0 -1.471940 7.889312 5.816715 17 6 0 -2.190485 7.269484 8.071229 18 6 0 -0.870360 7.016439 7.790294 19 6 0 2.974040 4.648194 11.295050 20 6 0 0.118023 6.414389 8.702633 21 6 0 -0.124317 6.329282 10.085859 22 6 0 0.804810 5.749438 10.938090 23 6 0 2.010605 5.244349 10.419541 24 6 0 2.267980 5.330170 9.040699 25 6 0 1.329092 5.909409 8.196923 26 6 0 0.081041 9.646857 2.713437 27 6 0 1.194587 9.282815 1.947761 28 6 0 1.299018 9.706875 0.629080 29 6 0 0.331122 10.491827 0.016176 30 6 0 -0.784388 10.862569 0.766345 31 6 0 -0.886173 10.438508 2.084101 32 1 0 4.020789 11.953918 6.038745 33 1 0 0.760657 12.702789 3.549818 34 1 0 0.927478 7.981152 5.324457 35 1 0 -2.204649 8.972096 4.143691 36 1 0 -2.740881 7.064335 8.977285 37 1 0 -1.039000 6.733254 10.505487 38 1 0 0.607595 5.692194 12.002728 39 1 0 3.196903 4.941110 8.638583 40 1 0 1.526141 5.967055 7.133251 41 1 0 1.971130 8.670699 2.386338 42 1 0 0.448517 10.802144 -1.015543 43 1 0 -1.573489 11.473708 0.343477 44 1 0 -0.936044 11.089136 4.839822 45 1 0 -0.224435 10.124848 6.143233 46 1 0 -0.491723 6.481555 3.625425 47 1 0 -2.266066 6.508880 3.640333 48 1 0 -1.379582 7.412403 2.403020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945123 0.000000 3 F 8.761907 5.442029 0.000000 4 O 4.676644 4.262083 4.818989 0.000000 5 N 5.489071 3.885279 5.645898 2.884292 0.000000 6 N 6.003678 5.197712 6.212784 3.108776 1.361869 7 N 7.680028 5.329398 5.758090 4.578600 2.200786 8 N 2.569036 5.292939 7.454123 2.792511 4.435629 9 N 9.380881 12.744711 13.222442 9.055615 10.254677 10 C 7.280691 5.852785 6.224400 4.118751 2.094457 11 C 6.632489 4.020393 5.361244 3.887190 1.350762 12 C 4.117920 3.021630 5.863485 2.436966 1.454661 13 C 4.066278 2.891626 4.903562 1.414079 2.521436 14 C 2.865935 3.022028 5.904820 2.454401 3.876354 15 C 3.735447 3.827809 5.621995 2.985067 5.097845 16 C 1.752424 4.250685 7.198047 2.955959 4.305705 17 C 1.726651 6.372661 9.578190 5.015597 5.978843 18 C 2.557230 6.387214 8.831877 4.111565 5.405752 19 C 8.219473 11.627084 12.320657 8.020898 9.254682 20 C 4.001357 7.674471 9.533774 4.788182 6.124125 21 C 4.719417 8.773446 10.898423 6.118186 7.129064 22 C 6.096862 10.001048 11.698422 7.005452 8.042267 23 C 6.792505 10.266989 11.278568 6.806560 8.085200 24 C 6.322754 9.350773 9.965977 5.641019 7.213832 25 C 5.005065 8.028118 9.024233 4.501921 6.186169 26 C 5.300607 2.383496 3.638923 2.372069 3.037130 27 C 6.463081 3.636048 2.356599 2.666381 3.694991 28 C 7.631085 4.088917 1.353114 4.054598 4.710029 29 C 7.876980 3.629152 2.361208 4.971081 5.176927 30 C 6.959253 2.352535 3.621478 4.819626 4.727879 31 C 5.639659 1.363874 4.078406 3.702631 3.692333 32 H 8.076146 6.926916 6.854387 4.837405 3.136921 33 H 6.801589 3.417003 5.212522 4.387634 2.140069 34 H 4.143274 4.799888 5.763509 0.978635 3.280781 35 H 2.856712 2.306683 6.252966 3.369908 4.134996 36 H 2.457941 7.282399 10.657099 6.078452 6.900371 37 H 4.441834 8.788106 11.430331 6.623717 7.382860 38 H 6.790934 10.864297 12.748781 8.027834 8.893147 39 H 7.147373 9.786143 9.800668 5.821781 7.534191 40 H 4.951403 7.406421 8.011430 3.648782 5.680787 41 H 6.606835 4.526446 2.591868 2.271070 3.820848 42 H 8.908788 4.516574 2.603458 6.014918 6.145176 43 H 7.395523 2.561558 4.521407 5.787549 5.450588 44 H 4.162907 2.323323 6.193226 3.374610 2.075617 45 H 3.535908 3.856948 6.798168 2.728496 2.050383 46 H 4.234359 4.670224 5.496370 2.654871 5.235646 47 H 3.476049 4.408120 6.598185 3.966253 5.998081 48 H 4.627390 3.487485 4.908131 3.388046 5.300873 6 7 8 9 10 6 N 0.000000 7 N 2.270302 0.000000 8 N 4.516470 6.517342 0.000000 9 N 9.279894 11.405432 7.655338 0.000000 10 C 1.325063 1.363650 5.822983 10.088991 0.000000 11 C 2.213902 1.325890 5.736898 11.450306 2.095656 12 C 2.452930 3.620555 3.404153 10.095420 3.492943 13 C 3.318955 4.464144 2.997658 10.057885 4.328252 14 C 4.647068 5.948445 2.487361 10.082838 5.775772 15 C 5.785542 7.008806 3.187681 10.400124 6.847294 16 C 4.768503 6.488682 1.306266 8.919115 6.046387 17 C 6.112683 8.105113 2.313878 7.779088 7.428576 18 C 5.330165 7.454242 1.386362 6.880201 6.644045 19 C 8.348159 10.526767 6.508310 1.164320 9.239719 20 C 5.725772 7.970980 2.472698 5.406594 6.964136 21 C 6.653317 8.904087 3.747357 4.842207 7.844761 22 C 7.378884 9.637412 4.894858 3.517553 8.469141 23 C 7.294214 9.530208 5.108761 2.596144 8.300382 24 C 6.455437 8.661540 4.266147 3.518784 7.468567 25 C 5.619717 7.845365 2.882118 4.844087 6.760749 26 C 4.036645 4.424884 4.459582 11.399991 4.685004 27 C 4.412341 4.568462 5.221736 11.574686 4.823733 28 C 5.495761 5.143813 6.571814 12.893462 5.666952 29 C 6.187807 5.575814 7.247431 13.984913 6.329027 30 C 5.926997 5.454324 6.724403 13.851555 6.223534 31 C 4.919610 4.895353 5.396150 12.625699 5.448760 32 H 2.103901 2.155376 6.449654 9.817082 1.081608 33 H 3.243083 2.151034 6.224903 12.386348 3.154563 34 H 3.289176 5.114566 1.943938 8.200264 4.455261 35 H 5.118478 6.162213 3.328734 10.977455 6.177921 36 H 6.983314 8.988955 3.357254 7.734298 8.281197 37 H 7.027458 9.220363 4.088315 5.644401 8.236715 38 H 8.214090 10.448280 5.852397 3.500498 9.271111 39 H 6.701583 8.810654 4.903839 3.502946 7.602172 40 H 5.193215 7.326382 2.535383 5.656032 6.316045 41 H 4.210594 4.658071 4.971318 10.773724 4.644791 42 H 7.133655 6.301055 8.319786 14.987307 7.152251 43 H 6.720904 6.105952 7.481925 14.761517 6.983086 44 H 3.280855 3.963065 4.100179 11.016324 4.133097 45 H 2.545851 4.197873 2.792631 9.261433 3.770033 46 H 5.694708 7.062403 3.012300 9.679419 6.748559 47 H 6.685140 7.989968 3.477336 10.573329 7.805554 48 H 6.124611 7.019266 4.196582 11.366290 7.045785 11 12 13 14 15 11 C 0.000000 12 C 2.537753 0.000000 13 C 3.433243 1.562857 0.000000 14 C 4.838970 2.559505 1.576531 0.000000 15 C 5.959063 3.943403 2.582207 1.543049 0.000000 16 C 5.497426 2.990735 2.542043 1.510911 2.493497 17 C 7.262810 4.823193 4.851193 3.934892 4.694749 18 C 6.743232 4.423135 4.305002 3.688840 4.368434 19 C 10.486067 9.017955 8.973527 8.950378 9.297235 20 C 7.471915 5.406287 5.319268 4.953368 5.501703 21 C 8.465608 6.459720 6.572687 6.171885 6.794945 22 C 9.353756 7.540488 7.640565 7.371927 7.913402 23 C 9.362588 7.727390 7.672486 7.571337 7.965695 24 C 8.473751 6.872952 6.632855 6.621240 6.901620 25 C 7.488851 5.671424 5.375006 5.256579 5.589220 26 C 3.366013 2.533834 1.532016 2.554433 3.017650 27 C 3.821535 3.609400 2.547386 3.641732 3.684875 28 C 4.482872 4.751732 3.823333 4.789268 4.674998 29 C 4.765856 5.112292 4.369522 5.146841 5.114582 30 C 4.402619 4.417704 3.863490 4.443154 4.654377 31 C 3.701325 3.127830 2.571814 3.144902 3.634280 32 H 3.139749 4.480338 5.250779 6.680490 7.698012 33 H 1.080490 2.872042 3.647869 4.916625 5.989343 34 H 4.466527 2.680191 1.935970 2.488209 3.090969 35 H 4.932803 2.750055 2.175069 1.092395 2.157781 36 H 8.174895 5.779683 5.909346 4.970583 5.693303 37 H 8.703292 6.618390 6.868075 6.340173 7.071601 38 H 10.189728 8.403932 8.603410 8.302623 8.890211 39 H 8.724607 7.323069 6.968359 7.093962 7.242593 40 H 6.939635 5.177910 4.654666 4.632375 4.821177 41 H 4.127081 3.854294 2.743130 3.884559 3.840394 42 H 5.596455 6.160239 5.453007 6.196647 6.076412 43 H 5.029038 5.094814 4.710430 5.115691 5.364262 44 H 2.719700 1.090349 2.194368 2.818633 4.240174 45 H 3.304810 1.090094 2.184011 2.749386 4.203622 46 H 6.161200 4.254725 2.808771 2.179140 1.092182 47 H 6.900721 4.732398 3.531378 2.177344 1.092957 48 H 5.943798 4.266026 2.849140 2.183208 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.446085 0.000000 18 C 2.240272 1.373203 0.000000 19 C 7.764260 6.628461 5.715882 0.000000 20 C 3.609973 2.541470 1.473678 4.242276 0.000000 21 C 4.740820 3.035089 2.509658 3.726662 1.406871 22 C 5.999261 4.416019 3.784191 2.458804 2.431276 23 C 6.349012 5.221580 4.284064 1.431825 2.810451 24 C 5.561500 4.957694 3.775738 2.458802 2.431489 25 C 4.175067 3.775318 2.495687 3.727587 1.406213 26 C 3.889865 6.286308 5.796442 10.344088 6.805930 27 C 4.901125 7.280734 6.598156 10.583855 7.417220 28 C 6.155753 8.573395 7.951581 11.923039 8.798720 29 C 6.608356 9.034704 8.599930 12.974824 9.598200 30 C 5.900782 8.261278 8.008494 12.790538 9.142501 31 C 4.557842 6.898525 6.653679 11.544286 7.810692 32 H 6.836694 8.040824 7.167285 9.060796 7.281089 33 H 5.769998 7.659844 7.278491 11.391408 8.155272 34 H 2.451114 4.215795 3.200507 7.137577 3.810779 35 H 2.123274 4.280730 4.347716 9.831423 5.720194 36 H 3.504283 1.079795 2.215872 6.623450 2.944689 37 H 4.848556 2.745737 2.735124 4.590793 2.165794 38 H 6.886113 5.076788 4.656455 2.681568 3.413484 39 H 6.201042 5.896369 4.644266 2.681843 3.413818 40 H 3.796950 4.048387 2.697431 4.599606 2.155427 41 H 4.922680 7.183344 6.325614 9.826063 6.958486 42 H 7.671538 10.100171 9.675421 13.992857 10.667922 43 H 6.543282 8.818976 8.707280 13.682273 9.916320 44 H 3.388270 5.158038 5.029559 9.921918 6.155130 45 H 2.580795 3.966816 3.576624 8.170998 4.520544 46 H 2.782868 4.824085 4.216112 8.613702 5.114131 47 H 2.696826 4.496340 4.407697 9.461266 5.596400 48 H 3.448084 5.727703 5.425755 10.279254 6.551639 21 22 23 24 25 21 C 0.000000 22 C 1.387729 0.000000 23 C 2.417915 1.406396 0.000000 24 C 2.795294 2.432436 1.405281 0.000000 25 C 2.420076 2.795435 2.418015 1.388880 0.000000 26 C 8.087094 9.130095 9.082364 7.965597 6.752390 27 C 8.757369 9.667611 9.420518 8.190565 7.102816 28 C 10.142223 11.053562 10.783025 9.531515 8.467225 29 C 10.905628 11.916494 11.772285 10.575261 9.429693 30 C 10.384591 11.494958 11.513496 10.411020 9.176823 31 C 9.027419 10.160704 10.239637 9.189018 7.923807 32 H 8.074501 8.534733 8.261388 7.480515 6.959817 33 H 9.171947 10.145817 10.216839 9.315434 8.250377 34 H 5.148388 6.042224 5.884143 4.757637 3.564333 35 H 6.828002 8.099767 8.429161 7.566289 6.188382 36 H 2.935242 4.259769 5.288579 5.300947 4.302034 37 H 1.084402 2.134168 3.394749 3.879481 3.408233 38 H 2.148479 1.084262 2.162286 3.414902 3.879676 39 H 3.879707 3.415148 2.161265 1.084417 2.149740 40 H 3.401928 3.878721 3.399517 2.143433 1.083305 41 H 8.315994 9.111889 8.733487 7.451696 6.465279 42 H 11.982310 12.982531 12.809775 11.592279 10.468228 43 H 11.112121 12.274746 12.376498 11.319965 10.053010 44 H 7.129938 8.290465 8.601020 7.815295 6.574993 45 H 5.473632 6.572231 6.863053 6.131589 4.939739 46 H 6.472664 7.462711 7.345226 6.186020 4.953919 47 H 6.794421 7.953885 8.114593 7.149188 5.834984 48 H 7.859698 8.965737 8.969863 7.854883 6.570024 26 27 28 29 30 26 C 0.000000 27 C 1.399561 0.000000 28 C 2.414874 1.389119 0.000000 29 C 2.837557 2.436863 1.388749 0.000000 30 C 2.453180 2.794227 2.386430 1.394476 0.000000 31 C 1.399384 2.384067 2.725331 2.400201 1.388046 32 H 5.648170 5.644321 6.459235 7.212676 7.216576 33 H 3.240391 3.801461 4.218536 4.190403 3.677132 34 H 3.210678 3.628740 5.016246 5.902285 5.657688 35 H 2.779444 4.058751 5.016779 5.077016 4.122802 36 H 7.339513 8.356062 9.643460 10.074044 9.256024 37 H 8.394023 9.204556 10.576019 11.226297 10.581445 38 H 10.109774 10.692964 12.081208 12.914733 12.446955 39 H 8.182909 8.223550 9.511395 10.647491 10.624805 40 H 5.929925 6.163887 7.506136 8.517886 8.357158 41 H 2.152281 1.081691 2.147872 3.409370 3.875765 42 H 3.921099 3.412645 2.151220 1.083754 2.167678 43 H 3.419293 3.877625 3.384459 2.167662 1.083969 44 H 2.763357 4.020746 4.963517 5.022952 4.082591 45 H 3.476390 4.508284 5.735982 6.163127 5.456070 46 H 3.343489 3.674950 4.752634 5.457659 5.239588 47 H 4.026779 4.747172 5.657265 5.978609 5.423079 48 H 2.687482 3.214350 3.947957 4.255160 3.864791 31 32 33 34 35 31 C 0.000000 32 H 6.481817 0.000000 33 H 3.160276 4.169415 0.000000 34 H 4.452845 5.085435 5.046883 0.000000 35 H 2.851430 7.158113 4.802478 3.490902 0.000000 36 H 7.895629 8.846650 8.573817 5.257429 5.224053 37 H 9.201739 8.532795 9.341063 5.680437 6.844239 38 H 11.096756 9.296675 10.982875 7.066891 8.968329 39 H 9.479141 7.524455 9.595545 5.037418 8.101214 40 H 7.162895 6.577518 7.667925 2.772493 5.646817 41 H 3.373526 5.321720 4.367686 3.193310 4.540513 42 H 3.394322 7.990663 4.955039 6.955789 6.083261 43 H 2.138648 7.997664 4.152048 6.577457 4.593262 44 H 2.831925 5.172568 2.673347 3.656111 2.564335 45 H 4.124661 4.623672 3.787081 2.567632 3.041094 46 H 4.264827 7.492239 6.346490 2.673880 3.066841 47 H 4.446115 8.655945 6.894474 3.899049 2.514871 48 H 3.082608 7.937749 5.820993 3.765739 2.478571 36 37 38 39 40 36 H 0.000000 37 H 2.311150 0.000000 38 H 4.716817 2.456992 0.000000 39 H 6.315067 4.963868 4.311161 0.000000 40 H 4.776187 4.305693 4.962971 2.471848 0.000000 41 H 8.259784 8.873284 10.159019 7.382609 5.480957 42 H 11.135532 12.308643 13.986145 11.623575 9.536362 43 H 9.764631 11.226043 13.195498 11.586210 9.275342 44 H 6.047731 7.147312 9.100386 8.325266 6.128449 45 H 4.871457 5.585311 7.394213 6.693539 4.618647 46 H 5.834444 6.906382 8.485917 6.411761 4.079378 47 H 5.386746 6.977562 8.880009 7.568648 5.184099 48 H 6.722740 8.138010 9.953008 8.119960 5.736492 41 42 43 44 45 41 H 0.000000 42 H 4.293507 0.000000 43 H 4.959281 2.527141 0.000000 44 H 4.507780 6.023676 4.557559 0.000000 45 H 4.587953 7.222164 6.105451 1.770626 0.000000 46 H 3.520417 6.410158 6.071490 4.785601 4.436709 47 H 4.919329 6.890447 5.999870 4.917975 4.848504 48 H 3.579226 5.149647 4.557797 4.433180 4.762448 46 47 48 46 H 0.000000 47 H 1.774616 0.000000 48 H 1.774555 1.770071 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): 0.2268448 0.0712295 0.0648283 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 3103.1073905306 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000651 -0.000105 0.000441 Rot= 1.000000 0.000013 0.000001 0.000024 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1110 313. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3685 3682. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423193 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000010720 0.000054367 0.000032190 2 9 0.000000820 0.000000295 -0.000025333 3 9 0.000044898 -0.000015738 -0.000028370 4 8 0.000015935 -0.000003646 -0.000040568 5 7 -0.000008421 0.000069730 -0.000020268 6 7 0.000013135 0.000000308 0.000001872 7 7 0.000045074 0.000024600 -0.000007298 8 7 -0.000046803 0.000032017 0.000018381 9 7 -0.000000645 -0.000063623 -0.000034676 10 6 -0.000014336 -0.000026637 0.000012493 11 6 -0.000025090 -0.000058069 0.000021254 12 6 -0.000016572 -0.000055884 0.000013338 13 6 -0.000054286 0.000028322 -0.000034689 14 6 -0.000010556 -0.000006671 -0.000004175 15 6 0.000006795 0.000013461 0.000010668 16 6 0.000092718 -0.000080267 -0.000019770 17 6 -0.000013427 -0.000034460 -0.000056758 18 6 0.000034259 0.000011130 0.000034905 19 6 0.000010950 0.000109001 0.000080553 20 6 0.000008513 0.000003232 -0.000020672 21 6 0.000007010 0.000002097 -0.000037843 22 6 0.000036989 -0.000025751 0.000001960 23 6 -0.000007530 -0.000047827 -0.000035534 24 6 -0.000003769 -0.000016746 0.000023950 25 6 -0.000048053 0.000031107 0.000016155 26 6 -0.000006733 -0.000019608 0.000019024 27 6 0.000006578 0.000001090 -0.000007397 28 6 -0.000062167 0.000018604 0.000053698 29 6 0.000021684 -0.000012710 -0.000013510 30 6 0.000004000 -0.000002689 0.000003178 31 6 -0.000013331 0.000012961 0.000045366 32 1 0.000011124 0.000003343 -0.000002033 33 1 -0.000013615 0.000005621 -0.000001336 34 1 -0.000001271 0.000008799 0.000000664 35 1 0.000003494 0.000029847 -0.000000684 36 1 -0.000007710 0.000003368 0.000003649 37 1 -0.000005843 -0.000000250 0.000002352 38 1 0.000006977 -0.000005946 -0.000000715 39 1 -0.000005909 -0.000001790 0.000004414 40 1 -0.000004447 0.000003156 -0.000011048 41 1 0.000008424 -0.000008863 -0.000002546 42 1 -0.000004444 0.000004087 -0.000004226 43 1 -0.000003692 0.000005305 -0.000002655 44 1 0.000017832 0.000016150 -0.000012177 45 1 0.000012722 0.000005890 0.000018534 46 1 0.000004480 -0.000008001 -0.000000902 47 1 -0.000019119 -0.000010841 0.000005220 48 1 -0.000005921 0.000008129 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109001 RMS 0.000027588 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 0.000103306 RMS 0.000017317 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= -2.59D-07 DEPred=-5.53D-07 R= 4.68D-01 Trust test= 4.68D-01 RLast= 7.10D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00157 0.00232 0.00359 0.00674 0.00868 Eigenvalues --- 0.00905 0.01078 0.01212 0.01528 0.01566 Eigenvalues --- 0.01738 0.01797 0.01928 0.02010 0.02022 Eigenvalues --- 0.02084 0.02092 0.02119 0.02127 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02300 0.02397 0.02442 0.02489 0.02822 Eigenvalues --- 0.03227 0.04357 0.04421 0.05039 0.05389 Eigenvalues --- 0.05492 0.05564 0.05855 0.06044 0.06523 Eigenvalues --- 0.07125 0.08027 0.08379 0.09704 0.12735 Eigenvalues --- 0.15598 0.15838 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16021 0.16112 0.16848 0.17793 Eigenvalues --- 0.18309 0.19100 0.20358 0.22026 0.22046 Eigenvalues --- 0.22398 0.22824 0.23054 0.23497 0.23720 Eigenvalues --- 0.23813 0.24344 0.24612 0.24889 0.24950 Eigenvalues --- 0.25001 0.25007 0.25043 0.25734 0.26234 Eigenvalues --- 0.26835 0.28157 0.28210 0.28602 0.29295 Eigenvalues --- 0.29983 0.31768 0.32082 0.34320 0.34365 Eigenvalues --- 0.34504 0.34556 0.34842 0.35029 0.35225 Eigenvalues --- 0.35297 0.35365 0.35388 0.35429 0.35474 Eigenvalues --- 0.35562 0.35709 0.35811 0.35935 0.36072 Eigenvalues --- 0.36984 0.38116 0.40584 0.41143 0.41867 Eigenvalues --- 0.42438 0.42692 0.44517 0.44801 0.45293 Eigenvalues --- 0.46038 0.46116 0.46278 0.46368 0.46708 Eigenvalues --- 0.47138 0.47519 0.48430 0.49430 0.50619 Eigenvalues --- 0.51316 0.52013 0.52747 0.54338 0.58445 Eigenvalues --- 0.61768 0.63635 1.25167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.76190316D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58791 0.29514 0.05918 0.02636 0.03140 Iteration 1 RMS(Cart)= 0.00096472 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31160 0.00002 0.00005 0.00001 0.00006 3.31166 R2 3.26290 -0.00002 0.00003 -0.00009 -0.00006 3.26283 R3 2.57735 -0.00001 0.00000 -0.00004 -0.00004 2.57731 R4 2.55701 0.00006 0.00000 0.00009 0.00009 2.55710 R5 2.67222 0.00000 -0.00005 0.00014 0.00008 2.67231 R6 1.84935 0.00000 0.00006 -0.00010 -0.00004 1.84931 R7 2.57356 0.00001 0.00002 0.00000 0.00002 2.57358 R8 2.55257 -0.00004 -0.00002 -0.00005 -0.00007 2.55250 R9 2.74891 0.00001 -0.00005 0.00010 0.00005 2.74896 R10 2.50401 -0.00001 0.00000 -0.00002 -0.00002 2.50399 R11 2.57692 0.00001 -0.00004 0.00009 0.00004 2.57697 R12 2.50557 0.00004 0.00000 0.00007 0.00007 2.50564 R13 2.46849 -0.00002 -0.00006 0.00004 -0.00002 2.46847 R14 2.61984 0.00001 0.00000 0.00002 0.00002 2.61986 R15 2.20025 0.00000 -0.00003 0.00005 0.00002 2.20027 R16 2.04394 0.00001 0.00002 -0.00002 0.00000 2.04395 R17 2.04183 0.00001 0.00003 -0.00003 0.00000 2.04183 R18 2.95337 0.00001 -0.00001 0.00004 0.00003 2.95340 R19 2.06046 0.00000 0.00005 -0.00008 -0.00002 2.06044 R20 2.05998 0.00001 0.00004 -0.00004 0.00000 2.05998 R21 2.97921 -0.00002 -0.00016 0.00014 -0.00002 2.97920 R22 2.89509 -0.00004 -0.00003 -0.00003 -0.00007 2.89503 R23 2.91594 -0.00001 0.00003 -0.00005 -0.00002 2.91592 R24 2.85521 0.00001 0.00001 0.00000 0.00001 2.85522 R25 2.06433 0.00001 0.00006 -0.00005 0.00000 2.06433 R26 2.06392 0.00001 0.00004 -0.00004 0.00000 2.06393 R27 2.06539 0.00002 0.00005 -0.00004 0.00001 2.06540 R28 2.06415 0.00000 0.00004 -0.00006 -0.00002 2.06413 R29 2.59498 0.00001 0.00000 0.00001 0.00001 2.59498 R30 2.04052 0.00001 0.00003 -0.00003 0.00000 2.04051 R31 2.78485 -0.00001 -0.00002 0.00002 0.00000 2.78485 R32 2.70576 0.00002 0.00005 -0.00006 0.00000 2.70575 R33 2.65860 -0.00001 -0.00003 0.00003 0.00000 2.65860 R34 2.65736 -0.00004 -0.00005 0.00002 -0.00004 2.65732 R35 2.62243 0.00004 0.00002 0.00003 0.00005 2.62247 R36 2.04922 0.00001 0.00004 -0.00006 -0.00001 2.04921 R37 2.65770 -0.00003 -0.00004 0.00001 -0.00003 2.65767 R38 2.04896 0.00000 0.00003 -0.00005 -0.00002 2.04894 R39 2.65560 -0.00001 -0.00002 0.00002 -0.00001 2.65559 R40 2.62460 0.00004 0.00002 0.00002 0.00004 2.62465 R41 2.04925 -0.00001 0.00002 -0.00004 -0.00003 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04715 R43 2.64479 0.00001 0.00000 0.00002 0.00002 2.64481 R44 2.64445 0.00001 0.00002 -0.00004 -0.00002 2.64444 R45 2.62505 -0.00002 -0.00001 -0.00003 -0.00004 2.62502 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62435 -0.00001 -0.00002 0.00002 -0.00001 2.62435 R48 2.63518 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04800 0.00000 0.00001 -0.00001 0.00000 2.04800 R50 2.62303 0.00002 0.00000 0.00003 0.00003 2.62306 R51 2.04840 0.00001 0.00003 -0.00004 -0.00001 2.04840 A1 1.55940 -0.00001 -0.00001 -0.00003 -0.00003 1.55936 A2 1.86049 -0.00001 -0.00009 0.00017 0.00008 1.86057 A3 1.90941 0.00001 -0.00002 0.00004 0.00002 1.90942 A4 2.11347 -0.00001 -0.00006 0.00000 -0.00006 2.11341 A5 2.26018 0.00000 0.00007 -0.00004 0.00003 2.26021 A6 1.78758 0.00000 0.00001 -0.00001 0.00000 1.78758 A7 1.78658 -0.00001 0.00002 -0.00005 -0.00003 1.78655 A8 1.96482 0.00001 0.00004 -0.00002 0.00001 1.96484 A9 2.01069 0.00000 -0.00001 0.00002 0.00000 2.01069 A10 2.12182 0.00001 0.00002 0.00000 0.00002 2.12184 A11 2.15065 -0.00001 -0.00001 -0.00002 -0.00003 2.15062 A12 1.93053 0.00001 0.00000 0.00000 0.00001 1.93053 A13 2.14598 -0.00001 0.00007 -0.00014 -0.00007 2.14591 A14 2.20663 0.00000 -0.00007 0.00013 0.00006 2.20669 A15 1.97760 0.00002 -0.00005 0.00005 0.00001 1.97761 A16 1.89260 -0.00002 0.00005 -0.00020 -0.00015 1.89245 A17 1.85844 -0.00001 -0.00015 0.00015 0.00000 1.85844 A18 1.92556 0.00000 0.00008 -0.00011 -0.00003 1.92553 A19 1.91166 0.00001 -0.00001 0.00014 0.00012 1.91178 A20 1.89531 0.00001 0.00008 -0.00002 0.00005 1.89536 A21 1.91624 0.00001 -0.00005 0.00007 0.00002 1.91626 A22 1.92322 0.00001 -0.00003 0.00012 0.00009 1.92331 A23 1.87070 -0.00004 -0.00013 0.00002 -0.00011 1.87059 A24 1.90644 -0.00002 0.00001 -0.00008 -0.00007 1.90637 A25 1.91829 0.00002 0.00013 -0.00014 -0.00001 1.91828 A26 1.92879 0.00002 0.00006 0.00001 0.00008 1.92887 A27 1.95006 0.00001 0.00002 0.00007 0.00009 1.95016 A28 1.93426 0.00001 0.00004 0.00003 0.00007 1.93433 A29 1.88123 -0.00002 -0.00007 -0.00006 -0.00013 1.88109 A30 1.91050 -0.00002 -0.00012 0.00014 0.00002 1.91052 A31 1.89743 0.00001 0.00005 -0.00003 0.00002 1.89745 A32 1.88879 0.00000 0.00008 -0.00016 -0.00008 1.88871 A33 1.92681 0.00001 -0.00008 0.00016 0.00008 1.92690 A34 1.92354 0.00000 0.00006 -0.00010 -0.00003 1.92350 A35 1.93231 -0.00001 0.00003 -0.00010 -0.00007 1.93224 A36 1.89559 0.00000 -0.00001 0.00002 0.00000 1.89559 A37 1.89632 0.00000 -0.00002 0.00006 0.00004 1.89636 A38 1.88832 0.00000 0.00002 -0.00005 -0.00002 1.88829 A39 1.98025 0.00000 -0.00001 0.00002 0.00000 1.98025 A40 2.14127 -0.00007 -0.00005 -0.00019 -0.00025 2.14102 A41 2.16130 0.00008 0.00007 0.00018 0.00025 2.16155 A42 1.93122 0.00002 0.00000 0.00007 0.00007 1.93129 A43 2.10364 -0.00001 0.00004 -0.00010 -0.00006 2.10357 A44 2.24808 0.00000 -0.00003 0.00004 0.00001 2.24809 A45 1.98901 -0.00002 -0.00001 -0.00004 -0.00005 1.98896 A46 2.08804 0.00001 -0.00002 0.00006 0.00004 2.08807 A47 2.20607 0.00001 0.00003 -0.00001 0.00002 2.20608 A48 2.11515 0.00002 0.00002 0.00001 0.00003 2.11518 A49 2.09634 0.00000 0.00000 0.00002 0.00002 2.09636 A50 2.07169 -0.00002 -0.00002 -0.00003 -0.00005 2.07164 A51 2.11034 0.00001 0.00001 0.00002 0.00003 2.11037 A52 2.09812 -0.00001 -0.00004 0.00004 0.00000 2.09812 A53 2.07459 -0.00001 0.00003 -0.00005 -0.00002 2.07457 A54 2.09170 0.00001 0.00004 -0.00004 0.00000 2.09170 A55 2.09819 0.00000 0.00003 -0.00002 0.00000 2.09820 A56 2.09326 -0.00001 -0.00006 0.00006 0.00000 2.09326 A57 2.09552 -0.00001 0.00002 -0.00003 -0.00001 2.09551 A58 2.09688 0.00003 0.00005 -0.00003 0.00002 2.09690 A59 2.09078 -0.00002 -0.00007 0.00006 -0.00001 2.09076 A60 2.09180 0.00001 0.00005 -0.00006 0.00000 2.09180 A61 2.09303 -0.00001 -0.00006 0.00006 0.00000 2.09303 A62 2.09835 0.00000 0.00001 -0.00001 0.00000 2.09835 A63 2.11003 0.00001 -0.00001 0.00005 0.00003 2.11007 A64 2.08364 -0.00001 -0.00002 -0.00001 -0.00003 2.08361 A65 2.08949 0.00000 0.00003 -0.00004 -0.00001 2.08948 A66 2.10498 -0.00006 -0.00006 -0.00002 -0.00007 2.10490 A67 2.13943 0.00006 0.00004 0.00003 0.00007 2.13950 A68 2.03872 0.00000 0.00002 -0.00002 0.00000 2.03872 A69 2.09411 0.00001 -0.00001 0.00002 0.00001 2.09412 A70 2.09043 0.00000 0.00000 0.00004 0.00004 2.09047 A71 2.09864 -0.00001 0.00002 -0.00007 -0.00005 2.09860 A72 2.06798 -0.00001 0.00000 -0.00003 -0.00002 2.06795 A73 2.07503 0.00000 -0.00003 0.00004 0.00001 2.07505 A74 2.14017 0.00001 0.00002 -0.00001 0.00001 2.14018 A75 2.06052 -0.00001 -0.00002 0.00000 -0.00002 2.06050 A76 2.10191 0.00001 0.00001 0.00002 0.00004 2.10194 A77 2.12076 0.00000 0.00001 -0.00002 -0.00001 2.12074 A78 2.08077 0.00001 0.00002 0.00000 0.00003 2.08079 A79 2.12043 -0.00001 0.00001 -0.00004 -0.00003 2.12039 A80 2.08199 0.00000 -0.00003 0.00004 0.00001 2.08200 A81 2.08055 0.00004 0.00005 -0.00001 0.00004 2.08059 A82 2.05056 -0.00001 -0.00001 0.00000 -0.00001 2.05055 A83 2.15208 -0.00002 -0.00004 0.00001 -0.00003 2.15205 A84 3.14051 0.00008 0.00069 0.00027 0.00096 3.14147 A85 3.14034 0.00010 0.00122 0.00064 0.00186 3.14220 D1 0.00173 -0.00003 -0.00020 -0.00064 -0.00085 0.00088 D2 3.11515 -0.00002 -0.00007 -0.00054 -0.00060 3.11455 D3 0.00540 0.00003 0.00022 0.00062 0.00084 0.00624 D4 -3.11430 0.00001 0.00010 0.00012 0.00022 -3.11408 D5 1.27668 -0.00001 -0.00040 0.00014 -0.00026 1.27642 D6 -0.82388 0.00000 -0.00036 0.00011 -0.00025 -0.82413 D7 -2.92350 0.00000 -0.00034 0.00002 -0.00032 -2.92382 D8 0.00002 0.00000 0.00008 -0.00008 0.00000 0.00002 D9 3.12573 0.00000 -0.00034 0.00010 -0.00024 3.12549 D10 -0.00063 0.00000 -0.00006 0.00004 -0.00002 -0.00065 D11 -3.13170 0.00000 -0.00008 0.00022 0.00015 -3.13155 D12 -3.12459 0.00001 0.00041 -0.00016 0.00024 -3.12435 D13 0.02752 0.00001 0.00039 0.00002 0.00042 0.02794 D14 -1.53708 0.00000 -0.00081 0.00079 -0.00003 -1.53711 D15 2.60209 0.00000 -0.00092 0.00104 0.00012 2.60220 D16 0.56549 0.00001 -0.00096 0.00109 0.00013 0.56563 D17 1.58509 -0.00001 -0.00133 0.00101 -0.00032 1.58477 D18 -0.55892 0.00000 -0.00144 0.00126 -0.00017 -0.55910 D19 -2.59552 0.00001 -0.00147 0.00131 -0.00016 -2.59568 D20 0.00059 0.00000 -0.00007 0.00010 0.00003 0.00062 D21 3.13449 0.00000 -0.00006 0.00006 0.00001 3.13450 D22 -0.00096 0.00000 0.00003 -0.00007 -0.00004 -0.00100 D23 -3.13472 0.00000 0.00002 -0.00004 -0.00002 -3.13473 D24 0.00091 0.00000 0.00002 0.00002 0.00004 0.00095 D25 3.13153 0.00000 0.00003 -0.00018 -0.00014 3.13139 D26 -0.00838 0.00002 0.00012 0.00048 0.00060 -0.00777 D27 -3.12143 0.00001 -0.00001 0.00038 0.00037 -3.12107 D28 0.01282 0.00000 0.00005 0.00002 0.00007 0.01289 D29 -3.14086 0.00000 -0.00002 -0.00015 -0.00017 -3.14104 D30 0.94374 -0.00001 -0.00070 0.00105 0.00035 0.94410 D31 3.05445 0.00000 -0.00076 0.00119 0.00043 3.05489 D32 -1.10987 0.00002 -0.00059 0.00107 0.00048 -1.10939 D33 3.06943 -0.00002 -0.00060 0.00074 0.00014 3.06957 D34 -1.10305 -0.00001 -0.00067 0.00089 0.00022 -1.10283 D35 1.01582 0.00001 -0.00050 0.00077 0.00027 1.01609 D36 -1.12838 -0.00001 -0.00047 0.00073 0.00026 -1.12811 D37 0.98233 0.00000 -0.00053 0.00088 0.00035 0.98268 D38 3.10120 0.00002 -0.00036 0.00076 0.00039 3.10159 D39 -1.06196 0.00001 0.00003 -0.00039 -0.00036 -1.06232 D40 1.07378 0.00001 -0.00008 -0.00014 -0.00021 1.07356 D41 3.13764 0.00001 0.00001 -0.00036 -0.00035 3.13729 D42 3.11477 0.00001 0.00011 -0.00051 -0.00040 3.11438 D43 -1.03267 0.00000 0.00000 -0.00025 -0.00025 -1.03293 D44 1.03120 0.00000 0.00008 -0.00047 -0.00039 1.03080 D45 1.00229 -0.00002 -0.00011 -0.00028 -0.00039 1.00190 D46 3.13803 -0.00002 -0.00021 -0.00003 -0.00025 3.13778 D47 -1.08129 -0.00002 -0.00013 -0.00025 -0.00038 -1.08167 D48 -0.00779 0.00000 -0.00017 0.00000 -0.00017 -0.00796 D49 -3.13769 0.00000 -0.00013 0.00013 -0.00001 -3.13770 D50 2.07390 0.00000 -0.00024 0.00002 -0.00022 2.07369 D51 -1.05600 0.00000 -0.00020 0.00015 -0.00005 -1.05605 D52 -2.10385 -0.00001 -0.00010 -0.00016 -0.00026 -2.10411 D53 1.04943 0.00000 -0.00006 -0.00004 -0.00009 1.04934 D54 1.01161 0.00001 -0.00022 0.00006 -0.00016 1.01145 D55 3.10565 0.00001 -0.00025 0.00013 -0.00012 3.10553 D56 -1.08903 0.00001 -0.00016 -0.00006 -0.00022 -1.08924 D57 -1.13768 -0.00001 -0.00021 -0.00012 -0.00033 -1.13801 D58 0.95636 0.00000 -0.00024 -0.00005 -0.00029 0.95607 D59 3.04487 -0.00001 -0.00015 -0.00024 -0.00039 3.04448 D60 3.08559 0.00000 -0.00026 0.00001 -0.00026 3.08533 D61 -1.10356 0.00000 -0.00029 0.00008 -0.00022 -1.10378 D62 0.98495 -0.00001 -0.00020 -0.00011 -0.00031 0.98464 D63 2.35863 -0.00001 0.00041 -0.00012 0.00028 2.35892 D64 -0.81406 0.00000 0.00056 -0.00001 0.00055 -0.81351 D65 -1.76593 0.00000 0.00038 0.00008 0.00047 -1.76547 D66 1.34455 0.00001 0.00053 0.00020 0.00073 1.34529 D67 0.29937 0.00000 0.00042 0.00003 0.00045 0.29982 D68 -2.87333 0.00001 0.00057 0.00015 0.00072 -2.87261 D69 -0.01125 -0.00003 -0.00020 -0.00050 -0.00070 -0.01195 D70 -3.13978 -0.00002 -0.00012 -0.00032 -0.00044 -3.14023 D71 3.10613 0.00000 -0.00007 0.00006 -0.00001 3.10612 D72 -0.02240 0.00001 0.00001 0.00024 0.00025 -0.02215 D73 2.88138 0.00001 -0.00044 0.00108 0.00064 2.88203 D74 -0.26200 0.00001 -0.00045 0.00107 0.00063 -0.26137 D75 -0.27394 0.00000 -0.00052 0.00089 0.00037 -0.27357 D76 2.86587 0.00000 -0.00053 0.00088 0.00036 2.86622 D77 3.13056 0.00000 -0.00005 0.00009 0.00004 3.13060 D78 -0.02854 0.00000 -0.00011 0.00020 0.00009 -0.02845 D79 -0.00928 0.00000 -0.00004 0.00010 0.00006 -0.00922 D80 3.11481 0.00000 -0.00010 0.00021 0.00011 3.11492 D81 -3.13362 0.00000 0.00005 -0.00007 -0.00002 -3.13364 D82 -0.00081 0.00000 0.00009 -0.00014 -0.00004 -0.00086 D83 0.00623 0.00000 0.00004 -0.00008 -0.00004 0.00619 D84 3.13904 0.00000 0.00009 -0.00015 -0.00006 3.13898 D85 0.00604 0.00000 0.00003 -0.00002 0.00000 0.00604 D86 3.13871 0.00000 -0.00001 -0.00001 -0.00002 3.13869 D87 -3.11828 0.00000 0.00009 -0.00013 -0.00004 -3.11833 D88 0.01439 0.00000 0.00005 -0.00012 -0.00007 0.01432 D89 3.13882 -0.00001 -0.00003 -0.00011 -0.00014 3.13868 D90 0.00036 0.00000 -0.00001 -0.00007 -0.00008 0.00028 D91 0.00612 0.00000 0.00001 -0.00013 -0.00012 0.00600 D92 -3.13234 0.00000 0.00003 -0.00009 -0.00006 -3.13239 D93 3.14137 0.00001 0.00003 0.00014 0.00016 3.14154 D94 0.00347 0.00000 -0.00001 0.00010 0.00009 0.00356 D95 -0.00335 0.00000 0.00001 0.00010 0.00010 -0.00325 D96 -3.14126 0.00000 -0.00003 0.00006 0.00003 -3.14123 D97 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D98 -3.13279 0.00000 -0.00007 0.00005 -0.00002 -3.13281 D99 3.13789 0.00000 0.00002 0.00001 0.00003 3.13792 D100 0.00511 0.00000 -0.00003 0.00008 0.00005 0.00516 D101 -3.13041 0.00000 0.00003 0.00008 0.00012 -3.13030 D102 0.01194 0.00000 -0.00006 0.00024 0.00018 0.01211 D103 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00010 D104 -3.14069 0.00000 -0.00010 0.00013 0.00002 -3.14067 D105 -0.00819 -0.00001 -0.00010 -0.00016 -0.00026 -0.00845 D106 3.13102 0.00000 -0.00005 -0.00001 -0.00006 3.13096 D107 -3.13851 0.00000 -0.00006 -0.00004 -0.00010 -3.13861 D108 0.00070 0.00000 -0.00001 0.00011 0.00010 0.00080 D109 3.14081 0.00000 0.00000 -0.00002 -0.00002 3.14079 D110 -0.00090 0.00000 0.00004 -0.00009 -0.00006 -0.00095 D111 -0.00155 0.00000 0.00010 -0.00018 -0.00008 -0.00163 D112 3.13994 0.00000 0.00013 -0.00025 -0.00012 3.13981 D113 -3.14091 0.00000 -0.00002 0.00007 0.00006 -3.14086 D114 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D115 0.00079 0.00000 -0.00005 0.00014 0.00009 0.00089 D116 -3.14087 0.00000 -0.00003 0.00007 0.00005 -3.14082 D117 0.00005 0.00000 0.00003 -0.00007 -0.00003 0.00001 D118 -3.14101 0.00000 0.00005 -0.00007 -0.00002 -3.14103 D119 -3.14148 0.00000 0.00001 0.00000 0.00001 -3.14147 D120 0.00065 0.00000 0.00002 0.00000 0.00002 0.00068 D121 3.13845 0.00000 0.00004 0.00009 0.00013 3.13858 D122 -0.00080 0.00000 -0.00001 -0.00006 -0.00006 -0.00087 D123 -0.00367 0.00000 0.00003 0.00009 0.00012 -0.00355 D124 3.14026 0.00000 -0.00002 -0.00006 -0.00008 3.14019 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004703 0.000006 NO RMS Displacement 0.000965 0.000004 NO Predicted change in Energy=-2.769293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977667 7.979686 6.708703 2 9 0 -1.989868 10.824558 2.786034 3 9 0 2.389180 9.337905 -0.082752 4 8 0 1.104808 8.426890 4.471361 5 7 0 1.120146 11.247317 5.076011 6 7 0 2.164913 10.973445 5.905570 7 7 0 2.659312 12.732794 4.558501 8 7 0 -0.490628 7.368875 6.504699 9 7 0 3.757067 4.163104 12.007782 10 6 0 3.055732 11.889142 5.553843 11 6 0 1.437714 12.295490 4.285473 12 6 0 -0.095570 10.449217 5.110439 13 6 0 -0.041599 9.199433 4.173582 14 6 0 -1.346428 8.339079 4.380062 15 6 0 -1.371227 7.106798 3.451714 16 6 0 -1.471690 7.889454 5.817079 17 6 0 -2.190676 7.268570 8.071115 18 6 0 -0.870320 7.016258 7.790591 19 6 0 2.973940 4.648213 11.295709 20 6 0 0.117972 6.414179 8.703006 21 6 0 -0.125035 6.327824 10.086038 22 6 0 0.804056 5.747991 10.938354 23 6 0 2.010489 5.244177 10.420092 24 6 0 2.268505 5.331157 9.041445 25 6 0 1.329644 5.910395 8.197600 26 6 0 0.081067 9.646834 2.713529 27 6 0 1.194683 9.282770 1.947945 28 6 0 1.299228 9.706777 0.629276 29 6 0 0.331365 10.491648 0.016228 30 6 0 -0.784186 10.862447 0.766313 31 6 0 -0.886074 10.438496 2.084114 32 1 0 4.021414 11.954602 6.036598 33 1 0 0.759992 12.702787 3.549087 34 1 0 0.927925 7.981428 5.324568 35 1 0 -2.204520 8.972734 4.144495 36 1 0 -2.741310 7.062899 8.976905 37 1 0 -1.040249 6.730765 10.505485 38 1 0 0.606312 5.689810 12.002833 39 1 0 3.197901 4.943062 8.639529 40 1 0 1.527206 5.968948 7.134072 41 1 0 1.971192 8.670619 2.386550 42 1 0 0.448806 10.801905 -1.015505 43 1 0 -1.573250 11.473546 0.343327 44 1 0 -0.935845 11.089244 4.840002 45 1 0 -0.223688 10.125258 6.143368 46 1 0 -0.492455 6.481813 3.624968 47 1 0 -2.266790 6.509523 3.640911 48 1 0 -1.380857 7.413145 2.403307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945339 0.000000 3 F 8.761944 5.442070 0.000000 4 O 4.676782 4.262178 4.818662 0.000000 5 N 5.489552 3.885217 5.645275 2.884553 0.000000 6 N 6.004478 5.197680 6.211706 3.108975 1.361878 7 N 7.680556 5.328966 5.756690 4.578744 2.200793 8 N 2.569060 5.293197 7.454185 2.792717 4.435996 9 N 9.381001 12.745308 13.222355 9.056047 10.256163 10 C 7.281446 5.852536 6.222885 4.118867 2.094458 11 C 6.632782 4.019984 5.360409 3.887345 1.350727 12 C 4.118193 3.021937 5.863295 2.437034 1.454688 13 C 4.066340 2.891725 4.903492 1.414123 2.521480 14 C 2.865776 3.022011 5.905009 2.454507 3.876363 15 C 3.735044 3.827217 5.622361 2.985476 5.097958 16 C 1.752456 4.250950 7.198078 2.956033 4.306048 17 C 1.726617 6.373183 9.578245 5.015989 5.980186 18 C 2.557261 6.387654 8.831982 4.111969 5.406733 19 C 8.219548 11.627605 12.320898 8.021457 9.255775 20 C 4.001380 7.674959 9.533945 4.788702 6.125249 21 C 4.719380 8.774297 10.898906 6.119084 7.131078 22 C 6.096871 10.001893 11.698926 7.006350 8.044226 23 C 6.792578 10.267539 11.278818 6.807152 8.086384 24 C 6.322872 9.351009 9.965920 5.641225 7.214177 25 C 5.005168 8.028276 9.024116 4.502016 6.186352 26 C 5.300627 2.383498 3.638957 2.371979 3.036866 27 C 6.463076 3.636052 2.356606 2.666128 3.694563 28 C 7.631127 4.088911 1.353161 4.054322 4.709436 29 C 7.877110 3.629157 2.361255 4.970881 5.176352 30 C 6.959430 2.352526 3.621518 4.819504 4.727378 31 C 5.639799 1.363854 4.078467 3.702583 3.691958 32 H 8.077055 6.926664 6.852571 4.837490 3.136931 33 H 6.801541 3.416391 5.212192 4.387800 2.140000 34 H 4.143608 4.800110 5.763193 0.978613 3.280970 35 H 2.856408 2.306674 6.253402 3.369931 4.134593 36 H 2.457866 7.282968 10.657155 6.078899 6.901969 37 H 4.441728 8.789246 11.431051 6.624859 7.385509 38 H 6.790894 10.865319 12.749453 8.028895 8.895548 39 H 7.147504 9.786131 9.800350 5.821660 7.533881 40 H 4.951554 7.406227 8.010956 3.648278 5.680009 41 H 6.606784 4.526482 2.591802 2.270785 3.820582 42 H 8.908929 4.516563 2.603531 6.014710 6.144563 43 H 7.395773 2.561557 4.521433 5.787467 5.450125 44 H 4.162984 2.323749 6.193261 3.374654 2.075521 45 H 3.536592 3.857473 6.797909 2.728546 2.050405 46 H 4.234303 4.669635 5.496204 2.655363 5.236033 47 H 3.475352 4.407610 6.598747 3.966562 5.998129 48 H 4.626792 3.486418 4.909009 3.388665 5.300871 6 7 8 9 10 6 N 0.000000 7 N 2.270316 0.000000 8 N 4.517055 6.517779 0.000000 9 N 9.281847 11.407736 7.655312 0.000000 10 C 1.325055 1.363672 5.823540 10.091426 0.000000 11 C 2.213896 1.325927 5.737160 11.452037 2.095677 12 C 2.452924 3.620599 3.404195 10.096106 3.492949 13 C 3.318976 4.464048 2.997779 10.058289 4.328177 14 C 4.647212 5.948322 2.487523 10.082982 5.775788 15 C 5.785902 7.008713 3.188236 10.400530 6.847461 16 C 4.769038 6.489002 1.306256 8.919102 6.046846 17 C 6.114478 8.106700 2.313847 7.779262 7.430420 18 C 5.331536 7.455434 1.386370 6.880254 6.645444 19 C 8.349652 10.528505 6.508380 1.164330 9.241579 20 C 5.727350 7.972468 2.472730 5.406652 6.965838 21 C 6.655973 8.906734 3.747458 4.842502 7.847697 22 C 7.381478 9.640123 4.894974 3.517928 8.472116 23 C 7.295839 9.531978 5.108839 2.596153 8.302318 24 C 6.455994 8.662203 4.266168 3.518426 7.469288 25 C 5.620102 7.845775 2.882095 4.843851 6.761231 26 C 4.036266 4.424299 4.459697 11.400325 4.684438 27 C 4.411635 4.567582 5.221808 11.574848 4.822777 28 C 5.494828 5.142511 6.571907 12.893552 5.665632 29 C 6.186952 5.574435 7.247595 13.985109 6.327744 30 C 5.926337 5.453124 6.724603 13.851888 6.222500 31 C 4.919168 4.894502 5.396343 12.626103 5.448047 32 H 2.103909 2.155383 6.450313 9.819998 1.081610 33 H 3.243060 2.151100 6.224975 12.387823 3.154597 34 H 3.289357 5.114689 1.944280 8.200548 4.455374 35 H 5.118220 6.161681 3.328716 10.977447 6.177536 36 H 6.985449 8.990924 3.357230 7.734592 8.283458 37 H 7.030834 9.223759 4.088467 5.644822 8.240430 38 H 8.217216 10.451627 5.852522 3.501159 9.274742 39 H 6.701277 8.810494 4.903807 3.502303 7.601954 40 H 5.192387 7.325630 2.535264 5.655651 6.315237 41 H 4.209992 4.657483 4.971342 10.773817 4.644013 42 H 7.132723 6.299541 8.319958 14.987470 7.150838 43 H 6.720306 6.104750 7.482172 14.761922 6.982096 44 H 3.280784 3.963035 4.100071 11.016892 4.133048 45 H 2.545857 4.197944 2.792752 9.262022 3.770070 46 H 5.695394 7.062569 3.013259 9.680207 6.749029 47 H 6.685453 7.989841 3.477717 10.573413 7.805694 48 H 6.124873 7.019009 4.197127 11.366924 7.045832 11 12 13 14 15 11 C 0.000000 12 C 2.537765 0.000000 13 C 3.433141 1.562874 0.000000 14 C 4.838758 2.559449 1.576522 0.000000 15 C 5.958844 3.943404 2.582271 1.543036 0.000000 16 C 5.497599 2.990892 2.542103 1.510917 2.493510 17 C 7.264036 4.824063 4.851549 3.934795 4.694308 18 C 6.744120 4.423647 4.305321 3.688934 4.368633 19 C 10.487337 9.018376 8.973950 8.950656 9.298030 20 C 7.473028 5.406817 5.319661 4.953539 5.502136 21 C 8.467691 6.460909 6.573450 6.172124 6.795149 22 C 9.355858 7.541581 7.641317 7.372212 7.913784 23 C 9.363900 7.727894 7.672940 7.571609 7.966407 24 C 8.474162 6.872859 6.632966 6.621467 6.902581 25 C 7.489049 5.671217 5.375017 5.256754 5.590127 26 C 3.365543 2.533811 1.531982 2.554466 3.017591 27 C 3.820940 3.609255 2.547312 3.641840 3.685115 28 C 4.482007 4.751579 3.823260 4.789414 4.675187 29 C 4.764904 5.112246 4.369498 5.146998 5.114547 30 C 4.401697 4.417735 3.863487 4.443274 4.654127 31 C 3.700594 3.127883 2.571826 3.144974 3.633995 32 H 3.139769 4.480347 5.250701 6.680558 7.698273 33 H 1.080491 2.872000 3.647744 4.916247 5.988879 34 H 4.466624 2.680182 1.936048 2.488511 3.091708 35 H 4.932185 2.749676 2.174963 1.092397 2.157786 36 H 8.176416 5.780713 5.909749 4.970442 5.692696 37 H 8.706033 6.620108 6.869107 6.340444 7.071537 38 H 10.192343 8.405336 8.604325 8.302918 8.890452 39 H 8.724349 7.322512 6.968196 7.094147 7.243763 40 H 6.938852 5.176998 4.654212 4.632480 4.822383 41 H 4.126765 3.854152 2.743074 3.884664 3.840817 42 H 5.595454 6.160189 5.452984 6.196816 6.076379 43 H 5.028122 5.094914 4.710456 5.115815 5.363896 44 H 2.719616 1.090336 2.194351 2.818428 4.239903 45 H 3.304835 1.090094 2.184117 2.749587 4.203920 46 H 6.161222 4.254931 2.808862 2.179191 1.092183 47 H 6.900451 4.732325 3.531406 2.177311 1.092962 48 H 5.943415 4.265942 2.849264 2.183140 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.446041 0.000000 18 C 2.240282 1.373206 0.000000 19 C 7.764320 6.628540 5.715928 0.000000 20 C 3.609992 2.541482 1.473677 4.242322 0.000000 21 C 4.740905 3.035094 2.509676 3.726667 1.406872 22 C 5.999362 4.416066 3.784237 2.458783 2.431316 23 C 6.349078 5.221652 4.284112 1.431823 2.810500 24 C 5.561517 4.957762 3.775768 2.458812 2.431516 25 C 4.175048 3.775354 2.495683 3.727612 1.406194 26 C 3.889918 6.286548 5.796690 10.344503 6.806266 27 C 4.901130 7.280857 6.598320 10.584213 7.417478 28 C 6.155806 8.573520 7.951745 11.923360 8.798959 29 C 6.608501 9.034939 8.600180 12.975193 9.598511 30 C 5.900982 8.261616 8.008811 12.790950 9.142870 31 C 4.558025 6.898884 6.654009 11.544720 7.811080 32 H 6.837237 8.042899 7.168877 9.063044 7.283055 33 H 5.769954 7.660672 7.279072 11.392449 8.156082 34 H 2.451363 4.216321 3.201017 7.137999 3.811318 35 H 2.123222 4.280504 4.347632 9.831470 5.720157 36 H 3.504230 1.079793 2.215879 6.623567 2.944716 37 H 4.848697 2.745702 2.735148 4.590772 2.165787 38 H 6.886223 5.076813 4.656489 2.681532 3.413508 39 H 6.201011 5.896427 4.644273 2.681862 3.413822 40 H 3.796866 4.048422 2.697408 4.599630 2.155394 41 H 4.922619 7.183395 6.325721 9.826412 6.958704 42 H 7.671693 10.100395 9.675667 13.993220 10.668226 43 H 6.543546 8.819396 8.707655 13.682718 9.916737 44 H 3.388284 5.158706 5.029859 9.922170 6.155450 45 H 2.581239 3.968112 3.577339 8.171259 4.521127 46 H 2.783110 4.824020 4.216732 8.615001 5.115043 47 H 2.696683 4.495404 4.407579 9.461801 5.596516 48 H 3.448037 5.727195 5.425955 10.280268 6.552147 21 22 23 24 25 21 C 0.000000 22 C 1.387753 0.000000 23 C 2.417922 1.406380 0.000000 24 C 2.795274 2.432411 1.405278 0.000000 25 C 2.420028 2.795416 2.418029 1.388902 0.000000 26 C 8.087781 9.130796 9.082795 7.965706 6.752404 27 C 8.757964 9.668232 9.420884 8.190609 7.102768 28 C 10.142791 11.054151 10.783356 9.531533 8.467170 29 C 10.906274 11.917154 11.772672 10.575335 9.429703 30 C 10.385305 11.495677 11.513931 10.411143 9.176880 31 C 9.028156 10.161444 10.240095 9.189164 7.923876 32 H 8.077849 8.538186 8.263694 7.481432 6.960459 33 H 9.173613 10.147532 10.217892 9.315715 8.250440 34 H 5.149246 6.043028 5.884629 4.757759 3.564389 35 H 6.828012 8.099816 8.429209 7.566317 6.188368 36 H 2.935201 4.259798 5.288680 5.301069 4.302121 37 H 1.084395 2.134170 3.394737 3.879455 3.408186 38 H 2.148495 1.084252 2.162261 3.414870 3.879647 39 H 3.879673 3.415113 2.161254 1.084404 2.149749 40 H 3.401881 3.878701 3.399526 2.143448 1.083305 41 H 8.316548 9.112481 8.733833 7.451713 6.465193 42 H 11.982945 12.983181 12.810155 11.592352 10.468240 43 H 11.112885 12.275511 12.376971 11.320127 10.053111 44 H 7.130879 8.291329 8.601343 7.815085 6.574677 45 H 5.474933 6.573326 6.863445 6.131336 4.939411 46 H 6.473341 7.463581 7.346440 6.187498 4.955354 47 H 6.794101 7.953786 8.115018 7.150050 5.835813 48 H 7.859985 8.966248 8.970757 7.856041 6.571066 26 27 28 29 30 26 C 0.000000 27 C 1.399572 0.000000 28 C 2.414875 1.389100 0.000000 29 C 2.837568 2.436849 1.388744 0.000000 30 C 2.453167 2.794200 2.386413 1.394479 0.000000 31 C 1.399376 2.384071 2.725346 2.400237 1.388062 32 H 5.647559 5.643241 6.457720 7.211210 7.215435 33 H 3.240054 3.801201 4.218075 4.189744 3.676299 34 H 3.210649 3.628530 5.016020 5.902166 5.657674 35 H 2.779564 4.059006 5.017153 5.077440 4.123163 36 H 7.339782 8.356204 9.643596 10.074293 9.256388 37 H 8.394962 9.205387 10.576829 11.227203 10.582431 38 H 10.110642 10.693751 12.081967 12.915569 12.447852 39 H 8.182763 8.223336 9.511156 10.647308 10.624673 40 H 5.929533 6.163433 7.505712 8.517544 8.356867 41 H 2.152320 1.081697 2.147829 3.409341 3.875743 42 H 3.921112 3.412644 2.151239 1.083755 2.167674 43 H 3.419284 3.877596 3.384430 2.167642 1.083965 44 H 2.763430 4.020758 4.963565 5.023120 4.082815 45 H 3.476429 4.508119 5.735818 6.163130 5.456219 46 H 3.343203 3.674806 4.752335 5.457148 5.238985 47 H 4.026808 4.747508 5.657637 5.978800 5.423041 48 H 2.687531 3.215005 3.948517 4.255235 3.864382 31 32 33 34 35 31 C 0.000000 32 H 6.481060 0.000000 33 H 3.159540 4.169456 0.000000 34 H 4.452900 5.085545 5.046956 0.000000 35 H 2.851653 7.157782 4.801681 3.491056 0.000000 36 H 7.896019 8.849215 8.574885 5.257999 5.223773 37 H 9.202746 8.536970 9.343307 5.681529 6.844279 38 H 11.097667 9.300887 10.985048 7.067826 8.968380 39 H 9.479036 7.524302 9.595277 5.037205 8.101219 40 H 7.162602 6.576745 7.667159 2.771917 5.646776 41 H 3.373548 5.320789 4.367708 3.193013 4.540728 42 H 3.394350 7.989017 4.954361 6.955657 6.083716 43 H 2.138663 7.996563 4.151139 6.577501 4.593630 44 H 2.832114 5.172533 2.673171 3.656086 2.563764 45 H 4.124853 4.623721 3.787027 2.567617 3.040970 46 H 4.264330 7.492822 6.346251 2.674876 3.066881 47 H 4.445990 8.656195 6.893937 3.899668 2.514932 48 H 3.082117 7.937894 5.820340 3.766588 2.478401 36 37 38 39 40 36 H 0.000000 37 H 2.310948 0.000000 38 H 4.716797 2.456989 0.000000 39 H 6.315201 4.963828 4.311123 0.000000 40 H 4.776294 4.305649 4.962942 2.471855 0.000000 41 H 8.259855 8.874059 10.159774 7.382360 5.480430 42 H 11.135765 12.309536 13.986974 11.623393 9.536039 43 H 9.765083 11.227089 13.196445 11.586116 9.275109 44 H 6.048564 7.148772 9.101553 8.324651 6.127546 45 H 4.872924 5.587256 7.395635 6.692776 4.617580 46 H 5.834230 6.906778 8.486647 6.413447 4.081161 47 H 5.385558 6.976800 8.879661 7.569864 5.185442 48 H 6.722031 8.137994 9.953372 8.121380 5.737829 41 42 43 44 45 41 H 0.000000 42 H 4.293486 0.000000 43 H 4.959257 2.527100 0.000000 44 H 4.507775 6.023851 4.557857 0.000000 45 H 4.587717 7.222158 6.105708 1.770649 0.000000 46 H 3.520526 6.409614 6.070806 4.785533 4.437259 47 H 4.919781 6.890661 5.999715 4.917630 4.848721 48 H 3.580189 5.149722 4.557125 4.432744 4.762630 46 47 48 46 H 0.000000 47 H 1.774624 0.000000 48 H 1.774569 1.770049 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): 0.2268545 0.0712227 0.0648201 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 3103.0660321674 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000535 -0.000187 0.000265 Rot= 1.000000 0.000008 -0.000007 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3029 2557. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 5.15D-15 for 3663 732. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423221 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 -0.000019329 -0.000014562 0.000002397 2 9 -0.000001184 0.000008329 -0.000010596 3 9 0.000015694 -0.000006033 -0.000013308 4 8 -0.000003618 0.000002653 -0.000039258 5 7 -0.000007465 0.000026186 0.000006703 6 7 0.000014093 -0.000006611 -0.000002920 7 7 0.000018723 0.000002454 -0.000003946 8 7 -0.000044147 0.000004768 -0.000009520 9 7 -0.000010272 0.000015734 -0.000011578 10 6 -0.000016864 -0.000006006 -0.000001334 11 6 -0.000001975 -0.000026950 0.000022237 12 6 0.000002963 -0.000031430 -0.000003549 13 6 -0.000035342 0.000013327 -0.000007035 14 6 0.000018490 0.000009447 0.000010236 15 6 -0.000002880 0.000013990 0.000013805 16 6 0.000089385 -0.000015334 0.000004782 17 6 0.000000527 0.000020281 -0.000010951 18 6 0.000012889 -0.000014097 0.000014716 19 6 0.000018530 -0.000038316 0.000015998 20 6 0.000004123 0.000000052 -0.000011320 21 6 0.000009832 -0.000008483 -0.000023140 22 6 0.000017853 -0.000003320 -0.000020563 23 6 -0.000004402 0.000009344 0.000002657 24 6 -0.000011546 0.000002141 0.000015791 25 6 -0.000026502 0.000011278 0.000014336 26 6 0.000007325 -0.000014092 0.000009158 27 6 0.000006474 -0.000004238 -0.000004255 28 6 -0.000036705 0.000007179 0.000027160 29 6 0.000019484 -0.000003289 -0.000008873 30 6 0.000006313 -0.000005275 0.000006257 31 6 -0.000013374 -0.000001003 0.000017601 32 1 0.000009172 0.000002568 -0.000001103 33 1 -0.000003686 0.000008364 -0.000006669 34 1 -0.000015566 0.000008069 0.000006572 35 1 -0.000001971 0.000020513 -0.000006662 36 1 -0.000003492 0.000007206 0.000010125 37 1 -0.000008878 0.000002295 0.000004121 38 1 0.000004612 -0.000003510 0.000005579 39 1 0.000002373 -0.000003528 0.000000773 40 1 -0.000001223 0.000001271 -0.000009916 41 1 0.000002924 -0.000001639 -0.000000288 42 1 -0.000003126 0.000002994 -0.000003107 43 1 -0.000007104 0.000006087 -0.000001740 44 1 -0.000000575 0.000013874 -0.000011724 45 1 0.000009641 -0.000001672 0.000013718 46 1 0.000007215 -0.000004105 0.000003280 47 1 -0.000015329 -0.000012073 0.000003732 48 1 -0.000002082 0.000005161 -0.000008379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089385 RMS 0.000015072 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 0.000040922 RMS 0.000009538 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= -2.79D-07 DEPred=-2.77D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.84D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00195 0.00231 0.00368 0.00579 0.00810 Eigenvalues --- 0.00903 0.01040 0.01205 0.01509 0.01568 Eigenvalues --- 0.01738 0.01807 0.01930 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02113 0.02128 0.02129 Eigenvalues --- 0.02132 0.02155 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02221 0.02225 Eigenvalues --- 0.02290 0.02402 0.02437 0.02495 0.02892 Eigenvalues --- 0.04200 0.04369 0.04529 0.05055 0.05391 Eigenvalues --- 0.05513 0.05562 0.05922 0.06340 0.06610 Eigenvalues --- 0.07109 0.08272 0.08439 0.09671 0.12730 Eigenvalues --- 0.15497 0.15807 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16023 0.16096 0.17327 0.17850 Eigenvalues --- 0.18301 0.19089 0.19930 0.21861 0.22090 Eigenvalues --- 0.22112 0.22505 0.23012 0.23357 0.23665 Eigenvalues --- 0.23988 0.24318 0.24485 0.24761 0.24959 Eigenvalues --- 0.25004 0.25012 0.25095 0.25616 0.25779 Eigenvalues --- 0.26670 0.27894 0.28193 0.28671 0.29238 Eigenvalues --- 0.29954 0.31611 0.32218 0.34338 0.34455 Eigenvalues --- 0.34516 0.34621 0.34908 0.34992 0.35177 Eigenvalues --- 0.35351 0.35386 0.35406 0.35456 0.35488 Eigenvalues --- 0.35607 0.35735 0.35814 0.35930 0.36103 Eigenvalues --- 0.37269 0.38112 0.40733 0.41170 0.41867 Eigenvalues --- 0.42414 0.42529 0.44775 0.45094 0.45773 Eigenvalues --- 0.45882 0.46107 0.46313 0.46365 0.46957 Eigenvalues --- 0.47268 0.47645 0.47968 0.49210 0.50748 Eigenvalues --- 0.51209 0.52291 0.52769 0.53921 0.58342 Eigenvalues --- 0.61737 0.64038 1.25756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.95039678D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92652 0.02324 0.01314 0.01495 0.02215 Iteration 1 RMS(Cart)= 0.00083454 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31166 0.00002 0.00001 0.00007 0.00008 3.31174 R2 3.26283 -0.00001 0.00001 -0.00007 -0.00006 3.26277 R3 2.57731 0.00000 0.00000 -0.00003 -0.00003 2.57728 R4 2.55710 0.00002 -0.00001 0.00008 0.00007 2.55718 R5 2.67231 -0.00003 -0.00002 0.00002 0.00000 2.67231 R6 1.84931 0.00000 0.00001 -0.00006 -0.00005 1.84927 R7 2.57358 0.00001 0.00000 0.00002 0.00002 2.57360 R8 2.55250 -0.00002 0.00000 -0.00005 -0.00005 2.55245 R9 2.74896 0.00000 -0.00002 0.00006 0.00004 2.74901 R10 2.50399 0.00000 0.00000 -0.00002 -0.00002 2.50397 R11 2.57697 0.00000 -0.00001 0.00004 0.00003 2.57700 R12 2.50564 0.00001 -0.00001 0.00005 0.00005 2.50569 R13 2.46847 -0.00003 -0.00001 -0.00003 -0.00004 2.46843 R14 2.61986 0.00001 0.00000 0.00003 0.00003 2.61989 R15 2.20027 -0.00002 -0.00001 0.00001 0.00001 2.20027 R16 2.04395 0.00001 0.00000 0.00000 0.00001 2.04396 R17 2.04183 0.00001 0.00001 0.00001 0.00002 2.04185 R18 2.95340 0.00000 0.00000 0.00002 0.00002 2.95342 R19 2.06044 0.00001 0.00001 -0.00001 0.00000 2.06043 R20 2.05998 0.00001 0.00001 0.00000 0.00001 2.05999 R21 2.97920 -0.00004 -0.00003 -0.00005 -0.00008 2.97911 R22 2.89503 -0.00002 0.00000 -0.00007 -0.00007 2.89495 R23 2.91592 0.00000 0.00001 -0.00004 -0.00004 2.91588 R24 2.85522 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06433 0.00001 0.00001 0.00000 0.00001 2.06434 R26 2.06393 0.00001 0.00001 0.00000 0.00001 2.06394 R27 2.06540 0.00002 0.00001 0.00002 0.00003 2.06543 R28 2.06413 0.00001 0.00001 -0.00001 0.00000 2.06413 R29 2.59498 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04051 0.00001 0.00001 0.00000 0.00001 2.04052 R31 2.78485 -0.00001 0.00000 -0.00001 -0.00001 2.78483 R32 2.70575 0.00002 0.00001 0.00000 0.00001 2.70576 R33 2.65860 -0.00001 -0.00001 0.00000 -0.00001 2.65859 R34 2.65732 -0.00002 -0.00001 -0.00003 -0.00004 2.65728 R35 2.62247 0.00001 0.00000 0.00003 0.00003 2.62251 R36 2.04921 0.00001 0.00001 -0.00001 0.00000 2.04921 R37 2.65767 -0.00002 -0.00001 -0.00003 -0.00003 2.65764 R38 2.04894 0.00001 0.00001 -0.00001 -0.00001 2.04893 R39 2.65559 -0.00001 -0.00001 -0.00001 -0.00001 2.65558 R40 2.62465 0.00001 0.00000 0.00003 0.00003 2.62468 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04921 R42 2.04715 0.00001 0.00001 0.00000 0.00001 2.04716 R43 2.64481 0.00000 0.00000 0.00002 0.00002 2.64483 R44 2.64444 0.00001 0.00000 0.00000 0.00000 2.64444 R45 2.62502 -0.00001 0.00000 -0.00004 -0.00004 2.62498 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62435 -0.00001 0.00000 -0.00001 -0.00001 2.62433 R48 2.63518 0.00001 0.00001 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R50 2.62306 0.00001 0.00000 0.00003 0.00003 2.62309 R51 2.04840 0.00001 0.00001 0.00000 0.00000 2.04840 A1 1.55936 0.00000 0.00000 -0.00001 -0.00001 1.55936 A2 1.86057 -0.00003 -0.00002 -0.00011 -0.00013 1.86045 A3 1.90942 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11341 0.00000 -0.00001 -0.00001 -0.00002 2.11339 A5 2.26021 0.00000 0.00001 0.00000 0.00001 2.26023 A6 1.78758 0.00000 0.00001 0.00000 0.00000 1.78758 A7 1.78655 -0.00001 0.00001 -0.00004 -0.00003 1.78652 A8 1.96484 0.00001 0.00001 0.00002 0.00003 1.96486 A9 2.01069 0.00000 -0.00001 0.00001 0.00001 2.01070 A10 2.12184 0.00000 0.00001 0.00003 0.00004 2.12188 A11 2.15062 -0.00001 0.00000 -0.00004 -0.00004 2.15058 A12 1.93053 0.00001 0.00000 0.00002 0.00002 1.93055 A13 2.14591 0.00000 0.00002 -0.00007 -0.00005 2.14586 A14 2.20669 -0.00001 -0.00002 0.00005 0.00003 2.20672 A15 1.97761 0.00002 -0.00001 0.00009 0.00007 1.97768 A16 1.89245 -0.00001 0.00002 -0.00013 -0.00011 1.89233 A17 1.85844 -0.00001 -0.00003 -0.00002 -0.00005 1.85839 A18 1.92553 0.00000 0.00001 -0.00005 -0.00003 1.92549 A19 1.91178 0.00000 0.00000 0.00006 0.00006 1.91185 A20 1.89536 0.00001 0.00001 0.00005 0.00006 1.89542 A21 1.91626 0.00001 -0.00001 0.00003 0.00003 1.91628 A22 1.92331 0.00000 -0.00001 -0.00009 -0.00009 1.92322 A23 1.87059 -0.00002 -0.00002 -0.00017 -0.00019 1.87039 A24 1.90637 -0.00002 0.00001 -0.00005 -0.00005 1.90632 A25 1.91828 0.00002 0.00002 0.00012 0.00014 1.91841 A26 1.92887 0.00001 0.00001 0.00016 0.00017 1.92904 A27 1.95016 0.00001 0.00000 0.00005 0.00005 1.95021 A28 1.93433 0.00000 0.00001 0.00001 0.00002 1.93435 A29 1.88109 -0.00001 -0.00001 -0.00009 -0.00010 1.88100 A30 1.91052 -0.00001 -0.00002 0.00001 -0.00001 1.91051 A31 1.89745 0.00000 0.00001 0.00003 0.00004 1.89749 A32 1.88871 0.00001 0.00002 -0.00002 0.00000 1.88871 A33 1.92690 0.00000 -0.00002 0.00005 0.00003 1.92693 A34 1.92350 0.00001 0.00001 -0.00001 0.00000 1.92350 A35 1.93224 0.00000 0.00001 -0.00006 -0.00005 1.93220 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89636 0.00000 -0.00001 0.00004 0.00003 1.89639 A38 1.88829 0.00000 0.00001 -0.00002 -0.00001 1.88828 A39 1.98025 0.00000 0.00000 -0.00002 -0.00002 1.98023 A40 2.14102 -0.00004 0.00000 -0.00026 -0.00026 2.14076 A41 2.16155 0.00004 0.00000 0.00027 0.00028 2.16183 A42 1.93129 0.00000 0.00000 0.00004 0.00004 1.93133 A43 2.10357 0.00000 0.00001 -0.00007 -0.00005 2.10352 A44 2.24809 0.00000 -0.00001 0.00003 0.00002 2.24811 A45 1.98896 -0.00001 0.00000 -0.00003 -0.00003 1.98892 A46 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A47 2.20608 0.00001 0.00001 0.00001 0.00002 2.20610 A48 2.11518 0.00001 0.00000 0.00003 0.00003 2.11521 A49 2.09636 0.00000 0.00000 0.00002 0.00002 2.09638 A50 2.07164 -0.00001 0.00000 -0.00005 -0.00005 2.07159 A51 2.11037 0.00000 0.00000 0.00003 0.00003 2.11039 A52 2.09812 0.00000 -0.00001 0.00001 0.00001 2.09813 A53 2.07457 0.00000 0.00001 -0.00004 -0.00003 2.07454 A54 2.09170 0.00001 0.00001 0.00001 0.00002 2.09171 A55 2.09820 0.00000 0.00001 0.00000 0.00000 2.09820 A56 2.09326 -0.00001 -0.00001 0.00000 -0.00002 2.09324 A57 2.09551 0.00001 0.00001 0.00001 0.00001 2.09553 A58 2.09690 0.00001 0.00001 0.00001 0.00002 2.09692 A59 2.09076 -0.00002 -0.00002 -0.00002 -0.00003 2.09073 A60 2.09180 0.00001 0.00001 0.00000 0.00001 2.09181 A61 2.09303 -0.00001 -0.00001 0.00001 -0.00001 2.09302 A62 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A63 2.11007 0.00000 0.00000 0.00004 0.00003 2.11010 A64 2.08361 0.00000 0.00000 -0.00002 -0.00002 2.08358 A65 2.08948 0.00000 0.00001 -0.00002 -0.00001 2.08947 A66 2.10490 -0.00003 -0.00001 -0.00012 -0.00012 2.10478 A67 2.13950 0.00003 0.00000 0.00012 0.00012 2.13962 A68 2.03872 0.00000 0.00001 -0.00001 0.00000 2.03872 A69 2.09412 0.00000 0.00000 0.00002 0.00001 2.09413 A70 2.09047 0.00000 0.00000 0.00003 0.00003 2.09050 A71 2.09860 0.00000 0.00001 -0.00005 -0.00004 2.09855 A72 2.06795 0.00000 0.00000 -0.00002 -0.00002 2.06794 A73 2.07505 -0.00001 -0.00001 0.00001 0.00000 2.07505 A74 2.14018 0.00001 0.00000 0.00002 0.00002 2.14020 A75 2.06050 -0.00001 0.00000 -0.00003 -0.00003 2.06047 A76 2.10194 0.00001 0.00000 0.00004 0.00004 2.10198 A77 2.12074 0.00000 0.00000 -0.00001 -0.00001 2.12073 A78 2.08079 0.00001 0.00000 0.00003 0.00004 2.08083 A79 2.12039 0.00000 0.00000 -0.00004 -0.00003 2.12036 A80 2.08200 0.00000 -0.00001 0.00000 -0.00001 2.08199 A81 2.08059 0.00002 0.00001 0.00007 0.00008 2.08067 A82 2.05055 -0.00001 0.00000 -0.00004 -0.00004 2.05051 A83 2.15205 -0.00001 -0.00001 -0.00003 -0.00004 2.15201 A84 3.14147 0.00000 0.00003 -0.00003 0.00000 3.14147 A85 3.14220 -0.00002 -0.00014 -0.00017 -0.00031 3.14189 D1 0.00088 0.00001 -0.00002 0.00028 0.00025 0.00113 D2 3.11455 0.00001 0.00000 -0.00005 -0.00004 3.11451 D3 0.00624 -0.00001 0.00003 -0.00028 -0.00025 0.00599 D4 -3.11408 -0.00001 0.00002 -0.00029 -0.00027 -3.11435 D5 1.27642 -0.00001 -0.00010 -0.00021 -0.00031 1.27611 D6 -0.82413 0.00000 -0.00010 -0.00011 -0.00021 -0.82434 D7 -2.92382 0.00000 -0.00009 -0.00015 -0.00024 -2.92407 D8 0.00002 0.00000 0.00001 0.00005 0.00006 0.00008 D9 3.12549 0.00000 -0.00006 -0.00006 -0.00012 3.12537 D10 -0.00065 0.00000 -0.00001 0.00000 -0.00001 -0.00066 D11 -3.13155 0.00000 -0.00003 0.00011 0.00008 -3.13147 D12 -3.12435 0.00000 0.00007 0.00012 0.00018 -3.12417 D13 0.02794 0.00000 0.00005 0.00023 0.00028 0.02822 D14 -1.53711 0.00001 -0.00018 0.00065 0.00048 -1.53663 D15 2.60220 0.00000 -0.00019 0.00075 0.00055 2.60276 D16 0.56563 0.00000 -0.00020 0.00077 0.00056 0.56619 D17 1.58477 0.00000 -0.00026 0.00052 0.00026 1.58503 D18 -0.55910 0.00000 -0.00028 0.00062 0.00034 -0.55876 D19 -2.59568 0.00000 -0.00029 0.00064 0.00035 -2.59533 D20 0.00062 0.00000 -0.00001 -0.00008 -0.00009 0.00053 D21 3.13450 0.00000 -0.00001 -0.00001 -0.00002 3.13448 D22 -0.00100 0.00000 0.00000 0.00008 0.00008 -0.00092 D23 -3.13473 0.00000 0.00001 0.00000 0.00001 -3.13473 D24 0.00095 0.00000 0.00001 -0.00004 -0.00004 0.00091 D25 3.13139 0.00000 0.00002 -0.00016 -0.00014 3.13125 D26 -0.00777 -0.00001 0.00001 -0.00020 -0.00018 -0.00795 D27 -3.12107 0.00000 -0.00002 0.00014 0.00013 -3.12094 D28 0.01289 0.00000 0.00001 -0.00003 -0.00001 0.01288 D29 -3.14104 0.00000 0.00000 0.00004 0.00004 -3.14100 D30 0.94410 0.00000 -0.00012 0.00004 -0.00008 0.94402 D31 3.05489 -0.00001 -0.00013 -0.00008 -0.00021 3.05468 D32 -1.10939 0.00001 -0.00011 0.00016 0.00006 -1.10933 D33 3.06957 0.00000 -0.00010 -0.00010 -0.00020 3.06937 D34 -1.10283 -0.00001 -0.00011 -0.00022 -0.00033 -1.10315 D35 1.01609 0.00001 -0.00008 0.00002 -0.00006 1.01602 D36 -1.12811 0.00000 -0.00008 -0.00003 -0.00011 -1.12822 D37 0.98268 -0.00001 -0.00009 -0.00015 -0.00023 0.98245 D38 3.10159 0.00001 -0.00006 0.00009 0.00003 3.10162 D39 -1.06232 0.00001 0.00003 -0.00013 -0.00010 -1.06242 D40 1.07356 0.00000 0.00001 -0.00008 -0.00007 1.07349 D41 3.13729 0.00001 0.00003 -0.00015 -0.00012 3.13718 D42 3.11438 0.00001 0.00003 -0.00009 -0.00005 3.11433 D43 -1.03293 0.00000 0.00001 -0.00003 -0.00002 -1.03294 D44 1.03080 0.00001 0.00003 -0.00010 -0.00006 1.03074 D45 1.00190 -0.00001 0.00000 -0.00030 -0.00030 1.00160 D46 3.13778 -0.00002 -0.00002 -0.00024 -0.00026 3.13752 D47 -1.08167 -0.00001 0.00000 -0.00031 -0.00031 -1.08198 D48 -0.00796 -0.00001 -0.00003 -0.00016 -0.00019 -0.00815 D49 -3.13770 -0.00001 -0.00003 -0.00009 -0.00012 -3.13782 D50 2.07369 0.00000 -0.00004 -0.00016 -0.00020 2.07349 D51 -1.05605 0.00000 -0.00004 -0.00009 -0.00013 -1.05618 D52 -2.10411 0.00000 -0.00002 -0.00004 -0.00006 -2.10417 D53 1.04934 0.00000 -0.00001 0.00002 0.00001 1.04934 D54 1.01145 0.00000 -0.00003 -0.00018 -0.00021 1.01124 D55 3.10553 0.00000 -0.00004 -0.00015 -0.00019 3.10534 D56 -1.08924 0.00000 -0.00001 -0.00022 -0.00023 -1.08948 D57 -1.13801 0.00000 -0.00003 -0.00023 -0.00026 -1.13827 D58 0.95607 0.00000 -0.00003 -0.00020 -0.00024 0.95583 D59 3.04448 0.00000 -0.00001 -0.00027 -0.00028 3.04420 D60 3.08533 0.00000 -0.00004 -0.00023 -0.00027 3.08506 D61 -1.10378 0.00000 -0.00005 -0.00021 -0.00025 -1.10403 D62 0.98464 0.00000 -0.00002 -0.00028 -0.00030 0.98434 D63 2.35892 0.00000 0.00004 0.00057 0.00060 2.35952 D64 -0.81351 0.00000 0.00007 0.00020 0.00027 -0.81324 D65 -1.76547 0.00000 0.00003 0.00064 0.00067 -1.76480 D66 1.34529 0.00000 0.00006 0.00028 0.00034 1.34562 D67 0.29982 0.00001 0.00003 0.00068 0.00071 0.30053 D68 -2.87261 0.00000 0.00006 0.00032 0.00038 -2.87223 D69 -0.01195 0.00001 -0.00003 0.00023 0.00020 -0.01175 D70 -3.14023 0.00001 -0.00002 0.00016 0.00015 -3.14008 D71 3.10612 0.00000 -0.00002 0.00025 0.00023 3.10635 D72 -0.02215 0.00000 -0.00001 0.00018 0.00017 -0.02198 D73 2.88203 0.00001 -0.00011 0.00108 0.00097 2.88299 D74 -0.26137 0.00001 -0.00011 0.00107 0.00096 -0.26040 D75 -0.27357 0.00001 -0.00012 0.00115 0.00103 -0.27254 D76 2.86622 0.00001 -0.00013 0.00115 0.00102 2.86724 D77 3.13060 0.00000 -0.00001 0.00008 0.00007 3.13067 D78 -0.02845 0.00000 -0.00003 0.00016 0.00013 -0.02832 D79 -0.00922 0.00000 -0.00001 0.00009 0.00008 -0.00914 D80 3.11492 0.00000 -0.00003 0.00016 0.00014 3.11505 D81 -3.13364 0.00000 0.00001 -0.00007 -0.00006 -3.13370 D82 -0.00086 0.00000 0.00002 -0.00007 -0.00005 -0.00090 D83 0.00619 0.00000 0.00001 -0.00008 -0.00007 0.00613 D84 3.13898 0.00000 0.00002 -0.00008 -0.00005 3.13893 D85 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00601 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.11833 0.00000 0.00002 -0.00011 -0.00009 -3.11842 D88 0.01432 0.00000 0.00001 -0.00008 -0.00007 0.01425 D89 3.13868 0.00000 0.00001 -0.00005 -0.00003 3.13864 D90 0.00028 0.00000 0.00001 -0.00003 -0.00002 0.00026 D91 0.00600 0.00000 0.00002 -0.00008 -0.00006 0.00594 D92 -3.13239 0.00000 0.00001 -0.00006 -0.00005 -3.13244 D93 3.14154 0.00000 -0.00002 0.00006 0.00004 3.14158 D94 0.00356 0.00000 -0.00001 0.00004 0.00002 0.00358 D95 -0.00325 0.00000 -0.00001 0.00004 0.00003 -0.00322 D96 -3.14123 0.00000 -0.00001 0.00002 0.00001 -3.14122 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13281 0.00000 -0.00001 0.00001 0.00000 -3.13280 D99 3.13792 0.00000 0.00000 0.00003 0.00003 3.13795 D100 0.00516 0.00000 -0.00001 0.00003 0.00002 0.00518 D101 -3.13030 0.00000 0.00000 0.00007 0.00007 -3.13023 D102 0.01211 0.00000 -0.00002 0.00012 0.00010 0.01222 D103 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D104 -3.14067 0.00000 -0.00003 0.00006 0.00004 -3.14063 D105 -0.00845 0.00000 -0.00001 -0.00005 -0.00007 -0.00852 D106 3.13096 0.00000 -0.00001 -0.00004 -0.00005 3.13091 D107 -3.13861 0.00000 -0.00001 0.00001 0.00000 -3.13861 D108 0.00080 0.00000 0.00000 0.00002 0.00002 0.00082 D109 3.14079 0.00000 0.00000 -0.00004 -0.00003 3.14076 D110 -0.00095 0.00000 0.00001 -0.00004 -0.00002 -0.00098 D111 -0.00163 0.00000 0.00003 -0.00009 -0.00006 -0.00169 D112 3.13981 0.00000 0.00003 -0.00009 -0.00005 3.13976 D113 -3.14086 0.00000 -0.00001 0.00003 0.00002 -3.14083 D114 0.00062 0.00000 0.00000 0.00002 0.00002 0.00065 D115 0.00089 0.00000 -0.00001 0.00003 0.00001 0.00090 D116 -3.14082 0.00000 -0.00001 0.00002 0.00001 -3.14080 D117 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D118 -3.14103 0.00000 0.00001 -0.00001 0.00000 -3.14103 D119 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14145 D120 0.00068 0.00000 0.00001 -0.00001 0.00000 0.00067 D121 3.13858 0.00000 0.00001 -0.00002 -0.00001 3.13857 D122 -0.00087 0.00000 0.00000 -0.00003 -0.00003 -0.00090 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00354 D124 3.14019 0.00000 0.00000 -0.00001 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004714 0.000006 NO RMS Displacement 0.000835 0.000004 NO Predicted change in Energy=-7.932012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977763 7.979179 6.708631 2 9 0 -1.990007 10.824880 2.785487 3 9 0 2.389325 9.337522 -0.082573 4 8 0 1.104469 8.426748 4.470882 5 7 0 1.120343 11.247158 5.076038 6 7 0 2.165331 10.972654 5.905129 7 7 0 2.659737 12.732450 4.558628 8 7 0 -0.490547 7.369005 6.504837 9 7 0 3.757531 4.163965 12.008119 10 6 0 3.056244 11.888295 5.553532 11 6 0 1.437912 12.295552 4.285843 12 6 0 -0.095501 10.449208 5.110424 13 6 0 -0.041865 9.199516 4.173407 14 6 0 -1.346688 8.339302 4.380182 15 6 0 -1.371981 7.107141 3.451719 16 6 0 -1.471593 7.889525 5.817190 17 6 0 -2.190711 7.268308 8.071092 18 6 0 -0.870291 7.016180 7.790672 19 6 0 2.974210 4.648660 11.295972 20 6 0 0.118005 6.414176 8.703120 21 6 0 -0.125581 6.326573 10.085967 22 6 0 0.803587 5.746880 10.938323 23 6 0 2.010674 5.244430 10.420307 24 6 0 2.269246 5.332603 9.041847 25 6 0 1.330302 5.911701 8.197969 26 6 0 0.080821 9.646852 2.713376 27 6 0 1.194494 9.282620 1.947935 28 6 0 1.299266 9.706553 0.629283 29 6 0 0.331590 10.491497 0.016047 30 6 0 -0.784014 10.862453 0.765979 31 6 0 -0.886149 10.438607 2.083812 32 1 0 4.022110 11.953342 6.035987 33 1 0 0.759974 12.703348 3.549921 34 1 0 0.927676 7.981496 5.324188 35 1 0 -2.204724 8.973171 4.144961 36 1 0 -2.741383 7.062648 8.976866 37 1 0 -1.041357 6.728373 10.505285 38 1 0 0.605369 5.687746 12.002658 39 1 0 3.199140 4.945557 8.640091 40 1 0 1.528320 5.971163 7.134572 41 1 0 1.970879 8.670361 2.386623 42 1 0 0.449183 10.801698 -1.015688 43 1 0 -1.572944 11.473622 0.342837 44 1 0 -0.935615 11.089468 4.840041 45 1 0 -0.223606 10.125213 6.143350 46 1 0 -0.493139 6.482093 3.624431 47 1 0 -2.267481 6.509864 3.641292 48 1 0 -1.382163 7.413657 2.403367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946184 0.000000 3 F 8.761917 5.442109 0.000000 4 O 4.676800 4.262320 4.818124 0.000000 5 N 5.489948 3.885772 5.645201 2.884645 0.000000 6 N 6.004825 5.198157 6.210991 3.108718 1.361889 7 N 7.680984 5.329444 5.756684 4.578823 2.200804 8 N 2.569063 5.293866 7.454039 2.792825 4.435820 9 N 9.381078 12.745937 13.222046 9.056489 10.255736 10 C 7.281806 5.852997 6.222291 4.118721 2.094462 11 C 6.633187 4.020519 5.360800 3.887553 1.350700 12 C 4.118585 3.022518 5.863226 2.437065 1.454711 13 C 4.066458 2.891951 4.903376 1.414123 2.521569 14 C 2.865618 3.022418 5.905118 2.454393 3.876349 15 C 3.734496 3.827192 5.622565 2.985441 5.098022 16 C 1.752500 4.251622 7.197957 2.955884 4.305942 17 C 1.726583 6.373939 9.578133 5.016145 5.980357 18 C 2.557268 6.388414 8.831858 4.112224 5.406758 19 C 8.219613 11.628306 12.320666 8.021953 9.255516 20 C 4.001375 7.675703 9.533796 4.789092 6.125204 21 C 4.719370 8.775412 10.899073 6.119881 7.131891 22 C 6.096890 10.002949 11.699036 7.007141 8.044860 23 C 6.792635 10.268269 11.278620 6.807644 8.086200 24 C 6.322924 9.351384 9.965382 5.641291 7.213153 25 C 5.005199 8.028620 9.023589 4.501960 6.185276 26 C 5.300767 2.383543 3.638984 2.371779 3.037064 27 C 6.463042 3.636083 2.356608 2.665685 3.694582 28 C 7.631204 4.088910 1.353200 4.053854 4.709470 29 C 7.877451 3.629153 2.361282 4.970521 5.176549 30 C 6.959951 2.352497 3.621537 4.819267 4.727704 31 C 5.640265 1.363839 4.078522 3.702464 3.692314 32 H 8.077416 6.927101 6.851663 4.837256 3.136949 33 H 6.801904 3.416928 5.213308 4.388183 2.139951 34 H 4.143567 4.800282 5.762663 0.978589 3.280738 35 H 2.856224 2.307184 6.253805 3.369802 4.134489 36 H 2.457802 7.283689 10.657047 6.079082 6.902138 37 H 4.441708 8.790710 11.431534 6.625939 7.387089 38 H 6.790893 10.866571 12.749752 8.029875 8.896647 39 H 7.147555 9.786219 9.799492 5.821396 7.532200 40 H 4.951599 7.406195 8.010049 3.647573 5.678039 41 H 6.606553 4.526551 2.591743 2.270275 3.820503 42 H 8.909303 4.516538 2.603586 6.014336 6.144756 43 H 7.396484 2.561513 4.521445 5.787291 5.450530 44 H 4.163640 2.324423 6.193276 3.374655 2.075458 45 H 3.537003 3.858102 6.797793 2.728684 2.050393 46 H 4.234018 4.669501 5.495812 2.655281 5.236061 47 H 3.474471 4.407806 6.599141 3.966449 5.998150 48 H 4.626127 3.485962 4.909713 3.388851 5.301079 6 7 8 9 10 6 N 0.000000 7 N 2.270327 0.000000 8 N 4.516594 6.517558 0.000000 9 N 9.281154 11.406971 7.655361 0.000000 10 C 1.325046 1.363689 5.823117 10.090529 0.000000 11 C 2.213885 1.325952 5.737051 11.451501 2.095684 12 C 2.452940 3.620637 3.404130 10.095956 3.492967 13 C 3.318825 4.464154 2.997942 10.058573 4.328113 14 C 4.646965 5.948364 2.487692 10.083249 5.775631 15 C 5.785670 7.008858 3.188578 10.401257 6.847352 16 C 4.768714 6.488897 1.306235 8.919144 6.046568 17 C 6.114628 8.106855 2.313839 7.779377 7.430540 18 C 5.331412 7.455397 1.386384 6.880314 6.645298 19 C 8.349154 10.527980 6.508440 1.164334 9.240924 20 C 5.727130 7.972315 2.472748 5.406719 6.965568 21 C 6.656857 8.907566 3.747580 4.842530 7.848550 22 C 7.382148 9.640747 4.895086 3.517935 8.472746 23 C 7.295430 9.531580 5.108897 2.596163 8.301787 24 C 6.454454 8.660801 4.266124 3.518448 7.467584 25 C 5.618508 7.844413 2.882000 4.843889 6.759557 26 C 4.036115 4.424554 4.459846 11.400548 4.684410 27 C 4.411137 4.567711 5.221747 11.574847 4.822446 28 C 5.494328 5.142634 6.571887 12.893458 5.665263 29 C 6.186712 5.574691 7.247776 13.985153 6.327600 30 C 5.926352 5.453485 6.724938 13.852114 6.222588 31 C 4.919268 4.894868 5.396705 12.626431 5.448212 32 H 2.103925 2.155379 6.449810 9.818898 1.081615 33 H 3.243044 2.151148 6.224994 12.387394 3.154620 34 H 3.288816 5.114458 1.944334 8.201009 4.454939 35 H 5.117959 6.161678 3.328779 10.977532 6.177363 36 H 6.985668 8.991083 3.357237 7.734775 8.283633 37 H 7.032652 9.225495 4.088689 5.644823 8.242269 38 H 8.218491 10.452840 5.852666 3.501152 9.276036 39 H 6.698857 8.808235 4.903693 3.502327 7.599269 40 H 5.189626 7.323291 2.535025 5.655688 6.312424 41 H 4.209305 4.657542 4.971100 10.773714 4.643536 42 H 7.132468 6.299790 8.320143 14.987468 7.150672 43 H 6.720473 6.105172 7.482627 14.762244 6.982312 44 H 3.280841 3.962971 4.100180 11.016784 4.133054 45 H 2.545962 4.197939 2.792600 9.261827 3.770114 46 H 5.695102 7.062600 3.013861 9.681329 6.748820 47 H 6.685154 7.989966 3.477860 10.573921 7.805526 48 H 6.124828 7.019378 4.197503 11.367859 7.045948 11 12 13 14 15 11 C 0.000000 12 C 2.537770 0.000000 13 C 3.433340 1.562884 0.000000 14 C 4.838885 2.559379 1.576479 0.000000 15 C 5.959099 3.943363 2.582261 1.543018 0.000000 16 C 5.497574 2.990840 2.542090 1.510924 2.493491 17 C 7.264172 4.824270 4.851706 3.934745 4.694134 18 C 6.744138 4.423766 4.305560 3.689044 4.368807 19 C 10.486996 9.018342 8.974293 8.950930 9.298699 20 C 7.472957 5.406897 5.319961 4.953709 5.502497 21 C 8.468451 6.461660 6.574130 6.172371 6.795296 22 C 9.356440 7.542192 7.641962 7.372486 7.914079 23 C 9.363655 7.727907 7.673290 7.571870 7.967010 24 C 8.473096 6.872246 6.632945 6.621656 6.903408 25 C 7.487982 5.670522 5.374911 5.256902 5.590912 26 C 3.366000 2.533911 1.531944 2.554547 3.017600 27 C 3.821364 3.609203 2.547197 3.641878 3.685222 28 C 4.482473 4.751583 3.823158 4.789540 4.675323 29 C 4.765471 5.112423 4.369476 5.147255 5.114671 30 C 4.402291 4.418034 3.863510 4.443575 4.654167 31 C 3.701141 3.128197 2.571880 3.145234 3.633988 32 H 3.139775 4.480380 5.250587 6.680342 7.698072 33 H 1.080500 2.871960 3.648084 4.916529 5.989358 34 H 4.466495 2.679960 1.935944 2.488353 3.091773 35 H 4.932227 2.749478 2.174856 1.092404 2.157803 36 H 8.176521 5.780904 5.909891 4.970364 5.692494 37 H 8.707567 6.621463 6.870095 6.340757 7.071461 38 H 10.193403 8.406285 8.605151 8.303217 8.890621 39 H 8.722605 7.321433 6.967895 7.094285 7.244777 40 H 6.936953 5.175602 4.653627 4.632538 4.823442 41 H 4.127117 3.854000 2.742944 3.884602 3.840937 42 H 5.596018 6.160372 5.452965 6.197093 6.076522 43 H 5.028729 5.095306 4.710523 5.116181 5.363924 44 H 2.719449 1.090335 2.194335 2.818486 4.239903 45 H 3.304746 1.090101 2.184175 2.749464 4.203856 46 H 6.161390 4.254914 2.808810 2.179204 1.092190 47 H 6.900693 4.732259 3.531394 2.177306 1.092977 48 H 5.943857 4.265938 2.849339 2.183089 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.446041 0.000000 18 C 2.240296 1.373213 0.000000 19 C 7.764368 6.628636 5.715984 0.000000 20 C 3.609996 2.541490 1.473669 4.242385 0.000000 21 C 4.740994 3.035021 2.509688 3.726689 1.406867 22 C 5.999448 4.416059 3.784270 2.458782 2.431345 23 C 6.349125 5.221736 4.284161 1.431829 2.810557 24 C 5.561487 4.957876 3.775787 2.458827 2.431537 25 C 4.174986 3.775449 2.495671 3.727644 1.406173 26 C 3.889968 6.286688 5.796894 10.344785 6.806513 27 C 4.901006 7.280804 6.598307 10.584269 7.417501 28 C 6.155780 8.573535 7.951766 11.923338 8.798976 29 C 6.608705 9.035192 8.600415 12.975318 9.598719 30 C 5.901339 8.262042 8.009218 12.791256 9.143250 31 C 4.558364 6.899290 6.654435 11.545118 7.811506 32 H 6.836904 8.043031 7.168688 9.062225 7.282719 33 H 5.770034 7.660756 7.279122 11.392197 8.156058 34 H 2.451122 4.216451 3.201260 7.138508 3.811725 35 H 2.123234 4.280334 4.347613 9.831568 5.720171 36 H 3.504232 1.079797 2.215897 6.623715 2.944751 37 H 4.848877 2.745513 2.735182 4.590770 2.165788 38 H 6.886335 5.076756 4.656516 2.681513 3.413528 39 H 6.200924 5.896561 4.644272 2.681873 3.413826 40 H 3.796720 4.048561 2.697381 4.599659 2.155364 41 H 4.922307 7.183159 6.325528 9.826355 6.958567 42 H 7.671920 10.100666 9.675905 13.993306 10.668424 43 H 6.544048 8.819990 8.708200 13.683124 9.917240 44 H 3.388470 5.159091 5.030125 9.922186 6.155636 45 H 2.581115 3.968324 3.577424 8.171179 4.521164 46 H 2.783241 4.824176 4.217233 8.616062 5.115779 47 H 2.696560 4.494914 4.407476 9.462216 5.596589 48 H 3.447990 5.726952 5.426145 10.281129 6.552584 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.417933 1.406363 0.000000 24 C 2.795239 2.432366 1.405270 0.000000 25 C 2.419969 2.795378 2.418045 1.388921 0.000000 26 C 8.088384 9.131371 9.083085 7.965645 6.752282 27 C 8.758332 9.668575 9.420945 8.190318 7.102426 28 C 10.143142 11.054457 10.783357 9.531188 8.466810 29 C 10.906827 11.917646 11.772835 10.575148 9.429517 30 C 10.386044 11.496354 11.514274 10.411130 9.176859 31 C 9.028941 10.162179 10.240518 9.189236 7.923917 32 H 8.078751 8.538851 8.263029 7.479433 6.958551 33 H 9.174278 10.148046 10.217726 9.314883 8.249612 34 H 5.150016 6.043792 5.885137 4.757881 3.564376 35 H 6.828095 8.099918 8.429298 7.566350 6.188367 36 H 2.935019 4.259739 5.288808 5.301291 4.302323 37 H 1.084397 2.134167 3.394731 3.879422 3.408141 38 H 2.148509 1.084249 2.162232 3.414823 3.879606 39 H 3.879631 3.415065 2.161237 1.084397 2.149759 40 H 3.401829 3.878668 3.399538 2.143462 1.083310 41 H 8.316753 9.112677 8.733765 7.451286 6.464695 42 H 11.983482 12.983650 12.810287 11.592137 10.468043 43 H 11.113755 12.276310 12.377421 11.320217 10.053203 44 H 7.131694 8.291991 8.601421 7.814589 6.574141 45 H 5.475720 6.573940 6.863411 6.130637 4.938600 46 H 6.473850 7.464252 7.347436 6.188739 4.956564 47 H 6.793760 7.953632 8.115354 7.150792 5.836535 48 H 7.860222 8.966667 8.971522 7.857035 6.571967 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414874 1.389079 0.000000 29 C 2.837586 2.436838 1.388737 0.000000 30 C 2.453157 2.794170 2.386388 1.394482 0.000000 31 C 1.399378 2.384081 2.725362 2.400278 1.388078 32 H 5.647424 5.642724 6.457119 7.210867 7.215390 33 H 3.240868 3.802177 4.219212 4.190950 3.677380 34 H 3.210438 3.628112 5.015579 5.901845 5.657478 35 H 2.779748 4.059232 5.017548 5.078005 4.123751 36 H 7.339908 8.356151 9.643610 10.074544 9.256807 37 H 8.395871 9.206054 10.577499 11.228098 10.583521 38 H 10.111401 10.694280 12.082466 12.916262 12.448732 39 H 8.182423 8.222753 9.510503 10.646804 10.624350 40 H 5.928989 6.162660 7.504957 8.516981 8.356469 41 H 2.152353 1.081703 2.147790 3.409316 3.875718 42 H 3.921132 3.412646 2.151258 1.083758 2.167673 43 H 3.419281 3.877569 3.384401 2.167628 1.083968 44 H 2.763510 4.020738 4.963631 5.023375 4.083197 45 H 3.476525 4.508046 5.735796 6.163299 5.456528 46 H 3.342925 3.674465 4.751923 5.456733 5.238598 47 H 4.026940 4.747726 5.657978 5.979212 5.423388 48 H 2.687673 3.215525 3.949027 4.255508 3.864326 31 32 33 34 35 31 C 0.000000 32 H 6.481135 0.000000 33 H 3.160419 4.169480 0.000000 34 H 4.452796 5.085051 5.046983 0.000000 35 H 2.852101 7.157574 4.801846 3.490835 0.000000 36 H 7.896403 8.849435 8.574889 5.258168 5.223543 37 H 9.203865 8.538948 9.344635 5.682532 6.844433 38 H 11.098596 9.302311 10.985961 7.068744 8.968503 39 H 9.478818 7.521150 9.593888 5.037032 8.101212 40 H 7.162255 6.573610 7.665663 2.771227 5.646720 41 H 3.373574 5.320091 4.368586 3.192506 4.540827 42 H 3.394385 7.988630 4.955568 6.955323 6.084327 43 H 2.138676 7.996669 4.152122 6.577378 4.594295 44 H 2.832467 5.172581 2.672834 3.655918 2.563686 45 H 4.125171 4.623817 3.786830 2.567489 3.040657 46 H 4.264032 7.492506 6.346642 2.675089 3.066912 47 H 4.446218 8.655922 6.894424 3.899599 2.515055 48 H 3.081959 7.937937 5.821011 3.766828 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.310388 0.000000 38 H 4.716623 2.456978 0.000000 39 H 6.315482 4.963789 4.311073 0.000000 40 H 4.776584 4.305614 4.962905 2.471861 0.000000 41 H 8.259628 8.874545 10.160155 7.381643 5.479465 42 H 11.136038 12.310422 13.987646 11.622854 9.535478 43 H 9.765674 11.228326 13.197456 11.585890 9.274834 44 H 6.048917 7.150197 9.102544 8.323714 6.126409 45 H 4.873122 5.588713 7.396608 6.691618 4.616048 46 H 5.834398 6.907050 8.487190 6.414882 4.082699 47 H 5.385025 6.976068 8.879278 7.570931 5.186647 48 H 6.721724 8.137987 9.953665 8.122597 5.738989 41 42 43 44 45 41 H 0.000000 42 H 4.293469 0.000000 43 H 4.959235 2.527067 0.000000 44 H 4.507665 6.024122 4.558356 0.000000 45 H 4.587522 7.222334 6.106134 1.770694 0.000000 46 H 3.520237 6.409186 6.070436 4.785540 4.437334 47 H 4.919923 6.891123 6.000090 4.917686 4.848554 48 H 3.580849 5.150009 4.556917 4.432648 4.762590 46 47 48 46 H 0.000000 47 H 1.774640 0.000000 48 H 1.774591 1.770053 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): 0.2268489 0.0712238 0.0648160 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 3103.0378642985 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000239 -0.000335 0.000352 Rot= 1.000000 0.000012 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3703 3600. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3691 3582. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423230 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000008251 0.000009296 0.000004125 2 9 0.000003077 -0.000000418 0.000011303 3 9 -0.000005722 0.000000296 -0.000001701 4 8 -0.000003124 -0.000000044 -0.000011793 5 7 -0.000003152 -0.000008926 0.000012456 6 7 0.000005632 -0.000005015 0.000006164 7 7 -0.000007293 -0.000007139 0.000007144 8 7 -0.000026446 0.000016093 -0.000018679 9 7 -0.000021076 0.000009513 -0.000018250 10 6 -0.000009317 0.000001910 -0.000021781 11 6 0.000010858 -0.000004855 0.000009160 12 6 0.000016025 -0.000005786 -0.000013930 13 6 -0.000007925 -0.000000722 0.000002204 14 6 0.000027921 0.000020370 0.000008977 15 6 -0.000012419 0.000006911 0.000005389 16 6 0.000030949 -0.000026797 0.000007778 17 6 -0.000001657 0.000002020 -0.000003590 18 6 0.000005129 -0.000004554 0.000010240 19 6 0.000029752 -0.000022065 0.000019890 20 6 0.000002886 0.000002095 -0.000003213 21 6 0.000012063 -0.000011701 -0.000003547 22 6 -0.000004499 0.000006716 -0.000024707 23 6 0.000000618 -0.000000684 -0.000002301 24 6 -0.000021342 0.000007396 0.000004824 25 6 -0.000001258 0.000000390 0.000005423 26 6 -0.000000234 0.000003303 -0.000002584 27 6 0.000008121 -0.000007463 -0.000004524 28 6 -0.000012061 0.000001867 0.000003658 29 6 0.000010694 0.000000935 -0.000006163 30 6 0.000006059 -0.000005023 0.000007092 31 6 -0.000005103 0.000001259 -0.000002406 32 1 0.000005257 -0.000000639 -0.000000357 33 1 0.000004760 0.000007143 -0.000008453 34 1 0.000001974 -0.000008301 0.000025308 35 1 -0.000009545 0.000012303 -0.000005318 36 1 -0.000000196 0.000002510 0.000007091 37 1 -0.000005705 0.000002056 0.000005272 38 1 0.000001508 -0.000002472 0.000007357 39 1 0.000005842 -0.000005339 -0.000002992 40 1 0.000001596 0.000000339 -0.000005161 41 1 -0.000003942 0.000005602 -0.000000680 42 1 -0.000001782 0.000001604 -0.000000815 43 1 -0.000007118 0.000005190 0.000000640 44 1 -0.000011314 0.000010771 -0.000008408 45 1 0.000002247 -0.000004862 0.000005720 46 1 0.000004352 0.000000645 0.000003969 47 1 -0.000007315 -0.000006663 0.000001293 48 1 0.000000476 0.000000934 -0.000011122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030949 RMS 0.000009889 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 0.000034006 RMS 0.000006442 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= -8.26D-08 DEPred=-7.93D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.07D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00186 0.00231 0.00341 0.00434 0.00757 Eigenvalues --- 0.00904 0.01005 0.01214 0.01502 0.01570 Eigenvalues --- 0.01738 0.01809 0.01946 0.02007 0.02023 Eigenvalues --- 0.02083 0.02092 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02153 0.02161 0.02166 0.02168 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02290 0.02405 0.02439 0.02520 0.02937 Eigenvalues --- 0.04343 0.04400 0.04620 0.05055 0.05371 Eigenvalues --- 0.05522 0.05605 0.05941 0.06513 0.06597 Eigenvalues --- 0.07210 0.08261 0.08360 0.09727 0.12740 Eigenvalues --- 0.15662 0.15885 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16019 0.16069 0.16361 0.17289 0.18004 Eigenvalues --- 0.18273 0.19062 0.20633 0.21850 0.22080 Eigenvalues --- 0.22128 0.22828 0.23031 0.23342 0.23644 Eigenvalues --- 0.23983 0.24232 0.24327 0.24735 0.24962 Eigenvalues --- 0.25004 0.25030 0.25098 0.25391 0.25777 Eigenvalues --- 0.26615 0.28198 0.28555 0.28945 0.29863 Eigenvalues --- 0.30776 0.32117 0.32885 0.34344 0.34464 Eigenvalues --- 0.34514 0.34780 0.34842 0.34973 0.35215 Eigenvalues --- 0.35344 0.35386 0.35420 0.35468 0.35535 Eigenvalues --- 0.35571 0.35709 0.35830 0.35915 0.35988 Eigenvalues --- 0.38101 0.38699 0.40774 0.41166 0.41867 Eigenvalues --- 0.42414 0.42607 0.44794 0.45058 0.45704 Eigenvalues --- 0.45977 0.46088 0.46289 0.46387 0.47227 Eigenvalues --- 0.47369 0.47792 0.48584 0.49813 0.50927 Eigenvalues --- 0.51228 0.52451 0.52832 0.54420 0.58535 Eigenvalues --- 0.62337 0.64643 1.26474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.85235026D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03455 0.06160 -0.05617 -0.04597 0.00598 Iteration 1 RMS(Cart)= 0.00081723 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31174 0.00001 0.00001 0.00006 0.00007 3.31181 R2 3.26277 0.00000 -0.00001 -0.00001 -0.00002 3.26275 R3 2.57728 0.00000 -0.00001 0.00000 0.00000 2.57728 R4 2.55718 0.00000 0.00001 0.00000 0.00001 2.55719 R5 2.67231 0.00001 0.00002 -0.00001 0.00001 2.67232 R6 1.84927 0.00003 -0.00001 0.00001 0.00000 1.84927 R7 2.57360 0.00000 0.00000 0.00001 0.00001 2.57361 R8 2.55245 0.00000 -0.00001 0.00000 0.00000 2.55245 R9 2.74901 -0.00001 0.00001 -0.00002 -0.00001 2.74900 R10 2.50397 0.00000 0.00000 -0.00001 -0.00001 2.50396 R11 2.57700 -0.00001 0.00001 0.00000 0.00000 2.57700 R12 2.50569 -0.00002 0.00001 -0.00003 -0.00002 2.50567 R13 2.46843 -0.00003 0.00000 -0.00006 -0.00006 2.46837 R14 2.61989 0.00000 0.00000 0.00001 0.00002 2.61990 R15 2.20027 -0.00003 0.00000 -0.00002 -0.00001 2.20026 R16 2.04396 0.00000 0.00000 0.00001 0.00001 2.04396 R17 2.04185 0.00001 0.00000 0.00002 0.00002 2.04187 R18 2.95342 -0.00001 0.00000 -0.00004 -0.00003 2.95339 R19 2.06043 0.00002 -0.00001 0.00004 0.00003 2.06047 R20 2.05999 0.00001 0.00000 0.00002 0.00001 2.06001 R21 2.97911 -0.00002 0.00000 -0.00005 -0.00005 2.97906 R22 2.89495 0.00000 -0.00001 -0.00002 -0.00003 2.89492 R23 2.91588 0.00001 -0.00001 0.00000 -0.00001 2.91587 R24 2.85523 0.00000 0.00000 0.00000 0.00001 2.85524 R25 2.06434 0.00001 0.00000 0.00003 0.00003 2.06437 R26 2.06394 0.00001 0.00000 0.00001 0.00001 2.06395 R27 2.06543 0.00001 0.00000 0.00003 0.00003 2.06545 R28 2.06413 0.00001 -0.00001 0.00003 0.00002 2.06415 R29 2.59500 0.00000 0.00000 0.00001 0.00001 2.59501 R30 2.04052 0.00001 0.00000 0.00001 0.00001 2.04053 R31 2.78483 0.00000 0.00000 -0.00001 -0.00001 2.78482 R32 2.70576 0.00001 0.00000 0.00002 0.00002 2.70578 R33 2.65859 0.00000 0.00000 -0.00001 -0.00001 2.65859 R34 2.65728 0.00000 0.00000 -0.00001 -0.00001 2.65727 R35 2.62251 -0.00001 0.00001 -0.00001 -0.00001 2.62250 R36 2.04921 0.00001 0.00000 0.00002 0.00001 2.04922 R37 2.65764 0.00000 0.00000 -0.00001 -0.00001 2.65763 R38 2.04893 0.00001 0.00000 0.00002 0.00001 2.04894 R39 2.65558 -0.00001 0.00000 -0.00001 -0.00001 2.65556 R40 2.62468 0.00000 0.00001 0.00000 0.00000 2.62468 R41 2.04921 0.00001 0.00000 0.00001 0.00001 2.04922 R42 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R43 2.64483 0.00000 0.00000 0.00001 0.00001 2.64484 R44 2.64444 -0.00001 0.00000 -0.00002 -0.00002 2.64442 R45 2.62498 0.00000 -0.00001 0.00000 -0.00001 2.62497 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62309 0.00000 0.00000 0.00000 0.00001 2.62310 R51 2.04840 0.00001 0.00000 0.00002 0.00001 2.04842 A1 1.55936 0.00000 0.00000 0.00000 -0.00001 1.55935 A2 1.86045 0.00001 0.00002 -0.00001 0.00000 1.86045 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11339 0.00001 -0.00001 0.00003 0.00003 2.11342 A5 2.26023 -0.00001 0.00000 -0.00004 -0.00003 2.26019 A6 1.78758 -0.00001 0.00000 -0.00003 -0.00003 1.78755 A7 1.78652 0.00000 -0.00001 -0.00002 -0.00002 1.78650 A8 1.96486 0.00001 0.00000 0.00003 0.00003 1.96489 A9 2.01070 0.00001 0.00000 0.00003 0.00003 2.01073 A10 2.12188 0.00000 0.00000 0.00001 0.00001 2.12189 A11 2.15058 -0.00001 0.00000 -0.00004 -0.00004 2.15054 A12 1.93055 0.00000 0.00000 0.00001 0.00001 1.93056 A13 2.14586 0.00001 -0.00001 0.00001 0.00000 2.14586 A14 2.20672 -0.00001 0.00001 -0.00002 -0.00001 2.20671 A15 1.97768 0.00001 0.00001 0.00006 0.00006 1.97775 A16 1.89233 0.00000 -0.00003 -0.00004 -0.00006 1.89227 A17 1.85839 0.00000 0.00001 0.00002 0.00002 1.85841 A18 1.92549 0.00000 -0.00001 -0.00007 -0.00008 1.92542 A19 1.91185 0.00000 0.00002 0.00000 0.00002 1.91187 A20 1.89542 0.00000 0.00001 0.00003 0.00004 1.89546 A21 1.91628 0.00000 0.00001 0.00008 0.00008 1.91637 A22 1.92322 0.00000 0.00001 -0.00002 -0.00001 1.92321 A23 1.87039 0.00001 -0.00001 0.00005 0.00004 1.87044 A24 1.90632 0.00000 -0.00001 -0.00007 -0.00008 1.90624 A25 1.91841 0.00000 -0.00001 -0.00002 -0.00003 1.91839 A26 1.92904 -0.00001 0.00001 -0.00001 0.00000 1.92903 A27 1.95021 0.00000 0.00001 -0.00002 0.00000 1.95020 A28 1.93435 0.00000 0.00001 0.00002 0.00003 1.93438 A29 1.88100 0.00000 -0.00002 -0.00002 -0.00003 1.88096 A30 1.91051 -0.00001 0.00001 -0.00001 0.00000 1.91051 A31 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A32 1.88871 0.00000 -0.00002 0.00003 0.00001 1.88873 A33 1.92693 -0.00001 0.00002 -0.00006 -0.00004 1.92689 A34 1.92350 0.00001 -0.00001 0.00004 0.00004 1.92354 A35 1.93220 0.00001 -0.00001 0.00002 0.00001 1.93220 A36 1.89559 0.00000 0.00000 -0.00001 -0.00001 1.89558 A37 1.89639 0.00000 0.00001 -0.00001 0.00000 1.89638 A38 1.88828 0.00000 0.00000 0.00001 0.00000 1.88829 A39 1.98023 0.00000 0.00000 -0.00002 -0.00001 1.98021 A40 2.14076 0.00000 -0.00004 -0.00007 -0.00011 2.14065 A41 2.16183 -0.00001 0.00004 0.00009 0.00013 2.16195 A42 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10352 0.00000 -0.00001 -0.00001 -0.00002 2.10350 A44 2.24811 0.00000 0.00000 0.00001 0.00001 2.24812 A45 1.98892 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08809 -0.00001 0.00001 -0.00002 -0.00001 2.08808 A47 2.20610 0.00001 0.00000 0.00003 0.00003 2.20613 A48 2.11521 0.00000 0.00000 0.00002 0.00003 2.11524 A49 2.09638 0.00000 0.00000 0.00000 0.00001 2.09638 A50 2.07159 0.00000 -0.00001 -0.00003 -0.00003 2.07156 A51 2.11039 0.00000 0.00000 0.00001 0.00001 2.11041 A52 2.09813 0.00000 0.00000 0.00003 0.00003 2.09815 A53 2.07454 0.00000 0.00000 -0.00003 -0.00004 2.07450 A54 2.09171 0.00001 0.00000 0.00002 0.00002 2.09174 A55 2.09820 0.00000 0.00000 0.00000 0.00000 2.09819 A56 2.09324 -0.00001 0.00000 -0.00002 -0.00002 2.09322 A57 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 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D102 0.01222 0.00000 0.00003 -0.00005 -0.00002 0.01219 D103 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D104 -3.14063 0.00000 0.00001 -0.00003 -0.00002 -3.14065 D105 -0.00852 0.00000 -0.00003 0.00010 0.00007 -0.00845 D106 3.13091 0.00000 -0.00001 0.00001 0.00000 3.13091 D107 -3.13861 0.00000 -0.00001 0.00007 0.00007 -3.13855 D108 0.00082 0.00000 0.00002 -0.00002 -0.00001 0.00082 D109 3.14076 0.00000 0.00000 0.00001 0.00000 3.14076 D110 -0.00098 0.00000 -0.00001 0.00003 0.00002 -0.00095 D111 -0.00169 0.00000 -0.00002 0.00003 0.00002 -0.00168 D112 3.13976 0.00000 -0.00002 0.00006 0.00004 3.13980 D113 -3.14083 0.00000 0.00001 -0.00002 -0.00001 -3.14084 D114 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D115 0.00090 0.00000 0.00002 -0.00005 -0.00003 0.00087 D116 -3.14080 0.00000 0.00001 -0.00002 -0.00001 -3.14081 D117 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00005 D118 -3.14103 0.00000 -0.00001 0.00002 0.00001 -3.14102 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D121 3.13857 0.00000 0.00001 -0.00009 -0.00007 3.13850 D122 -0.00090 0.00000 -0.00001 0.00001 0.00000 -0.00090 D123 -0.00354 0.00000 0.00001 -0.00007 -0.00006 -0.00361 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004785 0.000006 NO RMS Displacement 0.000817 0.000004 NO Predicted change in Energy=-3.377515D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977651 7.979483 6.708704 2 9 0 -1.989765 10.824950 2.785781 3 9 0 2.388966 9.337190 -0.082976 4 8 0 1.104568 8.426487 4.470766 5 7 0 1.120630 11.247132 5.075793 6 7 0 2.165956 10.972320 5.904362 7 7 0 2.659734 12.732728 4.558397 8 7 0 -0.490472 7.369139 6.505028 9 7 0 3.757340 4.163840 12.008369 10 6 0 3.056685 11.888126 5.552747 11 6 0 1.437843 12.295862 4.285903 12 6 0 -0.095184 10.449151 5.110296 13 6 0 -0.041677 9.199421 4.173352 14 6 0 -1.346585 8.339425 4.380286 15 6 0 -1.372180 7.107276 3.451824 16 6 0 -1.471424 7.889659 5.817306 17 6 0 -2.190743 7.268482 8.071166 18 6 0 -0.870307 7.016296 7.790840 19 6 0 2.974067 4.648574 11.296206 20 6 0 0.117918 6.414213 8.703304 21 6 0 -0.126343 6.325190 10.085939 22 6 0 0.802806 5.745473 10.938292 23 6 0 2.010556 5.244381 10.420522 24 6 0 2.269776 5.333937 9.042281 25 6 0 1.330852 5.913058 8.198394 26 6 0 0.080903 9.646711 2.713315 27 6 0 1.194442 9.282384 1.947713 28 6 0 1.299040 9.706310 0.629049 29 6 0 0.331358 10.491351 0.015950 30 6 0 -0.784108 10.862383 0.766051 31 6 0 -0.886088 10.438538 2.083900 32 1 0 4.022742 11.953053 6.034841 33 1 0 0.759591 12.703934 3.550409 34 1 0 0.927939 7.981604 5.324299 35 1 0 -2.204540 8.973458 4.145140 36 1 0 -2.741469 7.062968 8.976946 37 1 0 -1.042683 6.725841 10.505141 38 1 0 0.604041 5.685238 12.002469 39 1 0 3.200181 4.947937 8.640687 40 1 0 1.529419 5.973590 7.135155 41 1 0 1.970855 8.670079 2.386277 42 1 0 0.448821 10.801550 -1.015803 43 1 0 -1.573057 11.473625 0.343034 44 1 0 -0.935294 11.089418 4.839844 45 1 0 -0.223266 10.125240 6.143259 46 1 0 -0.493382 6.482130 3.624441 47 1 0 -2.267731 6.510083 3.641502 48 1 0 -1.382443 7.413791 2.403460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945901 0.000000 3 F 8.761899 5.442102 0.000000 4 O 4.676825 4.262240 4.818260 0.000000 5 N 5.489976 3.885479 5.645304 2.884849 0.000000 6 N 6.005059 5.197815 6.210604 3.108538 1.361894 7 N 7.680969 5.329130 5.757199 4.579294 2.200804 8 N 2.569059 5.293705 7.454273 2.792913 4.435898 9 N 9.381135 12.745812 13.222580 9.056646 10.256017 10 C 7.281960 5.852615 6.222098 4.118785 2.094438 11 C 6.633075 4.020254 5.361481 3.888098 1.350697 12 C 4.118590 3.022256 5.863236 2.437124 1.454706 13 C 4.066473 2.891841 4.903401 1.414128 2.521602 14 C 2.865566 3.022245 5.905132 2.454366 3.876292 15 C 3.734375 3.827025 5.622592 2.985438 5.098017 16 C 1.752535 4.251442 7.198006 2.955857 4.305951 17 C 1.726571 6.373708 9.578273 5.016266 5.980560 18 C 2.557274 6.388243 8.832122 4.112379 5.406966 19 C 8.219676 11.628181 12.321171 8.022113 9.255795 20 C 4.001381 7.675546 9.534159 4.789270 6.125470 21 C 4.719360 8.775676 10.899806 6.120520 7.133164 22 C 6.096890 10.003148 11.699773 7.007695 8.046003 23 C 6.792686 10.268135 11.279085 6.807806 8.086478 24 C 6.322973 9.350867 9.965468 5.640951 7.212451 25 C 5.005247 8.028049 9.023601 4.501527 6.184430 26 C 5.300711 2.383519 3.638984 2.371806 3.037051 27 C 6.463046 3.636075 2.356605 2.665789 3.694667 28 C 7.631135 4.088898 1.353207 4.053955 4.709510 29 C 7.877308 3.629168 2.361276 4.970603 5.176501 30 C 6.959733 2.352513 3.621527 4.819294 4.727572 31 C 5.640071 1.363837 4.078517 3.702457 3.692176 32 H 8.077677 6.926705 6.851252 4.837224 3.136934 33 H 6.801636 3.416752 5.214530 4.388920 2.139957 34 H 4.143696 4.800176 5.762885 0.978590 3.280634 35 H 2.856142 2.306948 6.253764 3.369778 4.134303 36 H 2.457784 7.283412 10.657187 6.079214 6.902321 37 H 4.441695 8.791370 11.432567 6.626957 7.389169 38 H 6.790878 10.867006 12.750714 8.030662 8.898335 39 H 7.147618 9.785436 9.799282 5.820666 7.530795 40 H 4.951681 7.405228 8.009622 3.646392 5.676119 41 H 6.606665 4.526542 2.591731 2.270437 3.820678 42 H 8.909141 4.516557 2.603590 6.014430 6.144706 43 H 7.396194 2.561530 4.521446 5.787305 5.450345 44 H 4.163600 2.324012 6.193155 3.374678 2.075419 45 H 3.537039 3.857820 6.797851 2.728761 2.050410 46 H 4.233951 4.669325 5.495839 2.655228 5.236097 47 H 3.474313 4.407675 6.599174 3.966444 5.998151 48 H 4.625995 3.485830 4.909720 3.388883 5.301060 6 7 8 9 10 6 N 0.000000 7 N 2.270347 0.000000 8 N 4.516671 6.517765 0.000000 9 N 9.281530 11.407570 7.655365 0.000000 10 C 1.325041 1.363691 5.823264 10.091113 0.000000 11 C 2.213893 1.325943 5.737204 11.451913 2.095660 12 C 2.452958 3.620621 3.404116 10.096063 3.492949 13 C 3.318616 4.464319 2.998010 10.058683 4.328015 14 C 4.646815 5.948397 2.487753 10.083313 5.775529 15 C 5.785491 7.009033 3.188736 10.401455 6.847281 16 C 4.768743 6.488963 1.306205 8.919135 6.046611 17 C 6.115086 8.107074 2.313836 7.779464 7.430951 18 C 5.331774 7.455701 1.386392 6.880347 6.645679 19 C 8.349539 10.528553 6.508448 1.164328 9.241497 20 C 5.727554 7.972749 2.472739 5.406757 6.966067 21 C 6.658531 8.909124 3.747711 4.842537 7.850335 22 C 7.383668 9.642249 4.895170 3.517940 8.474447 23 C 7.295830 9.532119 5.108897 2.596166 8.302347 24 C 6.453578 8.660219 4.265990 3.518473 7.466824 25 C 5.617483 7.843686 2.881819 4.843915 6.758653 26 C 4.035773 4.424726 4.459920 11.400705 4.684186 27 C 4.410759 4.568110 5.221932 11.575178 4.822252 28 C 5.493928 5.143002 6.572051 12.893841 5.665018 29 C 6.186314 5.574849 7.247879 13.985452 6.327283 30 C 5.925977 5.453451 6.724941 13.852254 6.222242 31 C 4.918925 4.894824 5.396674 12.626494 5.447904 32 H 2.103929 2.155359 6.449996 9.819639 1.081618 33 H 3.243061 2.151142 6.225148 12.387768 3.154606 34 H 3.288395 5.114578 1.944511 8.201074 4.454735 35 H 5.117767 6.161498 3.328805 10.977559 6.177146 36 H 6.986173 8.991260 3.357247 7.734920 8.284074 37 H 7.035276 9.227911 4.088969 5.644799 8.245011 38 H 8.220688 10.455008 5.852806 3.501139 9.278480 39 H 6.697035 8.806824 4.903487 3.502358 7.597512 40 H 5.187228 7.321424 2.534675 5.655709 6.310174 41 H 4.208954 4.658087 4.971387 10.774153 4.643424 42 H 7.132068 6.299944 8.320254 14.987814 7.150347 43 H 6.720112 6.105010 7.482578 14.762322 6.981937 44 H 3.280954 3.962815 4.100144 11.016905 4.133044 45 H 2.546173 4.197913 2.792556 9.261913 3.770219 46 H 5.694904 7.062889 3.014063 9.681599 6.748788 47 H 6.685033 7.990114 3.477989 10.574063 7.805486 48 H 6.124588 7.019547 4.197674 11.368106 7.045817 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433597 1.562866 0.000000 14 C 4.838940 2.559270 1.576451 0.000000 15 C 5.959306 3.943270 2.582230 1.543012 0.000000 16 C 5.497604 2.990802 2.542093 1.510927 2.493488 17 C 7.264254 4.824393 4.851799 3.934732 4.694076 18 C 6.744327 4.423870 4.305680 3.689091 4.368892 19 C 10.487390 9.018453 8.974407 8.950998 9.298893 20 C 7.473247 5.407018 5.320087 4.953756 5.502616 21 C 8.469712 6.462589 6.574729 6.172569 6.795237 22 C 9.357624 7.542977 7.642468 7.372646 7.914056 23 C 9.364023 7.728019 7.673405 7.571931 7.967185 24 C 8.472522 6.871605 6.632590 6.621573 6.903752 25 C 7.487270 5.669751 5.374475 5.256793 5.591285 26 C 3.366351 2.533857 1.531927 2.554508 3.017544 27 C 3.821966 3.609212 2.547223 3.641896 3.685240 28 C 4.483037 4.751552 3.823159 4.789518 4.675302 29 C 4.765823 5.112346 4.369466 5.147204 5.114609 30 C 4.402418 4.417900 3.863463 4.443466 4.654034 31 C 3.701232 3.128052 2.571818 3.145111 3.633842 32 H 3.139746 4.480382 5.250441 6.680235 7.697968 33 H 1.080509 2.871922 3.648520 4.916667 5.989720 34 H 4.466664 2.679807 1.935953 2.488505 3.092113 35 H 4.932051 2.749286 2.174817 1.092419 2.157811 36 H 8.176534 5.781007 5.909976 4.970345 5.692442 37 H 8.709595 6.623077 6.871110 6.341124 7.071304 38 H 10.195144 8.407487 8.605900 8.303453 8.890511 39 H 8.721352 7.320277 6.967198 7.094103 7.245243 40 H 6.935254 5.173977 4.652592 4.632265 4.824049 41 H 4.127830 3.854075 2.743014 3.884689 3.841045 42 H 5.596358 6.160293 5.452957 6.197041 6.076462 43 H 5.028699 5.095139 4.710464 5.116044 5.363761 44 H 2.719215 1.090353 2.194277 2.818301 4.239685 45 H 3.304641 1.090108 2.184181 2.749374 4.203800 46 H 6.161708 4.254831 2.808739 2.179174 1.092195 47 H 6.900852 4.732184 3.531390 2.177338 1.092991 48 H 5.944091 4.265841 2.849323 2.183099 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.446050 0.000000 18 C 2.240299 1.373220 0.000000 19 C 7.764366 6.628730 5.716022 0.000000 20 C 3.609977 2.541513 1.473663 4.242430 0.000000 21 C 4.741100 3.034939 2.509699 3.726705 1.406864 22 C 5.999513 4.416028 3.784277 2.458793 2.431348 23 C 6.349117 5.221817 4.284190 1.431839 2.810591 24 C 5.561363 4.958000 3.775786 2.458847 2.431542 25 C 4.174840 3.775579 2.495663 3.727669 1.406165 26 C 3.889950 6.286725 5.796994 10.344940 6.806642 27 C 4.901049 7.280931 6.598521 10.584592 7.417771 28 C 6.155786 8.573604 7.951948 11.923701 8.799236 29 C 6.608673 9.035174 8.600518 12.975598 9.598892 30 C 5.901243 8.261927 8.009212 12.791383 9.143296 31 C 4.558258 6.899183 6.654408 11.545175 7.811513 32 H 6.836984 8.043582 7.169172 9.062952 7.283344 33 H 5.770052 7.660669 7.279221 11.392547 8.156266 34 H 2.451214 4.216633 3.201457 7.138586 3.811892 35 H 2.123257 4.280281 4.347619 9.831599 5.720176 36 H 3.504248 1.079803 2.215914 6.623867 2.944801 37 H 4.849132 2.745312 2.735234 4.590762 2.165807 38 H 6.886455 5.076675 4.656526 2.681511 3.413533 39 H 6.200735 5.896723 4.644267 2.681889 3.413830 40 H 3.796460 4.048761 2.697376 4.599677 2.155360 41 H 4.922428 7.183406 6.325859 9.826788 6.958961 42 H 7.671886 10.100637 9.676012 13.993626 10.668612 43 H 6.543913 8.819795 8.708126 13.683189 9.917216 44 H 3.388410 5.159180 5.030201 9.922308 6.155739 45 H 2.581078 3.968482 3.577530 8.171272 4.521279 46 H 2.783229 4.824183 4.217379 8.616329 5.115971 47 H 2.696564 4.494777 4.407499 9.462355 5.596638 48 H 3.448001 5.726897 5.426246 10.281369 6.552731 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.417940 1.406357 0.000000 24 C 2.795209 2.432328 1.405263 0.000000 25 C 2.419937 2.795346 2.418053 1.388922 0.000000 26 C 8.088945 9.131869 9.083232 7.965362 6.751935 27 C 8.759007 9.669210 9.421253 8.190206 7.102252 28 C 10.143789 11.055087 10.783691 9.531130 8.466685 29 C 10.907386 11.918186 11.773085 10.575019 9.429324 30 C 10.386486 11.496762 11.514378 10.410855 9.176524 31 C 9.029367 10.162552 10.240560 9.188879 7.923498 32 H 8.080789 8.540835 8.263738 7.478655 6.957641 33 H 9.175315 10.149033 10.218038 9.314407 8.249006 34 H 5.150576 6.044241 5.885230 4.757526 3.563936 35 H 6.828273 8.100057 8.429322 7.566215 6.188208 36 H 2.934802 4.259642 5.288942 5.301546 4.302585 37 H 1.084403 2.134143 3.394724 3.879399 3.408132 38 H 2.148508 1.084255 2.162220 3.414791 3.879580 39 H 3.879606 3.415034 2.161226 1.084401 2.149761 40 H 3.401808 3.878641 3.399540 2.143459 1.083314 41 H 8.317544 9.113430 8.734190 7.451280 6.464632 42 H 11.984043 12.984206 12.810569 11.592055 10.467892 43 H 11.114116 12.276642 12.377461 11.319896 10.052825 44 H 7.132586 8.292756 8.601538 7.813994 6.573430 45 H 5.476724 6.574764 6.863507 6.129941 4.937747 46 H 6.473817 7.464260 7.347683 6.189215 4.957088 47 H 6.793416 7.953362 8.115470 7.151273 5.837080 48 H 7.860237 8.966714 8.971737 7.857382 6.572323 26 27 28 29 30 26 C 0.000000 27 C 1.399589 0.000000 28 C 2.414865 1.389074 0.000000 29 C 2.837591 2.436847 1.388737 0.000000 30 C 2.453149 2.794169 2.386374 1.394482 0.000000 31 C 1.399366 2.384082 2.725351 2.400288 1.388082 32 H 5.647109 5.642372 6.456701 7.210405 7.214951 33 H 3.241599 3.803254 4.220320 4.191815 3.677903 34 H 3.210496 3.628277 5.015745 5.901975 5.657528 35 H 2.779684 4.059212 5.017474 5.077892 4.123580 36 H 7.339931 8.356275 9.643669 10.074499 9.256653 37 H 8.396813 9.207074 10.578471 11.228988 10.584315 38 H 10.112137 10.695146 12.083324 12.917032 12.449373 39 H 8.181816 8.222307 9.510142 10.646393 10.623800 40 H 5.928126 6.161971 7.504378 8.516372 8.355728 41 H 2.152367 1.081700 2.147780 3.409316 3.875713 42 H 3.921140 3.412659 2.151271 1.083760 2.167675 43 H 3.419274 3.877575 3.384399 2.167636 1.083975 44 H 2.763365 4.020643 4.963470 5.023151 4.082915 45 H 3.476496 4.508094 5.735802 6.163243 5.456399 46 H 3.342832 3.674452 4.751893 5.456671 5.238467 47 H 4.026915 4.747759 5.657967 5.979162 5.423271 48 H 2.687623 3.215538 3.948991 4.255430 3.864181 31 32 33 34 35 31 C 0.000000 32 H 6.480764 0.000000 33 H 3.160843 4.169458 0.000000 34 H 4.452797 5.084789 5.047319 0.000000 35 H 2.851926 7.157374 4.801690 3.490933 0.000000 36 H 7.896264 8.850054 8.574685 5.258353 5.223468 37 H 9.204669 8.542005 9.346341 5.683433 6.844801 38 H 11.099205 9.305138 10.987430 7.069381 8.968731 39 H 9.478173 7.519221 9.592857 5.036333 8.100974 40 H 7.161397 6.571250 7.664240 2.770036 5.646401 41 H 3.373575 5.319791 4.369709 3.192749 4.540877 42 H 3.394396 7.988145 4.956404 6.955469 6.084207 43 H 2.138679 7.996217 4.152369 6.577401 4.594085 44 H 2.832189 5.172620 2.672441 3.655795 2.563374 45 H 4.125031 4.623985 3.786627 2.567322 3.040481 46 H 4.263878 7.492423 6.347147 2.675462 3.066905 47 H 4.446101 8.655867 6.894691 3.899934 2.515127 48 H 3.081814 7.937748 5.821462 3.767171 2.478277 36 37 38 39 40 36 H 0.000000 37 H 2.309742 0.000000 38 H 4.716393 2.456938 0.000000 39 H 6.315824 4.963771 4.311047 0.000000 40 H 4.776968 4.305623 4.962884 2.471849 0.000000 41 H 8.259886 8.875664 10.161131 7.381275 5.478846 42 H 11.135977 12.311301 13.988429 11.622503 9.534936 43 H 9.765425 11.229033 13.198016 11.585313 9.274085 44 H 6.048982 7.151778 9.103730 8.322641 6.124946 45 H 4.873257 5.590472 7.397864 6.690411 4.614321 46 H 5.834431 6.906892 8.487092 6.415519 4.083559 47 H 5.384893 6.975445 8.878807 7.571672 5.187657 48 H 6.721663 8.137932 9.953642 8.123047 5.739517 41 42 43 44 45 41 H 0.000000 42 H 4.293473 0.000000 43 H 4.959237 2.527076 0.000000 44 H 4.507649 6.023890 4.558033 0.000000 45 H 4.587654 7.222276 6.105955 1.770738 0.000000 46 H 3.520318 6.409135 6.070285 4.785353 4.437303 47 H 4.920039 6.891069 5.999934 4.917492 4.848503 48 H 3.580944 5.149932 4.556747 4.432397 4.762535 46 47 48 46 H 0.000000 47 H 1.774651 0.000000 48 H 1.774603 1.770076 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): 0.2268575 0.0712213 0.0648131 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 3103.0326937660 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000920 -0.000214 0.000346 Rot= 1.000000 0.000011 -0.000012 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3630 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3250 2730. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423234 A.U. after 7 cycles NFock= 7 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 -0.000007001 0.000000970 -0.000001806 2 9 -0.000004351 0.000001996 0.000003726 3 9 -0.000007999 0.000000824 0.000000888 4 8 -0.000001218 0.000007408 -0.000010973 5 7 -0.000004151 -0.000016350 0.000008300 6 7 0.000003051 -0.000003039 -0.000003801 7 7 -0.000000787 -0.000020169 0.000003995 8 7 -0.000008051 0.000006155 -0.000015566 9 7 -0.000010722 0.000004091 -0.000009614 10 6 0.000005266 0.000018211 -0.000006700 11 6 -0.000002912 0.000002251 0.000002558 12 6 0.000012071 0.000009558 -0.000007712 13 6 -0.000004883 -0.000002789 0.000009796 14 6 0.000019313 0.000016353 0.000004043 15 6 -0.000012550 -0.000002375 0.000000871 16 6 -0.000000459 -0.000004945 0.000008508 17 6 0.000003871 0.000008023 0.000003508 18 6 -0.000001810 -0.000006156 0.000005250 19 6 0.000013128 -0.000013477 0.000005890 20 6 0.000000846 0.000001638 -0.000002806 21 6 0.000005987 -0.000008278 0.000005062 22 6 -0.000009079 0.000006410 -0.000012647 23 6 0.000004552 -0.000002410 -0.000001526 24 6 -0.000012765 0.000004090 -0.000000224 25 6 0.000007094 -0.000001963 -0.000001333 26 6 0.000009889 -0.000002420 -0.000004777 27 6 -0.000000134 -0.000005557 0.000002101 28 6 -0.000002374 0.000002223 -0.000004620 29 6 0.000004367 -0.000001292 -0.000002513 30 6 -0.000001024 -0.000000408 0.000007153 31 6 0.000000664 0.000008036 -0.000011247 32 1 0.000003752 -0.000003677 -0.000000082 33 1 0.000006568 0.000003907 -0.000003553 34 1 -0.000001362 -0.000008944 0.000014459 35 1 -0.000004648 0.000002088 0.000001105 36 1 0.000001591 0.000002938 0.000002697 37 1 -0.000000297 -0.000000172 0.000002669 38 1 0.000000963 -0.000001398 0.000003392 39 1 0.000003065 -0.000003997 -0.000003239 40 1 0.000000939 -0.000001570 0.000000051 41 1 -0.000002472 0.000002880 0.000001437 42 1 -0.000001088 0.000000566 0.000001264 43 1 -0.000003142 0.000003183 0.000002026 44 1 -0.000001887 0.000002216 0.000003142 45 1 0.000000129 -0.000004272 0.000001971 46 1 0.000001435 0.000000878 0.000001826 47 1 -0.000001094 -0.000000044 0.000000469 48 1 -0.000000284 -0.000001188 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020169 RMS 0.000006336 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 0.000019805 RMS 0.000003760 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= -4.06D-08 DEPred=-3.38D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.11D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00147 0.00230 0.00322 0.00391 0.00739 Eigenvalues --- 0.00906 0.01011 0.01230 0.01516 0.01571 Eigenvalues --- 0.01738 0.01811 0.01974 0.02008 0.02027 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02134 0.02160 0.02161 0.02165 0.02166 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02286 0.02427 0.02443 0.02585 0.03048 Eigenvalues --- 0.04380 0.04454 0.04796 0.05093 0.05400 Eigenvalues --- 0.05512 0.05596 0.05976 0.06594 0.06607 Eigenvalues --- 0.07264 0.08263 0.08382 0.09716 0.12790 Eigenvalues --- 0.15710 0.15923 0.15976 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16035 0.16296 0.17245 0.18030 Eigenvalues --- 0.18530 0.19089 0.20808 0.22029 0.22080 Eigenvalues --- 0.22302 0.22900 0.23111 0.23530 0.23772 Eigenvalues --- 0.24011 0.24164 0.24696 0.24863 0.24964 Eigenvalues --- 0.25002 0.25083 0.25300 0.25771 0.25877 Eigenvalues --- 0.26677 0.28319 0.28654 0.29015 0.29992 Eigenvalues --- 0.31304 0.32081 0.32886 0.34387 0.34456 Eigenvalues --- 0.34491 0.34812 0.34906 0.35069 0.35295 Eigenvalues --- 0.35372 0.35388 0.35421 0.35457 0.35485 Eigenvalues --- 0.35633 0.35821 0.35920 0.35953 0.36163 Eigenvalues --- 0.37412 0.38149 0.40602 0.41183 0.41867 Eigenvalues --- 0.42402 0.42590 0.44783 0.45140 0.45780 Eigenvalues --- 0.46061 0.46209 0.46371 0.46580 0.47188 Eigenvalues --- 0.47417 0.48176 0.49355 0.49578 0.50758 Eigenvalues --- 0.51469 0.52479 0.52865 0.54329 0.58613 Eigenvalues --- 0.62253 0.63288 1.25632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.12321228D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35787 -0.27223 -0.12749 0.02879 0.01306 Iteration 1 RMS(Cart)= 0.00086227 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31181 0.00000 0.00003 0.00002 0.00005 3.31186 R2 3.26275 0.00001 -0.00001 0.00001 0.00000 3.26275 R3 2.57728 0.00001 0.00000 0.00001 0.00001 2.57729 R4 2.55719 -0.00001 0.00001 -0.00001 0.00000 2.55719 R5 2.67232 0.00000 0.00000 0.00001 0.00001 2.67232 R6 1.84927 0.00002 0.00000 0.00002 0.00002 1.84929 R7 2.57361 0.00000 0.00000 0.00000 0.00001 2.57362 R8 2.55245 0.00000 0.00000 0.00001 0.00000 2.55245 R9 2.74900 -0.00001 0.00000 -0.00002 -0.00003 2.74897 R10 2.50396 0.00001 0.00000 0.00001 0.00000 2.50397 R11 2.57700 -0.00001 0.00000 -0.00002 -0.00001 2.57699 R12 2.50567 -0.00001 -0.00001 -0.00001 -0.00002 2.50565 R13 2.46837 -0.00002 -0.00002 -0.00003 -0.00005 2.46832 R14 2.61990 0.00000 0.00001 0.00000 0.00001 2.61991 R15 2.20026 -0.00001 -0.00001 -0.00001 -0.00001 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04397 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95339 0.00000 -0.00001 -0.00001 -0.00002 2.95337 R19 2.06047 0.00000 0.00001 0.00000 0.00001 2.06048 R20 2.06001 0.00000 0.00001 0.00001 0.00001 2.06002 R21 2.97906 -0.00001 -0.00003 0.00001 -0.00002 2.97904 R22 2.89492 0.00001 -0.00001 0.00002 0.00001 2.89493 R23 2.91587 0.00001 0.00000 0.00003 0.00002 2.91589 R24 2.85524 0.00000 0.00000 -0.00001 -0.00001 2.85523 R25 2.06437 0.00000 0.00001 0.00000 0.00002 2.06439 R26 2.06395 0.00000 0.00001 0.00001 0.00001 2.06396 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R29 2.59501 0.00000 0.00001 0.00001 0.00001 2.59502 R30 2.04053 0.00000 0.00001 0.00000 0.00000 2.04053 R31 2.78482 0.00000 -0.00001 0.00001 0.00000 2.78482 R32 2.70578 0.00000 0.00001 0.00000 0.00001 2.70579 R33 2.65859 0.00000 0.00000 0.00001 0.00001 2.65859 R34 2.65727 0.00000 -0.00001 0.00001 0.00000 2.65727 R35 2.62250 -0.00001 0.00000 -0.00002 -0.00002 2.62248 R36 2.04922 0.00000 0.00001 0.00000 0.00000 2.04923 R37 2.65763 0.00000 -0.00001 0.00001 0.00000 2.65763 R38 2.04894 0.00000 0.00001 0.00001 0.00001 2.04896 R39 2.65556 0.00000 -0.00001 -0.00001 -0.00001 2.65555 R40 2.62468 -0.00001 0.00000 -0.00001 0.00000 2.62468 R41 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64484 0.00000 0.00001 -0.00001 0.00000 2.64484 R44 2.64442 0.00001 -0.00001 0.00002 0.00001 2.64443 R45 2.62497 0.00000 -0.00001 0.00000 0.00000 2.62497 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 -0.00001 2.62433 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62310 -0.00001 0.00000 -0.00001 -0.00001 2.62309 R51 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 A1 1.55935 -0.00001 0.00000 -0.00002 -0.00003 1.55932 A2 1.86045 0.00000 -0.00002 0.00006 0.00004 1.86049 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11342 0.00001 0.00001 0.00006 0.00007 2.11349 A5 2.26019 -0.00001 -0.00001 -0.00006 -0.00007 2.26012 A6 1.78755 0.00000 -0.00001 0.00000 -0.00001 1.78754 A7 1.78650 0.00001 -0.00001 0.00001 0.00001 1.78650 A8 1.96489 0.00000 0.00001 0.00001 0.00002 1.96492 A9 2.01073 0.00000 0.00001 -0.00001 0.00001 2.01074 A10 2.12189 0.00000 0.00001 0.00000 0.00001 2.12190 A11 2.15054 0.00000 -0.00002 0.00001 -0.00001 2.15053 A12 1.93056 0.00000 0.00001 -0.00001 0.00000 1.93056 A13 2.14586 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20671 -0.00001 -0.00001 -0.00002 -0.00003 2.20668 A15 1.97775 0.00000 0.00003 0.00001 0.00004 1.97779 A16 1.89227 0.00000 -0.00002 -0.00004 -0.00006 1.89221 A17 1.85841 0.00000 0.00000 0.00006 0.00006 1.85847 A18 1.92542 0.00000 -0.00003 -0.00002 -0.00005 1.92537 A19 1.91187 0.00000 0.00001 0.00000 0.00001 1.91187 A20 1.89546 0.00000 0.00002 -0.00001 0.00001 1.89547 A21 1.91637 0.00000 0.00003 0.00000 0.00003 1.91640 A22 1.92321 0.00000 -0.00002 0.00001 -0.00001 1.92320 A23 1.87044 0.00000 0.00000 -0.00002 -0.00002 1.87042 A24 1.90624 0.00000 -0.00003 0.00000 -0.00003 1.90622 A25 1.91839 0.00000 0.00001 0.00000 0.00000 1.91839 A26 1.92903 0.00000 0.00001 0.00001 0.00002 1.92906 A27 1.95020 0.00000 0.00000 0.00002 0.00001 1.95022 A28 1.93438 0.00000 0.00001 -0.00001 -0.00001 1.93437 A29 1.88096 0.00000 -0.00002 0.00004 0.00003 1.88099 A30 1.91051 0.00000 0.00000 -0.00004 -0.00005 1.91046 A31 1.89749 0.00000 0.00000 0.00001 0.00002 1.89751 A32 1.88873 0.00000 0.00001 -0.00002 -0.00001 1.88872 A33 1.92689 -0.00001 -0.00002 -0.00003 -0.00005 1.92685 A34 1.92354 0.00000 0.00002 0.00002 0.00004 1.92358 A35 1.93220 0.00001 0.00000 0.00003 0.00003 1.93224 A36 1.89558 0.00000 0.00000 -0.00001 -0.00001 1.89557 A37 1.89638 0.00000 0.00000 -0.00002 -0.00002 1.89637 A38 1.88829 0.00000 0.00000 0.00000 0.00001 1.88829 A39 1.98021 0.00001 -0.00001 0.00002 0.00001 1.98022 A40 2.14065 0.00001 -0.00005 0.00002 -0.00003 2.14062 A41 2.16195 -0.00002 0.00006 -0.00004 0.00002 2.16197 A42 1.93134 0.00000 0.00000 0.00002 0.00003 1.93137 A43 2.10350 0.00000 -0.00001 -0.00002 -0.00003 2.10347 A44 2.24812 0.00000 0.00000 0.00000 0.00000 2.24812 A45 1.98890 0.00000 -0.00001 -0.00003 -0.00003 1.98887 A46 2.08808 0.00000 -0.00001 -0.00001 -0.00001 2.08806 A47 2.20613 0.00001 0.00001 0.00003 0.00005 2.20618 A48 2.11524 0.00000 0.00001 0.00001 0.00002 2.11526 A49 2.09638 0.00000 0.00000 0.00001 0.00001 2.09640 A50 2.07156 0.00000 -0.00001 -0.00002 -0.00003 2.07153 A51 2.11041 0.00000 0.00001 0.00001 0.00002 2.11042 A52 2.09815 0.00000 0.00001 0.00002 0.00003 2.09818 A53 2.07450 0.00000 -0.00002 -0.00003 -0.00005 2.07445 A54 2.09174 0.00000 0.00001 0.00001 0.00002 2.09175 A55 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A56 2.09322 0.00000 -0.00001 -0.00001 -0.00002 2.09321 A57 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A58 2.09695 0.00000 0.00001 0.00001 0.00002 2.09697 A59 2.09069 0.00000 -0.00002 -0.00002 -0.00003 2.09066 A60 2.09183 0.00000 0.00001 0.00001 0.00002 2.09185 A61 2.09301 0.00000 -0.00001 -0.00001 -0.00001 2.09300 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11012 0.00000 0.00001 0.00000 0.00001 2.11013 A64 2.08358 0.00000 0.00000 0.00001 0.00001 2.08360 A65 2.08945 0.00000 0.00000 -0.00002 -0.00002 2.08943 A66 2.10483 0.00000 0.00001 -0.00001 0.00000 2.10482 A67 2.13957 0.00000 -0.00001 0.00002 0.00000 2.13957 A68 2.03873 0.00000 0.00000 0.00000 0.00000 2.03873 A69 2.09412 0.00000 0.00000 -0.00001 -0.00001 2.09411 A70 2.09052 0.00000 0.00001 -0.00001 0.00000 2.09052 A71 2.09855 0.00000 0.00000 0.00001 0.00001 2.09856 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07503 0.00000 -0.00001 -0.00001 -0.00002 2.07501 A74 2.14022 0.00000 0.00001 0.00001 0.00002 2.14024 A75 2.06045 0.00000 -0.00001 0.00000 -0.00001 2.06044 A76 2.10200 0.00000 0.00001 0.00000 0.00001 2.10201 A77 2.12074 0.00000 0.00000 0.00000 0.00000 2.12074 A78 2.08084 0.00000 0.00001 0.00000 0.00000 2.08084 A79 2.12037 0.00000 0.00000 0.00001 0.00001 2.12038 A80 2.08198 0.00000 -0.00001 -0.00001 -0.00001 2.08197 A81 2.08065 0.00000 0.00000 0.00001 0.00001 2.08066 A82 2.05053 0.00000 0.00000 -0.00001 -0.00001 2.05052 A83 2.15201 0.00000 0.00000 0.00001 0.00000 2.15201 A84 3.14146 0.00000 -0.00001 -0.00004 -0.00005 3.14141 A85 3.14191 0.00000 -0.00005 0.00002 -0.00003 3.14188 D1 0.00101 0.00000 0.00001 0.00000 0.00001 0.00102 D2 3.11444 0.00000 0.00000 0.00001 0.00001 3.11446 D3 0.00608 0.00000 -0.00002 -0.00004 -0.00006 0.00602 D4 -3.11446 0.00000 -0.00007 -0.00008 -0.00015 -3.11462 D5 1.27564 0.00000 -0.00019 -0.00008 -0.00027 1.27537 D6 -0.82476 0.00000 -0.00016 -0.00009 -0.00025 -0.82500 D7 -2.92450 0.00000 -0.00016 -0.00010 -0.00026 -2.92476 D8 0.00005 0.00000 0.00000 0.00005 0.00004 0.00010 D9 3.12535 0.00000 -0.00001 0.00010 0.00009 3.12544 D10 -0.00070 0.00000 -0.00001 0.00007 0.00006 -0.00064 D11 -3.13147 0.00000 0.00000 -0.00006 -0.00007 -3.13154 D12 -3.12420 0.00000 0.00000 0.00001 0.00001 -3.12419 D13 0.02821 0.00000 0.00001 -0.00013 -0.00012 0.02809 D14 -1.53609 0.00000 0.00022 0.00018 0.00040 -1.53568 D15 2.60341 0.00000 0.00026 0.00023 0.00049 2.60389 D16 0.56682 0.00000 0.00025 0.00023 0.00048 0.56729 D17 1.58558 0.00000 0.00021 0.00025 0.00046 1.58604 D18 -0.55811 0.00000 0.00024 0.00030 0.00054 -0.55757 D19 -2.59470 0.00000 0.00024 0.00030 0.00053 -2.59417 D20 0.00061 0.00000 0.00002 -0.00015 -0.00014 0.00047 D21 3.13445 0.00000 -0.00001 0.00004 0.00002 3.13447 D22 -0.00101 0.00000 -0.00002 0.00019 0.00017 -0.00084 D23 -3.13471 0.00000 0.00001 0.00000 0.00001 -3.13470 D24 0.00099 0.00000 0.00002 -0.00015 -0.00013 0.00085 D25 3.13130 0.00000 0.00001 -0.00001 0.00000 3.13130 D26 -0.00784 0.00000 0.00000 0.00005 0.00005 -0.00779 D27 -3.12088 0.00000 0.00002 0.00003 0.00005 -3.12083 D28 0.01283 0.00000 -0.00002 -0.00008 -0.00010 0.01273 D29 -3.14106 0.00000 -0.00001 -0.00004 -0.00005 -3.14111 D30 0.94413 0.00000 0.00001 0.00040 0.00041 0.94454 D31 3.05479 0.00000 -0.00002 0.00041 0.00040 3.05519 D32 -1.10929 0.00000 -0.00002 0.00043 0.00041 -1.10888 D33 3.06939 0.00000 -0.00003 0.00035 0.00032 3.06971 D34 -1.10314 0.00000 -0.00005 0.00036 0.00031 -1.10283 D35 1.01596 0.00000 -0.00005 0.00037 0.00032 1.01628 D36 -1.12819 0.00000 -0.00002 0.00032 0.00030 -1.12788 D37 0.98247 0.00000 -0.00004 0.00033 0.00029 0.98276 D38 3.10157 0.00000 -0.00004 0.00034 0.00030 3.10188 D39 -1.06249 0.00000 -0.00001 0.00010 0.00009 -1.06240 D40 1.07344 0.00000 -0.00001 0.00005 0.00003 1.07347 D41 3.13713 0.00000 -0.00001 0.00005 0.00004 3.13717 D42 3.11422 0.00000 -0.00002 0.00009 0.00007 3.11429 D43 -1.03304 0.00000 -0.00002 0.00004 0.00002 -1.03302 D44 1.03065 0.00000 -0.00001 0.00004 0.00002 1.03068 D45 1.00158 0.00000 -0.00002 0.00009 0.00007 1.00166 D46 3.13751 0.00000 -0.00002 0.00004 0.00002 3.13753 D47 -1.08198 0.00000 -0.00001 0.00003 0.00002 -1.08196 D48 -0.00820 0.00000 -0.00003 -0.00006 -0.00009 -0.00829 D49 -3.13787 0.00000 -0.00004 -0.00007 -0.00010 -3.13798 D50 2.07355 0.00000 0.00001 -0.00007 -0.00006 2.07349 D51 -1.05612 0.00000 0.00000 -0.00008 -0.00008 -1.05620 D52 -2.10423 0.00000 -0.00002 -0.00007 -0.00008 -2.10431 D53 1.04928 0.00000 -0.00002 -0.00007 -0.00009 1.04919 D54 1.01122 0.00000 -0.00002 -0.00006 -0.00008 1.01114 D55 3.10531 0.00000 -0.00003 -0.00008 -0.00010 3.10520 D56 -1.08947 0.00000 -0.00001 -0.00004 -0.00005 -1.08953 D57 -1.13832 0.00000 -0.00003 -0.00002 -0.00005 -1.13837 D58 0.95577 0.00000 -0.00003 -0.00004 -0.00007 0.95570 D59 3.04417 0.00000 -0.00002 0.00000 -0.00002 3.04415 D60 3.08499 0.00000 -0.00004 0.00001 -0.00003 3.08497 D61 -1.10411 0.00000 -0.00004 0.00000 -0.00005 -1.10415 D62 0.98430 0.00000 -0.00003 0.00003 0.00000 0.98430 D63 2.35963 0.00000 0.00008 -0.00004 0.00004 2.35967 D64 -0.81308 0.00000 0.00007 -0.00002 0.00004 -0.81303 D65 -1.76468 0.00000 0.00008 -0.00006 0.00002 -1.76466 D66 1.34580 0.00000 0.00007 -0.00004 0.00003 1.34582 D67 0.30066 0.00000 0.00009 -0.00008 0.00001 0.30067 D68 -2.87205 0.00000 0.00008 -0.00006 0.00002 -2.87203 D69 -0.01180 0.00000 0.00003 0.00008 0.00010 -0.01170 D70 -3.14011 0.00000 0.00002 0.00003 0.00005 -3.14006 D71 3.10653 0.00000 0.00008 0.00012 0.00020 3.10673 D72 -0.02179 0.00000 0.00007 0.00008 0.00015 -0.02163 D73 2.88427 0.00000 0.00050 0.00087 0.00137 2.88564 D74 -0.25915 0.00000 0.00050 0.00086 0.00135 -0.25780 D75 -0.27129 0.00001 0.00051 0.00092 0.00143 -0.26986 D76 2.86848 0.00001 0.00050 0.00090 0.00141 2.86988 D77 3.13072 0.00000 0.00002 0.00003 0.00005 3.13076 D78 -0.02821 0.00000 0.00004 0.00007 0.00011 -0.02810 D79 -0.00908 0.00000 0.00003 0.00004 0.00007 -0.00901 D80 3.11518 0.00000 0.00005 0.00008 0.00013 3.11531 D81 -3.13374 0.00000 -0.00002 -0.00001 -0.00003 -3.13377 D82 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D83 0.00608 0.00000 -0.00002 -0.00003 -0.00005 0.00603 D84 3.13891 0.00000 -0.00001 -0.00002 -0.00003 3.13888 D85 0.00597 0.00000 -0.00001 -0.00003 -0.00004 0.00593 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11852 0.00000 -0.00004 -0.00007 -0.00010 -3.11862 D88 0.01420 0.00000 -0.00002 -0.00004 -0.00006 0.01414 D89 3.13866 0.00000 0.00001 0.00002 0.00003 3.13869 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00591 0.00000 -0.00001 -0.00001 -0.00002 0.00590 D92 -3.13249 0.00000 -0.00002 -0.00003 -0.00005 -3.13254 D93 3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14156 D94 0.00357 0.00000 -0.00001 -0.00002 -0.00003 0.00354 D95 -0.00320 0.00000 0.00001 0.00001 0.00001 -0.00319 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13283 0.00000 -0.00001 -0.00001 -0.00001 -3.13284 D99 3.13798 0.00000 0.00001 0.00001 0.00002 3.13800 D100 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D101 -3.13024 0.00000 0.00000 -0.00004 -0.00004 -3.13028 D102 0.01219 0.00000 -0.00001 -0.00006 -0.00007 0.01213 D103 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00008 D104 -3.14065 0.00000 -0.00001 -0.00005 -0.00006 -3.14071 D105 -0.00845 0.00000 0.00003 -0.00004 -0.00001 -0.00845 D106 3.13091 0.00000 0.00000 0.00004 0.00004 3.13095 D107 -3.13855 0.00000 0.00003 -0.00004 -0.00002 -3.13856 D108 0.00082 0.00000 -0.00001 0.00003 0.00003 0.00084 D109 3.14076 0.00000 0.00000 0.00003 0.00002 3.14078 D110 -0.00095 0.00000 0.00001 0.00000 0.00001 -0.00094 D111 -0.00168 0.00000 0.00001 0.00005 0.00005 -0.00162 D112 3.13980 0.00000 0.00002 0.00002 0.00004 3.13984 D113 -3.14084 0.00000 -0.00001 0.00000 -0.00001 -3.14085 D114 0.00066 0.00000 0.00001 -0.00001 -0.00001 0.00065 D115 0.00087 0.00000 -0.00002 0.00002 0.00000 0.00087 D116 -3.14081 0.00000 -0.00001 0.00001 0.00001 -3.14081 D117 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00004 D118 -3.14102 0.00000 0.00001 0.00001 0.00001 -3.14101 D119 -3.14146 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D120 0.00066 0.00000 -0.00001 0.00002 0.00001 0.00067 D121 3.13850 0.00000 -0.00003 0.00006 0.00003 3.13853 D122 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D123 -0.00361 0.00000 -0.00003 0.00004 0.00002 -0.00359 D124 3.14018 0.00000 0.00001 -0.00003 -0.00003 3.14015 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005084 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-1.793034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977662 7.979942 6.708930 2 9 0 -1.989549 10.825024 2.785846 3 9 0 2.388981 9.336776 -0.082948 4 8 0 1.104554 8.426195 4.470782 5 7 0 1.120842 11.247189 5.075457 6 7 0 2.166715 10.972285 5.903314 7 7 0 2.659384 12.733201 4.557608 8 7 0 -0.490561 7.369268 6.505207 9 7 0 3.757165 4.163455 12.008337 10 6 0 3.057035 11.888420 5.551516 11 6 0 1.437392 12.296251 4.285741 12 6 0 -0.094853 10.449069 5.110374 13 6 0 -0.041573 9.199337 4.173439 14 6 0 -1.346605 8.339570 4.380462 15 6 0 -1.372434 7.107339 3.452097 16 6 0 -1.471442 7.889875 5.817499 17 6 0 -2.190784 7.268910 8.071393 18 6 0 -0.870397 7.016463 7.791033 19 6 0 2.973932 4.648246 11.296179 20 6 0 0.117792 6.414229 8.703437 21 6 0 -0.127086 6.323725 10.085869 22 6 0 0.802060 5.743924 10.938150 23 6 0 2.010437 5.244173 10.420549 24 6 0 2.270251 5.335170 9.042521 25 6 0 1.331335 5.914380 8.198690 26 6 0 0.081030 9.646601 2.713394 27 6 0 1.194526 9.282158 1.947784 28 6 0 1.299116 9.706027 0.629103 29 6 0 0.331495 10.491125 0.015986 30 6 0 -0.783917 10.862288 0.766106 31 6 0 -0.885901 10.438507 2.083972 32 1 0 4.023375 11.953369 6.033046 33 1 0 0.758667 12.704438 3.550737 34 1 0 0.928025 7.981505 5.324451 35 1 0 -2.204492 8.973718 4.145337 36 1 0 -2.741490 7.063644 8.977244 37 1 0 -1.043955 6.723229 10.505015 38 1 0 0.602794 5.682548 12.002175 39 1 0 3.201138 4.950206 8.641033 40 1 0 1.530413 5.976013 7.135611 41 1 0 1.970913 8.669836 2.386365 42 1 0 0.448957 10.801268 -1.015783 43 1 0 -1.572840 11.473577 0.343091 44 1 0 -0.935083 11.089271 4.840116 45 1 0 -0.222642 10.125173 6.143386 46 1 0 -0.493675 6.482129 3.624721 47 1 0 -2.268022 6.510230 3.641895 48 1 0 -1.382726 7.413736 2.403692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945852 0.000000 3 F 8.761933 5.442094 0.000000 4 O 4.676851 4.262261 4.818233 0.000000 5 N 5.490071 3.885238 5.645086 2.885118 0.000000 6 N 6.005643 5.197578 6.209640 3.108522 1.361899 7 N 7.681012 5.328495 5.757047 4.579884 2.200798 8 N 2.569066 5.293662 7.454303 2.792914 4.436110 9 N 9.381214 12.745805 13.222494 9.056601 10.256427 10 C 7.282403 5.852158 6.221284 4.119123 2.094434 11 C 6.632878 4.019716 5.361853 3.888748 1.350699 12 C 4.118563 3.022357 5.863209 2.437145 1.454692 13 C 4.066480 2.891865 4.903399 1.414132 2.521615 14 C 2.865562 3.022194 5.905172 2.454352 3.876282 15 C 3.734321 3.826997 5.622737 2.985393 5.098046 16 C 1.752559 4.251406 7.198032 2.955848 4.306056 17 C 1.726572 6.373653 9.578288 5.016269 5.980736 18 C 2.557304 6.388234 8.832156 4.112401 5.407257 19 C 8.219764 11.628177 12.321080 8.022064 9.256207 20 C 4.001419 7.675538 9.534157 4.789267 6.125835 21 C 4.719381 8.776149 10.900180 6.120990 7.134567 22 C 6.096916 10.003535 11.700065 7.008061 8.047280 23 C 6.792767 10.268129 11.279013 6.807761 8.086877 24 C 6.323058 9.350421 9.964996 5.640397 7.211845 25 C 5.005336 8.027551 9.023134 4.500882 6.183667 26 C 5.300723 2.383533 3.638978 2.371794 3.036846 27 C 6.463082 3.636086 2.356603 2.665762 3.694471 28 C 7.631153 4.088889 1.353207 4.053927 4.709249 29 C 7.877313 3.629168 2.361262 4.970590 5.176190 30 C 6.959713 2.352507 3.621513 4.819285 4.727237 31 C 5.640057 1.363841 4.078506 3.702455 3.691878 32 H 8.078334 6.926235 6.850050 4.837473 3.136936 33 H 6.801118 3.416131 5.215625 4.389702 2.139980 34 H 4.143812 4.800245 5.762909 0.978602 3.280833 35 H 2.856115 2.306892 6.253815 3.369790 4.134204 36 H 2.457769 7.283323 10.657201 6.079210 6.902434 37 H 4.441712 8.792294 11.433313 6.627831 7.391391 38 H 6.790885 10.867659 12.751237 8.031266 8.900169 39 H 7.147720 9.784679 9.798442 5.819722 7.529473 40 H 4.951821 7.404289 8.008712 3.645004 5.674264 41 H 6.606733 4.526553 2.591737 2.270404 3.820548 42 H 8.909142 4.516555 2.603576 6.014415 6.144387 43 H 7.396142 2.561507 4.521443 5.787297 5.449996 44 H 4.163235 2.324166 6.193319 3.374686 2.075368 45 H 3.537230 3.858086 6.797748 2.728659 2.050449 46 H 4.233909 4.669271 5.495955 2.655098 5.236133 47 H 3.474240 4.407699 6.599356 3.966390 5.998190 48 H 4.625958 3.485852 4.909912 3.388879 5.301088 6 7 8 9 10 6 N 0.000000 7 N 2.270346 0.000000 8 N 4.517202 6.518210 0.000000 9 N 9.282295 11.408725 7.655380 0.000000 10 C 1.325042 1.363684 5.823890 10.092363 0.000000 11 C 2.213897 1.325934 5.737437 11.452606 2.095652 12 C 2.452998 3.620584 3.404014 10.095983 3.492956 13 C 3.318486 4.464409 2.997979 10.058635 4.328006 14 C 4.646901 5.948389 2.487738 10.083297 5.775618 15 C 5.785485 7.009139 3.188697 10.401369 6.847371 16 C 4.769151 6.489133 1.306178 8.919137 6.047001 17 C 6.115828 8.107360 2.313821 7.779554 7.431639 18 C 5.332547 7.456237 1.386397 6.880380 6.646512 19 C 8.350333 10.529661 6.508463 1.164321 9.242736 20 C 5.728407 7.973518 2.472734 5.406790 6.967103 21 C 6.660661 8.911086 3.747855 4.842525 7.852695 22 C 7.385636 9.644219 4.895263 3.517929 8.476766 23 C 7.296650 9.533139 5.108906 2.596166 8.303545 24 C 6.453093 8.660065 4.265865 3.518507 7.466675 25 C 5.616851 7.843310 2.881647 4.843944 6.758308 26 C 4.035233 4.424493 4.459911 11.400650 4.683727 27 C 4.409977 4.568008 5.221950 11.575101 4.821663 28 C 5.493035 5.142691 6.572060 12.893761 5.664210 29 C 6.185481 5.574254 7.247879 13.985388 6.326381 30 C 5.925305 5.452717 6.724918 13.852204 6.221416 31 C 4.918409 4.894236 5.396650 12.626454 5.447280 32 H 2.103936 2.155348 6.450778 9.821290 1.081620 33 H 3.243080 2.151125 6.225231 12.388315 3.154599 34 H 3.288495 5.115102 1.944583 8.200967 4.455135 35 H 5.117832 6.161247 3.328784 10.977556 6.177095 36 H 6.986916 8.991467 3.357239 7.735058 8.284743 37 H 7.038361 9.230716 4.089263 5.644747 8.248301 38 H 8.223337 10.457669 5.852957 3.501105 9.281549 39 H 6.695564 8.805843 4.903291 3.502410 7.596361 40 H 5.185187 7.319853 2.534345 5.655727 6.308445 41 H 4.208151 4.658243 4.971437 10.774066 4.642965 42 H 7.131188 6.299289 8.320253 14.987745 7.149363 43 H 6.719496 6.104140 7.482536 14.762275 6.981083 44 H 3.281041 3.962639 4.099823 11.016692 4.133006 45 H 2.546421 4.197925 2.792437 9.261673 3.770363 46 H 5.694836 7.063141 3.014005 9.681472 6.748930 47 H 6.685121 7.990196 3.477912 10.573911 7.805627 48 H 6.124471 7.019595 4.197661 11.368026 7.045784 11 12 13 14 15 11 C 0.000000 12 C 2.537691 0.000000 13 C 3.433777 1.562855 0.000000 14 C 4.838899 2.559227 1.576441 0.000000 15 C 5.959437 3.943254 2.582243 1.543023 0.000000 16 C 5.497613 2.990735 2.542075 1.510922 2.493449 17 C 7.264226 4.824310 4.851772 3.934708 4.694007 18 C 6.744562 4.423820 4.305679 3.689090 4.368829 19 C 10.488049 9.018380 8.974359 8.950981 9.298798 20 C 7.473658 5.406964 5.320066 4.953738 5.502522 21 C 8.471136 6.463362 6.575202 6.172725 6.794989 22 C 9.359016 7.543594 7.642834 7.372748 7.913805 23 C 9.364617 7.727946 7.673359 7.571913 7.967090 24 C 8.472146 6.870768 6.632064 6.621395 6.903809 25 C 7.486701 5.668784 5.373869 5.256594 5.591392 26 C 3.366399 2.533852 1.531930 2.554523 3.017630 27 C 3.822275 3.609177 2.547223 3.641942 3.685387 28 C 4.483234 4.751531 3.823154 4.789545 4.675430 29 C 4.765742 5.112370 4.369475 5.147218 5.114708 30 C 4.402079 4.417944 3.863471 4.443455 4.654089 31 C 3.700904 3.128094 2.571829 3.145099 3.633890 32 H 3.139738 4.480407 5.250394 6.680365 7.698056 33 H 1.080516 2.871873 3.648818 4.916573 5.989894 34 H 4.467148 2.679735 1.935992 2.488628 3.092246 35 H 4.931760 2.749278 2.174836 1.092427 2.157840 36 H 8.176394 5.780871 5.909930 4.970321 5.692405 37 H 8.711775 6.624562 6.872025 6.341475 7.071003 38 H 10.197106 8.408528 8.606516 8.303640 8.890185 39 H 8.720307 7.318921 6.966326 7.093817 7.245402 40 H 6.933672 5.172166 4.651389 4.631899 4.824385 41 H 4.128336 3.853996 2.743011 3.884769 3.841243 42 H 5.596261 6.160323 5.452966 6.197053 6.076556 43 H 5.028198 5.095198 4.710468 5.116008 5.363778 44 H 2.718965 1.090360 2.194235 2.818065 4.239535 45 H 3.304563 1.090116 2.184181 2.749468 4.203853 46 H 6.161979 4.254743 2.808684 2.179156 1.092201 47 H 6.900918 4.732182 3.531417 2.177377 1.092996 48 H 5.944251 4.265910 2.849397 2.183138 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446036 0.000000 18 C 2.240300 1.373227 0.000000 19 C 7.764370 6.628832 5.716062 0.000000 20 C 3.609964 2.541551 1.473664 4.242469 0.000000 21 C 4.741213 3.034854 2.509715 3.726714 1.406867 22 C 5.999582 4.415993 3.784285 2.458806 2.431352 23 C 6.349117 5.221911 4.284223 1.431845 2.810624 24 C 5.561255 4.958152 3.775797 2.458863 2.431548 25 C 4.174711 3.775749 2.495676 3.727688 1.406167 26 C 3.889951 6.286709 5.797005 10.344884 6.806629 27 C 4.901074 7.280939 6.598549 10.584513 7.417764 28 C 6.155798 8.573600 7.951967 11.923618 8.799224 29 C 6.608678 9.035161 8.600534 12.975533 9.598883 30 C 5.901229 8.261892 8.009211 12.791333 9.143279 31 C 4.558245 6.899150 6.654410 11.545137 7.811500 32 H 6.837504 8.044551 7.170256 9.064586 7.284686 33 H 5.769888 7.660323 7.279218 11.393046 8.156455 34 H 2.451312 4.216687 3.201508 7.138479 3.811874 35 H 2.123253 4.280242 4.347615 9.831598 5.720163 36 H 3.504236 1.079804 2.215922 6.624021 2.944860 37 H 4.849393 2.745086 2.735288 4.590742 2.165830 38 H 6.886578 5.076580 4.656536 2.681513 3.413539 39 H 6.200565 5.896923 4.644278 2.681902 3.413837 40 H 3.796238 4.049022 2.697407 4.599678 2.155368 41 H 4.922482 7.183443 6.325909 9.826699 6.958967 42 H 7.671889 10.100622 9.676025 13.993555 10.668600 43 H 6.543878 8.819735 8.708107 13.683143 9.917188 44 H 3.388081 5.158788 5.029897 9.922094 6.155471 45 H 2.581136 3.968505 3.577485 8.171052 4.521157 46 H 2.783173 4.824116 4.217297 8.616188 5.115844 47 H 2.696518 4.494665 4.407378 9.462195 5.596476 48 H 3.447993 5.726846 5.426210 10.281281 6.552661 21 22 23 24 25 21 C 0.000000 22 C 1.387755 0.000000 23 C 2.417943 1.406356 0.000000 24 C 2.795182 2.432298 1.405256 0.000000 25 C 2.419918 2.795323 2.418060 1.388920 0.000000 26 C 8.089389 9.132217 9.083183 7.964859 6.751386 27 C 8.759419 9.669530 9.421188 8.189700 7.101723 28 C 10.144183 11.055396 10.783623 9.530640 8.466184 29 C 10.907798 11.918515 11.773032 10.574544 9.428835 30 C 10.386914 11.497107 11.514335 10.410381 9.176023 31 C 9.029816 10.162912 10.240527 9.188403 7.922982 32 H 8.083601 8.543660 8.265314 7.478699 6.957477 33 H 9.176383 10.150098 10.218453 9.314005 8.248412 34 H 5.150980 6.044523 5.885135 4.756964 3.563273 35 H 6.828470 8.100200 8.429319 7.566027 6.187996 36 H 2.934559 4.259526 5.289084 5.301833 4.302889 37 H 1.084405 2.134108 3.394710 3.879376 3.408134 38 H 2.148502 1.084261 2.162215 3.414768 3.879564 39 H 3.879586 3.415013 2.161217 1.084408 2.149759 40 H 3.401798 3.878617 3.399533 2.143442 1.083313 41 H 8.317944 9.113737 8.734119 7.450772 6.464110 42 H 11.984444 12.984527 12.810512 11.591584 10.467415 43 H 11.114535 12.276984 12.377418 11.319428 10.052330 44 H 7.133107 8.293155 8.601308 7.813070 6.572380 45 H 5.477527 6.575341 6.863302 6.128917 4.936587 46 H 6.473478 7.463921 7.347543 6.189294 4.957236 47 H 6.792879 7.952860 8.115311 7.151465 5.837362 48 H 7.860064 8.966523 8.971653 7.857400 6.572382 26 27 28 29 30 26 C 0.000000 27 C 1.399589 0.000000 28 C 2.414857 1.389073 0.000000 29 C 2.837598 2.436856 1.388734 0.000000 30 C 2.453153 2.794175 2.386364 1.394483 0.000000 31 C 1.399372 2.384086 2.725339 2.400289 1.388079 32 H 5.646535 5.641554 6.455598 7.209240 7.213957 33 H 3.242021 3.804134 4.221197 4.192338 3.677942 34 H 3.210540 3.628306 5.015773 5.902020 5.657576 35 H 2.779720 4.059273 5.017514 5.077922 4.123583 36 H 7.339898 8.356275 9.643658 10.074472 9.256597 37 H 8.397681 9.207883 10.579258 11.229809 10.585168 38 H 10.112735 10.695705 12.083874 12.917613 12.449977 39 H 8.180961 8.221429 9.509288 10.645566 10.622988 40 H 5.927051 6.160922 7.503409 8.515439 8.354783 41 H 2.152365 1.081697 2.147784 3.409323 3.875716 42 H 3.921146 3.412667 2.151272 1.083760 2.167679 43 H 3.419277 3.877585 3.384400 2.167648 1.083981 44 H 2.763464 4.020756 4.963632 5.023368 4.083128 45 H 3.476506 4.508006 5.735743 6.163280 5.456511 46 H 3.342856 3.674547 4.751983 5.456732 5.238484 47 H 4.027031 4.747929 5.658136 5.979316 5.423388 48 H 2.687784 3.215754 3.949182 4.255586 3.864294 31 32 33 34 35 31 C 0.000000 32 H 6.480045 0.000000 33 H 3.160767 4.169446 0.000000 34 H 4.452852 5.085175 5.047855 0.000000 35 H 2.851931 7.157381 4.801264 3.491054 0.000000 36 H 7.896208 8.851051 8.574184 5.258393 5.223416 37 H 9.205554 8.545801 9.348063 5.684206 6.845221 38 H 11.099824 9.308817 10.988996 7.069864 8.968977 39 H 9.477362 7.518110 9.591918 5.035428 8.100665 40 H 7.160411 6.569573 7.662807 2.768604 5.646015 41 H 3.373578 5.319067 4.370734 3.192767 4.540962 42 H 3.394397 7.986851 4.956923 6.955511 6.084233 43 H 2.138673 7.995211 4.152100 6.577449 4.594056 44 H 2.832356 5.172626 2.672088 3.655676 2.563139 45 H 4.125158 4.624191 3.786476 2.567100 3.040687 46 H 4.263880 7.492546 6.347516 2.675526 3.066913 47 H 4.446205 8.656041 6.894735 3.900046 2.515206 48 H 3.081930 7.937658 5.821752 3.767328 2.478340 36 37 38 39 40 36 H 0.000000 37 H 2.309023 0.000000 38 H 4.716128 2.456886 0.000000 39 H 6.316208 4.963754 4.311031 0.000000 40 H 4.777416 4.305646 4.962866 2.471821 0.000000 41 H 8.259920 8.876440 10.161665 7.380378 5.477778 42 H 11.135950 12.312107 13.989003 11.621684 9.534037 43 H 9.765339 11.229880 13.198622 11.584519 9.273171 44 H 6.048521 7.152989 9.104549 8.321264 6.123183 45 H 4.873223 5.592100 7.398896 6.688856 4.612292 46 H 5.834409 6.906474 8.486654 6.415748 4.084046 47 H 5.384830 6.974677 8.878115 7.572106 5.188406 48 H 6.721636 8.137751 9.953400 8.123129 5.739729 41 42 43 44 45 41 H 0.000000 42 H 4.293480 0.000000 43 H 4.959246 2.527094 0.000000 44 H 4.507702 6.024124 4.558251 0.000000 45 H 4.587472 7.222317 6.106116 1.770755 0.000000 46 H 3.520480 6.409196 6.070275 4.785163 4.437218 47 H 4.920247 6.891222 6.000016 4.917324 4.848593 48 H 3.581199 5.150072 4.556811 4.432392 4.762667 46 47 48 46 H 0.000000 47 H 1.774653 0.000000 48 H 1.774603 1.770090 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): 0.2268603 0.0712198 0.0648112 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 3103.0326555176 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000986 -0.000156 0.000284 Rot= 1.000000 0.000010 -0.000011 0.000024 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3702 3501. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3702 3501. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423236 A.U. after 7 cycles NFock= 7 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 0.000003847 0.000000639 0.000000680 2 9 -0.000000482 0.000002906 0.000005446 3 9 -0.000005744 0.000000443 0.000001407 4 8 0.000002950 0.000005674 -0.000000351 5 7 0.000001002 -0.000011531 0.000005884 6 7 -0.000007167 0.000007151 0.000005952 7 7 -0.000003940 -0.000000491 0.000017066 8 7 0.000005430 -0.000004286 -0.000005491 9 7 0.000000498 -0.000003854 -0.000001454 10 6 0.000019065 0.000000283 -0.000018244 11 6 -0.000000050 -0.000004906 -0.000012604 12 6 0.000003762 0.000011246 -0.000005313 13 6 -0.000001211 -0.000005814 0.000008825 14 6 0.000009665 0.000008282 -0.000000609 15 6 -0.000005360 -0.000003092 -0.000002661 16 6 -0.000017754 0.000006894 0.000003104 17 6 0.000004145 0.000002151 0.000006885 18 6 -0.000005610 0.000000100 0.000004584 19 6 -0.000002776 -0.000001210 -0.000004693 20 6 -0.000000896 0.000001295 -0.000002366 21 6 0.000000486 -0.000003466 0.000006288 22 6 -0.000007144 0.000002773 -0.000000139 23 6 0.000005393 -0.000004310 -0.000001813 24 6 -0.000002278 -0.000000965 -0.000002685 25 6 0.000005506 -0.000000877 -0.000003853 26 6 0.000003859 -0.000002363 -0.000005265 27 6 -0.000003577 -0.000001470 0.000003038 28 6 0.000002017 0.000000685 -0.000008646 29 6 0.000000038 0.000000283 0.000001188 30 6 -0.000003608 0.000002259 0.000003976 31 6 -0.000000568 0.000001162 -0.000008422 32 1 0.000001622 -0.000004453 0.000000382 33 1 0.000006107 0.000000941 0.000001249 34 1 -0.000007490 -0.000001694 -0.000001369 35 1 0.000001148 -0.000001178 0.000000611 36 1 0.000000900 0.000002574 0.000000115 37 1 0.000002921 -0.000001833 0.000000405 38 1 0.000000760 -0.000000794 -0.000000810 39 1 -0.000000684 -0.000002427 -0.000002731 40 1 -0.000000184 -0.000002629 0.000001763 41 1 -0.000002393 0.000000335 0.000000390 42 1 -0.000000755 0.000000265 0.000001241 43 1 0.000000283 0.000001515 0.000002525 44 1 0.000000325 -0.000000213 0.000006486 45 1 0.000000638 -0.000003229 -0.000002229 46 1 -0.000002218 0.000001823 0.000000387 47 1 0.000000782 0.000005045 0.000000829 48 1 -0.000001259 0.000000361 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019065 RMS 0.000004934 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 0.000012083 RMS 0.000002529 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= -1.93D-08 DEPred=-1.79D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.30D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00118 0.00230 0.00273 0.00411 0.00710 Eigenvalues --- 0.00905 0.01008 0.01259 0.01527 0.01577 Eigenvalues --- 0.01738 0.01809 0.01971 0.02013 0.02023 Eigenvalues --- 0.02083 0.02090 0.02115 0.02128 0.02130 Eigenvalues --- 0.02131 0.02161 0.02163 0.02166 0.02171 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02232 Eigenvalues --- 0.02287 0.02429 0.02442 0.02836 0.03536 Eigenvalues --- 0.04359 0.04585 0.04776 0.05097 0.05442 Eigenvalues --- 0.05521 0.05568 0.05952 0.06597 0.06652 Eigenvalues --- 0.07259 0.08338 0.08386 0.09715 0.12734 Eigenvalues --- 0.15594 0.15795 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16139 0.16157 0.17203 0.18175 Eigenvalues --- 0.18645 0.19092 0.20710 0.22023 0.22071 Eigenvalues --- 0.22351 0.22843 0.23230 0.23366 0.23704 Eigenvalues --- 0.24073 0.24163 0.24655 0.24849 0.24994 Eigenvalues --- 0.25019 0.25076 0.25281 0.25769 0.25915 Eigenvalues --- 0.26840 0.28203 0.28667 0.29040 0.29920 Eigenvalues --- 0.31010 0.31979 0.33430 0.34399 0.34463 Eigenvalues --- 0.34545 0.34840 0.34929 0.35134 0.35321 Eigenvalues --- 0.35361 0.35388 0.35433 0.35469 0.35483 Eigenvalues --- 0.35707 0.35837 0.35933 0.36046 0.36614 Eigenvalues --- 0.37207 0.38123 0.40763 0.41241 0.41870 Eigenvalues --- 0.42419 0.42975 0.44783 0.45257 0.45763 Eigenvalues --- 0.46037 0.46189 0.46438 0.46778 0.47131 Eigenvalues --- 0.47420 0.48009 0.49238 0.50008 0.50699 Eigenvalues --- 0.51322 0.52084 0.52945 0.54223 0.58621 Eigenvalues --- 0.62502 0.63701 1.25819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.90415454D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90881 0.36199 -0.27261 -0.03571 0.03752 Iteration 1 RMS(Cart)= 0.00043340 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31186 0.00000 0.00001 0.00000 0.00001 3.31187 R2 3.26275 0.00000 0.00000 0.00001 0.00000 3.26275 R3 2.57729 0.00000 0.00000 0.00001 0.00001 2.57729 R4 2.55719 0.00000 0.00000 0.00000 0.00000 2.55719 R5 2.67232 -0.00001 0.00000 0.00000 0.00000 2.67232 R6 1.84929 0.00000 0.00000 0.00001 0.00001 1.84930 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55245 0.00000 0.00000 0.00000 0.00000 2.55245 R9 2.74897 0.00000 0.00000 -0.00001 -0.00001 2.74896 R10 2.50397 0.00001 0.00000 0.00001 0.00001 2.50397 R11 2.57699 -0.00001 0.00000 -0.00002 -0.00002 2.57697 R12 2.50565 0.00000 -0.00001 0.00001 0.00000 2.50565 R13 2.46832 0.00000 -0.00001 0.00000 -0.00001 2.46830 R14 2.61991 0.00000 0.00000 0.00001 0.00001 2.61992 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20024 R16 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95337 0.00000 -0.00001 0.00000 -0.00001 2.95336 R19 2.06048 0.00000 0.00001 -0.00001 0.00000 2.06049 R20 2.06002 0.00000 0.00000 0.00000 0.00001 2.06003 R21 2.97904 0.00000 -0.00001 -0.00002 -0.00003 2.97901 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89494 R23 2.91589 0.00000 0.00000 0.00002 0.00001 2.91591 R24 2.85523 0.00000 0.00000 0.00000 0.00001 2.85523 R25 2.06439 0.00000 0.00001 0.00000 0.00000 2.06439 R26 2.06396 0.00000 0.00000 0.00000 0.00001 2.06397 R27 2.06546 0.00000 0.00001 -0.00001 0.00000 2.06546 R28 2.06416 0.00000 0.00001 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70579 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65859 0.00000 0.00000 0.00001 0.00001 2.65860 R34 2.65727 0.00000 0.00000 0.00001 0.00000 2.65728 R35 2.62248 -0.00001 0.00000 -0.00001 -0.00001 2.62246 R36 2.04923 0.00000 0.00000 -0.00001 0.00000 2.04923 R37 2.65763 0.00000 0.00000 0.00001 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65555 0.00000 0.00000 0.00000 -0.00001 2.65554 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04923 0.00000 0.00000 0.00000 0.00001 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04716 R43 2.64484 0.00000 0.00000 -0.00001 0.00000 2.64484 R44 2.64443 0.00000 -0.00001 0.00001 0.00001 2.64444 R45 2.62497 0.00000 0.00000 0.00001 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 -0.00001 0.00000 2.62432 R48 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62309 0.00000 0.00000 -0.00001 -0.00001 2.62308 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55932 0.00000 0.00000 -0.00001 -0.00001 1.55932 A2 1.86049 -0.00001 0.00000 -0.00003 -0.00003 1.86046 A3 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11349 0.00000 0.00000 0.00004 0.00004 2.11353 A5 2.26012 0.00000 0.00000 -0.00003 -0.00003 2.26009 A6 1.78754 0.00000 -0.00001 0.00002 0.00001 1.78755 A7 1.78650 0.00001 -0.00001 0.00002 0.00002 1.78652 A8 1.96492 0.00000 0.00001 0.00001 0.00001 1.96493 A9 2.01074 0.00000 0.00001 -0.00002 -0.00001 2.01072 A10 2.12190 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15053 0.00000 -0.00001 0.00002 0.00001 2.15054 A12 1.93056 0.00000 0.00000 -0.00001 0.00000 1.93056 A13 2.14588 0.00000 0.00000 0.00003 0.00003 2.14591 A14 2.20668 0.00000 0.00000 -0.00002 -0.00002 2.20666 A15 1.97779 0.00000 0.00001 0.00001 0.00002 1.97781 A16 1.89221 0.00000 -0.00001 -0.00001 -0.00001 1.89219 A17 1.85847 0.00000 0.00000 0.00002 0.00002 1.85850 A18 1.92537 0.00000 -0.00001 0.00001 0.00000 1.92536 A19 1.91187 0.00000 0.00000 -0.00003 -0.00003 1.91185 A20 1.89547 0.00000 0.00001 -0.00001 -0.00001 1.89546 A21 1.91640 0.00000 0.00002 -0.00001 0.00001 1.91640 A22 1.92320 0.00000 0.00000 -0.00001 -0.00001 1.92319 A23 1.87042 0.00000 0.00002 -0.00001 0.00001 1.87042 A24 1.90622 0.00000 -0.00002 0.00001 -0.00001 1.90620 A25 1.91839 0.00000 -0.00001 0.00003 0.00002 1.91841 A26 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A27 1.95022 0.00000 -0.00001 0.00001 0.00000 1.95022 A28 1.93437 0.00000 0.00001 0.00000 0.00001 1.93438 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A30 1.91046 0.00000 0.00000 -0.00003 -0.00003 1.91043 A31 1.89751 0.00000 0.00000 0.00001 0.00001 1.89752 A32 1.88872 0.00000 0.00001 0.00000 0.00001 1.88873 A33 1.92685 0.00000 -0.00001 -0.00001 -0.00002 1.92682 A34 1.92358 0.00000 0.00001 0.00000 0.00001 1.92358 A35 1.93224 0.00000 0.00000 0.00002 0.00002 1.93226 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A38 1.88829 0.00000 0.00000 0.00000 0.00001 1.88830 A39 1.98022 0.00000 0.00000 0.00000 0.00000 1.98022 A40 2.14062 0.00001 -0.00002 0.00003 0.00002 2.14064 A41 2.16197 -0.00001 0.00002 -0.00004 -0.00002 2.16196 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10347 0.00000 0.00000 -0.00002 -0.00002 2.10346 A44 2.24812 0.00000 0.00000 0.00000 0.00001 2.24812 A45 1.98887 0.00000 0.00000 -0.00002 -0.00002 1.98885 A46 2.08806 0.00000 0.00000 0.00000 -0.00001 2.08805 A47 2.20618 0.00000 0.00000 0.00002 0.00002 2.20620 A48 2.11526 0.00000 0.00000 0.00000 0.00001 2.11526 A49 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A50 2.07153 0.00000 0.00000 -0.00001 -0.00002 2.07151 A51 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09818 0.00000 0.00000 0.00001 0.00002 2.09820 A53 2.07445 0.00000 -0.00001 -0.00002 -0.00002 2.07443 A54 2.09175 0.00000 0.00000 0.00000 0.00001 2.09176 A55 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A56 2.09321 0.00000 0.00000 0.00000 -0.00001 2.09320 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A59 2.09066 0.00000 -0.00001 -0.00001 -0.00001 2.09065 A60 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09299 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 A63 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A64 2.08360 0.00000 0.00000 0.00001 0.00001 2.08361 A65 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 A66 2.10482 0.00001 0.00002 -0.00001 0.00001 2.10483 A67 2.13957 -0.00001 -0.00002 0.00001 -0.00001 2.13956 A68 2.03873 0.00000 0.00000 0.00000 0.00000 2.03873 A69 2.09411 0.00000 0.00000 0.00000 -0.00001 2.09410 A70 2.09052 0.00000 0.00000 -0.00001 0.00000 2.09052 A71 2.09856 0.00000 0.00000 0.00001 0.00001 2.09857 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07501 0.00000 0.00000 0.00000 -0.00001 2.07501 A74 2.14024 0.00000 0.00000 0.00000 0.00001 2.14025 A75 2.06044 0.00000 0.00000 0.00000 0.00000 2.06043 A76 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 A77 2.12074 0.00000 0.00000 0.00000 0.00000 2.12074 A78 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A79 2.12038 0.00000 0.00000 0.00001 0.00001 2.12039 A80 2.08197 0.00000 0.00000 0.00000 -0.00001 2.08196 A81 2.08066 0.00000 -0.00001 0.00000 -0.00001 2.08065 A82 2.05052 0.00000 0.00001 0.00000 0.00000 2.05052 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14141 0.00000 -0.00004 0.00001 -0.00002 3.14139 A85 3.14188 0.00000 -0.00006 0.00006 0.00000 3.14188 D1 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D2 3.11446 0.00000 0.00000 -0.00003 -0.00002 3.11443 D3 0.00602 0.00000 0.00000 -0.00003 -0.00003 0.00599 D4 -3.11462 0.00000 -0.00002 -0.00005 -0.00007 -3.11469 D5 1.27537 0.00000 -0.00009 0.00011 0.00002 1.27539 D6 -0.82500 0.00000 -0.00008 0.00012 0.00004 -0.82497 D7 -2.92476 0.00000 -0.00008 0.00013 0.00005 -2.92470 D8 0.00010 0.00000 -0.00001 -0.00007 -0.00008 0.00002 D9 3.12544 0.00000 -0.00001 -0.00002 -0.00002 3.12541 D10 -0.00064 0.00000 -0.00001 -0.00002 -0.00003 -0.00067 D11 -3.13154 0.00000 0.00000 0.00003 0.00003 -3.13151 D12 -3.12419 0.00000 -0.00002 -0.00008 -0.00010 -3.12429 D13 0.02809 0.00000 -0.00001 -0.00003 -0.00004 0.02806 D14 -1.53568 0.00000 0.00011 -0.00003 0.00008 -1.53560 D15 2.60389 0.00000 0.00013 -0.00005 0.00008 2.60397 D16 0.56729 0.00000 0.00012 -0.00004 0.00008 0.56737 D17 1.58604 0.00000 0.00012 0.00004 0.00015 1.58619 D18 -0.55757 0.00000 0.00013 0.00002 0.00015 -0.55742 D19 -2.59417 0.00000 0.00013 0.00003 0.00015 -2.59402 D20 0.00047 0.00001 0.00003 0.00014 0.00017 0.00064 D21 3.13447 0.00000 -0.00001 0.00000 -0.00002 3.13446 D22 -0.00084 -0.00001 -0.00004 -0.00015 -0.00019 -0.00103 D23 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D24 0.00085 0.00001 0.00003 0.00010 0.00013 0.00098 D25 3.13130 0.00000 0.00002 0.00004 0.00006 3.13136 D26 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D27 -3.12083 0.00000 0.00000 0.00005 0.00005 -3.12078 D28 0.01273 0.00000 -0.00001 -0.00004 -0.00004 0.01269 D29 -3.14111 0.00000 -0.00001 -0.00003 -0.00003 -3.14114 D30 0.94454 0.00000 -0.00002 0.00004 0.00002 0.94456 D31 3.05519 0.00000 -0.00002 0.00003 0.00000 3.05519 D32 -1.10888 0.00000 -0.00005 0.00005 0.00000 -1.10888 D33 3.06971 0.00000 -0.00003 0.00005 0.00002 3.06973 D34 -1.10283 0.00000 -0.00003 0.00004 0.00000 -1.10283 D35 1.01628 0.00000 -0.00006 0.00005 0.00000 1.01628 D36 -1.12788 0.00000 -0.00003 0.00002 0.00000 -1.12789 D37 0.98276 0.00000 -0.00003 0.00001 -0.00002 0.98274 D38 3.10188 0.00000 -0.00006 0.00003 -0.00003 3.10185 D39 -1.06240 0.00000 -0.00001 0.00006 0.00004 -1.06235 D40 1.07347 0.00000 -0.00001 0.00002 0.00001 1.07349 D41 3.13717 0.00000 0.00000 0.00003 0.00003 3.13720 D42 3.11429 0.00000 -0.00002 0.00007 0.00005 3.11434 D43 -1.03302 0.00000 -0.00002 0.00004 0.00002 -1.03300 D44 1.03068 0.00000 -0.00001 0.00005 0.00004 1.03072 D45 1.00166 0.00000 0.00000 0.00004 0.00004 1.00169 D46 3.13753 0.00000 0.00001 0.00000 0.00001 3.13754 D47 -1.08196 0.00000 0.00001 0.00001 0.00003 -1.08193 D48 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D49 -3.13798 0.00000 0.00000 -0.00001 -0.00002 -3.13799 D50 2.07349 0.00000 0.00003 -0.00001 0.00003 2.07352 D51 -1.05620 0.00000 0.00003 -0.00002 0.00001 -1.05619 D52 -2.10431 0.00000 0.00000 0.00002 0.00002 -2.10429 D53 1.04919 0.00000 0.00000 0.00000 0.00000 1.04919 D54 1.01114 0.00000 0.00001 -0.00001 0.00000 1.01114 D55 3.10520 0.00000 0.00001 -0.00002 -0.00001 3.10519 D56 -1.08953 0.00000 0.00001 0.00000 0.00001 -1.08951 D57 -1.13837 0.00000 0.00000 0.00001 0.00001 -1.13836 D58 0.95570 0.00000 0.00000 0.00000 0.00000 0.95569 D59 3.04415 0.00000 0.00001 0.00001 0.00002 3.04418 D60 3.08497 0.00000 -0.00001 0.00002 0.00001 3.08498 D61 -1.10415 0.00000 -0.00001 0.00001 0.00000 -1.10415 D62 0.98430 0.00000 0.00000 0.00002 0.00002 0.98433 D63 2.35967 0.00000 0.00001 -0.00011 -0.00009 2.35958 D64 -0.81303 0.00000 0.00002 -0.00015 -0.00013 -0.81316 D65 -1.76466 0.00000 0.00001 -0.00012 -0.00011 -1.76476 D66 1.34582 0.00000 0.00002 -0.00016 -0.00014 1.34568 D67 0.30067 0.00000 0.00001 -0.00012 -0.00011 0.30056 D68 -2.87203 0.00000 0.00002 -0.00017 -0.00015 -2.87218 D69 -0.01170 0.00000 0.00000 0.00005 0.00005 -0.01165 D70 -3.14006 0.00000 0.00000 0.00004 0.00004 -3.14002 D71 3.10673 0.00000 0.00003 0.00006 0.00009 3.10682 D72 -0.02163 0.00000 0.00003 0.00005 0.00008 -0.02155 D73 2.88564 0.00000 0.00019 0.00060 0.00079 2.88643 D74 -0.25780 0.00000 0.00019 0.00058 0.00077 -0.25703 D75 -0.26986 0.00000 0.00019 0.00061 0.00080 -0.26906 D76 2.86988 0.00000 0.00019 0.00059 0.00078 2.87066 D77 3.13076 0.00000 0.00001 0.00002 0.00002 3.13079 D78 -0.02810 0.00000 0.00002 0.00005 0.00006 -0.02804 D79 -0.00901 0.00000 0.00001 0.00003 0.00004 -0.00897 D80 3.11531 0.00000 0.00002 0.00006 0.00008 3.11539 D81 -3.13377 0.00000 -0.00001 -0.00001 -0.00001 -3.13378 D82 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D83 0.00603 0.00000 -0.00001 -0.00002 -0.00003 0.00599 D84 3.13888 0.00000 0.00000 -0.00003 -0.00003 3.13885 D85 0.00593 0.00000 -0.00001 -0.00002 -0.00002 0.00590 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11862 0.00000 -0.00001 -0.00005 -0.00006 -3.11869 D88 0.01414 0.00000 -0.00001 -0.00003 -0.00004 0.01410 D89 3.13869 0.00000 0.00001 0.00001 0.00002 3.13871 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00590 0.00000 0.00000 -0.00001 -0.00001 0.00589 D92 -3.13254 0.00000 -0.00001 -0.00002 -0.00003 -3.13257 D93 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D94 0.00354 0.00000 -0.00001 -0.00001 -0.00001 0.00353 D95 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00318 D96 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D97 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13284 0.00000 0.00000 0.00001 0.00000 -3.13284 D99 3.13800 0.00000 0.00000 0.00001 0.00001 3.13801 D100 0.00517 0.00000 0.00000 0.00001 0.00001 0.00518 D101 -3.13028 0.00000 0.00000 -0.00002 -0.00002 -3.13030 D102 0.01213 0.00000 -0.00001 -0.00004 -0.00004 0.01208 D103 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00007 D104 -3.14071 0.00000 0.00000 -0.00002 -0.00002 -3.14073 D105 -0.00845 0.00000 0.00003 0.00000 0.00003 -0.00842 D106 3.13095 0.00000 0.00000 0.00002 0.00002 3.13097 D107 -3.13856 0.00000 0.00002 -0.00001 0.00001 -3.13855 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14078 0.00000 0.00000 0.00001 0.00001 3.14079 D110 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00094 D111 -0.00162 0.00000 0.00000 0.00002 0.00003 -0.00160 D112 3.13984 0.00000 0.00001 0.00001 0.00003 3.13987 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 -0.00001 0.00000 0.00065 D115 0.00087 0.00000 -0.00001 0.00001 0.00000 0.00087 D116 -3.14081 0.00000 -0.00001 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 -0.00001 0.00001 0.00000 0.00067 D121 3.13853 0.00000 -0.00003 0.00002 -0.00001 3.13852 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00359 0.00000 -0.00002 0.00001 -0.00001 -0.00360 D124 3.14015 0.00000 0.00001 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002817 0.000006 NO RMS Displacement 0.000433 0.000004 NO Predicted change in Energy=-9.642471D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977590 7.980374 6.709110 2 9 0 -1.989480 10.825048 2.785815 3 9 0 2.388872 9.336427 -0.083054 4 8 0 1.104570 8.426225 4.470828 5 7 0 1.120916 11.247286 5.075363 6 7 0 2.166860 10.972405 5.903141 7 7 0 2.659326 12.733441 4.557542 8 7 0 -0.490577 7.369381 6.505291 9 7 0 3.757051 4.163059 12.008216 10 6 0 3.057150 11.888549 5.551275 11 6 0 1.437359 12.296413 4.285688 12 6 0 -0.094773 10.449169 5.110317 13 6 0 -0.041529 9.199391 4.173448 14 6 0 -1.346569 8.339679 4.380541 15 6 0 -1.372418 7.107348 3.452297 16 6 0 -1.471415 7.890089 5.817613 17 6 0 -2.190729 7.269301 8.071564 18 6 0 -0.870393 7.016641 7.791148 19 6 0 2.973856 4.647941 11.296083 20 6 0 0.117767 6.414270 8.703494 21 6 0 -0.127432 6.322956 10.085820 22 6 0 0.801696 5.743057 10.938042 23 6 0 2.010386 5.243987 10.420506 24 6 0 2.270507 5.335767 9.042591 25 6 0 1.331610 5.915078 8.198811 26 6 0 0.081057 9.646547 2.713362 27 6 0 1.194511 9.282009 1.947740 28 6 0 1.299051 9.705769 0.629018 29 6 0 0.331432 10.490845 0.015876 30 6 0 -0.783939 10.862105 0.766014 31 6 0 -0.885878 10.438432 2.083915 32 1 0 4.023519 11.953518 6.032746 33 1 0 0.758577 12.704637 3.550757 34 1 0 0.927987 7.981580 5.324515 35 1 0 -2.204445 8.973822 4.145359 36 1 0 -2.741413 7.064204 8.977465 37 1 0 -1.044566 6.721865 10.504948 38 1 0 0.602169 5.681057 12.001984 39 1 0 3.201630 4.951326 8.641143 40 1 0 1.530952 5.977302 7.135818 41 1 0 1.970906 8.669720 2.386351 42 1 0 0.448864 10.800899 -1.015923 43 1 0 -1.572865 11.473385 0.342992 44 1 0 -0.934999 11.089370 4.840036 45 1 0 -0.222579 10.125301 6.143339 46 1 0 -0.493664 6.482150 3.625008 47 1 0 -2.268011 6.510266 3.642152 48 1 0 -1.382683 7.413618 2.403852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945783 0.000000 3 F 8.761922 5.442092 0.000000 4 O 4.676827 4.262249 4.818272 0.000000 5 N 5.489954 3.885213 5.645207 2.885155 0.000000 6 N 6.005597 5.197557 6.209690 3.108539 1.361901 7 N 7.680866 5.328449 5.757428 4.580054 2.200795 8 N 2.569064 5.293661 7.454313 2.792928 4.436186 9 N 9.381248 12.745877 13.222498 9.056625 10.256702 10 C 7.282341 5.852117 6.221381 4.119178 2.094448 11 C 6.632717 4.019671 5.362164 3.888880 1.350700 12 C 4.118461 3.022335 5.863257 2.437144 1.454686 13 C 4.066452 2.891850 4.903411 1.414130 2.521627 14 C 2.865582 3.022175 5.905142 2.454327 3.876266 15 C 3.734378 3.827043 5.622704 2.985349 5.098053 16 C 1.752564 4.251373 7.198026 2.955836 4.306029 17 C 1.726574 6.373616 9.578285 5.016250 5.980684 18 C 2.557316 6.388245 8.832172 4.112411 5.407324 19 C 8.219802 11.628242 12.321075 8.022080 9.256463 20 C 4.001435 7.675570 9.534167 4.789280 6.125984 21 C 4.719386 8.776453 10.900403 6.121250 7.135270 22 C 6.096922 10.003805 11.700257 7.008279 8.047947 23 C 6.792803 10.268187 11.279011 6.807776 8.087108 24 C 6.323100 9.350237 9.964773 5.640156 7.211554 25 C 5.005383 8.027326 9.022900 4.500584 6.183265 26 C 5.300703 2.383534 3.638973 2.371803 3.036893 27 C 6.463073 3.636087 2.356605 2.665789 3.694557 28 C 7.631131 4.088886 1.353207 4.053957 4.709352 29 C 7.877275 3.629171 2.361256 4.970614 5.176282 30 C 6.959660 2.352509 3.621510 4.819297 4.727296 31 C 5.640012 1.363844 4.078500 3.702461 3.691914 32 H 8.078296 6.926194 6.850128 4.837525 3.136949 33 H 6.800941 3.416111 5.216060 4.389881 2.139997 34 H 4.143746 4.800200 5.762951 0.978607 3.280874 35 H 2.856136 2.306860 6.253760 3.369773 4.134195 36 H 2.457760 7.283261 10.657197 6.079183 6.902331 37 H 4.441713 8.792837 11.433732 6.628290 7.392506 38 H 6.790880 10.868075 12.751556 8.031604 8.901128 39 H 7.147772 9.784329 9.798026 5.819288 7.528829 40 H 4.951902 7.403824 8.008237 3.644338 5.673301 41 H 6.606743 4.526551 2.591747 2.270435 3.820617 42 H 8.909101 4.516559 2.603566 6.014438 6.144484 43 H 7.396069 2.561502 4.521445 5.787303 5.450038 44 H 4.163108 2.324139 6.193363 3.374685 2.075356 45 H 3.537074 3.858050 6.797791 2.728640 2.050463 46 H 4.233940 4.669311 5.495965 2.655030 5.236117 47 H 3.474327 4.407747 6.599311 3.966346 5.998190 48 H 4.626033 3.485965 4.909839 3.388832 5.301131 6 7 8 9 10 6 N 0.000000 7 N 2.270332 0.000000 8 N 4.517337 6.518339 0.000000 9 N 9.282663 11.409162 7.655392 0.000000 10 C 1.325046 1.363675 5.824036 10.092827 0.000000 11 C 2.213893 1.325934 5.737527 11.452941 2.095659 12 C 2.453024 3.620569 3.404072 10.096174 3.492975 13 C 3.318493 4.464488 2.998011 10.058700 4.328024 14 C 4.646906 5.948417 2.487723 10.083279 5.775625 15 C 5.785481 7.009240 3.188586 10.401156 6.847384 16 C 4.769175 6.489133 1.306170 8.919146 6.047026 17 C 6.115849 8.107293 2.313816 7.779592 7.431658 18 C 5.332686 7.456334 1.386403 6.880395 6.646662 19 C 8.350683 10.530060 6.508473 1.164319 9.243169 20 C 5.728643 7.973729 2.472734 5.406804 6.967366 21 C 6.661528 8.911913 3.747941 4.842517 7.853629 22 C 7.386473 9.645052 4.895322 3.517924 8.477701 23 C 7.296975 9.533488 5.108916 2.596164 8.303935 24 C 6.452796 8.659816 4.265801 3.518521 7.466395 25 C 5.616431 7.842942 2.881557 4.843955 6.757906 26 C 4.035239 4.424633 4.459930 11.400696 4.683743 27 C 4.410000 4.568274 5.221967 11.575121 4.821715 28 C 5.493072 5.142999 6.572067 12.893779 5.664279 29 C 6.185514 5.574500 7.247879 13.985420 6.326433 30 C 5.925323 5.452857 6.724915 13.852253 6.221436 31 C 4.918417 4.894319 5.396657 12.626514 5.447283 32 H 2.103940 2.155349 6.450943 9.821837 1.081622 33 H 3.243085 2.151114 6.225321 12.388625 3.154601 34 H 3.288563 5.115268 1.944567 8.201009 4.455240 35 H 5.117855 6.161241 3.328792 10.977587 6.177104 36 H 6.986891 8.991327 3.357238 7.735123 8.284710 37 H 7.039671 9.231982 4.089430 5.644717 8.249702 38 H 8.224506 10.458859 5.853047 3.501091 9.282863 39 H 6.694833 8.805180 4.903187 3.502433 7.595606 40 H 5.184103 7.318890 2.534172 5.655727 6.307369 41 H 4.208155 4.658521 4.971463 10.774070 4.643009 42 H 7.131225 6.299553 8.320248 14.987769 7.149421 43 H 6.719508 6.104229 7.482522 14.762328 6.981090 44 H 3.281067 3.962567 4.099866 11.016893 4.133014 45 H 2.546507 4.197918 2.792477 9.261888 3.770438 46 H 5.694792 7.063256 3.013838 9.681164 6.748921 47 H 6.685120 7.990275 3.477775 10.573637 7.805640 48 H 6.124478 7.019738 4.197572 11.367797 7.045807 11 12 13 14 15 11 C 0.000000 12 C 2.537666 0.000000 13 C 3.433840 1.562851 0.000000 14 C 4.838904 2.559202 1.576427 0.000000 15 C 5.959512 3.943244 2.582241 1.543031 0.000000 16 C 5.497586 2.990702 2.542070 1.510925 2.493432 17 C 7.264140 4.824270 4.851764 3.934713 4.693984 18 C 6.744624 4.423877 4.305713 3.689093 4.368739 19 C 10.488355 9.018560 8.974418 8.950962 9.298589 20 C 7.473817 5.407079 5.320112 4.953726 5.502370 21 C 8.471853 6.463926 6.575515 6.172817 6.794769 22 C 9.359720 7.544106 7.643102 7.372809 7.913561 23 C 9.364885 7.728113 7.673416 7.571898 7.966895 24 C 8.471886 6.870532 6.631867 6.621287 6.903680 25 C 7.486331 5.668452 5.373618 5.256474 5.591303 26 C 3.366534 2.533872 1.531936 2.554507 3.017639 27 C 3.822513 3.609211 2.547233 3.641922 3.685372 28 C 4.483503 4.751571 3.823161 4.789513 4.675408 29 C 4.765967 5.112408 4.369481 5.147184 5.114699 30 C 4.402216 4.417967 3.863469 4.443421 4.654097 31 C 3.700990 3.128109 2.571828 3.145074 3.633912 32 H 3.139747 4.480432 5.250412 6.680379 7.698066 33 H 1.080516 2.871859 3.648927 4.916609 5.990032 34 H 4.467260 2.679723 1.935971 2.488560 3.092143 35 H 4.931738 2.749274 2.174827 1.092428 2.157853 36 H 8.176241 5.780790 5.909905 4.970326 5.692407 37 H 8.712906 6.625477 6.872562 6.341679 7.070783 38 H 10.198122 8.409263 8.606916 8.303749 8.889907 39 H 8.719687 7.318421 6.965948 7.093644 7.245307 40 H 6.932761 5.171386 4.650827 4.631685 4.824406 41 H 4.128566 3.854018 2.743021 3.884760 3.841232 42 H 5.596496 6.160362 5.452970 6.197016 6.076543 43 H 5.028288 5.095210 4.710460 5.115968 5.363789 44 H 2.718885 1.090362 2.194231 2.818036 4.239535 45 H 3.304540 1.090119 2.184161 2.749410 4.203793 46 H 6.162061 4.254702 2.808667 2.179149 1.092204 47 H 6.900971 4.732169 3.531415 2.177389 1.092996 48 H 5.944378 4.265938 2.849411 2.183161 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446035 0.000000 18 C 2.240307 1.373228 0.000000 19 C 7.764379 6.628875 5.716079 0.000000 20 C 3.609965 2.541568 1.473665 4.242485 0.000000 21 C 4.741285 3.034796 2.509723 3.726714 1.406871 22 C 5.999631 4.415963 3.784289 2.458810 2.431356 23 C 6.349127 5.221952 4.284240 1.431845 2.810640 24 C 5.561207 4.958232 3.775805 2.458868 2.431552 25 C 4.174652 3.775842 2.495686 3.727694 1.406170 26 C 3.889947 6.286703 5.797031 10.344924 6.806661 27 C 4.901073 7.280938 6.598570 10.584525 7.417784 28 C 6.155785 8.573589 7.951981 11.923627 8.799236 29 C 6.608657 9.035140 8.600542 12.975554 9.598897 30 C 5.901199 8.261862 8.009218 12.791372 9.143298 31 C 4.558224 6.899128 6.654427 11.545189 7.811531 32 H 6.837546 8.044597 7.170433 9.065096 7.284988 33 H 5.769868 7.660221 7.279269 11.393327 8.156596 34 H 2.451254 4.216634 3.201492 7.138512 3.811878 35 H 2.123263 4.280265 4.347647 9.831628 5.720190 36 H 3.504233 1.079804 2.215926 6.624093 2.944892 37 H 4.849542 2.744947 2.735314 4.590726 2.165842 38 H 6.886655 5.076514 4.656541 2.681515 3.413544 39 H 6.200484 5.897030 4.644286 2.681908 3.413840 40 H 3.796133 4.049172 2.697433 4.599671 2.155375 41 H 4.922495 7.183455 6.325937 9.826696 6.958985 42 H 7.671864 10.100597 9.676029 13.993569 10.668608 43 H 6.543835 8.819689 8.708103 13.683186 9.917201 44 H 3.388038 5.158736 5.029946 9.922283 6.155581 45 H 2.581059 3.968426 3.577528 8.171257 4.521281 46 H 2.783129 4.824054 4.217146 8.615881 5.115611 47 H 2.696499 4.494641 4.407257 9.461929 5.596279 48 H 3.447994 5.726842 5.426139 10.281059 6.552521 21 22 23 24 25 21 C 0.000000 22 C 1.387748 0.000000 23 C 2.417944 1.406359 0.000000 24 C 2.795170 2.432288 1.405253 0.000000 25 C 2.419911 2.795316 2.418063 1.388918 0.000000 26 C 8.089676 9.132465 9.083221 7.964650 6.751140 27 C 8.759673 9.669748 9.421201 8.189475 7.101472 28 C 10.144426 11.055607 10.783633 9.530418 8.465941 29 C 10.908053 11.918740 11.773051 10.574329 9.428596 30 C 10.387187 11.497350 11.514370 10.410177 9.175788 31 C 9.030109 10.163170 10.240574 9.188206 7.922748 32 H 8.084617 8.544700 8.265770 7.478425 6.957081 33 H 9.177032 10.150736 10.218698 9.313776 8.248084 34 H 5.151210 6.044718 5.885161 4.756761 3.562992 35 H 6.828628 8.100326 8.429350 7.565945 6.187898 36 H 2.934416 4.259450 5.289154 5.301988 4.303059 37 H 1.084404 2.134085 3.394699 3.879364 3.408136 38 H 2.148497 1.084263 2.162216 3.414759 3.879559 39 H 3.879576 3.415006 2.161214 1.084411 2.149756 40 H 3.401797 3.878607 3.399527 2.143430 1.083311 41 H 8.318182 9.113936 8.734120 7.450540 6.463857 42 H 11.984690 12.984743 12.810524 11.591366 10.467178 43 H 11.114805 12.277227 12.377454 11.319227 10.052096 44 H 7.133661 8.293664 8.601479 7.812854 6.572076 45 H 5.478142 6.575895 6.863492 6.128685 4.936239 46 H 6.473141 7.463557 7.347251 6.189107 4.957102 47 H 6.792497 7.952467 8.115062 7.151388 5.837351 48 H 7.859887 8.966308 8.971452 7.857233 6.572256 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414852 1.389075 0.000000 29 C 2.837597 2.436861 1.388731 0.000000 30 C 2.453154 2.794180 2.386363 1.394486 0.000000 31 C 1.399375 2.384089 2.725333 2.400287 1.388075 32 H 5.646541 5.641588 6.455647 7.209275 7.213965 33 H 3.242249 3.804482 4.221597 4.192697 3.678189 34 H 3.210534 3.628328 5.015797 5.902029 5.657566 35 H 2.779693 4.059237 5.017458 5.077859 4.123520 36 H 7.339879 8.356267 9.643640 10.074440 9.256549 37 H 8.398191 9.208345 10.579708 11.230281 10.585667 38 H 10.113118 10.696053 12.084218 12.917978 12.450364 39 H 8.180566 8.221009 9.508874 10.645165 10.622604 40 H 5.926523 6.160393 7.502913 8.514958 8.354306 41 H 2.152360 1.081696 2.147791 3.409329 3.875721 42 H 3.921145 3.412670 2.151269 1.083759 2.167682 43 H 3.419276 3.877591 3.384402 2.167657 1.083982 44 H 2.763485 4.020789 4.963669 5.023405 4.083151 45 H 3.476512 4.508030 5.735774 6.163307 5.456521 46 H 3.342875 3.674557 4.752000 5.456762 5.238522 47 H 4.027038 4.747910 5.658105 5.979297 5.423388 48 H 2.687807 3.215719 3.949138 4.255578 3.864333 31 32 33 34 35 31 C 0.000000 32 H 6.480041 0.000000 33 H 3.160940 4.169448 0.000000 34 H 4.452833 5.085293 5.047989 0.000000 35 H 2.851885 7.157399 4.801253 3.491001 0.000000 36 H 7.896168 8.851049 8.574007 5.258338 5.223431 37 H 9.206077 8.547296 9.349100 5.684605 6.845510 38 H 11.100225 9.310274 10.989922 7.070159 8.969167 39 H 9.476988 7.517308 9.591370 5.035068 8.100506 40 H 7.159922 6.568472 7.662002 2.767944 5.645811 41 H 3.373578 5.319093 4.371057 3.192809 4.540940 42 H 3.394395 7.986891 4.957288 6.955522 6.084167 43 H 2.138666 7.995208 4.152272 6.577427 4.593985 44 H 2.832373 5.172641 2.671990 3.655653 2.563126 45 H 4.125159 4.624279 3.786439 2.567064 3.040661 46 H 4.263915 7.492530 6.347674 2.675389 3.066915 47 H 4.446221 8.656055 6.894841 3.899938 2.515227 48 H 3.081992 7.937668 5.821964 3.767234 2.478381 36 37 38 39 40 36 H 0.000000 37 H 2.308612 0.000000 38 H 4.715968 2.456855 0.000000 39 H 6.316418 4.963744 4.311027 0.000000 40 H 4.777670 4.305660 4.962859 2.471800 0.000000 41 H 8.259929 8.876871 10.161985 7.379943 5.477236 42 H 11.135913 12.312568 13.989360 11.621280 9.533567 43 H 9.765271 11.230378 13.199013 11.584143 9.272707 44 H 6.048423 7.153904 9.105286 8.320799 6.122481 45 H 4.873102 5.593092 7.399679 6.688367 4.611485 46 H 5.834378 6.906123 8.486243 6.415624 4.084082 47 H 5.384842 6.974207 8.877630 7.572132 5.188630 48 H 6.721654 8.137604 9.953167 8.122968 5.739667 41 42 43 44 45 41 H 0.000000 42 H 4.293484 0.000000 43 H 4.959250 2.527108 0.000000 44 H 4.507722 6.024164 4.558262 0.000000 45 H 4.587488 7.222347 6.106114 1.770754 0.000000 46 H 3.520488 6.409227 6.070315 4.785138 4.437119 47 H 4.920233 6.891197 6.000019 4.917321 4.848526 48 H 3.581153 5.150058 4.556865 4.432445 4.762649 46 47 48 46 H 0.000000 47 H 1.774653 0.000000 48 H 1.774601 1.770095 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): 0.2268586 0.0712182 0.0648109 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 3103.0261453330 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000771 -0.000028 0.000121 Rot= 1.000000 0.000004 -0.000009 0.000018 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2833 2756. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2433 1742. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423237 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 0.000006804 0.000001645 0.000001839 2 9 0.000000379 0.000002488 0.000003483 3 9 -0.000004939 0.000000283 0.000001642 4 8 0.000002859 0.000004473 0.000005531 5 7 0.000005602 -0.000003630 0.000004335 6 7 -0.000001822 -0.000008413 -0.000003669 7 7 0.000006855 -0.000008829 -0.000005501 8 7 0.000009306 -0.000006286 -0.000000307 9 7 0.000004589 -0.000006227 0.000001263 10 6 0.000000534 0.000011728 0.000003032 11 6 0.000000025 0.000003506 -0.000003995 12 6 0.000000856 0.000008988 -0.000001448 13 6 0.000001547 -0.000003744 0.000002877 14 6 0.000000575 0.000002402 -0.000001832 15 6 -0.000000987 -0.000002128 -0.000002302 16 6 -0.000022021 0.000007835 0.000000337 17 6 0.000002823 0.000000582 0.000005328 18 6 -0.000004264 0.000002125 0.000001748 19 6 -0.000007976 0.000002034 -0.000007587 20 6 -0.000001093 0.000000409 -0.000001462 21 6 -0.000001272 -0.000001055 0.000004324 22 6 -0.000004163 0.000000527 0.000004188 23 6 0.000004290 -0.000004049 -0.000002005 24 6 0.000002215 -0.000003142 -0.000003055 25 6 0.000002870 -0.000000150 -0.000003330 26 6 0.000000813 -0.000000289 -0.000002258 27 6 -0.000004603 0.000000808 0.000003053 28 6 0.000004462 -0.000000752 -0.000008279 29 6 -0.000003038 0.000001012 0.000003096 30 6 -0.000003589 0.000003044 0.000001454 31 6 0.000000450 0.000000699 -0.000004136 32 1 0.000001012 -0.000004819 -0.000000736 33 1 0.000004074 -0.000000726 0.000002633 34 1 -0.000002718 -0.000001477 -0.000005779 35 1 0.000001711 -0.000002169 0.000001502 36 1 0.000000376 0.000002764 -0.000000550 37 1 0.000003390 -0.000001986 -0.000000168 38 1 0.000000710 -0.000000704 -0.000002248 39 1 -0.000002160 -0.000001894 -0.000002323 40 1 -0.000000920 -0.000002323 0.000001309 41 1 -0.000001689 -0.000001301 -0.000000321 42 1 -0.000000851 0.000000375 0.000000710 43 1 0.000001365 0.000001164 0.000001991 44 1 0.000001535 -0.000001084 0.000007012 45 1 0.000002293 -0.000001058 -0.000002676 46 1 -0.000004196 0.000002049 -0.000000434 47 1 0.000000077 0.000005709 0.000001006 48 1 -0.000002095 0.000001588 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022021 RMS 0.000004015 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 0.000010013 RMS 0.000001973 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= -9.48D-09 DEPred=-9.64D-09 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.69D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00092 0.00231 0.00254 0.00412 0.00661 Eigenvalues --- 0.00905 0.00915 0.01221 0.01514 0.01577 Eigenvalues --- 0.01737 0.01809 0.01914 0.02009 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02140 0.02161 0.02163 0.02166 0.02188 Eigenvalues --- 0.02189 0.02196 0.02216 0.02229 0.02234 Eigenvalues --- 0.02292 0.02436 0.02448 0.03020 0.04337 Eigenvalues --- 0.04487 0.04710 0.05074 0.05370 0.05528 Eigenvalues --- 0.05562 0.05708 0.05946 0.06610 0.06700 Eigenvalues --- 0.07350 0.08385 0.08468 0.09718 0.12728 Eigenvalues --- 0.15625 0.15786 0.15929 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16101 0.16402 0.17348 0.18138 Eigenvalues --- 0.18763 0.19112 0.20265 0.22002 0.22193 Eigenvalues --- 0.22459 0.22861 0.23157 0.23474 0.23717 Eigenvalues --- 0.24121 0.24335 0.24592 0.24814 0.24974 Eigenvalues --- 0.25032 0.25098 0.25174 0.25772 0.26047 Eigenvalues --- 0.26758 0.28229 0.28741 0.29023 0.29777 Eigenvalues --- 0.31329 0.32032 0.33300 0.34365 0.34466 Eigenvalues --- 0.34562 0.34804 0.34929 0.35138 0.35346 Eigenvalues --- 0.35379 0.35390 0.35433 0.35474 0.35500 Eigenvalues --- 0.35710 0.35832 0.35932 0.35982 0.36703 Eigenvalues --- 0.37732 0.38330 0.40929 0.41254 0.41875 Eigenvalues --- 0.42420 0.42879 0.44797 0.45221 0.45908 Eigenvalues --- 0.45984 0.46167 0.46377 0.46693 0.47124 Eigenvalues --- 0.47423 0.48122 0.48772 0.49754 0.50952 Eigenvalues --- 0.51593 0.52380 0.53043 0.54266 0.58584 Eigenvalues --- 0.62522 0.65235 1.26830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.33084523D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18495 0.04832 -0.26489 -0.01935 0.05098 Iteration 1 RMS(Cart)= 0.00052503 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31187 0.00000 0.00001 -0.00001 0.00000 3.31187 R2 3.26275 0.00000 0.00000 0.00000 0.00000 3.26275 R3 2.57729 0.00000 0.00000 0.00000 0.00001 2.57730 R4 2.55719 0.00000 0.00000 0.00000 0.00000 2.55719 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84930 0.00000 0.00001 0.00000 0.00001 1.84931 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55245 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 -0.00001 0.00000 -0.00001 2.74895 R10 2.50397 0.00000 0.00000 0.00001 0.00001 2.50399 R11 2.57697 0.00000 -0.00001 -0.00001 -0.00002 2.57695 R12 2.50565 0.00000 -0.00001 0.00001 0.00000 2.50565 R13 2.46830 0.00001 -0.00001 0.00000 -0.00001 2.46830 R14 2.61992 0.00000 0.00000 0.00001 0.00002 2.61994 R15 2.20024 0.00001 0.00000 0.00000 0.00000 2.20024 R16 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95336 0.00000 -0.00001 0.00000 -0.00001 2.95335 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97901 0.00000 0.00000 -0.00003 -0.00003 2.97898 R22 2.89494 0.00000 0.00001 0.00000 0.00001 2.89495 R23 2.91591 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85523 0.00000 0.00000 0.00002 0.00002 2.85525 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70580 0.00000 0.00000 -0.00001 0.00000 2.70579 R33 2.65860 0.00000 0.00000 0.00001 0.00001 2.65861 R34 2.65728 0.00000 0.00000 0.00000 0.00001 2.65728 R35 2.62246 0.00000 -0.00001 -0.00001 -0.00002 2.62245 R36 2.04923 0.00000 0.00000 -0.00001 -0.00001 2.04922 R37 2.65763 0.00000 0.00000 0.00001 0.00001 2.65764 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65554 0.00000 0.00000 0.00000 -0.00001 2.65554 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 0.00000 0.00000 -0.00001 2.04715 R43 2.64484 0.00000 0.00000 0.00000 -0.00001 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62497 0.00000 0.00000 0.00001 0.00001 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 -0.00001 2.62432 R48 2.63520 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55932 0.00000 -0.00001 0.00001 0.00000 1.55932 A2 1.86046 0.00000 0.00001 -0.00005 -0.00004 1.86042 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11353 0.00000 0.00002 0.00001 0.00003 2.11356 A5 2.26009 0.00000 -0.00002 -0.00001 -0.00003 2.26006 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00001 0.00000 0.00001 1.78653 A8 1.96493 0.00000 0.00001 0.00001 0.00001 1.96494 A9 2.01072 0.00000 0.00000 0.00000 -0.00001 2.01072 A10 2.12189 0.00000 0.00000 -0.00001 -0.00001 2.12188 A11 2.15054 0.00000 0.00000 0.00002 0.00002 2.15056 A12 1.93056 0.00000 0.00000 0.00000 -0.00001 1.93055 A13 2.14591 0.00000 0.00001 0.00002 0.00003 2.14594 A14 2.20666 0.00000 -0.00001 -0.00001 -0.00003 2.20663 A15 1.97781 -0.00001 0.00001 0.00000 0.00001 1.97782 A16 1.89219 0.00000 -0.00001 0.00002 0.00001 1.89221 A17 1.85850 0.00000 0.00002 -0.00001 0.00001 1.85851 A18 1.92536 0.00000 -0.00001 0.00003 0.00002 1.92538 A19 1.91185 0.00000 -0.00001 -0.00003 -0.00004 1.91181 A20 1.89546 0.00000 0.00000 -0.00001 -0.00001 1.89545 A21 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91640 A22 1.92319 0.00000 0.00000 0.00001 0.00001 1.92320 A23 1.87042 0.00000 0.00001 0.00001 0.00002 1.87044 A24 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A25 1.91841 0.00000 0.00000 0.00002 0.00002 1.91843 A26 1.92905 0.00000 0.00000 -0.00002 -0.00003 1.92902 A27 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A28 1.93438 0.00000 0.00000 0.00003 0.00003 1.93441 A29 1.88099 0.00000 0.00001 -0.00002 -0.00001 1.88099 A30 1.91043 0.00000 -0.00002 -0.00001 -0.00003 1.91040 A31 1.89752 0.00000 0.00000 -0.00001 0.00000 1.89751 A32 1.88873 0.00000 0.00000 0.00001 0.00001 1.88874 A33 1.92682 0.00000 -0.00002 0.00000 -0.00002 1.92680 A34 1.92358 0.00000 0.00001 -0.00001 0.00000 1.92358 A35 1.93226 0.00000 0.00001 0.00000 0.00002 1.93228 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89636 0.00000 -0.00001 0.00000 -0.00001 1.89635 A38 1.88830 0.00000 0.00000 0.00001 0.00001 1.88831 A39 1.98022 0.00000 0.00000 -0.00001 -0.00001 1.98021 A40 2.14064 0.00001 0.00001 0.00002 0.00004 2.14068 A41 2.16196 -0.00001 -0.00002 -0.00001 -0.00003 2.16193 A42 1.93138 0.00000 0.00001 0.00000 0.00001 1.93138 A43 2.10346 0.00000 -0.00001 -0.00002 -0.00002 2.10344 A44 2.24812 0.00000 0.00000 0.00002 0.00002 2.24814 A45 1.98885 0.00000 -0.00001 -0.00001 -0.00001 1.98884 A46 2.08805 0.00000 -0.00001 0.00000 -0.00001 2.08805 A47 2.20620 0.00000 0.00001 0.00001 0.00002 2.20622 A48 2.11526 0.00000 0.00000 0.00000 0.00001 2.11527 A49 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A50 2.07151 0.00000 -0.00001 -0.00001 -0.00002 2.07149 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09820 0.00000 0.00001 0.00001 0.00002 2.09822 A53 2.07443 0.00000 -0.00001 -0.00002 -0.00003 2.07440 A54 2.09176 0.00000 0.00000 0.00000 0.00000 2.09177 A55 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09698 0.00000 0.00001 0.00000 0.00001 2.09699 A59 2.09065 0.00000 -0.00001 0.00000 -0.00001 2.09063 A60 2.09186 0.00000 0.00001 0.00000 0.00001 2.09187 A61 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A62 2.09833 0.00000 0.00000 -0.00001 -0.00001 2.09832 A63 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A64 2.08361 0.00000 0.00001 0.00001 0.00001 2.08362 A65 2.08942 0.00000 -0.00001 -0.00001 -0.00002 2.08940 A66 2.10483 0.00000 0.00001 0.00001 0.00002 2.10485 A67 2.13956 0.00000 -0.00001 -0.00002 -0.00002 2.13954 A68 2.03873 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09410 0.00000 0.00000 0.00000 -0.00001 2.09409 A70 2.09052 0.00000 0.00000 0.00000 0.00000 2.09051 A71 2.09857 0.00000 0.00001 0.00001 0.00001 2.09858 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07500 A74 2.14025 0.00000 0.00000 0.00000 0.00001 2.14026 A75 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 A76 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 A77 2.12074 0.00000 0.00000 0.00000 0.00000 2.12075 A78 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A79 2.12039 0.00000 0.00001 0.00000 0.00001 2.12039 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08065 0.00000 0.00000 -0.00001 -0.00001 2.08064 A82 2.05052 0.00000 0.00000 0.00001 0.00001 2.05053 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14139 0.00000 -0.00001 0.00001 -0.00001 3.14138 A85 3.14188 0.00000 0.00001 -0.00001 -0.00001 3.14188 D1 0.00103 0.00000 -0.00001 0.00000 -0.00001 0.00102 D2 3.11443 0.00000 0.00000 -0.00003 -0.00003 3.11441 D3 0.00599 0.00000 -0.00001 0.00000 -0.00001 0.00597 D4 -3.11469 0.00000 -0.00003 -0.00005 -0.00008 -3.11477 D5 1.27539 0.00000 -0.00003 0.00019 0.00016 1.27555 D6 -0.82497 0.00000 -0.00003 0.00019 0.00017 -0.82480 D7 -2.92470 0.00000 -0.00003 0.00021 0.00019 -2.92452 D8 0.00002 0.00000 -0.00001 0.00006 0.00005 0.00007 D9 3.12541 0.00000 0.00002 0.00004 0.00006 3.12548 D10 -0.00067 0.00000 0.00001 -0.00001 0.00000 -0.00067 D11 -3.13151 0.00000 -0.00001 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0.00000 -0.00001 0.00006 0.00006 -0.00823 D49 -3.13799 0.00000 -0.00002 0.00004 0.00002 -3.13797 D50 2.07352 0.00000 0.00000 0.00007 0.00007 2.07358 D51 -1.05619 0.00000 -0.00001 0.00005 0.00004 -1.05616 D52 -2.10429 0.00000 -0.00001 0.00006 0.00005 -2.10423 D53 1.04919 0.00000 -0.00002 0.00004 0.00002 1.04921 D54 1.01114 0.00000 -0.00001 0.00006 0.00005 1.01119 D55 3.10519 0.00000 -0.00002 0.00005 0.00004 3.10523 D56 -1.08951 0.00000 0.00000 0.00006 0.00006 -1.08946 D57 -1.13836 0.00000 0.00000 0.00003 0.00003 -1.13833 D58 0.95569 0.00000 0.00000 0.00002 0.00002 0.95571 D59 3.04418 0.00000 0.00001 0.00003 0.00004 3.04422 D60 3.08498 0.00000 0.00001 0.00003 0.00004 3.08502 D61 -1.10415 0.00000 0.00000 0.00002 0.00003 -1.10413 D62 0.98433 0.00000 0.00002 0.00003 0.00005 0.98437 D63 2.35958 0.00000 -0.00004 -0.00017 -0.00022 2.35936 D64 -0.81316 0.00000 -0.00003 -0.00020 -0.00024 -0.81340 D65 -1.76476 0.00000 -0.00005 -0.00016 -0.00021 -1.76498 D66 1.34568 0.00000 -0.00004 -0.00019 -0.00024 1.34545 D67 0.30056 0.00000 -0.00006 -0.00017 -0.00023 0.30033 D68 -2.87218 0.00000 -0.00005 -0.00020 -0.00025 -2.87242 D69 -0.01165 0.00000 0.00002 0.00001 0.00003 -0.01162 D70 -3.14002 0.00000 0.00001 0.00002 0.00003 -3.13999 D71 3.10682 0.00000 0.00005 0.00005 0.00010 3.10692 D72 -0.02155 0.00000 0.00004 0.00006 0.00010 -0.02145 D73 2.88643 0.00000 0.00038 0.00056 0.00094 2.88737 D74 -0.25703 0.00000 0.00037 0.00055 0.00092 -0.25611 D75 -0.26906 0.00000 0.00039 0.00055 0.00094 -0.26812 D76 2.87066 0.00000 0.00038 0.00054 0.00092 2.87158 D77 3.13079 0.00000 0.00001 0.00002 0.00003 3.13082 D78 -0.02804 0.00000 0.00003 0.00006 0.00008 -0.02796 D79 -0.00897 0.00000 0.00002 0.00003 0.00005 -0.00892 D80 3.11539 0.00000 0.00003 0.00007 0.00010 3.11549 D81 -3.13378 0.00000 -0.00001 -0.00002 -0.00002 -3.13381 D82 -0.00092 0.00000 0.00000 -0.00002 -0.00002 -0.00094 D83 0.00599 0.00000 -0.00001 -0.00003 -0.00004 0.00595 D84 3.13885 0.00000 -0.00001 -0.00003 -0.00004 3.13881 D85 0.00590 0.00000 -0.00001 -0.00002 -0.00003 0.00588 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11869 0.00000 -0.00003 -0.00005 -0.00008 -3.11876 D88 0.01410 0.00000 -0.00002 -0.00003 -0.00005 0.01405 D89 3.13871 0.00000 0.00001 0.00000 0.00001 3.13872 D90 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D91 0.00589 0.00000 0.00000 -0.00001 -0.00001 0.00588 D92 -3.13257 0.00000 -0.00001 -0.00002 -0.00004 -3.13260 D93 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14155 D94 0.00353 0.00000 -0.00001 0.00000 -0.00001 0.00352 D95 -0.00318 0.00000 0.00000 0.00001 0.00002 -0.00316 D96 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13284 0.00000 0.00000 0.00001 0.00000 -3.13283 D99 3.13801 0.00000 0.00000 0.00001 0.00002 3.13802 D100 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D101 -3.13030 0.00000 -0.00002 -0.00001 -0.00002 -3.13032 D102 0.01208 0.00000 -0.00003 -0.00001 -0.00004 0.01204 D103 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00008 D104 -3.14073 0.00000 -0.00002 0.00001 -0.00001 -3.14074 D105 -0.00842 0.00000 0.00001 0.00004 0.00005 -0.00837 D106 3.13097 0.00000 0.00002 0.00000 0.00002 3.13099 D107 -3.13855 0.00000 0.00000 0.00002 0.00002 -3.13853 D108 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D109 3.14079 0.00000 0.00001 -0.00001 0.00000 3.14079 D110 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00093 D111 -0.00160 0.00000 0.00002 0.00000 0.00002 -0.00158 D112 3.13987 0.00000 0.00002 0.00001 0.00002 3.13989 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00086 D116 -3.14081 0.00000 0.00000 -0.00001 -0.00001 -3.14082 D117 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 -0.00001 0.00000 0.00067 D121 3.13852 0.00000 0.00001 -0.00003 -0.00002 3.13850 D122 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00090 D123 -0.00360 0.00000 0.00000 -0.00002 -0.00002 -0.00362 D124 3.14016 0.00000 -0.00001 0.00002 0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003441 0.000006 NO RMS Displacement 0.000525 0.000004 NO Predicted change in Energy=-7.759822D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977439 7.980995 6.709386 2 9 0 -1.989402 10.825061 2.785807 3 9 0 2.388710 9.336001 -0.083194 4 8 0 1.104656 8.426393 4.470947 5 7 0 1.120972 11.247503 5.075206 6 7 0 2.166904 10.972789 5.903051 7 7 0 2.659339 12.733636 4.557205 8 7 0 -0.490575 7.369482 6.505414 9 7 0 3.756880 4.162419 12.008046 10 6 0 3.057147 11.888962 5.551114 11 6 0 1.437394 12.296525 4.285380 12 6 0 -0.094704 10.449382 5.110225 13 6 0 -0.041451 9.199513 4.173484 14 6 0 -1.346473 8.339825 4.380664 15 6 0 -1.372310 7.107381 3.452558 16 6 0 -1.471350 7.890359 5.817781 17 6 0 -2.190629 7.269811 8.071814 18 6 0 -0.870370 7.016844 7.791314 19 6 0 2.973722 4.647433 11.295963 20 6 0 0.117738 6.414269 8.703583 21 6 0 -0.127831 6.322010 10.085786 22 6 0 0.801261 5.741962 10.937932 23 6 0 2.010294 5.243648 10.420458 24 6 0 2.270768 5.336335 9.042673 25 6 0 1.331907 5.915799 8.198961 26 6 0 0.081094 9.646501 2.713338 27 6 0 1.194488 9.281846 1.947692 28 6 0 1.298944 9.705449 0.628908 29 6 0 0.331307 10.490476 0.015738 30 6 0 -0.784012 10.861846 0.765906 31 6 0 -0.885872 10.438327 2.083857 32 1 0 4.023490 11.954042 6.032624 33 1 0 0.758648 12.704620 3.550346 34 1 0 0.927982 7.981731 5.324611 35 1 0 -2.204345 8.973940 4.145394 36 1 0 -2.741293 7.064942 8.977778 37 1 0 -1.045259 6.720252 10.504900 38 1 0 0.601434 5.679236 12.001776 39 1 0 3.202149 4.952474 8.641261 40 1 0 1.531549 5.978704 7.136069 41 1 0 1.970902 8.669608 2.386336 42 1 0 0.448684 10.800408 -1.016102 43 1 0 -1.572955 11.473097 0.342872 44 1 0 -0.934946 11.089550 4.839911 45 1 0 -0.222510 10.125579 6.143268 46 1 0 -0.493571 6.482195 3.625397 47 1 0 -2.267919 6.510339 3.642452 48 1 0 -1.382511 7.413511 2.404071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945645 0.000000 3 F 8.761892 5.442089 0.000000 4 O 4.676804 4.262217 4.818338 0.000000 5 N 5.489772 3.885129 5.645360 2.885145 0.000000 6 N 6.005438 5.197491 6.209945 3.108606 1.361899 7 N 7.680674 5.328348 5.757645 4.580047 2.200792 8 N 2.569056 5.293674 7.454343 2.793005 4.436398 9 N 9.381278 12.745989 13.222554 9.056690 10.257226 10 C 7.282173 5.852048 6.221724 4.119268 2.094453 11 C 6.632523 4.019559 5.362289 3.888839 1.350701 12 C 4.118302 3.022239 5.863324 2.437135 1.454680 13 C 4.066401 2.891810 4.903430 1.414129 2.521626 14 C 2.865616 3.022139 5.905082 2.454318 3.876244 15 C 3.734511 3.827075 5.622594 2.985342 5.098044 16 C 1.752564 4.251319 7.198017 2.955859 4.306038 17 C 1.726575 6.373551 9.578290 5.016257 5.980669 18 C 2.557322 6.388258 8.832212 4.112468 5.407510 19 C 8.219832 11.628346 12.321126 8.022144 9.256966 20 C 4.001446 7.675623 9.534217 4.789348 6.126317 21 C 4.719382 8.776822 10.900701 6.121591 7.136239 22 C 6.096921 10.004141 11.700528 7.008575 8.048898 23 C 6.792835 10.268282 11.279063 6.807843 8.087576 24 C 6.323143 9.350055 9.964572 5.639943 7.211431 25 C 5.005430 8.027090 9.022678 4.500313 6.182994 26 C 5.300655 2.383529 3.638969 2.371821 3.036935 27 C 6.463044 3.636084 2.356607 2.665837 3.694666 28 C 7.631083 4.088883 1.353208 4.054010 4.709477 29 C 7.877196 3.629176 2.361251 4.970653 5.176377 30 C 6.959554 2.352514 3.621510 4.819318 4.727342 31 C 5.639917 1.363846 4.078495 3.702469 3.691932 32 H 8.078127 6.926131 6.850539 4.837638 3.136951 33 H 6.800773 3.415998 5.216063 4.389812 2.140015 34 H 4.143660 4.800123 5.762997 0.978612 3.280963 35 H 2.856164 2.306800 6.253655 3.369760 4.134172 36 H 2.457747 7.283154 10.657198 6.079178 6.902245 37 H 4.441702 8.793478 11.434248 6.628849 7.393926 38 H 6.790863 10.868580 12.751972 8.032029 8.902409 39 H 7.147824 9.783957 9.797608 5.818858 7.528309 40 H 4.951990 7.403313 8.007742 3.643665 5.672387 41 H 6.606742 4.526540 2.591761 2.270493 3.820726 42 H 8.909017 4.516568 2.603557 6.014479 6.144583 43 H 7.395936 2.561506 4.521449 5.787314 5.450057 44 H 4.162911 2.324042 6.193431 3.374688 2.075359 45 H 3.536858 3.857943 6.797848 2.728601 2.050467 46 H 4.234028 4.669358 5.495944 2.655031 5.236111 47 H 3.474527 4.407747 6.599166 3.966349 5.998174 48 H 4.626184 3.486074 4.909640 3.388791 5.301122 6 7 8 9 10 6 N 0.000000 7 N 2.270325 0.000000 8 N 4.517617 6.518560 0.000000 9 N 9.283325 11.409881 7.655396 0.000000 10 C 1.325053 1.363665 5.824321 10.093614 0.000000 11 C 2.213893 1.325935 5.737714 11.453526 2.095660 12 C 2.453040 3.620553 3.404269 10.096560 3.492985 13 C 3.318546 4.464475 2.998103 10.058826 4.328085 14 C 4.646933 5.948384 2.487707 10.083248 5.775656 15 C 5.785528 7.009221 3.188429 10.400854 6.847448 16 C 4.769228 6.489143 1.306167 8.919154 6.047084 17 C 6.115854 8.107284 2.313813 7.779632 7.431664 18 C 5.332923 7.456542 1.386411 6.880408 6.646910 19 C 8.351322 10.530735 6.508476 1.164318 9.243916 20 C 5.729064 7.974120 2.472736 5.406816 6.967815 21 C 6.662644 8.913051 3.748045 4.842509 7.854826 22 C 7.387595 9.646224 4.895394 3.517922 8.478941 23 C 7.297571 9.534092 5.108922 2.596161 8.304613 24 C 6.452723 8.659704 4.265723 3.518528 7.466344 25 C 5.616189 7.842664 2.881447 4.843961 6.757679 26 C 4.035334 4.424658 4.459985 11.400796 4.683855 27 C 4.410187 4.568391 5.222011 11.575194 4.821951 28 C 5.493277 5.143161 6.572096 12.893851 5.664550 29 C 6.185669 5.574623 7.247895 13.985503 6.326639 30 C 5.925410 5.452908 6.724929 13.852355 6.221551 31 C 4.918469 4.894325 5.396688 12.626626 5.447350 32 H 2.103939 2.155351 6.451241 9.822736 1.081622 33 H 3.243092 2.151100 6.225486 12.389159 3.154595 34 H 3.288761 5.115380 1.944594 8.201104 4.455458 35 H 5.117869 6.161195 3.328812 10.977624 6.177112 36 H 6.986817 8.991239 3.357240 7.735206 8.284631 37 H 7.041241 9.233629 4.089629 5.644687 8.251381 38 H 8.225986 10.460458 5.853154 3.501087 9.284517 39 H 6.694305 8.804581 4.903058 3.502449 7.595057 40 H 5.183136 7.317893 2.533964 5.655718 6.306400 41 H 4.208366 4.658642 4.971519 10.774125 4.643274 42 H 7.131387 6.299692 8.320256 14.987845 7.149641 43 H 6.719557 6.104250 7.482521 14.762433 6.981159 44 H 3.281064 3.962553 4.100033 11.017283 4.132999 45 H 2.546521 4.197929 2.792683 9.262312 3.770453 46 H 5.694846 7.063258 3.013599 9.680728 6.749009 47 H 6.685165 7.990248 3.477590 10.573273 7.805697 48 H 6.124515 7.019706 4.197440 11.367465 7.045858 11 12 13 14 15 11 C 0.000000 12 C 2.537643 0.000000 13 C 3.433801 1.562847 0.000000 14 C 4.838850 2.559182 1.576410 0.000000 15 C 5.959467 3.943235 2.582234 1.543038 0.000000 16 C 5.497576 2.990716 2.542087 1.510933 2.493420 17 C 7.264123 4.824270 4.851772 3.934732 4.693991 18 C 6.744803 4.424049 4.305791 3.689103 4.368631 19 C 10.488907 9.018936 8.974542 8.950933 9.298298 20 C 7.474152 5.407355 5.320218 4.953716 5.502173 21 C 8.472866 6.464712 6.575926 6.172931 6.794501 22 C 9.360738 7.544848 7.643467 7.372884 7.913255 23 C 9.365387 7.728471 7.673539 7.571876 7.966627 24 C 8.471753 6.870434 6.631705 6.621157 6.903479 25 C 7.486048 5.668235 5.373393 5.256331 5.591154 26 C 3.366525 2.533888 1.531941 2.554472 3.017609 27 C 3.822575 3.609262 2.547249 3.641874 3.685292 28 C 4.483596 4.751620 3.823173 4.789451 4.675314 29 C 4.766034 5.112433 4.369483 5.147118 5.114623 30 C 4.402232 4.417961 3.863462 4.443358 4.654052 31 C 3.700969 3.128094 2.571818 3.145026 3.633891 32 H 3.139753 4.480441 5.250484 6.680422 7.698151 33 H 1.080515 2.871852 3.648868 4.916543 5.989961 34 H 4.467320 2.679766 1.935946 2.488456 3.091992 35 H 4.931677 2.749257 2.174807 1.092428 2.157857 36 H 8.176153 5.780729 5.909888 4.970343 5.692449 37 H 8.714402 6.626649 6.873223 6.341925 7.070527 38 H 10.199515 8.410254 8.607427 8.303880 8.889567 39 H 8.719125 7.318022 6.965580 7.093433 7.245132 40 H 6.931822 5.170658 4.650253 4.631432 4.824372 41 H 4.128623 3.854075 2.743039 3.884724 3.841153 42 H 5.596573 6.160388 5.452972 6.196946 6.076462 43 H 5.028280 5.095181 4.710444 5.115902 5.363757 44 H 2.718877 1.090363 2.194242 2.818022 4.239541 45 H 3.304548 1.090120 2.184131 2.749360 4.203746 46 H 6.162032 4.254689 2.808670 2.179142 1.092206 47 H 6.900916 4.732153 3.531403 2.177393 1.092993 48 H 5.944327 4.265938 2.849398 2.183181 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446039 0.000000 18 C 2.240321 1.373229 0.000000 19 C 7.764388 6.628916 5.716093 0.000000 20 C 3.609972 2.541583 1.473665 4.242498 0.000000 21 C 4.741374 3.034723 2.509733 3.726710 1.406876 22 C 5.999694 4.415922 3.784295 2.458814 2.431362 23 C 6.349139 5.221994 4.284256 1.431843 2.810655 24 C 5.561153 4.958323 3.775813 2.458870 2.431556 25 C 4.174585 3.775947 2.495697 3.727698 1.406173 26 C 3.889947 6.286704 5.797087 10.345020 6.806740 27 C 4.901073 7.280946 6.598620 10.584594 7.417847 28 C 6.155769 8.573582 7.952017 11.923694 8.799289 29 C 6.608621 9.035109 8.600565 12.975630 9.598943 30 C 5.901153 8.261815 8.009235 12.791466 9.143348 31 C 4.558192 6.899095 6.654461 11.545294 7.811597 32 H 6.837613 8.044601 7.170689 9.065941 7.285466 33 H 5.769858 7.660225 7.279443 11.393831 8.156907 34 H 2.451196 4.216597 3.201515 7.138602 3.811939 35 H 2.123278 4.280306 4.347694 9.831667 5.720234 36 H 3.504233 1.079803 2.215934 6.624178 2.944931 37 H 4.849721 2.744776 2.735343 4.590704 2.165855 38 H 6.886748 5.076431 4.656544 2.681518 3.413549 39 H 6.200387 5.897150 4.644292 2.681916 3.413842 40 H 3.796013 4.049344 2.697461 4.599659 2.155384 41 H 4.922514 7.183483 6.325997 9.826749 6.959050 42 H 7.671823 10.100560 9.676044 13.993637 10.668646 43 H 6.543773 8.819619 8.708105 13.683281 9.917241 44 H 3.388035 5.158715 5.030097 9.922659 6.155840 45 H 2.581037 3.968399 3.577710 8.171673 4.521593 46 H 2.783078 4.823999 4.216952 8.615455 5.115299 47 H 2.696486 4.494666 4.407124 9.461578 5.596037 48 H 3.447998 5.726868 5.426050 10.280744 6.552334 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417943 1.406363 0.000000 24 C 2.795160 2.432281 1.405250 0.000000 25 C 2.419907 2.795311 2.418066 1.388917 0.000000 26 C 8.090049 9.132800 9.083316 7.964465 6.750907 27 C 8.760008 9.670048 9.421271 8.189274 7.101234 28 C 10.144747 11.055899 10.783698 9.530218 8.465710 29 C 10.908381 11.919042 11.773121 10.574131 9.428362 30 C 10.387533 11.497671 11.514455 10.409987 9.175555 31 C 9.030480 10.163509 10.240673 9.188026 7.922519 32 H 8.085876 8.546038 8.266525 7.478401 6.956869 33 H 9.177991 10.151692 10.219156 9.313634 8.247808 34 H 5.151524 6.044998 5.885248 4.756593 3.562740 35 H 6.828829 8.100490 8.429395 7.565855 6.187788 36 H 2.934248 4.259363 5.289236 5.302175 4.303260 37 H 1.084401 2.134058 3.394686 3.879351 3.408139 38 H 2.148489 1.084264 2.162219 3.414754 3.879556 39 H 3.879568 3.415004 2.161213 1.084413 2.149751 40 H 3.401798 3.878599 3.399517 2.143414 1.083307 41 H 8.318499 9.114218 8.734178 7.450333 6.463621 42 H 11.985005 12.985035 12.810586 11.591163 10.466943 43 H 11.115145 12.277545 12.377538 11.319037 10.051862 44 H 7.134429 8.294395 8.601832 7.812765 6.571875 45 H 5.479010 6.576702 6.863892 6.128609 4.936024 46 H 6.472715 7.463090 7.346849 6.188817 4.956880 47 H 6.792054 7.952000 8.114738 7.151249 5.837294 48 H 7.859665 8.966032 8.971170 7.856981 6.572059 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414846 1.389079 0.000000 29 C 2.837594 2.436865 1.388728 0.000000 30 C 2.453153 2.794187 2.386363 1.394490 0.000000 31 C 1.399377 2.384090 2.725327 2.400283 1.388070 32 H 5.646671 5.641858 6.455964 7.209519 7.214104 33 H 3.242183 3.804450 4.221581 4.192673 3.678141 34 H 3.210519 3.628348 5.015820 5.902030 5.657542 35 H 2.779633 4.059159 5.017352 5.077742 4.123406 36 H 7.339859 8.356264 9.643621 10.074389 9.256472 37 H 8.398812 9.208911 10.580260 11.230852 10.586267 38 H 10.113607 10.696501 12.084661 12.918440 12.450851 39 H 8.180168 8.220586 9.508457 10.644757 10.622212 40 H 5.925969 6.159839 7.502392 8.514445 8.353794 41 H 2.152354 1.081695 2.147801 3.409335 3.875726 42 H 3.921141 3.412672 2.151264 1.083757 2.167687 43 H 3.419274 3.877598 3.384405 2.167665 1.083982 44 H 2.763520 4.020848 4.963723 5.023438 4.083154 45 H 3.476509 4.508063 5.735809 6.163318 5.456501 46 H 3.342892 3.674546 4.751992 5.456773 5.238548 47 H 4.026987 4.747812 5.657975 5.979173 5.423293 48 H 2.687756 3.215569 3.948973 4.255470 3.864299 31 32 33 34 35 31 C 0.000000 32 H 6.480123 0.000000 33 H 3.160874 4.169444 0.000000 34 H 4.452799 5.085539 5.048006 0.000000 35 H 2.851796 7.157415 4.801186 3.490918 0.000000 36 H 7.896105 8.850962 8.573947 5.258299 5.223459 37 H 9.206707 8.549037 9.350538 5.685103 6.845868 38 H 11.100727 9.312059 10.991242 7.070548 8.969404 39 H 9.476605 7.516751 9.590822 5.034719 8.100320 40 H 7.159400 6.567498 7.661118 2.767271 5.645572 41 H 3.373577 5.319402 4.371018 3.192854 4.540881 42 H 3.394390 7.987156 4.957273 6.955524 6.084044 43 H 2.138659 7.995298 4.152218 6.577389 4.593867 44 H 2.832373 5.172621 2.672020 3.655677 2.563110 45 H 4.125128 4.624288 3.786472 2.567083 3.040633 46 H 4.263945 7.492643 6.347618 2.675210 3.066910 47 H 4.446162 8.656134 6.894759 3.899800 2.515218 48 H 3.081996 7.937738 5.821885 3.767069 2.478418 36 37 38 39 40 36 H 0.000000 37 H 2.308126 0.000000 38 H 4.715779 2.456817 0.000000 39 H 6.316666 4.963734 4.311028 0.000000 40 H 4.777969 4.305677 4.962852 2.471771 0.000000 41 H 8.259955 8.877404 10.162404 7.379508 5.476674 42 H 11.135857 12.313124 13.989814 11.620868 9.533065 43 H 9.765165 11.230976 13.199502 11.583756 9.272207 44 H 6.048331 7.155071 9.106277 8.320428 6.121821 45 H 4.873009 5.594372 7.400741 6.687994 4.610743 46 H 5.834366 6.905692 8.485724 6.415394 4.084046 47 H 5.384921 6.973676 8.877062 7.572099 5.188830 48 H 6.721712 8.137430 9.952873 8.122706 5.739532 41 42 43 44 45 41 H 0.000000 42 H 4.293489 0.000000 43 H 4.959256 2.527121 0.000000 44 H 4.507783 6.024195 4.558237 0.000000 45 H 4.587532 7.222360 6.106071 1.770748 0.000000 46 H 3.520466 6.409237 6.070349 4.785141 4.437048 47 H 4.920150 6.891062 5.999931 4.917306 4.848478 48 H 3.580988 5.149945 4.556869 4.432482 4.762616 46 47 48 46 H 0.000000 47 H 1.774653 0.000000 48 H 1.774598 1.770099 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): 0.2268590 0.0712150 0.0648101 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 3103.0166731412 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.001077 -0.000004 0.000130 Rot= 1.000000 0.000004 -0.000014 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3687 3684. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3318 3030. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423238 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 0.000005860 0.000002149 0.000001600 2 9 -0.000000484 0.000002381 -0.000000535 3 9 -0.000005050 0.000000344 0.000002039 4 8 -0.000001010 0.000002035 0.000011651 5 7 0.000007199 0.000001312 -0.000002795 6 7 -0.000004811 -0.000001661 0.000004025 7 7 0.000003364 0.000003009 -0.000003260 8 7 0.000011477 -0.000006255 0.000004067 9 7 0.000006524 -0.000007573 0.000002713 10 6 0.000001505 -0.000005545 -0.000001270 11 6 0.000006739 0.000002237 -0.000004441 12 6 -0.000000755 0.000003045 0.000003572 13 6 0.000003249 0.000000927 -0.000004045 14 6 -0.000009992 -0.000005406 -0.000001685 15 6 0.000003320 -0.000000417 -0.000000530 16 6 -0.000019257 0.000009409 -0.000001322 17 6 0.000001011 0.000001738 0.000002200 18 6 -0.000000808 0.000002603 -0.000003937 19 6 -0.000009673 0.000003634 -0.000008713 20 6 -0.000000886 -0.000000736 -0.000000062 21 6 -0.000002110 0.000000990 0.000000892 22 6 0.000000316 -0.000002023 0.000006270 23 6 0.000001736 -0.000003322 -0.000001681 24 6 0.000005244 -0.000004751 -0.000002540 25 6 0.000000067 0.000000208 -0.000001913 26 6 -0.000001851 0.000000970 0.000000856 27 6 -0.000005222 0.000002774 0.000002236 28 6 0.000007581 -0.000002356 -0.000006307 29 6 -0.000006423 0.000001276 0.000004380 30 6 -0.000002678 0.000003579 -0.000001336 31 6 0.000002357 0.000001510 0.000001191 32 1 0.000001149 -0.000003891 -0.000001542 33 1 0.000001309 -0.000002548 0.000003017 34 1 0.000003521 -0.000001563 -0.000009099 35 1 0.000001323 -0.000002405 0.000003141 36 1 -0.000000030 0.000003026 -0.000000816 37 1 0.000003046 -0.000001594 -0.000000411 38 1 0.000000834 -0.000000827 -0.000002960 39 1 -0.000003113 -0.000001677 -0.000001738 40 1 -0.000001911 -0.000001511 0.000000309 41 1 -0.000000616 -0.000002794 -0.000000981 42 1 -0.000001051 0.000000618 0.000000075 43 1 0.000001829 0.000001222 0.000001146 44 1 0.000003599 -0.000001725 0.000006195 45 1 0.000003452 0.000000857 -0.000001473 46 1 -0.000005440 0.000001409 -0.000001378 47 1 -0.000001397 0.000004841 0.000001132 48 1 -0.000003044 0.000002478 0.000004061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019257 RMS 0.000004060 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 0.000011556 RMS 0.000002285 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= -1.00D-08 DEPred=-7.76D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.02D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00077 0.00231 0.00242 0.00408 0.00524 Eigenvalues --- 0.00802 0.00913 0.01222 0.01511 0.01575 Eigenvalues --- 0.01739 0.01811 0.01906 0.02007 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02143 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02196 0.02214 0.02221 0.02229 0.02243 Eigenvalues --- 0.02298 0.02436 0.02452 0.03083 0.04336 Eigenvalues --- 0.04464 0.04753 0.05095 0.05410 0.05523 Eigenvalues --- 0.05628 0.05971 0.06315 0.06618 0.06708 Eigenvalues --- 0.07333 0.08387 0.08440 0.09750 0.12835 Eigenvalues --- 0.15743 0.15875 0.15929 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16080 0.16588 0.17664 0.18184 Eigenvalues --- 0.18883 0.19168 0.20906 0.21968 0.22167 Eigenvalues --- 0.22566 0.22852 0.23048 0.23607 0.23689 Eigenvalues --- 0.24097 0.24421 0.24578 0.24772 0.24968 Eigenvalues --- 0.25013 0.25174 0.25239 0.25777 0.26640 Eigenvalues --- 0.26758 0.28265 0.28838 0.29032 0.29843 Eigenvalues --- 0.31497 0.32256 0.33944 0.34432 0.34478 Eigenvalues --- 0.34565 0.34788 0.34930 0.35217 0.35345 Eigenvalues --- 0.35384 0.35396 0.35451 0.35480 0.35554 Eigenvalues --- 0.35687 0.35832 0.35919 0.36038 0.36955 Eigenvalues --- 0.38215 0.39397 0.40970 0.41193 0.41874 Eigenvalues --- 0.42421 0.43401 0.44801 0.45137 0.45879 Eigenvalues --- 0.46035 0.46234 0.46334 0.46759 0.47360 Eigenvalues --- 0.47568 0.48287 0.48893 0.49734 0.50908 Eigenvalues --- 0.51777 0.52813 0.54196 0.55606 0.58452 Eigenvalues --- 0.62608 0.67076 1.27410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.30519254D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41215 -0.03903 -0.33656 -0.23291 0.19635 Iteration 1 RMS(Cart)= 0.00052096 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31187 -0.00001 -0.00001 -0.00001 -0.00002 3.31185 R2 3.26275 0.00000 0.00001 -0.00001 0.00000 3.26275 R3 2.57730 0.00000 0.00001 0.00000 0.00000 2.57730 R4 2.55719 0.00000 0.00000 0.00000 0.00000 2.55719 R5 2.67232 0.00000 0.00000 0.00001 0.00001 2.67232 R6 1.84931 -0.00001 0.00001 -0.00001 0.00000 1.84931 R7 2.57362 -0.00001 0.00000 -0.00001 -0.00001 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74895 0.00000 -0.00001 0.00000 -0.00001 2.74894 R10 2.50399 0.00000 0.00001 0.00000 0.00001 2.50400 R11 2.57695 0.00000 -0.00002 0.00000 -0.00001 2.57694 R12 2.50565 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46830 0.00001 0.00000 0.00000 0.00000 2.46830 R14 2.61994 0.00000 0.00001 0.00000 0.00001 2.61995 R15 2.20024 0.00001 0.00000 0.00000 0.00000 2.20024 R16 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97898 0.00001 -0.00001 0.00000 -0.00001 2.97897 R22 2.89495 0.00000 0.00001 0.00000 0.00001 2.89496 R23 2.91592 0.00000 0.00001 -0.00001 0.00001 2.91593 R24 2.85525 0.00000 0.00001 0.00000 0.00000 2.85525 R25 2.06439 0.00000 0.00000 0.00000 -0.00001 2.06438 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06546 0.00000 -0.00001 0.00000 -0.00001 2.06545 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.70579 0.00000 0.00000 0.00000 -0.00001 2.70578 R33 2.65861 0.00000 0.00001 0.00000 0.00001 2.65862 R34 2.65728 0.00000 0.00001 0.00000 0.00001 2.65729 R35 2.62245 0.00000 -0.00001 0.00000 -0.00001 2.62243 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.65764 0.00000 0.00001 0.00000 0.00001 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65554 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 -0.00001 0.00000 -0.00001 2.04715 R43 2.64483 0.00000 -0.00001 0.00000 -0.00001 2.64482 R44 2.64444 0.00000 0.00001 0.00000 0.00001 2.64445 R45 2.62498 0.00000 0.00001 0.00000 0.00001 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62431 R48 2.63520 0.00000 0.00001 0.00000 0.00000 2.63521 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62307 0.00000 -0.00001 0.00000 -0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55932 0.00000 0.00000 0.00000 0.00000 1.55932 A2 1.86042 0.00001 -0.00003 0.00004 0.00001 1.86043 A3 1.90943 0.00000 0.00000 0.00001 0.00001 1.90943 A4 2.11356 -0.00001 0.00003 -0.00003 0.00000 2.11357 A5 2.26006 0.00001 -0.00002 0.00001 -0.00001 2.26005 A6 1.78755 0.00000 0.00001 -0.00002 -0.00001 1.78754 A7 1.78653 0.00000 0.00001 -0.00002 0.00000 1.78653 A8 1.96494 0.00000 0.00000 0.00000 0.00000 1.96494 A9 2.01072 0.00000 -0.00001 0.00002 0.00001 2.01073 A10 2.12188 0.00000 -0.00001 -0.00002 -0.00002 2.12186 A11 2.15056 0.00000 0.00002 -0.00001 0.00001 2.15057 A12 1.93055 0.00000 -0.00001 0.00000 0.00000 1.93055 A13 2.14594 0.00000 0.00002 0.00000 0.00002 2.14596 A14 2.20663 0.00000 -0.00002 0.00000 -0.00001 2.20662 A15 1.97782 -0.00001 0.00000 -0.00002 -0.00002 1.97780 A16 1.89221 0.00000 0.00001 0.00002 0.00003 1.89224 A17 1.85851 0.00000 0.00001 -0.00002 -0.00001 1.85850 A18 1.92538 0.00000 0.00002 0.00002 0.00004 1.92542 A19 1.91181 0.00000 -0.00003 0.00000 -0.00003 1.91178 A20 1.89545 0.00000 -0.00001 0.00000 -0.00001 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-0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003346 0.000006 NO RMS Displacement 0.000521 0.000004 NO Predicted change in Energy=-6.798015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977302 7.981693 6.709726 2 9 0 -1.989387 10.825038 2.785696 3 9 0 2.388729 9.335646 -0.083123 4 8 0 1.104692 8.426598 4.471136 5 7 0 1.120947 11.247734 5.075045 6 7 0 2.166798 10.973313 5.903080 7 7 0 2.659330 12.733726 4.556693 8 7 0 -0.490620 7.369532 6.505510 9 7 0 3.756799 4.161785 12.007755 10 6 0 3.057069 11.889370 5.550890 11 6 0 1.437413 12.296510 4.284907 12 6 0 -0.094710 10.449595 5.110194 13 6 0 -0.041443 9.199642 4.173567 14 6 0 -1.346446 8.339950 4.380800 15 6 0 -1.372243 7.107404 3.452820 16 6 0 -1.471347 7.890607 5.817955 17 6 0 -2.190514 7.270419 8.072118 18 6 0 -0.870360 7.017056 7.791478 19 6 0 2.973648 4.646926 11.295750 20 6 0 0.117705 6.414257 8.703648 21 6 0 -0.128186 6.321090 10.085740 22 6 0 0.800891 5.740890 10.937788 23 6 0 2.010239 5.243299 10.420339 24 6 0 2.271019 5.336854 9.042673 25 6 0 1.332170 5.916472 8.199055 26 6 0 0.081116 9.646479 2.713369 27 6 0 1.194507 9.281730 1.947771 28 6 0 1.298964 9.705179 0.628933 29 6 0 0.331330 10.490137 0.015674 30 6 0 -0.783995 10.861593 0.765793 31 6 0 -0.885855 10.438226 2.083788 32 1 0 4.023364 11.954607 6.032471 33 1 0 0.758736 12.704365 3.549681 34 1 0 0.927922 7.981805 5.324713 35 1 0 -2.204328 8.974015 4.145447 36 1 0 -2.741131 7.065851 8.978177 37 1 0 -1.045883 6.718687 10.504863 38 1 0 0.600800 5.677465 12.001541 39 1 0 3.202631 4.953546 8.641270 40 1 0 1.532070 5.980033 7.136254 41 1 0 1.970917 8.669544 2.386493 42 1 0 0.448712 10.799947 -1.016202 43 1 0 -1.572937 11.472792 0.342685 44 1 0 -0.935005 11.089706 4.839916 45 1 0 -0.222424 10.125850 6.143266 46 1 0 -0.493519 6.482233 3.625777 47 1 0 -2.267864 6.510397 3.642738 48 1 0 -1.382383 7.413415 2.404299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945563 0.000000 3 F 8.761865 5.442087 0.000000 4 O 4.676740 4.262223 4.818339 0.000000 5 N 5.489522 3.885095 5.645356 2.885096 0.000000 6 N 6.005184 5.197494 6.210139 3.108744 1.361893 7 N 7.680429 5.328235 5.757436 4.579910 2.200791 8 N 2.569053 5.293755 7.454284 2.793043 4.436647 9 N 9.381307 12.746135 13.222321 9.056651 10.257722 10 C 7.281928 5.851993 6.221759 4.119276 2.094443 11 C 6.632277 4.019430 5.362034 3.888651 1.350703 12 C 4.118056 3.022259 5.863352 2.437104 1.454676 13 C 4.066297 2.891813 4.903432 1.414132 2.521605 14 C 2.865648 3.022150 5.905044 2.454332 3.876237 15 C 3.734707 3.827104 5.622531 2.985372 5.098033 16 C 1.752556 4.251334 7.197989 2.955873 4.306066 17 C 1.726573 6.373541 9.578235 5.016194 5.980573 18 C 2.557326 6.388333 8.832149 4.112458 5.407675 19 C 8.219859 11.628490 12.320916 8.022111 9.257448 20 C 4.001456 7.675740 9.534118 4.789344 6.126643 21 C 4.719378 8.777258 10.900834 6.121840 7.137172 22 C 6.096921 10.004540 11.700598 7.008774 8.049816 23 C 6.792864 10.268426 11.278886 6.807820 8.088031 24 C 6.323187 9.349919 9.964154 5.639663 7.211328 25 C 5.005475 8.026905 9.022280 4.499984 6.182751 26 C 5.300595 2.383530 3.638964 2.371826 3.036903 27 C 6.462995 3.636083 2.356608 2.665838 3.694648 28 C 7.631049 4.088883 1.353206 4.054015 4.709467 29 C 7.877161 3.629175 2.361249 4.970656 5.176358 30 C 6.959509 2.352513 3.621512 4.819326 4.727320 31 C 5.639859 1.363848 4.078491 3.702480 3.691906 32 H 8.077874 6.926085 6.850656 4.837693 3.136935 33 H 6.800552 3.415805 5.215593 4.389540 2.140025 34 H 4.143554 4.800133 5.762945 0.978612 3.281141 35 H 2.856172 2.306817 6.253619 3.369770 4.134175 36 H 2.457725 7.283091 10.657137 6.079095 6.902045 37 H 4.441691 8.794194 11.434618 6.629313 7.395292 38 H 6.790845 10.869147 12.752179 8.032349 8.903639 39 H 7.147874 9.783620 9.796952 5.818372 7.527827 40 H 4.952071 7.402843 8.007085 3.642964 5.671532 41 H 6.606690 4.526537 2.591768 2.270486 3.820710 42 H 8.908989 4.516568 2.603551 6.014480 6.144567 43 H 7.395893 2.561508 4.521449 5.787322 5.450036 44 H 4.162561 2.324132 6.193565 3.374686 2.075378 45 H 3.536614 3.858017 6.797828 2.728500 2.050455 46 H 4.234183 4.669402 5.495931 2.655082 5.236113 47 H 3.474828 4.407743 6.599086 3.966384 5.998159 48 H 4.626382 3.486128 4.909534 3.388789 5.301089 6 7 8 9 10 6 N 0.000000 7 N 2.270330 0.000000 8 N 4.517967 6.518792 0.000000 9 N 9.283969 11.410562 7.655384 0.000000 10 C 1.325058 1.363658 5.824631 10.094369 0.000000 11 C 2.213896 1.325936 5.737900 11.454068 2.095653 12 C 2.453031 3.620546 3.404474 10.096881 3.492975 13 C 3.318652 4.464382 2.998170 10.058884 4.328098 14 C 4.647023 5.948315 2.487679 10.083185 5.775677 15 C 5.785657 7.009109 3.188242 10.400512 6.847474 16 C 4.769321 6.489151 1.306169 8.919150 6.047146 17 C 6.115743 8.107214 2.313811 7.779677 7.431583 18 C 5.333136 7.456733 1.386418 6.880418 6.647133 19 C 8.351950 10.531382 6.508466 1.164319 9.244639 20 C 5.729481 7.974508 2.472735 5.406825 6.968256 21 C 6.663691 8.914174 3.748150 4.842504 7.855982 22 C 7.388656 9.647379 4.895464 3.517924 8.480142 23 C 7.298164 9.534681 5.108918 2.596158 8.305277 24 C 6.452719 8.659592 4.265633 3.518527 7.466317 25 C 5.616026 7.842392 2.881326 4.843960 6.757482 26 C 4.035444 4.424492 4.460012 11.400795 4.683843 27 C 4.410360 4.568201 5.221987 11.575079 4.821970 28 C 5.493443 5.142956 6.572064 12.893710 5.664564 29 C 6.185786 5.574417 7.247879 13.985416 6.326620 30 C 5.925485 5.452733 6.724947 13.852362 6.221515 31 C 4.918536 4.894172 5.396733 12.626681 5.447317 32 H 2.103930 2.155351 6.451568 9.823602 1.081620 33 H 3.243095 2.151091 6.225614 12.389636 3.154583 34 H 3.289139 5.115504 1.944588 8.201106 4.455724 35 H 5.117930 6.161146 3.328823 10.977635 6.177124 36 H 6.986576 8.991068 3.357246 7.735311 8.284428 37 H 7.042696 9.235260 4.089833 5.644660 8.253001 38 H 8.227367 10.462032 5.853259 3.501093 9.286113 39 H 6.693895 8.803985 4.902914 3.502458 7.594556 40 H 5.182320 7.316913 2.533736 5.655702 6.305494 41 H 4.208575 4.658461 4.971469 10.773947 4.643319 42 H 7.131503 6.299484 8.320231 14.987731 7.149620 43 H 6.719604 6.104089 7.482551 14.762478 6.981110 44 H 3.281012 3.962607 4.100168 11.017578 4.132989 45 H 2.546422 4.197944 2.792927 9.262641 3.770409 46 H 5.695015 7.063160 3.013332 9.680249 6.749064 47 H 6.685282 7.990143 3.477380 10.572892 7.805723 48 H 6.124624 7.019541 4.197273 11.367087 7.045845 11 12 13 14 15 11 C 0.000000 12 C 2.537635 0.000000 13 C 3.433657 1.562847 0.000000 14 C 4.838743 2.559192 1.576404 0.000000 15 C 5.959308 3.943250 2.582240 1.543043 0.000000 16 C 5.497554 2.990732 2.542088 1.510935 2.493410 17 C 7.264049 4.824163 4.851712 3.934740 4.694045 18 C 6.744960 4.424166 4.305818 3.689097 4.368524 19 C 10.489426 9.019251 8.974602 8.950875 9.297971 20 C 7.474476 5.407586 5.320276 4.953691 5.501963 21 C 8.473866 6.465426 6.576273 6.173030 6.794232 22 C 9.361738 7.545519 7.643768 7.372942 7.912941 23 C 9.365865 7.728775 7.673604 7.571830 7.966328 24 C 8.471603 6.870312 6.631502 6.621005 6.903236 25 C 7.485754 5.668002 5.373134 5.256168 5.590967 26 C 3.366295 2.533906 1.531947 2.554462 3.017605 27 C 3.822317 3.609281 2.547249 3.641843 3.685250 28 C 4.483337 4.751650 3.823178 4.789421 4.675266 29 C 4.765790 5.112464 4.369486 5.147092 5.114588 30 C 4.402023 4.417995 3.863469 4.443344 4.654039 31 C 3.700772 3.128126 2.571828 3.145023 3.633895 32 H 3.139749 4.480423 5.250525 6.680467 7.698218 33 H 1.080512 2.871857 3.648644 4.916368 5.989694 34 H 4.467377 2.679885 1.935958 2.488372 3.091815 35 H 4.931602 2.749284 2.174803 1.092424 2.157854 36 H 8.175989 5.780533 5.909793 4.970347 5.692552 37 H 8.715889 6.627734 6.873816 6.342159 7.070285 38 H 10.200887 8.411160 8.607867 8.303992 8.889221 39 H 8.718544 7.317616 6.965179 7.093197 7.244901 40 H 6.930874 5.169943 4.649660 4.631155 4.824281 41 H 4.128376 3.854082 2.743033 3.884687 3.841100 42 H 5.596337 6.160421 5.452974 6.196919 6.076422 43 H 5.028104 5.095216 4.710450 5.115894 5.363751 44 H 2.718966 1.090361 2.194268 2.818019 4.239568 45 H 3.304591 1.090119 2.184108 2.749391 4.203760 46 H 6.161880 4.254704 2.808694 2.179142 1.092204 47 H 6.900765 4.732157 3.531398 2.177386 1.092989 48 H 5.944119 4.265954 2.849392 2.183189 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.446034 0.000000 18 C 2.240328 1.373230 0.000000 19 C 7.764385 6.628958 5.716102 0.000000 20 C 3.609975 2.541598 1.473666 4.242506 0.000000 21 C 4.741461 3.034650 2.509746 3.726703 1.406883 22 C 5.999753 4.415884 3.784303 2.458814 2.431368 23 C 6.349143 5.222038 4.284270 1.431839 2.810667 24 C 5.561094 4.958420 3.775822 2.458870 2.431563 25 C 4.174512 3.776055 2.495704 3.727696 1.406175 26 C 3.889946 6.286664 5.797099 10.345024 6.806764 27 C 4.901054 7.280890 6.598586 10.584492 7.417802 28 C 6.155749 8.573536 7.951982 11.923568 8.799237 29 C 6.608605 9.035074 8.600551 12.975556 9.598923 30 C 5.901149 8.261792 8.009256 12.791480 9.143381 31 C 4.558198 6.899074 6.654500 11.545352 7.811658 32 H 6.837687 8.044505 7.170917 9.066764 7.285934 33 H 5.769802 7.660176 7.279580 11.394286 8.157191 34 H 2.451142 4.216509 3.201482 7.138605 3.811937 35 H 2.123280 4.280324 4.347724 9.831682 5.720262 36 H 3.504222 1.079801 2.215947 6.624276 2.944976 37 H 4.849899 2.744601 2.735377 4.590678 2.165869 38 H 6.886837 5.076347 4.656548 2.681522 3.413552 39 H 6.200283 5.897275 4.644295 2.681923 3.413845 40 H 3.795882 4.049515 2.697481 4.599644 2.155389 41 H 4.922485 7.183411 6.325933 9.826585 6.958963 42 H 7.671805 10.100526 9.676024 13.993538 10.668614 43 H 6.543772 8.819607 8.708141 13.683329 9.917296 44 H 3.387987 5.158526 5.030147 9.922941 6.156009 45 H 2.581074 3.968291 3.577852 8.171999 4.521855 46 H 2.783040 4.824000 4.216765 8.614991 5.114977 47 H 2.696477 4.494777 4.407013 9.461213 5.595802 48 H 3.447996 5.726927 5.425953 10.280387 6.552128 21 22 23 24 25 21 C 0.000000 22 C 1.387733 0.000000 23 C 2.417943 1.406369 0.000000 24 C 2.795155 2.432279 1.405247 0.000000 25 C 2.419903 2.795308 2.418066 1.388916 0.000000 26 C 8.090356 9.133059 9.083330 7.964210 6.750617 27 C 8.760219 9.670207 9.421186 8.188930 7.100878 28 C 10.144950 11.056047 10.783594 9.529858 8.465350 29 C 10.908635 11.919245 11.773066 10.573809 9.428033 30 C 10.387861 11.497955 11.514479 10.409736 9.175280 31 C 9.030842 10.163828 10.240737 9.187815 7.922271 32 H 8.087081 8.547324 8.267267 7.478415 6.956701 33 H 9.178938 10.152631 10.219575 9.313442 8.247485 34 H 5.151768 6.045201 5.885254 4.756354 3.562423 35 H 6.829016 8.100638 8.429418 7.565745 6.187659 36 H 2.934084 4.259286 5.289332 5.302380 4.303473 37 H 1.084397 2.134031 3.394671 3.879343 3.408143 38 H 2.148480 1.084264 2.162225 3.414754 3.879552 39 H 3.879563 3.415006 2.161214 1.084413 2.149746 40 H 3.401799 3.878592 3.399505 2.143399 1.083303 41 H 8.318646 9.114309 8.734035 7.449941 6.463225 42 H 11.985244 12.985221 12.810510 11.590822 10.466603 43 H 11.115505 12.277865 12.377594 11.318813 10.051611 44 H 7.135077 8.295012 8.602096 7.812622 6.571624 45 H 5.479798 6.577423 6.864214 6.128484 4.935777 46 H 6.472291 7.462613 7.346416 6.188483 4.956621 47 H 6.791637 7.951551 8.114405 7.151081 5.837209 48 H 7.859435 8.965739 8.970852 7.856683 6.571821 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414844 1.389083 0.000000 29 C 2.837591 2.436866 1.388726 0.000000 30 C 2.453156 2.794192 2.386366 1.394492 0.000000 31 C 1.399382 2.384091 2.725325 2.400277 1.388066 32 H 5.646700 5.641940 6.456044 7.209552 7.214103 33 H 3.241799 3.804004 4.221105 4.192217 3.677752 34 H 3.210504 3.628307 5.015779 5.901995 5.657526 35 H 2.779624 4.059131 5.017323 5.077717 4.123391 36 H 7.339791 8.356194 9.643562 10.074334 9.256419 37 H 8.399373 9.209363 10.580710 11.231368 10.586866 38 H 10.114013 10.696799 12.084954 12.918801 12.451300 39 H 8.179699 8.220016 9.507865 10.644205 10.621739 40 H 5.925369 6.159181 7.501751 8.513840 8.353236 41 H 2.152347 1.081695 2.147808 3.409338 3.875731 42 H 3.921137 3.412671 2.151259 1.083757 2.167688 43 H 3.419277 3.877602 3.384407 2.167667 1.083980 44 H 2.763622 4.020957 4.963860 5.023584 4.083297 45 H 3.476510 4.508038 5.735804 6.163337 5.456546 46 H 3.342925 3.674550 4.751994 5.456786 5.238577 47 H 4.026965 4.747759 5.657908 5.979108 5.423246 48 H 2.687736 3.215490 3.948889 4.255415 3.864285 31 32 33 34 35 31 C 0.000000 32 H 6.480119 0.000000 33 H 3.160523 4.169434 0.000000 34 H 4.452796 5.085847 5.047964 0.000000 35 H 2.851792 7.157439 4.801062 3.490866 0.000000 36 H 7.896047 8.850735 8.573826 5.258205 5.223459 37 H 9.207338 8.550697 9.351982 5.685536 6.846216 38 H 11.101207 9.313766 10.992552 7.070857 8.969626 39 H 9.476181 7.516268 9.590209 5.034302 8.100111 40 H 7.158859 6.566614 7.660169 2.766544 5.645310 41 H 3.373577 5.319524 4.370603 3.192798 4.540848 42 H 3.394385 7.987188 4.956834 6.955485 6.084017 43 H 2.138656 7.995273 4.151902 6.577377 4.593859 44 H 2.832504 5.172588 2.672188 3.655759 2.563126 45 H 4.125176 4.624214 3.786569 2.567149 3.040714 46 H 4.263982 7.492749 6.347351 2.674995 3.066905 47 H 4.446135 8.656201 6.894506 3.899633 2.515188 48 H 3.082004 7.937768 5.821550 3.766882 2.478440 36 37 38 39 40 36 H 0.000000 37 H 2.307630 0.000000 38 H 4.715596 2.456777 0.000000 39 H 6.316933 4.963726 4.311033 0.000000 40 H 4.778276 4.305691 4.962844 2.471745 0.000000 41 H 8.259874 8.877773 10.162622 7.378888 5.475973 42 H 11.135806 12.313628 13.990160 11.620294 9.532459 43 H 9.765118 11.231614 13.199995 11.583313 9.271680 44 H 6.048033 7.156097 9.107135 8.320023 6.121142 45 H 4.872802 5.595567 7.401703 6.687583 4.609997 46 H 5.834428 6.905276 8.485199 6.415105 4.083952 47 H 5.385110 6.973190 8.876519 7.572016 5.188973 48 H 6.721820 8.137261 9.952567 8.122384 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293490 0.000000 43 H 4.959260 2.527125 0.000000 44 H 4.507865 6.024346 4.558377 0.000000 45 H 4.587474 7.222382 6.106134 1.770737 0.000000 46 H 3.520454 6.409245 6.070381 4.785170 4.437025 47 H 4.920095 6.890990 5.999887 4.917298 4.848501 48 H 3.580894 5.149886 4.556874 4.432549 4.762634 46 47 48 46 H 0.000000 47 H 1.774650 0.000000 48 H 1.774596 1.770099 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): 0.2268603 0.0712129 0.0648100 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 3103.0175710087 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.001004 0.000028 0.000107 Rot= 1.000000 0.000003 -0.000013 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3165 1669. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3320 3032. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423238 A.U. after 6 cycles NFock= 6 Conv=0.52D-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 0.000004762 0.000003701 0.000001443 2 9 0.000000575 0.000001775 -0.000000754 3 9 -0.000004365 0.000000200 0.000001426 4 8 -0.000003590 -0.000001442 0.000010860 5 7 -0.000000732 0.000008055 -0.000004479 6 7 0.000002552 -0.000001640 -0.000004169 7 7 0.000003473 0.000001472 -0.000006693 8 7 0.000007327 -0.000006085 0.000008392 9 7 0.000005492 -0.000007154 0.000002085 10 6 0.000001606 -0.000007512 0.000011183 11 6 0.000009592 0.000001669 -0.000002652 12 6 -0.000002750 -0.000003138 0.000005904 13 6 0.000006056 0.000003714 -0.000006699 14 6 -0.000014736 -0.000011059 -0.000000471 15 6 0.000005446 0.000003072 0.000000771 16 6 -0.000010455 0.000010385 -0.000002466 17 6 -0.000000989 0.000001176 -0.000000755 18 6 0.000002781 0.000003205 -0.000006281 19 6 -0.000007048 0.000002407 -0.000007074 20 6 -0.000000464 -0.000001031 0.000001435 21 6 -0.000001910 0.000001840 -0.000002791 22 6 0.000004687 -0.000003991 0.000005219 23 6 -0.000001331 -0.000002232 -0.000000851 24 6 0.000005343 -0.000005094 -0.000001452 25 6 -0.000002262 0.000000153 -0.000000464 26 6 -0.000006536 0.000001503 0.000001987 27 6 -0.000003542 0.000003443 -0.000000788 28 6 0.000007748 -0.000003141 -0.000002554 29 6 -0.000007421 0.000001482 0.000003345 30 6 -0.000000570 0.000003221 -0.000003055 31 6 0.000002202 0.000000364 0.000006816 32 1 0.000002618 -0.000002519 -0.000002196 33 1 -0.000000872 -0.000002877 0.000002767 34 1 0.000003969 0.000000975 -0.000008888 35 1 0.000000858 -0.000000050 0.000002702 36 1 -0.000000114 0.000002487 -0.000000426 37 1 0.000002081 -0.000000840 -0.000000329 38 1 0.000001208 -0.000001120 -0.000002613 39 1 -0.000003150 -0.000001855 -0.000001159 40 1 -0.000002582 -0.000000916 -0.000000751 41 1 -0.000000454 -0.000002859 -0.000001683 42 1 -0.000001248 0.000000935 -0.000000381 43 1 0.000001344 0.000001630 0.000000797 44 1 0.000003355 -0.000000419 0.000002465 45 1 0.000003553 0.000001597 0.000000070 46 1 -0.000005049 0.000000403 -0.000001704 47 1 -0.000003008 0.000003178 0.000001209 48 1 -0.000003451 0.000002930 0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014736 RMS 0.000004230 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 0.000011027 RMS 0.000002200 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= -9.26D-09 DEPred=-6.80D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.30D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00072 0.00211 0.00231 0.00404 0.00447 Eigenvalues --- 0.00800 0.00915 0.01234 0.01527 0.01575 Eigenvalues --- 0.01739 0.01815 0.01941 0.02005 0.02025 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02139 0.02162 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02241 0.02264 Eigenvalues --- 0.02338 0.02439 0.02480 0.03094 0.04347 Eigenvalues --- 0.04479 0.04769 0.05094 0.05415 0.05519 Eigenvalues --- 0.05627 0.06014 0.06561 0.06627 0.06736 Eigenvalues --- 0.07348 0.08372 0.08390 0.09754 0.12902 Eigenvalues --- 0.15749 0.15919 0.15945 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16023 Eigenvalues --- 0.16044 0.16105 0.16682 0.17629 0.18204 Eigenvalues --- 0.18894 0.19088 0.21470 0.21961 0.22122 Eigenvalues --- 0.22500 0.22872 0.23014 0.23645 0.23720 Eigenvalues --- 0.24047 0.24478 0.24696 0.24815 0.24977 Eigenvalues --- 0.25013 0.25227 0.25622 0.25778 0.26723 Eigenvalues --- 0.26833 0.28282 0.28867 0.29142 0.30468 Eigenvalues --- 0.31411 0.32340 0.34005 0.34467 0.34508 Eigenvalues --- 0.34606 0.34821 0.34929 0.35188 0.35348 Eigenvalues --- 0.35387 0.35404 0.35450 0.35485 0.35612 Eigenvalues --- 0.35659 0.35840 0.35934 0.36101 0.37128 Eigenvalues --- 0.38171 0.38765 0.40650 0.41193 0.41872 Eigenvalues --- 0.42422 0.43384 0.44795 0.45153 0.45845 Eigenvalues --- 0.46054 0.46242 0.46536 0.46741 0.47359 Eigenvalues --- 0.47462 0.48423 0.49457 0.49845 0.50849 Eigenvalues --- 0.51799 0.52899 0.54228 0.56325 0.59333 Eigenvalues --- 0.62767 0.66386 1.26582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.96515136D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43381 -0.16677 -0.44565 0.02239 0.15621 Iteration 1 RMS(Cart)= 0.00039772 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31185 -0.00001 -0.00002 -0.00001 -0.00002 3.31183 R2 3.26275 0.00000 0.00000 -0.00001 -0.00001 3.26274 R3 2.57730 0.00000 0.00000 0.00000 0.00000 2.57730 R4 2.55719 0.00000 0.00000 -0.00001 -0.00001 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67233 R6 1.84931 -0.00001 0.00000 -0.00001 -0.00001 1.84930 R7 2.57361 0.00000 -0.00001 0.00000 0.00000 2.57360 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74894 0.00000 0.00000 0.00001 0.00001 2.74895 R10 2.50400 0.00000 0.00001 0.00000 0.00000 2.50400 R11 2.57694 0.00001 -0.00001 0.00001 0.00000 2.57694 R12 2.50566 0.00000 0.00000 0.00000 0.00001 2.50566 R13 2.46830 0.00001 0.00001 0.00000 0.00001 2.46831 R14 2.61995 0.00000 0.00001 0.00000 0.00000 2.61995 R15 2.20024 0.00001 0.00000 0.00000 0.00000 2.20025 R16 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R17 2.04187 0.00000 -0.00001 0.00000 0.00000 2.04187 R18 2.95335 0.00000 0.00000 0.00000 0.00001 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97897 0.00001 -0.00001 0.00002 0.00002 2.97899 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91593 0.00000 0.00000 0.00000 0.00000 2.91593 R24 2.85525 0.00000 0.00001 -0.00001 -0.00001 2.85525 R25 2.06438 0.00000 -0.00001 0.00000 -0.00001 2.06437 R26 2.06397 0.00000 0.00000 0.00000 -0.00001 2.06396 R27 2.06545 0.00000 -0.00001 0.00000 0.00000 2.06545 R28 2.06417 0.00000 0.00000 0.00000 -0.00001 2.06416 R29 2.59503 0.00000 0.00000 0.00001 0.00000 2.59503 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78483 0.00000 0.00000 0.00001 0.00001 2.78483 R32 2.70578 0.00000 -0.00001 0.00000 -0.00001 2.70578 R33 2.65862 0.00000 0.00001 0.00000 0.00001 2.65863 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.65765 0.00000 0.00001 0.00000 0.00001 2.65766 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 -0.00001 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62499 0.00000 0.00001 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00000 2.62431 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55932 0.00000 0.00001 -0.00001 0.00000 1.55932 A2 1.86043 0.00001 0.00000 0.00003 0.00003 1.86046 A3 1.90943 0.00000 0.00001 -0.00001 0.00000 1.90943 A4 2.11357 -0.00001 -0.00001 -0.00002 -0.00003 2.11354 A5 2.26005 0.00001 0.00000 0.00003 0.00003 2.26008 A6 1.78754 0.00000 0.00000 0.00002 0.00001 1.78755 A7 1.78653 0.00000 0.00000 0.00001 0.00001 1.78653 A8 1.96494 0.00000 0.00000 0.00000 0.00000 1.96494 A9 2.01073 0.00000 0.00000 -0.00002 -0.00001 2.01072 A10 2.12186 0.00000 -0.00001 0.00001 0.00000 2.12186 A11 2.15057 0.00000 0.00001 0.00000 0.00001 2.15058 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14596 0.00000 0.00001 -0.00002 -0.00001 2.14595 A14 2.20662 0.00000 0.00000 0.00002 0.00001 2.20663 A15 1.97780 0.00000 -0.00002 0.00000 -0.00001 1.97779 A16 1.89224 0.00000 0.00003 0.00001 0.00004 1.89228 A17 1.85850 0.00000 -0.00001 -0.00002 -0.00003 1.85847 A18 1.92542 0.00000 0.00003 0.00000 0.00003 1.92545 A19 1.91178 0.00000 -0.00002 0.00000 -0.00002 1.91176 A20 1.89544 0.00000 -0.00001 0.00000 -0.00001 1.89543 A21 1.91636 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0.00000 0.00009 D104 -3.14074 0.00000 0.00001 0.00000 0.00001 -3.14072 D105 -0.00835 0.00000 0.00002 -0.00003 -0.00001 -0.00836 D106 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D107 -3.13854 0.00000 0.00000 -0.00001 -0.00001 -3.13854 D108 0.00082 0.00000 -0.00001 0.00002 0.00000 0.00082 D109 3.14079 0.00000 -0.00001 0.00001 0.00000 3.14079 D110 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D111 -0.00158 0.00000 -0.00001 -0.00001 -0.00001 -0.00159 D112 3.13989 0.00000 0.00000 -0.00002 -0.00002 3.13987 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00085 0.00000 -0.00001 0.00002 0.00001 0.00086 D116 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D117 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13850 0.00000 -0.00001 0.00002 0.00001 3.13850 D122 -0.00090 0.00000 0.00001 -0.00001 0.00000 -0.00090 D123 -0.00362 0.00000 -0.00001 0.00001 0.00001 -0.00361 D124 3.14017 0.00000 0.00001 -0.00001 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002261 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-4.091306D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977097 7.982388 6.710028 2 9 0 -1.989486 10.824923 2.785514 3 9 0 2.388733 9.335462 -0.083111 4 8 0 1.104755 8.426899 4.471268 5 7 0 1.120869 11.247980 5.074938 6 7 0 2.166520 10.973792 5.903300 7 7 0 2.659429 12.733749 4.556467 8 7 0 -0.490593 7.369582 6.505590 9 7 0 3.756693 4.161126 12.007515 10 6 0 3.056901 11.889721 5.551050 11 6 0 1.437571 12.296466 4.284510 12 6 0 -0.094801 10.449852 5.110077 13 6 0 -0.041449 9.199799 4.173583 14 6 0 -1.346394 8.340021 4.380896 15 6 0 -1.372089 7.107368 3.453057 16 6 0 -1.471274 7.890855 5.818105 17 6 0 -2.190348 7.270999 8.072376 18 6 0 -0.870287 7.017269 7.791617 19 6 0 2.973560 4.646400 11.295578 20 6 0 0.117720 6.414248 8.703710 21 6 0 -0.128364 6.320501 10.085732 22 6 0 0.800679 5.740137 10.937702 23 6 0 2.010186 5.242935 10.420245 24 6 0 2.271149 5.337029 9.042652 25 6 0 1.332331 5.916816 8.199114 26 6 0 0.081087 9.646479 2.713333 27 6 0 1.194501 9.281709 1.947780 28 6 0 1.298946 9.705014 0.628894 29 6 0 0.331263 10.489842 0.015544 30 6 0 -0.784086 10.861324 0.765613 31 6 0 -0.885926 10.438102 2.083657 32 1 0 4.023077 11.955085 6.032852 33 1 0 0.759079 12.704093 3.548989 34 1 0 0.927950 7.982019 5.324786 35 1 0 -2.204320 8.973988 4.145464 36 1 0 -2.740932 7.066684 8.978509 37 1 0 -1.046205 6.717734 10.504877 38 1 0 0.600428 5.676269 12.001395 39 1 0 3.202874 4.954013 8.641237 40 1 0 1.532376 5.980788 7.136368 41 1 0 1.970938 8.669604 2.386571 42 1 0 0.448631 10.799539 -1.016368 43 1 0 -1.573057 11.472427 0.342426 44 1 0 -0.935101 11.089920 4.839721 45 1 0 -0.222545 10.126194 6.143170 46 1 0 -0.493338 6.482262 3.626091 47 1 0 -2.267681 6.510338 3.643030 48 1 0 -1.382237 7.413266 2.404506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945421 0.000000 3 F 8.761830 5.442087 0.000000 4 O 4.676660 4.262231 4.818345 0.000000 5 N 5.489165 3.885197 5.645411 2.884992 0.000000 6 N 6.004674 5.197610 6.210525 3.108815 1.361892 7 N 7.680083 5.328443 5.757371 4.579654 2.200793 8 N 2.569052 5.293867 7.454272 2.793120 4.436839 9 N 9.381330 12.746376 13.222266 9.056745 10.258250 10 C 7.281456 5.852180 6.222095 4.119216 2.094453 11 C 6.632020 4.019595 5.361750 3.888341 1.350703 12 C 4.117748 3.022269 5.863362 2.437079 1.454681 13 C 4.066162 2.891818 4.903430 1.414134 2.521601 14 C 2.865650 3.022177 5.905034 2.454352 3.876249 15 C 3.734913 3.827141 5.622514 2.985409 5.098039 16 C 1.752544 4.251342 7.197978 2.955881 4.306017 17 C 1.726569 6.373511 9.578202 5.016153 5.980399 18 C 2.557331 6.388420 8.832132 4.112489 5.407769 19 C 8.219879 11.628722 12.320872 8.022208 9.257952 20 C 4.001465 7.675899 9.534108 4.789423 6.126929 21 C 4.719378 8.777629 10.900969 6.122066 7.137834 22 C 6.096926 10.004911 11.700709 7.008989 8.050519 23 C 6.792887 10.268647 11.278854 6.807919 8.088495 24 C 6.323223 9.349962 9.963977 5.639621 7.211466 25 C 5.005510 8.026896 9.022104 4.499905 6.182758 26 C 5.300496 2.383530 3.638964 2.371837 3.036961 27 C 6.462930 3.636081 2.356607 2.665847 3.694693 28 C 7.631001 4.088886 1.353202 4.054026 4.709539 29 C 7.877099 3.629172 2.361251 4.970664 5.176458 30 C 6.959428 2.352512 3.621514 4.819338 4.727434 31 C 5.639755 1.363847 4.078491 3.702490 3.692004 32 H 8.077334 6.926282 6.851168 4.837691 3.136942 33 H 6.800417 3.415961 5.214940 4.389132 2.140018 34 H 4.143463 4.800150 5.762902 0.978607 3.281180 35 H 2.856124 2.306855 6.253611 3.369782 4.134228 36 H 2.457701 7.283009 10.657099 6.079039 6.901783 37 H 4.441686 8.794735 11.434893 6.629654 7.396187 38 H 6.790835 10.869626 12.752373 8.032629 8.904529 39 H 7.147914 9.783542 9.796640 5.818220 7.527765 40 H 4.952123 7.402641 8.006751 3.642675 5.671168 41 H 6.606633 4.526535 2.591765 2.270493 3.820727 42 H 8.908936 4.516565 2.603553 6.014488 6.144673 43 H 7.395814 2.561514 4.521446 5.787335 5.450164 44 H 4.162277 2.324160 6.193566 3.374677 2.075409 45 H 3.536211 3.858000 6.797838 2.728477 2.050435 46 H 4.234396 4.669448 5.495931 2.655152 5.236114 47 H 3.475152 4.407763 6.599063 3.966422 5.998157 48 H 4.626554 3.486162 4.909509 3.388817 5.301111 6 7 8 9 10 6 N 0.000000 7 N 2.270323 0.000000 8 N 4.518112 6.518896 0.000000 9 N 9.284531 11.411046 7.655379 0.000000 10 C 1.325059 1.363658 5.824733 10.094891 0.000000 11 C 2.213891 1.325939 5.738048 11.454558 2.095661 12 C 2.453016 3.620559 3.404728 10.097363 3.492979 13 C 3.318751 4.464319 2.998280 10.059057 4.328148 14 C 4.647046 5.948301 2.487664 10.083154 5.775693 15 C 5.785731 7.009052 3.188064 10.400169 6.847512 16 C 4.769203 6.489072 1.306176 8.919155 6.047033 17 C 6.115380 8.107009 2.313807 7.779713 7.431238 18 C 5.333105 7.456757 1.386419 6.880429 6.647084 19 C 8.352477 10.531833 6.508461 1.164321 9.245120 20 C 5.729688 7.974710 2.472740 5.406831 6.968418 21 C 6.664258 8.914836 3.748226 4.842502 7.856554 22 C 7.389308 9.648094 4.895517 3.517926 8.480798 23 C 7.298627 9.535077 5.108919 2.596156 8.305687 24 C 6.452874 8.659566 4.265581 3.518523 7.466355 25 C 5.616016 7.842234 2.881251 4.843956 6.757364 26 C 4.035677 4.424503 4.460078 11.400922 4.684041 27 C 4.410681 4.568134 5.222011 11.575123 4.822221 28 C 5.493801 5.142955 6.572081 12.893729 5.664890 29 C 6.186117 5.574536 7.247908 13.985478 6.326973 30 C 5.925753 5.452921 6.725008 13.852498 6.221831 31 C 4.918746 4.894316 5.396813 12.626849 5.447559 32 H 2.103930 2.155357 6.451631 9.824122 1.081620 33 H 3.243087 2.151098 6.225767 12.390103 3.154589 34 H 3.289292 5.115396 1.944644 8.201213 4.455756 35 H 5.117954 6.161232 3.328840 10.977667 6.177185 36 H 6.986093 8.990772 3.357246 7.735391 8.283962 37 H 7.043447 9.236219 4.089977 5.644643 8.253806 38 H 8.228193 10.463004 5.853334 3.501101 9.286990 39 H 6.693883 8.803691 4.902822 3.502459 7.594380 40 H 5.181958 7.316326 2.533582 5.655690 6.304990 41 H 4.208910 4.658298 4.971470 10.773944 4.643533 42 H 7.131852 6.299626 8.320252 14.987773 7.150003 43 H 6.719851 6.104344 7.482623 14.762645 6.981433 44 H 3.280966 3.962708 4.100441 11.018094 4.133007 45 H 2.546290 4.197945 2.793225 9.263203 3.770331 46 H 5.695118 7.063047 3.013114 9.679809 6.749094 47 H 6.685312 7.990096 3.477153 10.572441 7.805733 48 H 6.124752 7.019511 4.197122 11.366742 7.045944 11 12 13 14 15 11 C 0.000000 12 C 2.537658 0.000000 13 C 3.433533 1.562851 0.000000 14 C 4.838719 2.559215 1.576413 0.000000 15 C 5.959214 3.943270 2.582252 1.543041 0.000000 16 C 5.497517 2.990726 2.542083 1.510932 2.493420 17 C 7.263955 4.824069 4.851662 3.934729 4.694085 18 C 6.745067 4.424326 4.305878 3.689088 4.368412 19 C 10.489893 9.019718 8.974773 8.950847 9.297644 20 C 7.474746 5.407907 5.320403 4.953681 5.501755 21 C 8.474578 6.466050 6.576581 6.173104 6.793997 22 C 9.362481 7.546158 7.644066 7.372993 7.912658 23 C 9.366293 7.729220 7.673772 7.571810 7.966029 24 C 8.471631 6.870504 6.631511 6.620918 6.902961 25 C 7.485661 5.668092 5.373095 5.256070 5.590739 26 C 3.366166 2.533916 1.531949 2.554467 3.017614 27 C 3.822060 3.609291 2.547249 3.641836 3.685240 28 C 4.483120 4.751665 3.823182 4.789420 4.675263 29 C 4.765697 5.112475 4.369486 5.147092 5.114590 30 C 4.402047 4.418008 3.863473 4.443358 4.654061 31 C 3.700798 3.128136 2.571833 3.145041 3.633923 32 H 3.139758 4.480419 5.250605 6.680484 7.698280 33 H 1.080509 2.871883 3.648430 4.916321 5.989525 34 H 4.467252 2.679985 1.935973 2.488319 3.091693 35 H 4.931689 2.749314 2.174809 1.092420 2.157848 36 H 8.175826 5.780363 5.909713 4.970329 5.692627 37 H 8.716901 6.628555 6.874262 6.342324 7.070091 38 H 10.201869 8.411938 8.608248 8.304077 8.888924 39 H 8.718313 7.317650 6.965075 7.093053 7.244615 40 H 6.930359 5.169729 4.649415 4.630974 4.824094 41 H 4.128048 3.854095 2.743031 3.884668 3.841068 42 H 5.596257 6.160432 5.452974 6.196918 6.076422 43 H 5.028214 5.095233 4.710459 5.115915 5.363781 44 H 2.719114 1.090359 2.194290 2.818089 4.239635 45 H 3.304646 1.090116 2.184097 2.749375 4.203745 46 H 6.161728 4.254741 2.808729 2.179152 1.092201 47 H 6.900700 4.732168 3.531401 2.177374 1.092987 48 H 5.944019 4.265966 2.849393 2.183180 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446022 0.000000 18 C 2.240332 1.373232 0.000000 19 C 7.764389 6.628989 5.716111 0.000000 20 C 3.609984 2.541610 1.473671 4.242510 0.000000 21 C 4.741524 3.034605 2.509760 3.726698 1.406886 22 C 5.999802 4.415866 3.784315 2.458811 2.431373 23 C 6.349153 5.222071 4.284282 1.431835 2.810675 24 C 5.561066 4.958491 3.775833 2.458866 2.431571 25 C 4.174474 3.776128 2.495711 3.727691 1.406178 26 C 3.889942 6.286626 5.797140 10.345150 6.806856 27 C 4.901045 7.280853 6.598595 10.584539 7.417842 28 C 6.155745 8.573507 7.951990 11.923593 8.799266 29 C 6.608600 9.035044 8.600569 12.975620 9.598974 30 C 5.901151 8.261767 8.009302 12.791612 9.143474 31 C 4.558202 6.899044 6.654559 11.545516 7.811774 32 H 6.837541 8.044065 7.170794 9.067230 7.286026 33 H 5.769802 7.660200 7.279745 11.394735 8.157490 34 H 2.451111 4.216465 3.201508 7.138714 3.812021 35 H 2.123267 4.280304 4.347738 9.831714 5.720293 36 H 3.504204 1.079798 2.215958 6.624349 2.945009 37 H 4.850023 2.744491 2.735407 4.590658 2.165878 38 H 6.886902 5.076297 4.656556 2.681523 3.413554 39 H 6.200224 5.897362 4.644300 2.681928 3.413849 40 H 3.795799 4.049621 2.697486 4.599634 2.155389 41 H 4.922469 7.183368 6.325922 9.826588 6.958972 42 H 7.671799 10.100498 9.676037 13.993584 10.668655 43 H 6.543782 8.819590 8.708201 13.683490 9.917408 44 H 3.388027 5.158475 5.030345 9.923440 6.156358 45 H 2.581032 3.968151 3.578039 8.172548 4.522244 46 H 2.783059 4.824043 4.216625 8.614569 5.114707 47 H 2.696488 4.494852 4.406866 9.460781 5.595521 48 H 3.447997 5.726957 5.425852 10.280062 6.551938 21 22 23 24 25 21 C 0.000000 22 C 1.387730 0.000000 23 C 2.417942 1.406371 0.000000 24 C 2.795156 2.432281 1.405246 0.000000 25 C 2.419900 2.795306 2.418063 1.388917 0.000000 26 C 8.090628 9.133322 9.083454 7.964171 6.750540 27 C 8.760421 9.670394 9.421237 8.188826 7.100751 28 C 10.145143 11.056222 10.783625 9.529733 8.465210 29 C 10.908865 11.919462 11.773131 10.573709 9.427912 30 C 10.388149 11.498235 11.514607 10.409691 9.175200 31 C 9.031154 10.164134 10.240895 9.187801 7.922216 32 H 8.087573 8.547923 8.267642 7.478423 6.956543 33 H 9.179695 10.153398 10.219995 9.313448 8.247387 34 H 5.151994 6.045416 5.885365 4.756331 3.562351 35 H 6.829156 8.100759 8.429454 7.565696 6.187591 36 H 2.933981 4.259245 5.289403 5.302525 4.303617 37 H 1.084393 2.134013 3.394661 3.879340 3.408144 38 H 2.148474 1.084262 2.162229 3.414755 3.879548 39 H 3.879562 3.415009 2.161215 1.084411 2.149743 40 H 3.401795 3.878586 3.399497 2.143392 1.083300 41 H 8.318800 9.114446 8.734044 7.449805 6.463073 42 H 11.985462 12.985425 12.810559 11.590706 10.466471 43 H 11.115821 12.278177 12.377748 11.318788 10.051549 44 H 7.135741 8.295690 8.602569 7.812837 6.571740 45 H 5.480507 6.578147 6.864742 6.128752 4.935930 46 H 6.471965 7.462230 7.346026 6.188140 4.956342 47 H 6.791254 7.951118 8.114007 7.150773 5.836974 48 H 7.859234 8.965485 8.970560 7.856397 6.571585 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414848 1.389085 0.000000 29 C 2.837589 2.436863 1.388727 0.000000 30 C 2.453157 2.794192 2.386370 1.394491 0.000000 31 C 1.399383 2.384090 2.725329 2.400274 1.388066 32 H 5.646960 5.642304 6.456506 7.210022 7.214494 33 H 3.241450 3.803442 4.220531 4.191797 3.677545 34 H 3.210498 3.628279 5.015750 5.901971 5.657519 35 H 2.779628 4.059124 5.017324 5.077720 4.123408 36 H 7.339725 8.356142 9.643519 10.074281 9.256360 37 H 8.399792 9.209703 10.581050 11.231755 10.587318 38 H 10.114366 10.697069 12.085218 12.919116 12.451685 39 H 8.179538 8.219786 9.507607 10.643972 10.621564 40 H 5.925097 6.158870 7.501438 8.513541 8.352972 41 H 2.152347 1.081695 2.147807 3.409336 3.875732 42 H 3.921135 3.412668 2.151257 1.083757 2.167686 43 H 3.419280 3.877600 3.384407 2.167662 1.083979 44 H 2.763636 4.020964 4.963868 5.023589 4.083309 45 H 3.476507 4.508045 5.735814 6.163339 5.456543 46 H 3.342957 3.674565 4.752010 5.456805 5.238612 47 H 4.026963 4.747744 5.657897 5.979098 5.423252 48 H 2.687737 3.215470 3.948879 4.255413 3.864305 31 32 33 34 35 31 C 0.000000 32 H 6.480408 0.000000 33 H 3.160373 4.169444 0.000000 34 H 4.452798 5.085905 5.047767 0.000000 35 H 2.851814 7.157489 4.801167 3.490834 0.000000 36 H 7.895979 8.850151 8.573806 5.258158 5.223417 37 H 9.207811 8.551402 9.353070 5.685864 6.846462 38 H 11.101614 9.314589 10.993573 7.071129 8.969795 39 H 9.476042 7.516077 9.589935 5.034178 8.099996 40 H 7.158612 6.566092 7.659641 2.766240 5.645145 41 H 3.373576 5.319870 4.370002 3.192758 4.540830 42 H 3.394382 7.987706 4.956429 6.955458 6.084020 43 H 2.138659 7.995662 4.151856 6.577378 4.593886 44 H 2.832520 5.172581 2.672413 3.655857 2.563216 45 H 4.125167 4.624102 3.786677 2.567270 3.040697 46 H 4.264024 7.492816 6.347100 2.674863 3.066906 47 H 4.446147 8.656221 6.894398 3.899514 2.515160 48 H 3.082028 7.937911 5.821333 3.766760 2.478429 36 37 38 39 40 36 H 0.000000 37 H 2.307307 0.000000 38 H 4.715483 2.456749 0.000000 39 H 6.317117 4.963722 4.311038 0.000000 40 H 4.778474 4.305696 4.962837 2.471732 0.000000 41 H 8.259826 8.878054 10.162834 7.378626 5.475641 42 H 11.135757 12.314006 13.990464 11.620041 9.532154 43 H 9.765062 11.232101 13.200419 11.583156 9.271433 44 H 6.047894 7.156979 9.107966 8.320079 6.120969 45 H 4.872578 5.596472 7.402562 6.687697 4.609835 46 H 5.834518 6.904984 8.484790 6.414765 4.083753 47 H 5.385242 6.972802 8.876035 7.571737 5.188861 48 H 6.721882 8.137119 9.952307 8.122068 5.739119 41 42 43 44 45 41 H 0.000000 42 H 4.293487 0.000000 43 H 4.959259 2.527116 0.000000 44 H 4.507875 6.024351 4.558395 0.000000 45 H 4.587489 7.222385 6.106133 1.770729 0.000000 46 H 3.520445 6.409260 6.070420 4.785244 4.437032 47 H 4.920062 6.890978 5.999901 4.917358 4.848474 48 H 3.580850 5.149883 4.556904 4.432604 4.762612 46 47 48 46 H 0.000000 47 H 1.774646 0.000000 48 H 1.774594 1.770094 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): 0.2268622 0.0712100 0.0648097 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 3103.0103861836 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000860 0.000084 0.000024 Rot= 1.000000 0.000000 -0.000011 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3551 3375. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3666 731. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 6 cycles NFock= 6 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 0.000002573 0.000003010 0.000001657 2 9 0.000000693 0.000001574 -0.000000173 3 9 -0.000002992 -0.000000119 0.000000066 4 8 -0.000005447 -0.000002711 0.000005691 5 7 0.000001803 0.000004503 -0.000007644 6 7 0.000002584 -0.000000255 0.000002550 7 7 0.000002353 0.000002122 -0.000008846 8 7 0.000002928 -0.000002567 0.000006706 9 7 0.000002255 -0.000005251 -0.000000342 10 6 -0.000003346 -0.000011733 0.000005707 11 6 0.000009224 0.000004332 0.000003928 12 6 -0.000000807 -0.000006544 0.000005033 13 6 0.000005511 0.000005247 -0.000006057 14 6 -0.000010901 -0.000007570 0.000001483 15 6 0.000004092 0.000005295 0.000002356 16 6 -0.000001626 0.000003959 -0.000002563 17 6 -0.000001963 0.000001916 -0.000000506 18 6 0.000003679 0.000002119 -0.000006053 19 6 -0.000001946 -0.000000838 -0.000003538 20 6 -0.000000190 -0.000001023 0.000001592 21 6 -0.000000667 0.000001596 -0.000004642 22 6 0.000005935 -0.000004243 0.000001758 23 6 -0.000002673 -0.000001527 -0.000000187 24 6 0.000002244 -0.000003765 -0.000000563 25 6 -0.000003618 -0.000000065 0.000000172 26 6 -0.000005579 0.000001423 0.000002800 27 6 -0.000001792 0.000002150 -0.000002273 28 6 0.000003740 -0.000002774 0.000000437 29 6 -0.000004804 0.000001583 0.000001598 30 6 0.000000691 0.000002040 -0.000002110 31 6 0.000000921 0.000000390 0.000007479 32 1 0.000002977 -0.000001971 -0.000002369 33 1 -0.000000574 -0.000001610 0.000001120 34 1 0.000002925 0.000000696 -0.000005661 35 1 -0.000000119 0.000002829 0.000001099 36 1 0.000000102 0.000002329 0.000001068 37 1 0.000000933 0.000000177 0.000000013 38 1 0.000001485 -0.000001365 -0.000001412 39 1 -0.000002234 -0.000002294 -0.000001074 40 1 -0.000002455 -0.000000280 -0.000001864 41 1 -0.000000460 -0.000002119 -0.000001456 42 1 -0.000001346 0.000001079 -0.000000461 43 1 0.000000179 0.000002161 0.000000954 44 1 0.000003167 0.000001403 0.000000268 45 1 0.000003121 0.000001876 0.000001858 46 1 -0.000003525 0.000000035 -0.000000946 47 1 -0.000003953 0.000001682 0.000001362 48 1 -0.000003096 0.000003101 0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011733 RMS 0.000003414 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 0.000007643 RMS 0.000001676 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= -5.05D-09 DEPred=-4.09D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.83D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00066 0.00205 0.00232 0.00381 0.00433 Eigenvalues --- 0.00797 0.00917 0.01254 0.01534 0.01574 Eigenvalues --- 0.01739 0.01814 0.01943 0.02001 0.02024 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02136 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02238 0.02286 Eigenvalues --- 0.02401 0.02437 0.02631 0.03170 0.04373 Eigenvalues --- 0.04547 0.04790 0.05114 0.05471 0.05514 Eigenvalues --- 0.05603 0.06017 0.06585 0.06631 0.06780 Eigenvalues --- 0.07357 0.08386 0.08432 0.09776 0.12837 Eigenvalues --- 0.15737 0.15868 0.15951 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16141 0.16426 0.17233 0.18171 Eigenvalues --- 0.18971 0.19146 0.21381 0.22016 0.22090 Eigenvalues --- 0.22339 0.22870 0.22995 0.23540 0.23683 Eigenvalues --- 0.24008 0.24391 0.24640 0.24843 0.24983 Eigenvalues --- 0.25006 0.25265 0.25587 0.25781 0.26296 Eigenvalues --- 0.26843 0.28278 0.28833 0.29318 0.30406 Eigenvalues --- 0.31388 0.32139 0.33999 0.34458 0.34483 Eigenvalues --- 0.34627 0.34882 0.34958 0.35178 0.35361 Eigenvalues --- 0.35389 0.35410 0.35461 0.35487 0.35541 Eigenvalues --- 0.35701 0.35876 0.35948 0.36425 0.36870 Eigenvalues --- 0.37644 0.38330 0.40709 0.41230 0.41876 Eigenvalues --- 0.42422 0.43271 0.44794 0.45185 0.45812 Eigenvalues --- 0.46056 0.46227 0.46608 0.46986 0.47304 Eigenvalues --- 0.47431 0.48520 0.49703 0.50421 0.50797 Eigenvalues --- 0.51825 0.52949 0.54020 0.54719 0.59725 Eigenvalues --- 0.63189 0.63477 1.25818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.22481569D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19881 0.09611 -0.54658 0.05357 0.19809 Iteration 1 RMS(Cart)= 0.00014954 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 3.31183 0.00000 -0.00001 0.00000 -0.00002 3.31181 R2 3.26274 0.00000 0.00000 0.00000 -0.00001 3.26273 R3 2.57730 0.00000 0.00000 0.00000 0.00000 2.57730 R4 2.55718 0.00000 0.00000 0.00000 -0.00001 2.55717 R5 2.67233 0.00000 0.00000 -0.00001 0.00000 2.67232 R6 1.84930 -0.00001 -0.00001 -0.00001 -0.00001 1.84929 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74895 0.00000 0.00000 0.00000 0.00001 2.74895 R10 2.50400 -0.00001 0.00000 -0.00001 -0.00001 2.50399 R11 2.57694 0.00001 0.00000 0.00001 0.00001 2.57695 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46831 0.00001 0.00001 0.00000 0.00001 2.46833 R14 2.61995 0.00000 0.00000 0.00000 -0.00001 2.61995 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04397 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00001 2.95337 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97899 0.00000 0.00001 0.00001 0.00002 2.97901 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89496 R23 2.91593 0.00000 0.00000 -0.00001 -0.00001 2.91591 R24 2.85525 0.00000 0.00000 0.00000 -0.00001 2.85524 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78483 0.00000 0.00000 0.00000 0.00001 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70577 R33 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62243 0.00001 0.00000 0.00000 0.00001 2.62244 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.65766 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64445 0.00000 0.00000 -0.00001 -0.00001 2.64444 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00001 2.62432 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00001 2.62307 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55932 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86046 0.00001 0.00003 0.00000 0.00002 1.86048 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11354 -0.00001 -0.00002 -0.00001 -0.00004 2.11350 A5 2.26008 0.00001 0.00002 0.00001 0.00003 2.26011 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78653 0.00000 -0.00001 0.00000 -0.00001 1.78652 A8 1.96494 0.00000 -0.00001 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00001 2.01072 A10 2.12186 0.00000 0.00000 0.00001 0.00000 2.12186 A11 2.15058 0.00000 0.00000 -0.00001 -0.00001 2.15057 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14595 0.00000 -0.00001 -0.00001 -0.00002 2.14593 A14 2.20663 0.00000 0.00001 0.00001 0.00002 2.20665 A15 1.97779 0.00000 -0.00002 0.00001 -0.00001 1.97778 A16 1.89228 0.00000 0.00002 -0.00001 0.00001 1.89228 A17 1.85847 0.00000 -0.00002 0.00000 -0.00002 1.85845 A18 1.92545 0.00000 0.00001 -0.00001 0.00000 1.92545 A19 1.91176 0.00000 0.00000 0.00001 0.00001 1.91178 A20 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A21 1.91632 0.00000 -0.00002 0.00002 0.00000 1.91632 A22 1.92323 0.00000 0.00001 -0.00001 0.00000 1.92322 A23 1.87045 0.00000 0.00000 0.00001 0.00000 1.87045 A24 1.90623 0.00000 0.00001 -0.00001 0.00000 1.90623 A25 1.91845 0.00000 0.00000 0.00000 0.00000 1.91844 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95024 0.00000 0.00000 -0.00001 -0.00001 1.95023 A28 1.93440 0.00000 -0.00001 -0.00001 -0.00002 1.93438 A29 1.88099 0.00000 0.00000 -0.00001 0.00000 1.88099 A30 1.91040 0.00000 0.00001 0.00002 0.00003 1.91043 A31 1.89751 0.00000 0.00000 0.00001 0.00000 1.89751 A32 1.88873 0.00000 -0.00001 0.00001 0.00000 1.88873 A33 1.92682 0.00000 0.00001 0.00001 0.00002 1.92684 A34 1.92356 0.00000 -0.00001 0.00000 -0.00001 1.92355 A35 1.93228 0.00000 -0.00001 -0.00001 -0.00002 1.93226 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89635 0.00000 0.00000 0.00000 0.00001 1.89636 A38 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A39 1.98022 0.00000 0.00000 0.00000 0.00000 1.98023 A40 2.14074 0.00000 0.00001 -0.00001 0.00000 2.14074 A41 2.16185 0.00000 -0.00001 0.00001 0.00000 2.16185 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10338 0.00000 -0.00001 -0.00001 -0.00001 2.10337 A44 2.24818 0.00000 0.00001 0.00000 0.00001 2.24819 A45 1.98882 0.00000 0.00000 0.00000 0.00000 1.98882 A46 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11529 0.00000 0.00000 0.00001 0.00001 2.11530 A49 2.09643 0.00000 0.00000 0.00000 0.00000 2.09642 A50 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07435 0.00000 0.00000 -0.00001 -0.00001 2.07435 A54 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A55 2.09818 0.00000 0.00000 0.00000 0.00000 2.09818 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A59 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A60 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A63 2.11015 0.00000 0.00000 0.00000 0.00001 2.11016 A64 2.08363 0.00000 0.00000 -0.00001 -0.00001 2.08362 A65 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A66 2.10485 0.00000 -0.00001 0.00000 0.00000 2.10485 A67 2.13954 0.00000 0.00001 -0.00001 0.00000 2.13955 A68 2.03873 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09409 0.00000 0.00000 0.00000 0.00001 2.09410 A70 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A71 2.09858 0.00000 0.00000 0.00000 -0.00001 2.09858 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07501 0.00000 0.00000 0.00000 0.00001 2.07502 A74 2.14025 0.00000 0.00000 0.00000 -0.00001 2.14024 A75 2.06044 0.00000 0.00000 0.00000 0.00000 2.06045 A76 2.10200 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.12074 0.00000 0.00000 0.00000 0.00000 2.12074 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A80 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A81 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A82 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14139 0.00000 0.00001 0.00000 0.00001 3.14140 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D2 3.11440 0.00000 0.00001 0.00002 0.00003 3.11443 D3 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D4 -3.11491 0.00000 0.00000 -0.00002 -0.00002 -3.11493 D5 1.27608 0.00000 0.00009 0.00001 0.00010 1.27617 D6 -0.82429 0.00000 0.00008 0.00002 0.00010 -0.82419 D7 -2.92400 0.00000 0.00007 0.00002 0.00009 -2.92391 D8 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D9 3.12544 0.00000 -0.00002 -0.00002 -0.00004 3.12539 D10 -0.00070 0.00000 0.00000 0.00007 0.00007 -0.00063 D11 -3.13153 0.00000 0.00000 0.00002 0.00003 -3.13150 D12 -3.12427 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-0.00009 -0.00013 -0.00022 0.29945 D68 -2.87309 0.00000 -0.00007 -0.00010 -0.00017 -2.87326 D69 -0.01155 0.00000 0.00000 0.00001 0.00001 -0.01154 D70 -3.13994 0.00000 0.00000 0.00001 0.00000 -3.13993 D71 3.10711 0.00000 0.00000 0.00003 0.00003 3.10714 D72 -0.02128 0.00000 0.00000 0.00003 0.00003 -0.02125 D73 2.88897 0.00000 0.00002 0.00020 0.00022 2.88919 D74 -0.25452 0.00000 0.00002 0.00019 0.00022 -0.25430 D75 -0.26650 0.00000 0.00002 0.00020 0.00022 -0.26628 D76 2.87319 0.00000 0.00003 0.00019 0.00022 2.87341 D77 3.13090 0.00000 0.00001 0.00001 0.00002 3.13092 D78 -0.02777 0.00000 0.00001 0.00002 0.00003 -0.02774 D79 -0.00882 0.00000 0.00000 0.00001 0.00002 -0.00880 D80 3.11569 0.00000 0.00001 0.00003 0.00003 3.11573 D81 -3.13388 0.00000 -0.00001 -0.00001 -0.00002 -3.13389 D82 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D83 0.00586 0.00000 0.00000 -0.00001 -0.00002 0.00585 D84 3.13874 0.00000 0.00000 -0.00001 -0.00001 3.13873 D85 0.00583 0.00000 0.00000 -0.00001 -0.00001 0.00583 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11891 0.00000 0.00000 -0.00002 -0.00002 -3.11893 D88 0.01396 0.00000 0.00000 -0.00001 -0.00002 0.01394 D89 3.13872 0.00000 -0.00001 0.00000 -0.00001 3.13871 D90 0.00021 0.00000 0.00000 0.00000 -0.00001 0.00021 D91 0.00583 0.00000 -0.00001 -0.00001 -0.00002 0.00581 D92 -3.13268 0.00000 0.00000 -0.00001 -0.00001 -3.13269 D93 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D94 0.00352 0.00000 0.00001 0.00000 0.00001 0.00352 D95 -0.00312 0.00000 0.00000 0.00001 0.00001 -0.00311 D96 -3.14117 0.00000 0.00000 0.00000 0.00001 -3.14116 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13283 0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13805 0.00000 0.00000 0.00001 0.00001 3.13806 D100 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D101 -3.13034 0.00000 0.00001 0.00001 0.00002 -3.13032 D102 0.01204 0.00000 0.00002 0.00001 0.00003 0.01206 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14071 D105 -0.00836 0.00000 -0.00001 -0.00001 -0.00002 -0.00838 D106 3.13101 0.00000 0.00000 -0.00001 -0.00001 3.13100 D107 -3.13854 0.00000 -0.00001 0.00000 -0.00001 -3.13855 D108 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D109 3.14079 0.00000 0.00000 0.00000 -0.00001 3.14078 D110 -0.00093 0.00000 0.00000 0.00000 -0.00001 -0.00094 D111 -0.00159 0.00000 -0.00001 -0.00001 -0.00002 -0.00161 D112 3.13987 0.00000 -0.00001 -0.00001 -0.00002 3.13985 D113 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D116 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13850 0.00000 0.00001 0.00000 0.00001 3.13851 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00361 0.00000 0.00001 0.00000 0.00001 -0.00361 D124 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14016 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000915 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-1.788370D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976974 7.982739 6.710164 2 9 0 -1.989556 10.824821 2.785426 3 9 0 2.388805 9.335489 -0.083056 4 8 0 1.104769 8.426998 4.471311 5 7 0 1.120784 11.248081 5.074895 6 7 0 2.166325 10.974019 5.903435 7 7 0 2.659432 12.733733 4.556346 8 7 0 -0.490576 7.369546 6.505600 9 7 0 3.756652 4.160836 12.007419 10 6 0 3.056768 11.889856 5.551121 11 6 0 1.437582 12.296453 4.284352 12 6 0 -0.094873 10.449927 5.110034 13 6 0 -0.041461 9.199840 4.173583 14 6 0 -1.346378 8.340006 4.380916 15 6 0 -1.372003 7.107332 3.453117 16 6 0 -1.471233 7.890917 5.818146 17 6 0 -2.190244 7.271317 8.072500 18 6 0 -0.870238 7.017364 7.791669 19 6 0 2.973525 4.646167 11.295510 20 6 0 0.117736 6.414243 8.703736 21 6 0 -0.128373 6.320374 10.085744 22 6 0 0.800653 5.739932 10.937684 23 6 0 2.010166 5.242767 10.420208 24 6 0 2.271150 5.336965 9.042626 25 6 0 1.332347 5.916832 8.199121 26 6 0 0.081073 9.646474 2.713323 27 6 0 1.194521 9.281733 1.947803 28 6 0 1.298984 9.705006 0.628909 29 6 0 0.331272 10.489771 0.015518 30 6 0 -0.784109 10.861224 0.765552 31 6 0 -0.885959 10.438037 2.083608 32 1 0 4.022896 11.955276 6.033009 33 1 0 0.759162 12.703968 3.548705 34 1 0 0.927958 7.982066 5.324792 35 1 0 -2.204327 8.973929 4.145454 36 1 0 -2.740802 7.067168 8.978684 37 1 0 -1.046225 6.717555 10.504909 38 1 0 0.600381 5.675973 12.001367 39 1 0 3.202876 4.953974 8.641193 40 1 0 1.532403 5.980889 7.136383 41 1 0 1.970973 8.669664 2.386621 42 1 0 0.448647 10.799445 -1.016400 43 1 0 -1.573095 11.472278 0.342325 44 1 0 -0.935183 11.089963 4.839637 45 1 0 -0.222618 10.126315 6.143140 46 1 0 -0.493230 6.482260 3.626158 47 1 0 -2.267574 6.510272 3.643100 48 1 0 -1.382170 7.413216 2.404564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945299 0.000000 3 F 8.761812 5.442090 0.000000 4 O 4.676586 4.262230 4.818336 0.000000 5 N 5.488914 3.885232 5.645382 2.884974 0.000000 6 N 6.004339 5.197652 6.210665 3.108890 1.361890 7 N 7.679840 5.328526 5.757200 4.579538 2.200794 8 N 2.569052 5.293917 7.454271 2.793146 4.436939 9 N 9.381342 12.746480 13.222240 9.056795 10.258495 10 C 7.281139 5.852243 6.222131 4.119184 2.094445 11 C 6.631817 4.019671 5.361565 3.888238 1.350705 12 C 4.117516 3.022278 5.863345 2.437078 1.454684 13 C 4.066056 2.891818 4.903424 1.414133 2.521600 14 C 2.865637 3.022180 5.905051 2.454356 3.876260 15 C 3.735053 3.827128 5.622534 2.985404 5.098034 16 C 1.752536 4.251334 7.197977 2.955865 4.305987 17 C 1.726565 6.373446 9.578183 5.016101 5.980234 18 C 2.557330 6.388432 8.832121 4.112481 5.407771 19 C 8.219888 11.628820 12.320853 8.022258 9.258184 20 C 4.001467 7.675954 9.534105 4.789451 6.127037 21 C 4.719378 8.777738 10.900991 6.122121 7.138018 22 C 6.096932 10.005032 11.700726 7.009051 8.050744 23 C 6.792896 10.268738 11.278843 6.807969 8.088706 24 C 6.323235 9.350012 9.963941 5.639651 7.211624 25 C 5.005519 8.026923 9.022072 4.499922 6.182860 26 C 5.300415 2.383527 3.638966 2.371834 3.036967 27 C 6.462882 3.636080 2.356606 2.665843 3.694681 28 C 7.630969 4.088893 1.353199 4.054020 4.709525 29 C 7.877054 3.629172 2.361255 4.970656 5.176452 30 C 6.959364 2.352514 3.621516 4.819333 4.727442 31 C 5.639667 1.363846 4.078495 3.702485 3.692016 32 H 8.076990 6.926348 6.851262 4.837676 3.136935 33 H 6.800259 3.416026 5.214602 4.388977 2.140008 34 H 4.143398 4.800159 5.762869 0.978600 3.281232 35 H 2.856077 2.306860 6.253630 3.369783 4.134246 36 H 2.457689 7.282910 10.657077 6.078978 6.901554 37 H 4.441686 8.794881 11.434948 6.629727 7.396394 38 H 6.790837 10.869773 12.752404 8.032701 8.904786 39 H 7.147925 9.783567 9.796577 5.818236 7.527906 40 H 4.952125 7.402614 8.006690 3.642654 5.671197 41 H 6.606593 4.526537 2.591759 2.270491 3.820716 42 H 8.908900 4.516565 2.603557 6.014480 6.144666 43 H 7.395751 2.561520 4.521445 5.787332 5.450180 44 H 4.162045 2.324174 6.193543 3.374677 2.075415 45 H 3.535946 3.858007 6.797827 2.728488 2.050423 46 H 4.234562 4.669438 5.495936 2.655163 5.236117 47 H 3.475383 4.407747 6.599088 3.966418 5.998153 48 H 4.626656 3.486118 4.909546 3.388814 5.301097 6 7 8 9 10 6 N 0.000000 7 N 2.270330 0.000000 8 N 4.518180 6.518945 0.000000 9 N 9.284784 11.411264 7.655375 0.000000 10 C 1.325056 1.363664 5.824765 10.095117 0.000000 11 C 2.213895 1.325938 5.738131 11.454785 2.095659 12 C 2.452993 3.620571 3.404840 10.097566 3.492963 13 C 3.318798 4.464273 2.998330 10.059136 4.328143 14 C 4.647060 5.948288 2.487664 10.083150 5.775683 15 C 5.785766 7.008992 3.187996 10.400049 6.847494 16 C 4.769132 6.489022 1.306182 8.919158 6.046951 17 C 6.115107 8.106830 2.313806 7.779733 7.430975 18 C 5.333034 7.456725 1.386416 6.880437 6.647000 19 C 8.352709 10.532033 6.508458 1.164323 9.245322 20 C 5.729743 7.974774 2.472741 5.406836 6.968446 21 C 6.664365 8.915003 3.748251 4.842505 7.856658 22 C 7.389478 9.648305 4.895537 3.517926 8.480960 23 C 7.298826 9.535250 5.108919 2.596156 8.305852 24 C 6.453052 8.659656 4.265561 3.518521 7.466471 25 C 5.616122 7.842264 2.881222 4.843956 6.757407 26 C 4.035774 4.424459 4.460106 11.400979 4.684082 27 C 4.410812 4.568016 5.222023 11.575145 4.822258 28 C 5.493934 5.142837 6.572092 12.893737 5.664940 29 C 6.186233 5.574478 7.247924 13.985504 6.327042 30 C 5.925844 5.452924 6.725038 13.852555 6.221904 31 C 4.918820 4.894328 5.396848 12.626920 5.447616 32 H 2.103927 2.155357 6.451643 9.824345 1.081619 33 H 3.243083 2.151105 6.225844 12.390314 3.154590 34 H 3.289402 5.115355 1.944665 8.201268 4.455770 35 H 5.117954 6.161258 3.328855 10.977687 6.177188 36 H 6.985738 8.990526 3.357246 7.735432 8.283618 37 H 7.043545 9.236433 4.090026 5.644641 8.253925 38 H 8.228380 10.463269 5.853360 3.501103 9.287188 39 H 6.694079 8.803747 4.902788 3.502458 7.594495 40 H 5.182023 7.316262 2.533515 5.655693 6.304969 41 H 4.209061 4.658148 4.971470 10.773947 4.643560 42 H 7.131972 6.299567 8.320266 14.987791 7.150079 43 H 6.719931 6.104386 7.482661 14.762717 6.981515 44 H 3.280924 3.962763 4.100562 11.018312 4.133002 45 H 2.546195 4.197946 2.793377 9.263439 3.770270 46 H 5.695184 7.062962 3.013050 9.679672 6.749079 47 H 6.685328 7.990048 3.477064 10.572273 7.805708 48 H 6.124805 7.019445 4.197063 11.366631 7.045942 11 12 13 14 15 11 C 0.000000 12 C 2.537681 0.000000 13 C 3.433489 1.562854 0.000000 14 C 4.838722 2.559228 1.576423 0.000000 15 C 5.959169 3.943270 2.582248 1.543034 0.000000 16 C 5.497498 2.990706 2.542069 1.510927 2.493434 17 C 7.263827 4.823935 4.851600 3.934717 4.694156 18 C 6.745078 4.424347 4.305882 3.689082 4.368397 19 C 10.490106 9.019912 8.974850 8.950844 9.297531 20 C 7.474847 5.408017 5.320450 4.953682 5.501699 21 C 8.474780 6.466222 6.576666 6.173129 6.793943 22 C 9.362717 7.546359 7.644160 7.373014 7.912583 23 C 9.366486 7.729402 7.673847 7.571811 7.965929 24 C 8.471745 6.870642 6.631557 6.620899 6.902852 25 C 7.485723 5.668189 5.373123 5.256047 5.590649 26 C 3.366102 2.533914 1.531945 2.554475 3.017609 27 C 3.821921 3.609283 2.547245 3.641848 3.685246 28 C 4.482976 4.751655 3.823179 4.789439 4.675279 29 C 4.765602 5.112463 4.369480 5.147106 5.114599 30 C 4.402016 4.418001 3.863470 4.443371 4.654066 31 C 3.700788 3.128132 2.571828 3.145050 3.633922 32 H 3.139753 4.480399 5.250609 6.680471 7.698269 33 H 1.080509 2.871902 3.648339 4.916303 5.989435 34 H 4.467233 2.680046 1.935983 2.488298 3.091626 35 H 4.931730 2.749324 2.174814 1.092418 2.157841 36 H 8.175639 5.780178 5.909631 4.970313 5.692725 37 H 8.717152 6.628752 6.874372 6.342376 7.070066 38 H 10.202156 8.412163 8.608357 8.304108 8.888850 39 H 8.718390 7.317768 6.965102 7.093016 7.244488 40 H 6.930326 5.169760 4.649396 4.630919 4.823992 41 H 4.127891 3.854093 2.743030 3.884676 3.841066 42 H 5.596160 6.160420 5.452969 6.196933 6.076434 43 H 5.028222 5.095232 4.710458 5.115931 5.363788 44 H 2.719186 1.090358 2.194295 2.818114 4.239646 45 H 3.304672 1.090116 2.184108 2.749395 4.203757 46 H 6.161663 4.254757 2.808738 2.179160 1.092199 47 H 6.900672 4.732167 3.531397 2.177361 1.092987 48 H 5.943955 4.265948 2.849378 2.183160 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446015 0.000000 18 C 2.240330 1.373235 0.000000 19 C 7.764393 6.629006 5.716117 0.000000 20 C 3.609989 2.541615 1.473674 4.242513 0.000000 21 C 4.741548 3.034594 2.509770 3.726697 1.406886 22 C 5.999823 4.415868 3.784326 2.458808 2.431377 23 C 6.349158 5.222087 4.284290 1.431833 2.810680 24 C 5.561058 4.958517 3.775838 2.458865 2.431576 25 C 4.174460 3.776150 2.495710 3.727691 1.406177 26 C 3.889931 6.286575 5.797138 10.345206 6.806887 27 C 4.901038 7.280819 6.598588 10.584562 7.417857 28 C 6.155746 8.573483 7.951986 11.923604 8.799279 29 C 6.608597 9.035012 8.600567 12.975647 9.598992 30 C 5.901150 8.261727 8.009307 12.791668 9.143508 31 C 4.558194 6.898992 6.654562 11.545584 7.811812 32 H 6.837444 8.043762 7.170678 9.067424 7.286022 33 H 5.769790 7.660118 7.279776 11.394935 8.157598 34 H 2.451087 4.216425 3.201505 7.138770 3.812058 35 H 2.123262 4.280277 4.347737 9.831733 5.720306 36 H 3.504193 1.079797 2.215964 6.624384 2.945021 37 H 4.850068 2.744458 2.735422 4.590652 2.165878 38 H 6.886928 5.076288 4.656566 2.681520 3.413555 39 H 6.200204 5.897392 4.644300 2.681929 3.413852 40 H 3.795759 4.049644 2.697473 4.599636 2.155382 41 H 4.922459 7.183336 6.325908 9.826594 6.958977 42 H 7.671799 10.100472 9.676036 13.993605 10.668671 43 H 6.543787 8.819555 8.708214 13.683560 9.917451 44 H 3.388026 5.158356 5.030384 9.923648 6.156481 45 H 2.581020 3.967997 3.578077 8.172776 4.522386 46 H 2.783095 4.824150 4.216628 8.614441 5.114656 47 H 2.696509 4.494969 4.406848 9.460622 5.595440 48 H 3.447996 5.727007 5.425834 10.279959 6.551888 21 22 23 24 25 21 C 0.000000 22 C 1.387733 0.000000 23 C 2.417944 1.406370 0.000000 24 C 2.795156 2.432280 1.405246 0.000000 25 C 2.419896 2.795303 2.418063 1.388919 0.000000 26 C 8.090699 9.133399 9.083508 7.964193 6.750548 27 C 8.760468 9.670442 9.421262 8.188824 7.100742 28 C 10.145187 11.056265 10.783641 9.529718 8.465193 29 C 10.908923 11.919522 11.773160 10.573704 9.427899 30 C 10.388229 11.498321 11.514661 10.409707 9.175203 31 C 9.031238 10.164227 10.240960 9.187828 7.922226 32 H 8.087634 8.548052 8.267792 7.478533 6.956573 33 H 9.179917 10.153646 10.220180 9.313538 8.247431 34 H 5.152059 6.045488 5.885422 4.756365 3.562371 35 H 6.829201 8.100804 8.429475 7.565691 6.187578 36 H 2.933952 4.259242 5.289436 5.302580 4.303666 37 H 1.084391 2.134010 3.394657 3.879339 3.408140 38 H 2.148475 1.084260 2.162227 3.414753 3.879543 39 H 3.879561 3.415007 2.161215 1.084409 2.149744 40 H 3.401787 3.878583 3.399498 2.143396 1.083299 41 H 8.318829 9.114475 8.734053 7.449791 6.463056 42 H 11.985518 12.985481 12.810582 11.590695 10.466455 43 H 11.115915 12.278278 12.377815 11.318813 10.051558 44 H 7.135935 8.295911 8.602764 7.812980 6.571842 45 H 5.480712 6.578381 6.864960 6.128929 4.936063 46 H 6.471908 7.462145 7.345914 6.188023 4.956253 47 H 6.791163 7.950999 8.113865 7.150632 5.836859 48 H 7.859189 8.965419 8.970471 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414853 1.389084 0.000000 29 C 2.837587 2.436858 1.388730 0.000000 30 C 2.453155 2.794188 2.386375 1.394489 0.000000 31 C 1.399379 2.384089 2.725337 2.400276 1.388069 32 H 5.647022 5.642380 6.456602 7.210131 7.214593 33 H 3.241286 3.803172 4.220235 4.191559 3.677408 34 H 3.210489 3.628257 5.015726 5.901950 5.657508 35 H 2.779635 4.059136 5.017345 5.077737 4.123426 36 H 7.339656 8.356098 9.643486 10.074234 9.256298 37 H 8.399892 9.209779 10.581128 11.231849 10.587435 38 H 10.114461 10.697133 12.085279 12.919196 12.451794 39 H 8.179539 8.219761 9.507566 10.643939 10.621552 40 H 5.925060 6.158823 7.501384 8.513487 8.352927 41 H 2.152351 1.081697 2.147802 3.409331 3.875729 42 H 3.921134 3.412664 2.151258 1.083758 2.167684 43 H 3.419278 3.877595 3.384408 2.167656 1.083978 44 H 2.763629 4.020950 4.963853 5.023570 4.083297 45 H 3.476510 4.508044 5.735810 6.163330 5.456539 46 H 3.342953 3.674565 4.752013 5.456800 5.238607 47 H 4.026958 4.747750 5.657916 5.979111 5.423259 48 H 2.687722 3.215482 3.948904 4.255421 3.864298 31 32 33 34 35 31 C 0.000000 32 H 6.480481 0.000000 33 H 3.160281 4.169444 0.000000 34 H 4.452793 5.085923 5.047706 0.000000 35 H 2.851826 7.157485 4.801204 3.490822 0.000000 36 H 7.895902 8.849758 8.573677 5.258114 5.223376 37 H 9.207930 8.551468 9.353360 5.685947 6.846539 38 H 11.101729 9.314749 10.993881 7.071210 8.969853 39 H 9.476045 7.516202 9.589973 5.034193 8.099972 40 H 7.158573 6.566071 7.659577 2.766211 5.645095 41 H 3.373577 5.319942 4.369729 3.192730 4.540837 42 H 3.394384 7.987827 4.956190 6.955436 6.084038 43 H 2.138663 7.995767 4.151789 6.577373 4.593909 44 H 2.832512 5.172567 2.672512 3.655912 2.563243 45 H 4.125165 4.624026 3.786724 2.567357 3.040709 46 H 4.264019 7.492812 6.346978 2.674799 3.066910 47 H 4.446146 8.656197 6.894339 3.899447 2.515148 48 H 3.082008 7.937925 5.821203 3.766698 2.478400 36 37 38 39 40 36 H 0.000000 37 H 2.307203 0.000000 38 H 4.715457 2.456743 0.000000 39 H 6.317183 4.963719 4.311035 0.000000 40 H 4.778531 4.305690 4.962832 2.471738 0.000000 41 H 8.259790 8.878109 10.162876 7.378592 5.475591 42 H 11.135717 12.314099 13.990541 11.620001 9.532098 43 H 9.765001 11.232235 13.200546 11.583152 9.271392 44 H 6.047715 7.157206 9.108217 8.320199 6.121001 45 H 4.872366 5.596696 7.402817 6.687854 4.609901 46 H 5.834659 6.904954 8.484704 6.414627 4.083656 47 H 5.385400 6.972738 8.875913 7.571579 5.188747 48 H 6.721956 8.137100 9.952243 8.121949 5.739025 41 42 43 44 45 41 H 0.000000 42 H 4.293483 0.000000 43 H 4.959255 2.527109 0.000000 44 H 4.507868 6.024330 4.558389 0.000000 45 H 4.587495 7.222376 6.106133 1.770730 0.000000 46 H 3.520438 6.409256 6.070416 4.785266 4.437067 47 H 4.920060 6.890995 5.999911 4.917371 4.848486 48 H 3.580859 5.149896 4.556892 4.432588 4.762606 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774594 1.770091 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): 0.2268655 0.0712087 0.0648098 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 3103.0116890495 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000280 0.000056 -0.000014 Rot= 1.000000 -0.000001 -0.000004 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3704 3703. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3704 3703. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 5 cycles NFock= 5 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 0.000000980 0.000002224 0.000001677 2 9 0.000000563 0.000002049 0.000000298 3 9 -0.000001926 -0.000000640 -0.000001128 4 8 -0.000003084 -0.000000350 0.000000756 5 7 -0.000002806 0.000004818 -0.000000258 6 7 0.000006071 -0.000002383 -0.000003831 7 7 0.000000970 0.000001809 -0.000001037 8 7 -0.000000828 -0.000000245 0.000002267 9 7 -0.000000666 -0.000003346 -0.000002742 10 6 0.000000979 -0.000006814 0.000003937 11 6 0.000007225 -0.000003758 -0.000001255 12 6 0.000000014 -0.000003428 0.000002603 13 6 0.000002808 0.000003821 -0.000002892 14 6 -0.000004534 -0.000002632 0.000002355 15 6 0.000000018 0.000004237 0.000002052 16 6 0.000002030 0.000001721 -0.000000436 17 6 -0.000001475 0.000001879 0.000000237 18 6 0.000002387 0.000001351 -0.000002573 19 6 0.000001807 -0.000003733 -0.000000684 20 6 -0.000000035 -0.000000818 0.000001030 21 6 0.000000612 0.000000361 -0.000003096 22 6 0.000003338 -0.000002471 -0.000001126 23 6 -0.000002113 -0.000001285 -0.000000701 24 6 -0.000000645 -0.000002090 -0.000001118 25 6 -0.000002311 -0.000000943 0.000000043 26 6 -0.000002291 0.000001252 0.000001783 27 6 -0.000000683 0.000000450 -0.000001685 28 6 -0.000001012 -0.000001066 0.000001745 29 6 -0.000001952 0.000001414 0.000000211 30 6 0.000000641 0.000001268 -0.000000243 31 6 -0.000000162 0.000000952 0.000004166 32 1 0.000003485 -0.000001839 -0.000001690 33 1 0.000000788 -0.000000442 0.000000009 34 1 0.000001115 -0.000000649 -0.000000872 35 1 -0.000000684 0.000003120 0.000000907 36 1 0.000000381 0.000001819 0.000001775 37 1 0.000000460 0.000000612 0.000000517 38 1 0.000001243 -0.000001376 -0.000000376 39 1 -0.000001138 -0.000002757 -0.000001595 40 1 -0.000001586 -0.000000517 -0.000001957 41 1 -0.000001038 -0.000001099 -0.000000988 42 1 -0.000001530 0.000001096 -0.000000139 43 1 -0.000000624 0.000002475 0.000001088 44 1 0.000001448 0.000001407 -0.000000169 45 1 0.000002386 0.000000855 0.000001620 46 1 -0.000002452 0.000000388 -0.000000113 47 1 -0.000003585 0.000001078 0.000001136 48 1 -0.000002591 0.000002222 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007225 RMS 0.000002116 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 0.000002988 RMS 0.000000806 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= -2.02D-09 DEPred=-1.79D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.09D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00062 0.00221 0.00234 0.00365 0.00429 Eigenvalues --- 0.00796 0.00910 0.01247 0.01537 0.01581 Eigenvalues --- 0.01739 0.01814 0.01932 0.01997 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02128 0.02129 Eigenvalues --- 0.02134 0.02163 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02236 0.02312 Eigenvalues --- 0.02422 0.02438 0.03038 0.03617 0.04364 Eigenvalues --- 0.04614 0.04793 0.05122 0.05450 0.05538 Eigenvalues --- 0.05567 0.05937 0.06611 0.06668 0.06820 Eigenvalues --- 0.07365 0.08393 0.08468 0.09754 0.12454 Eigenvalues --- 0.14678 0.15760 0.15928 0.15964 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16037 0.16108 0.16264 0.17112 0.18171 Eigenvalues --- 0.18985 0.19194 0.20334 0.21980 0.22015 Eigenvalues --- 0.22226 0.22847 0.23036 0.23371 0.23657 Eigenvalues --- 0.23934 0.24240 0.24652 0.24841 0.24985 Eigenvalues --- 0.24997 0.25169 0.25294 0.25781 0.26278 Eigenvalues --- 0.26991 0.28214 0.28706 0.29374 0.29805 Eigenvalues --- 0.31623 0.32092 0.33901 0.34387 0.34481 Eigenvalues --- 0.34587 0.34843 0.34948 0.35212 0.35355 Eigenvalues --- 0.35387 0.35406 0.35466 0.35476 0.35508 Eigenvalues --- 0.35714 0.35868 0.35949 0.36233 0.37155 Eigenvalues --- 0.37369 0.38363 0.40844 0.41276 0.41881 Eigenvalues --- 0.42424 0.43334 0.44797 0.45186 0.45801 Eigenvalues --- 0.46003 0.46193 0.46462 0.46984 0.47227 Eigenvalues --- 0.47432 0.48460 0.49652 0.49750 0.50949 Eigenvalues --- 0.51391 0.51865 0.53087 0.54337 0.58918 Eigenvalues --- 0.63178 0.63501 1.26226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.73488972D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85549 0.42448 -0.39477 -0.09380 0.20860 Iteration 1 RMS(Cart)= 0.00005663 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57730 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55717 0.00000 0.00000 0.00000 0.00000 2.55717 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84929 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74895 0.00000 0.00001 0.00000 0.00000 2.74896 R10 2.50399 0.00000 0.00000 0.00000 -0.00001 2.50399 R11 2.57695 0.00000 0.00000 0.00000 0.00001 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61995 0.00000 0.00000 0.00000 -0.00001 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 -0.00001 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00001 0.00000 0.00001 2.97902 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89495 R23 2.91591 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85524 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70577 0.00000 0.00000 0.00000 0.00000 2.70577 R33 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00001 2.62244 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86048 0.00000 0.00001 0.00001 0.00002 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11350 0.00000 -0.00001 -0.00001 -0.00002 2.11349 A5 2.26011 0.00000 0.00001 0.00000 0.00001 2.26012 A6 1.78755 0.00000 0.00000 -0.00001 0.00000 1.78755 A7 1.78652 0.00000 0.00000 -0.00001 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00001 0.00000 2.01073 A10 2.12186 0.00000 0.00001 0.00000 0.00001 2.12187 A11 2.15057 0.00000 0.00000 -0.00001 -0.00001 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14593 0.00000 -0.00001 0.00000 -0.00001 2.14592 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20666 A15 1.97778 0.00000 0.00000 -0.00001 -0.00001 1.97777 A16 1.89228 0.00000 0.00000 -0.00001 0.00000 1.89228 A17 1.85845 0.00000 -0.00001 0.00000 -0.00001 1.85844 A18 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.91178 0.00000 0.00000 0.00001 0.00001 1.91179 A20 1.89543 0.00000 0.00000 0.00001 0.00001 1.89544 A21 1.91632 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.631018D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976957 7.982773 6.710170 2 9 0 -1.989580 10.824784 2.785408 3 9 0 2.388868 9.335572 -0.083007 4 8 0 1.104758 8.426976 4.471301 5 7 0 1.120753 11.248066 5.074887 6 7 0 2.166318 10.973979 5.903391 7 7 0 2.659375 12.733752 4.556355 8 7 0 -0.490578 7.369506 6.505585 9 7 0 3.756660 4.160840 12.007415 10 6 0 3.056735 11.889847 5.551103 11 6 0 1.437541 12.296443 4.284347 12 6 0 -0.094892 10.449893 5.110046 13 6 0 -0.041472 9.199819 4.173580 14 6 0 -1.346390 8.339973 4.380905 15 6 0 -1.372000 7.107313 3.453096 16 6 0 -1.471234 7.890889 5.818134 17 6 0 -2.190230 7.271361 8.072510 18 6 0 -0.870233 7.017368 7.791665 19 6 0 2.973531 4.646168 11.295507 20 6 0 0.117736 6.414243 8.703735 21 6 0 -0.128331 6.320457 10.085755 22 6 0 0.800697 5.740012 10.937695 23 6 0 2.010167 5.242764 10.420205 24 6 0 2.271110 5.336881 9.042610 25 6 0 1.332306 5.916750 8.199107 26 6 0 0.081071 9.646473 2.713331 27 6 0 1.194541 9.281763 1.947825 28 6 0 1.299026 9.705058 0.628941 29 6 0 0.331312 10.489818 0.015544 30 6 0 -0.784088 10.861239 0.765561 31 6 0 -0.885960 10.438031 2.083612 32 1 0 4.022868 11.955276 6.032979 33 1 0 0.759097 12.703958 3.548719 34 1 0 0.927963 7.982032 5.324778 35 1 0 -2.204341 8.973896 4.145446 36 1 0 -2.740780 7.067249 8.978708 37 1 0 -1.046150 6.717706 10.504929 38 1 0 0.600457 5.676117 12.001387 39 1 0 3.202805 4.953826 8.641168 40 1 0 1.532326 5.980751 7.136358 41 1 0 1.970993 8.669694 2.386645 42 1 0 0.448702 10.799510 -1.016368 43 1 0 -1.573076 11.472286 0.342326 44 1 0 -0.935214 11.089917 4.839661 45 1 0 -0.222608 10.126280 6.143156 46 1 0 -0.493217 6.482250 3.626115 47 1 0 -2.267561 6.510235 3.643078 48 1 0 -1.382185 7.413217 2.404549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945270 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676564 4.262235 4.818320 0.000000 5 N 5.488854 3.885235 5.645318 2.884982 0.000000 6 N 6.004289 5.197650 6.210544 3.108861 1.361892 7 N 7.679776 5.328526 5.757124 4.579562 2.200795 8 N 2.569053 5.293927 7.454272 2.793143 4.436948 9 N 9.381342 12.746484 13.222217 9.056794 10.258495 10 C 7.281079 5.852240 6.222022 4.119182 2.094442 11 C 6.631754 4.019670 5.361488 3.888248 1.350705 12 C 4.117448 3.022305 5.863324 2.437078 1.454685 13 C 4.066026 2.891826 4.903418 1.414131 2.521593 14 C 2.865627 3.022183 5.905072 2.454357 3.876262 15 C 3.735084 3.827114 5.622570 2.985395 5.098025 16 C 1.752534 4.251335 7.197983 2.955855 4.305978 17 C 1.726562 6.373423 9.578181 5.016084 5.980178 18 C 2.557328 6.388424 8.832115 4.112469 5.407745 19 C 8.219888 11.628824 12.320833 8.022257 9.258183 20 C 4.001464 7.675952 9.534099 4.789447 6.127024 21 C 4.719379 8.777714 10.900960 6.122093 7.137950 22 C 6.096934 10.005015 11.700692 7.009028 8.050689 23 C 6.792895 10.268741 11.278828 6.807968 8.088704 24 C 6.323230 9.350034 9.963949 5.639674 7.211675 25 C 5.005511 8.026946 9.022088 4.499949 6.182914 26 C 5.300392 2.383528 3.638968 2.371828 3.036937 27 C 6.462871 3.636081 2.356605 2.665831 3.694633 28 C 7.630966 4.088896 1.353198 4.054006 4.709468 29 C 7.877051 3.629172 2.361256 4.970644 5.176399 30 C 6.959355 2.352514 3.621516 4.819325 4.727404 31 C 5.639645 1.363845 4.078498 3.702480 3.691989 32 H 8.076938 6.926345 6.851137 4.837676 3.136934 33 H 6.800181 3.416016 5.214557 4.388988 2.140001 34 H 4.143394 4.800176 5.762850 0.978598 3.281248 35 H 2.856058 2.306862 6.253654 3.369783 4.134243 36 H 2.457688 7.282880 10.657076 6.078959 6.901484 37 H 4.441690 8.794837 11.434901 6.629681 7.396282 38 H 6.790842 10.869744 12.752356 8.032667 8.904702 39 H 7.147918 9.783605 9.796602 5.818278 7.527998 40 H 4.952107 7.402651 8.006729 3.642713 5.671301 41 H 6.606583 4.526540 2.591754 2.270477 3.820675 42 H 8.908902 4.516565 2.603559 6.014469 6.144611 43 H 7.395743 2.561520 4.521444 5.787327 5.450149 44 H 4.161954 2.324207 6.193538 3.374675 2.075414 45 H 3.535896 3.858052 6.797803 2.728485 2.050420 46 H 4.234611 4.669421 5.495948 2.655150 5.236109 47 H 3.475438 4.407744 6.599134 3.966407 5.998149 48 H 4.626669 3.486083 4.909605 3.388814 5.301082 6 7 8 9 10 6 N 0.000000 7 N 2.270333 0.000000 8 N 4.518181 6.518960 0.000000 9 N 9.284781 11.411274 7.655372 0.000000 10 C 1.325052 1.363669 5.824770 10.095119 0.000000 11 C 2.213895 1.325936 5.738140 11.454787 2.095658 12 C 2.452985 3.620576 3.404832 10.097542 3.492957 13 C 3.318768 4.464277 2.998331 10.059130 4.328129 14 C 4.647049 5.948296 2.487666 10.083151 5.775680 15 C 5.785736 7.008993 3.187999 10.400059 6.847478 16 C 4.769119 6.489017 1.306183 8.919156 6.046939 17 C 6.115060 8.106770 2.313807 7.779738 7.430918 18 C 5.333009 7.456702 1.386413 6.880439 6.646973 19 C 8.352706 10.532041 6.508454 1.164323 9.245323 20 C 5.729730 7.974765 2.472739 5.406838 6.968432 21 C 6.664296 8.914927 3.748245 4.842508 7.856578 22 C 7.389421 9.648242 4.895532 3.517927 8.480893 23 C 7.298823 9.535256 5.108915 2.596157 8.305852 24 C 6.453104 8.659731 4.265558 3.518523 7.466538 25 C 5.616177 7.842338 2.881219 4.843958 6.757475 26 C 4.035717 4.424442 4.460107 11.400971 4.684042 27 C 4.410720 4.567976 5.222024 11.575132 4.822187 28 C 5.493831 5.142773 6.572095 12.893719 5.664849 29 C 6.186146 5.574413 7.247929 13.985490 6.326960 30 C 5.925783 5.452876 6.725044 13.852546 6.221846 31 C 4.918776 4.894302 5.396852 12.626913 5.447578 32 H 2.103928 2.155355 6.451654 9.824357 1.081619 33 H 3.243082 2.151110 6.225843 12.390310 3.154593 34 H 3.289387 5.115380 1.944673 8.201261 4.455773 35 H 5.117946 6.161258 3.328859 10.977687 6.177181 36 H 6.985680 8.990447 3.357247 7.735439 8.283545 37 H 7.043434 9.236301 4.090019 5.644645 8.253793 38 H 8.228293 10.463167 5.853355 3.501103 9.287083 39 H 6.694174 8.803878 4.902786 3.502457 7.594618 40 H 5.182130 7.316398 2.533507 5.655700 6.305099 41 H 4.208965 4.658120 4.971468 10.773932 4.643492 42 H 7.131879 6.299493 8.320273 14.987777 7.149989 43 H 6.719883 6.104341 7.482671 14.762711 6.981465 44 H 3.280925 3.962768 4.100543 11.018280 4.133001 45 H 2.546184 4.197937 2.793378 9.263401 3.770250 46 H 5.695151 7.062964 3.013068 9.679700 6.749063 47 H 6.685305 7.990052 3.477062 10.572277 7.805697 48 H 6.124769 7.019442 4.197067 11.366650 7.045923 11 12 13 14 15 11 C 0.000000 12 C 2.537691 0.000000 13 C 3.433486 1.562852 0.000000 14 C 4.838724 2.559229 1.576430 0.000000 15 C 5.959158 3.943264 2.582244 1.543029 0.000000 16 C 5.497488 2.990687 2.542061 1.510923 2.493440 17 C 7.263769 4.823867 4.851574 3.934710 4.694188 18 C 6.745052 4.424303 4.305865 3.689077 4.368414 19 C 10.490107 9.019887 8.974844 8.950845 9.297542 20 C 7.474835 5.407983 5.320441 4.953682 5.501715 21 C 8.474709 6.466145 6.576631 6.173121 6.793969 22 C 9.362659 7.546293 7.644132 7.373009 7.912606 23 C 9.366485 7.729376 7.673841 7.571811 7.965940 24 C 8.471801 6.870656 6.631574 6.620903 6.902850 25 C 7.485780 5.668207 5.373144 5.256052 5.590647 26 C 3.366072 2.533908 1.531941 2.554484 3.017615 27 C 3.821869 3.609267 2.547240 3.641865 3.685269 28 C 4.482907 4.751641 3.823175 4.789459 4.675309 29 C 4.765534 5.112455 4.369476 5.147125 5.114623 30 C 4.401965 4.418003 3.863468 4.443386 4.654079 31 C 3.700755 3.128136 2.571827 3.145059 3.633924 32 H 3.139750 4.480394 5.250596 6.680471 7.698256 33 H 1.080510 2.871907 3.648335 4.916297 5.989420 34 H 4.467249 2.680052 1.935992 2.488312 3.091626 35 H 4.931726 2.749327 2.174819 1.092419 2.157839 36 H 8.175565 5.780099 5.909601 4.970306 5.692763 37 H 8.717033 6.628640 6.874318 6.342362 7.070100 38 H 10.202065 8.412076 8.608316 8.304101 8.888880 39 H 8.718490 7.317812 6.965137 7.093025 7.244476 40 H 6.930434 5.169817 4.649440 4.630924 4.823968 41 H 4.127851 3.854076 2.743025 3.884691 3.841088 42 H 5.596086 6.160412 5.452966 6.196953 6.076461 43 H 5.028178 5.095240 4.710459 5.115945 5.363797 44 H 2.719200 1.090358 2.194290 2.818104 4.239632 45 H 3.304675 1.090116 2.184117 2.749419 4.203770 46 H 6.161651 4.254751 2.808732 2.179163 1.092199 47 H 6.900667 4.732166 3.531398 2.177358 1.092989 48 H 5.943937 4.265940 2.849374 2.183150 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240327 1.373236 0.000000 19 C 7.764391 6.629010 5.716119 0.000000 20 C 3.609987 2.541614 1.473674 4.242515 0.000000 21 C 4.741543 3.034600 2.509771 3.726700 1.406884 22 C 5.999820 4.415875 3.784329 2.458808 2.431378 23 C 6.349156 5.222089 4.284291 1.431834 2.810681 24 C 5.561056 4.958514 3.775836 2.458867 2.431577 25 C 4.174457 3.776143 2.495706 3.727692 1.406176 26 C 3.889926 6.286554 5.797124 10.345198 6.806879 27 C 4.901038 7.280808 6.598579 10.584550 7.417850 28 C 6.155751 8.573477 7.951979 11.923588 8.799273 29 C 6.608604 9.035006 8.600562 12.975636 9.598989 30 C 5.901156 8.261717 8.009301 12.791660 9.143504 31 C 4.558194 6.898972 6.654551 11.545577 7.811805 32 H 6.837438 8.043713 7.170659 9.067434 7.286016 33 H 5.769771 7.660047 7.279739 11.394929 8.157576 34 H 2.451092 4.216422 3.201502 7.138764 3.812058 35 H 2.123260 4.280263 4.347730 9.831732 5.720303 36 H 3.504192 1.079798 2.215966 6.624390 2.945020 37 H 4.850062 2.744470 2.735424 4.590656 2.165876 38 H 6.886925 5.076299 4.656570 2.681519 3.413555 39 H 6.200201 5.897386 4.644298 2.681928 3.413852 40 H 3.795749 4.049626 2.697460 4.599642 2.155377 41 H 4.922457 7.183326 6.325898 9.826580 6.958969 42 H 7.671808 10.100470 9.676033 13.993593 10.668669 43 H 6.543795 8.819546 8.708211 13.683556 9.917450 44 H 3.387994 5.158269 5.030328 9.923615 6.156435 45 H 2.581022 3.967934 3.578034 8.172738 4.522346 46 H 2.783115 4.824208 4.216670 8.614471 5.114696 47 H 2.696518 4.495015 4.406868 9.460627 5.595454 48 H 3.447994 5.727027 5.425847 10.279978 6.551905 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406368 0.000000 24 C 2.795155 2.432279 1.405247 0.000000 25 C 2.419893 2.795301 2.418063 1.388920 0.000000 26 C 8.090665 9.133371 9.083500 7.964209 6.750568 27 C 8.760435 9.670412 9.421252 8.188838 7.100762 28 C 10.145156 11.056235 10.783628 9.529729 8.465211 29 C 10.908894 11.919494 11.773151 10.573717 9.427918 30 C 10.388201 11.498296 11.514655 10.409722 9.175222 31 C 9.031207 10.164200 10.240954 9.187844 7.922245 32 H 8.087560 8.547990 8.267801 7.478615 6.956653 33 H 9.179839 10.153582 10.220172 9.313584 8.247476 34 H 5.152038 6.045468 5.885417 4.756379 3.562394 35 H 6.829189 8.100796 8.429474 7.565696 6.187583 36 H 2.933963 4.259254 5.289439 5.302575 4.303657 37 H 1.084392 2.134014 3.394659 3.879339 3.408138 38 H 2.148477 1.084260 2.162224 3.414751 3.879541 39 H 3.879560 3.415004 2.161214 1.084409 2.149746 40 H 3.401783 3.878582 3.399502 2.143401 1.083300 41 H 8.318796 9.114444 8.734041 7.449804 6.463075 42 H 11.985491 12.985454 12.810574 11.590708 10.466474 43 H 11.115891 12.278257 12.377812 11.318830 10.051579 44 H 7.135846 8.295835 8.602728 7.812984 6.571847 45 H 5.480626 6.578305 6.864922 6.128932 4.936074 46 H 6.471960 7.462193 7.345946 6.188036 4.956267 47 H 6.791200 7.951030 8.113870 7.150611 5.836837 48 H 7.859211 8.965443 8.970489 7.856309 6.571513 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414856 1.389082 0.000000 29 C 2.837587 2.436856 1.388731 0.000000 30 C 2.453154 2.794185 2.386375 1.394488 0.000000 31 C 1.399378 2.384088 2.725340 2.400278 1.388071 32 H 5.646982 5.642304 6.456502 7.210040 7.214530 33 H 3.241266 3.803143 4.220193 4.191508 3.677363 34 H 3.210490 3.628247 5.015714 5.901944 5.657509 35 H 2.779644 4.059153 5.017369 5.077760 4.123446 36 H 7.339632 8.356085 9.643479 10.074226 9.256284 37 H 8.399840 9.209730 10.581080 11.231804 10.587390 38 H 10.114419 10.697090 12.085234 12.919155 12.451756 39 H 8.179573 8.219793 9.507594 10.643968 10.621583 40 H 5.925101 6.158868 7.501424 8.513525 8.352963 41 H 2.152354 1.081697 2.147799 3.409329 3.875726 42 H 3.921135 3.412663 2.151260 1.083758 2.167684 43 H 3.419278 3.877592 3.384408 2.167654 1.083978 44 H 2.763630 4.020945 4.963852 5.023576 4.083310 45 H 3.476512 4.508029 5.735797 6.163328 5.456551 46 H 3.342946 3.674569 4.752019 5.456800 5.238599 47 H 4.026970 4.747778 5.657956 5.979149 5.423286 48 H 2.687731 3.215521 3.948951 4.255454 3.864306 31 32 33 34 35 31 C 0.000000 32 H 6.480442 0.000000 33 H 3.160250 4.169445 0.000000 34 H 4.452797 5.085927 5.047721 0.000000 35 H 2.851838 7.157482 4.801189 3.490837 0.000000 36 H 7.895877 8.849693 8.573588 5.258109 5.223360 37 H 9.207880 8.551340 9.353234 5.685913 6.846519 38 H 11.101690 9.314646 10.993785 7.071182 8.969841 39 H 9.476077 7.516346 9.590062 5.034221 8.099982 40 H 7.158609 6.566216 7.659670 2.766261 5.645099 41 H 3.373577 5.319868 4.369713 3.192713 4.540852 42 H 3.394387 7.987725 4.956136 6.955429 6.084063 43 H 2.138665 7.995711 4.151747 6.577378 4.593928 44 H 2.832524 5.172566 2.672518 3.655915 2.563233 45 H 4.125181 4.624006 3.786723 2.567364 3.040740 46 H 4.264008 7.492799 6.346962 2.674799 3.066912 47 H 4.446160 8.656188 6.894329 3.899445 2.515153 48 H 3.082002 7.937909 5.821181 3.766705 2.478383 36 37 38 39 40 36 H 0.000000 37 H 2.307228 0.000000 38 H 4.715475 2.456748 0.000000 39 H 6.317175 4.963719 4.311032 0.000000 40 H 4.778511 4.305684 4.962831 2.471746 0.000000 41 H 8.259778 8.878060 10.162831 7.378624 5.475639 42 H 11.135713 12.314056 13.990501 11.620030 9.532136 43 H 9.764987 11.232194 13.200512 11.583183 9.271426 44 H 6.047614 7.157080 9.108119 8.320232 6.121041 45 H 4.872290 5.596576 7.402719 6.687884 4.609951 46 H 5.834726 6.905017 8.484760 6.414625 4.083642 47 H 5.385457 6.972796 8.875957 7.571539 5.188689 48 H 6.721982 8.137126 9.952270 8.121955 5.739020 41 42 43 44 45 41 H 0.000000 42 H 4.293481 0.000000 43 H 4.959253 2.527106 0.000000 44 H 4.507861 6.024337 4.558410 0.000000 45 H 4.587472 7.222373 6.106155 1.770735 0.000000 46 H 3.520445 6.409258 6.070406 4.785254 4.437080 47 H 4.920084 6.891037 5.999936 4.917362 4.848505 48 H 3.580902 5.149932 4.556890 4.432570 4.762616 46 47 48 46 H 0.000000 47 H 1.774646 0.000000 48 H 1.774595 1.770091 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): 0.2268672 0.0712089 0.0648100 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 3103.0155352432 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000064 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3309 3043. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2962 922. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000179 0.000002164 0.000001558 2 9 0.000000719 0.000002203 0.000001264 3 9 -0.000001669 -0.000000850 -0.000001370 4 8 -0.000000955 0.000000030 -0.000001455 5 7 0.000000332 -0.000001050 -0.000002185 6 7 0.000003056 0.000001456 -0.000000138 7 7 0.000003107 -0.000002982 -0.000001522 8 7 -0.000001507 0.000000478 0.000000495 9 7 -0.000001025 -0.000003045 -0.000003120 10 6 0.000003940 -0.000003479 0.000000692 11 6 0.000001260 0.000000133 0.000002900 12 6 0.000001402 -0.000001548 -0.000000408 13 6 0.000000277 0.000001216 0.000000190 14 6 -0.000000667 0.000000317 0.000001600 15 6 -0.000002322 0.000002540 0.000001069 16 6 0.000001380 0.000001617 0.000000790 17 6 -0.000000349 0.000001721 0.000000817 18 6 0.000000790 0.000000560 -0.000000239 19 6 0.000001416 -0.000003847 -0.000000897 20 6 -0.000000053 -0.000000430 0.000000374 21 6 0.000000940 -0.000000448 -0.000000907 22 6 0.000001206 -0.000001314 -0.000001637 23 6 -0.000000782 -0.000001643 -0.000001164 24 6 -0.000001399 -0.000001573 -0.000001489 25 6 -0.000000558 -0.000001503 -0.000000472 26 6 -0.000000788 0.000000571 0.000000654 27 6 -0.000000313 -0.000000343 -0.000001054 28 6 -0.000002748 0.000000114 0.000001206 29 6 -0.000000868 0.000001034 -0.000000165 30 6 0.000000171 0.000001234 0.000000701 31 6 -0.000000763 0.000001323 0.000001617 32 1 0.000003414 -0.000002465 -0.000001408 33 1 0.000001975 0.000000242 0.000000164 34 1 -0.000000702 -0.000000599 0.000000544 35 1 -0.000000538 0.000002616 0.000001070 36 1 0.000000627 0.000001630 0.000001627 37 1 0.000000718 0.000000477 0.000000622 38 1 0.000001008 -0.000001281 -0.000000244 39 1 -0.000000866 -0.000002825 -0.000001957 40 1 -0.000001075 -0.000001017 -0.000001333 41 1 -0.000001508 -0.000000568 -0.000000770 42 1 -0.000001569 0.000001003 0.000000247 43 1 -0.000000648 0.000002411 0.000001325 44 1 0.000001207 0.000001457 0.000000349 45 1 0.000001815 0.000000312 0.000000789 46 1 -0.000002165 0.000000751 0.000000226 47 1 -0.000002788 0.000001524 0.000000919 48 1 -0.000002315 0.000001674 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003940 RMS 0.000001491 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 0.000002045 RMS 0.000000404 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= -5.26D-10 DEPred=-6.63D-10 R= 7.93D-01 Trust test= 7.93D-01 RLast= 2.13D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00066 0.00209 0.00231 0.00379 0.00430 Eigenvalues --- 0.00790 0.00907 0.01280 0.01504 0.01581 Eigenvalues --- 0.01739 0.01814 0.01927 0.01999 0.02020 Eigenvalues --- 0.02082 0.02090 0.02119 0.02129 0.02131 Eigenvalues --- 0.02137 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02241 0.02328 Eigenvalues --- 0.02421 0.02440 0.03106 0.04334 0.04449 Eigenvalues --- 0.04806 0.05073 0.05209 0.05470 0.05526 Eigenvalues --- 0.05595 0.05888 0.06617 0.06791 0.06838 Eigenvalues --- 0.07379 0.08390 0.08455 0.09687 0.12013 Eigenvalues --- 0.14271 0.15762 0.15924 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16046 0.16069 0.16362 0.17111 0.18189 Eigenvalues --- 0.18995 0.19176 0.19902 0.21998 0.22144 Eigenvalues --- 0.22245 0.22894 0.23008 0.23371 0.23684 Eigenvalues --- 0.23930 0.24110 0.24641 0.24804 0.24957 Eigenvalues --- 0.24997 0.25201 0.25339 0.25779 0.26356 Eigenvalues --- 0.27011 0.28137 0.28722 0.29462 0.29508 Eigenvalues --- 0.31782 0.32256 0.33990 0.34337 0.34495 Eigenvalues --- 0.34554 0.34799 0.34946 0.35210 0.35343 Eigenvalues --- 0.35385 0.35408 0.35465 0.35478 0.35512 Eigenvalues --- 0.35708 0.35881 0.35945 0.36049 0.37083 Eigenvalues --- 0.37681 0.38631 0.40777 0.41231 0.41872 Eigenvalues --- 0.42428 0.43345 0.44807 0.45166 0.45217 Eigenvalues --- 0.45909 0.46174 0.46287 0.46796 0.47196 Eigenvalues --- 0.47437 0.48318 0.48779 0.49757 0.50904 Eigenvalues --- 0.51718 0.51961 0.53325 0.54353 0.58422 Eigenvalues --- 0.63613 0.64054 1.26449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.27420474D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74519 0.34659 -0.08606 -0.11882 0.11310 Iteration 1 RMS(Cart)= 0.00001784 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55717 0.00000 0.00000 0.00000 0.00000 2.55717 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50399 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 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3.14016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.320522D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976958 7.982757 6.710161 2 9 0 -1.989587 10.824778 2.785399 3 9 0 2.388867 9.335581 -0.083012 4 8 0 1.104760 8.426982 4.471295 5 7 0 1.120749 11.248067 5.074896 6 7 0 2.166316 10.973962 5.903394 7 7 0 2.659384 12.733747 4.556382 8 7 0 -0.490573 7.369514 6.505587 9 7 0 3.756657 4.160840 12.007418 10 6 0 3.056743 11.889823 5.551115 11 6 0 1.437539 12.296462 4.284382 12 6 0 -0.094898 10.449894 5.110039 13 6 0 -0.041472 9.199822 4.173574 14 6 0 -1.346389 8.339971 4.380903 15 6 0 -1.371996 7.107308 3.453098 16 6 0 -1.471228 7.890891 5.818133 17 6 0 -2.190232 7.271348 8.072502 18 6 0 -0.870231 7.017370 7.791663 19 6 0 2.973530 4.646170 11.295508 20 6 0 0.117738 6.414247 8.703736 21 6 0 -0.128321 6.320483 10.085757 22 6 0 0.800707 5.740038 10.937698 23 6 0 2.010167 5.242769 10.420206 24 6 0 2.271102 5.336866 9.042608 25 6 0 1.332299 5.916735 8.199105 26 6 0 0.081068 9.646475 2.713325 27 6 0 1.194541 9.281769 1.947819 28 6 0 1.299024 9.705063 0.628936 29 6 0 0.331307 10.489818 0.015537 30 6 0 -0.784095 10.861235 0.765553 31 6 0 -0.885966 10.438027 2.083605 32 1 0 4.022882 11.955236 6.032984 33 1 0 0.759094 12.703996 3.548765 34 1 0 0.927975 7.982051 5.324781 35 1 0 -2.204342 8.973891 4.145444 36 1 0 -2.740786 7.067223 8.978697 37 1 0 -1.046132 6.717751 10.504933 38 1 0 0.600474 5.676158 12.001393 39 1 0 3.202790 4.953795 8.641165 40 1 0 1.532311 5.980723 7.136353 41 1 0 1.970996 8.669705 2.386640 42 1 0 0.448696 10.799510 -1.016375 43 1 0 -1.573086 11.472277 0.342317 44 1 0 -0.935216 11.089920 4.839641 45 1 0 -0.222626 10.126283 6.143148 46 1 0 -0.493205 6.482254 3.626112 47 1 0 -2.267549 6.510219 3.643088 48 1 0 -1.382192 7.413208 2.404549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945275 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676566 4.262236 4.818319 0.000000 5 N 5.488856 3.885250 5.645329 2.884980 0.000000 6 N 6.004286 5.197662 6.210546 3.108846 1.361893 7 N 7.679779 5.328553 5.757143 4.579555 2.200795 8 N 2.569052 5.293930 7.454276 2.793147 4.436936 9 N 9.381341 12.746491 13.222227 9.056803 10.258492 10 C 7.281078 5.852261 6.222025 4.119165 2.094447 11 C 6.631759 4.019701 5.361527 3.888259 1.350704 12 C 4.117454 3.022307 5.863323 2.437077 1.454686 13 C 4.066030 2.891828 4.903417 1.414131 2.521596 14 C 2.865623 3.022186 5.905075 2.454357 3.876263 15 C 3.735073 3.827117 5.622576 2.985395 5.098028 16 C 1.752535 4.251337 7.197984 2.955854 4.305969 17 C 1.726562 6.373429 9.578185 5.016090 5.980179 18 C 2.557327 6.388428 8.832120 4.112474 5.407737 19 C 8.219887 11.628831 12.320841 8.022265 9.258178 20 C 4.001463 7.675957 9.534104 4.789453 6.127015 21 C 4.719379 8.777712 10.900959 6.122092 7.137926 22 C 6.096935 10.005014 11.700693 7.009028 8.050668 23 C 6.792893 10.268747 11.278835 6.807975 8.088697 24 C 6.323226 9.350044 9.963961 5.639687 7.211681 25 C 5.005506 8.026956 9.022100 4.499964 6.182922 26 C 5.300394 2.383529 3.638968 2.371828 3.036947 27 C 6.462873 3.636082 2.356605 2.665830 3.694642 28 C 7.630967 4.088894 1.353198 4.054005 4.709480 29 C 7.877053 3.629171 2.361256 4.970644 5.176415 30 C 6.959356 2.352513 3.621515 4.819324 4.727421 31 C 5.639647 1.363845 4.078498 3.702480 3.692003 32 H 8.076937 6.926365 6.851131 4.837653 3.136941 33 H 6.800192 3.416056 5.214613 4.389009 2.140000 34 H 4.143402 4.800181 5.762853 0.978598 3.281229 35 H 2.856056 2.306865 6.253657 3.369784 4.134246 36 H 2.457689 7.282888 10.657080 6.078966 6.901490 37 H 4.441692 8.794827 11.434895 6.629675 7.396244 38 H 6.790843 10.869740 12.752355 8.032665 8.904673 39 H 7.147914 9.783620 9.796621 5.818296 7.528016 40 H 4.952099 7.402665 8.006746 3.642735 5.671323 41 H 6.606586 4.526541 2.591754 2.270477 3.820679 42 H 8.908903 4.516564 2.603560 6.014469 6.144628 43 H 7.395745 2.561518 4.521443 5.787326 5.450167 44 H 4.161972 2.324201 6.193525 3.374673 2.075415 45 H 3.535894 3.858047 6.797807 2.728492 2.050419 46 H 4.234607 4.669419 5.495945 2.655145 5.236105 47 H 3.475423 4.407756 6.599144 3.966406 5.998153 48 H 4.626657 3.486084 4.909620 3.388820 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270330 0.000000 8 N 4.518157 6.518943 0.000000 9 N 9.284768 11.411252 7.655370 0.000000 10 C 1.325051 1.363670 5.824745 10.095093 0.000000 11 C 2.213893 1.325936 5.738134 11.454778 2.095660 12 C 2.452988 3.620578 3.404828 10.097550 3.492962 13 C 3.318762 4.464280 2.998334 10.059137 4.328125 14 C 4.647041 5.948300 2.487667 10.083151 5.775675 15 C 5.785726 7.009000 3.188001 10.400055 6.847471 16 C 4.769101 6.489007 1.306182 8.919154 6.046923 17 C 6.115055 8.106768 2.313807 7.779737 7.430912 18 C 5.332992 7.456688 1.386412 6.880439 6.646953 19 C 8.352691 10.532018 6.508453 1.164323 9.245295 20 C 5.729711 7.974746 2.472738 5.406838 6.968407 21 C 6.664262 8.914888 3.748241 4.842509 7.856536 22 C 7.389389 9.648204 4.895528 3.517927 8.480851 23 C 7.298805 9.535233 5.108913 2.596158 8.305823 24 C 6.453100 8.659725 4.265557 3.518524 7.466525 25 C 5.616175 7.842336 2.881220 4.843958 6.757465 26 C 4.035719 4.424457 4.460110 11.400978 4.684048 27 C 4.410719 4.567988 5.222028 11.575140 4.822186 28 C 5.493834 5.142795 6.572098 12.893728 5.664856 29 C 6.186155 5.574445 7.247933 13.985499 6.326977 30 C 5.925795 5.452911 6.725047 13.852554 6.221867 31 C 4.918785 4.894329 5.396854 12.626919 5.447595 32 H 2.103931 2.155356 6.451626 9.824324 1.081619 33 H 3.243080 2.151111 6.225847 12.390307 3.154596 34 H 3.289349 5.115352 1.944681 8.201264 4.455733 35 H 5.117942 6.161267 3.328860 10.977687 6.177183 36 H 6.985682 8.990450 3.357247 7.735436 8.283546 37 H 7.043388 9.236249 4.090013 5.644647 8.253740 38 H 8.228255 10.463118 5.853351 3.501102 9.287032 39 H 6.694183 8.803885 4.902787 3.502457 7.594618 40 H 5.182142 7.316412 2.533508 5.655702 6.305104 41 H 4.208956 4.658121 4.971473 10.773941 4.643480 42 H 7.131891 6.299527 8.320278 14.987786 7.150009 43 H 6.719898 6.104380 7.482673 14.762719 6.981493 44 H 3.280933 3.962770 4.100549 11.018296 4.133011 45 H 2.546191 4.197937 2.793373 9.263415 3.770257 46 H 5.695131 7.062959 3.013074 9.679700 6.749043 47 H 6.685294 7.990061 3.477059 10.572259 7.805690 48 H 6.124769 7.019462 4.197071 11.366651 7.045928 11 12 13 14 15 11 C 0.000000 12 C 2.537693 0.000000 13 C 3.433502 1.562851 0.000000 14 C 4.838739 2.559228 1.576432 0.000000 15 C 5.959181 3.943262 2.582246 1.543028 0.000000 16 C 5.497488 2.990682 2.542061 1.510922 2.493439 17 C 7.263770 4.823875 4.851580 3.934708 4.694179 18 C 6.745046 4.424305 4.305869 3.689076 4.368410 19 C 10.490097 9.019895 8.974850 8.950845 9.297537 20 C 7.474825 5.407986 5.320445 4.953681 5.501712 21 C 8.474680 6.466137 6.576629 6.173117 6.793967 22 C 9.362631 7.546288 7.644131 7.373006 7.912604 23 C 9.366474 7.729381 7.673846 7.571810 7.965936 24 C 8.471808 6.870670 6.631585 6.620903 6.902843 25 C 7.485790 5.668222 5.373156 5.256053 5.590640 26 C 3.366105 2.533907 1.531941 2.554487 3.017620 27 C 3.821903 3.609266 2.547239 3.641868 3.685276 28 C 4.482947 4.751639 3.823173 4.789462 4.675315 29 C 4.765579 5.112455 4.369477 5.147129 5.114630 30 C 4.402010 4.418003 3.863468 4.443389 4.654083 31 C 3.700793 3.128136 2.571827 3.145062 3.633927 32 H 3.139752 4.480401 5.250589 6.680463 7.698242 33 H 1.080511 2.871908 3.648360 4.916323 5.989459 34 H 4.467239 2.680044 1.935994 2.488321 3.091641 35 H 4.931742 2.749324 2.174820 1.092419 2.157840 36 H 8.175569 5.780112 5.909609 4.970305 5.692753 37 H 8.716989 6.628621 6.874309 6.342357 7.070100 38 H 10.202027 8.412066 8.608313 8.304097 8.888879 39 H 8.718511 7.317834 6.965152 7.093027 7.244468 40 H 6.930461 5.169840 4.649457 4.630925 4.823957 41 H 4.127877 3.854075 2.743024 3.884695 3.841095 42 H 5.596133 6.160412 5.452966 6.196957 6.076468 43 H 5.028222 5.095241 4.710459 5.115947 5.363800 44 H 2.719195 1.090359 2.194287 2.818107 4.239632 45 H 3.304669 1.090116 2.184118 2.749411 4.203764 46 H 6.161665 4.254746 2.808728 2.179161 1.092200 47 H 6.900691 4.732166 3.531401 2.177361 1.092990 48 H 5.943973 4.265942 2.849380 2.183150 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242515 0.000000 21 C 4.741540 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458808 2.431377 23 C 6.349153 5.222088 4.284290 1.431835 2.810681 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174455 3.776139 2.495704 3.727693 1.406175 26 C 3.889926 6.286559 5.797127 10.345205 6.806883 27 C 4.901040 7.280812 6.598583 10.584558 7.417856 28 C 6.155751 8.573480 7.951983 11.923596 8.799278 29 C 6.608606 9.035010 8.600566 12.975644 9.598994 30 C 5.901157 8.261720 8.009304 12.791667 9.143508 31 C 4.558194 6.898976 6.654553 11.545583 7.811809 32 H 6.837419 8.043708 7.170637 9.067400 7.285988 33 H 5.769779 7.660052 7.279740 11.394926 8.157573 34 H 2.451098 4.216431 3.201510 7.138766 3.812063 35 H 2.123260 4.280262 4.347729 9.831732 5.720302 36 H 3.504193 1.079798 2.215967 6.624388 2.945019 37 H 4.850058 2.744477 2.735424 4.590658 2.165876 38 H 6.886922 5.076303 4.656570 2.681519 3.413554 39 H 6.200200 5.897382 4.644297 2.681927 3.413852 40 H 3.795746 4.049619 2.697457 4.599644 2.155377 41 H 4.922458 7.183332 6.325904 9.826589 6.958976 42 H 7.671810 10.100474 9.676038 13.993601 10.668675 43 H 6.543796 8.819549 8.708213 13.683562 9.917453 44 H 3.387999 5.158290 5.030340 9.923630 6.156448 45 H 2.581011 3.967938 3.578035 8.172752 4.522351 46 H 2.783118 4.824206 4.216672 8.614471 5.114698 47 H 2.696517 4.494998 4.406856 9.460610 5.595441 48 H 3.447994 5.727019 5.425845 10.279979 6.551905 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419892 2.795300 2.418063 1.388920 0.000000 26 C 8.090663 9.133369 9.083506 7.964220 6.750579 27 C 8.760434 9.670413 9.421259 8.188850 7.100774 28 C 10.145154 11.056234 10.783634 9.529741 8.465222 29 C 10.908893 11.919494 11.773158 10.573728 9.427929 30 C 10.388198 11.498295 11.514660 10.409732 9.175232 31 C 9.031203 10.164198 10.240958 9.187853 7.922254 32 H 8.087515 8.547943 8.267766 7.478596 6.956638 33 H 9.179815 10.153560 10.220167 9.313597 8.247493 34 H 5.152035 6.045466 5.885420 4.756388 3.562407 35 H 6.829184 8.100792 8.429473 7.565697 6.187584 36 H 2.933969 4.259257 5.289437 5.302569 4.303650 37 H 1.084392 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084260 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318797 9.114445 8.734049 7.449818 6.463089 42 H 11.985490 12.985455 12.810581 11.590720 10.466485 43 H 11.115888 12.278255 12.377816 11.318839 10.051588 44 H 7.135849 8.295840 8.602742 7.813004 6.571869 45 H 5.480617 6.578302 6.864933 6.128953 4.936095 46 H 6.471965 7.462197 7.345946 6.188032 4.956263 47 H 6.791192 7.951019 8.113854 7.150589 5.836816 48 H 7.859211 8.965443 8.970489 7.856308 6.571511 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414855 1.389082 0.000000 29 C 2.837588 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386374 1.394488 0.000000 31 C 1.399377 2.384089 2.725340 2.400279 1.388072 32 H 5.646982 5.642296 6.456501 7.210051 7.214547 33 H 3.241314 3.803194 4.220252 4.191573 3.677427 34 H 3.210492 3.628250 5.015716 5.901947 5.657512 35 H 2.779646 4.059156 5.017371 5.077763 4.123449 36 H 7.339638 8.356090 9.643483 10.074232 9.256289 37 H 8.399831 9.209723 10.581073 11.231797 10.587381 38 H 10.114415 10.697087 12.085231 12.919153 12.451752 39 H 8.179589 8.219811 9.507612 10.643985 10.621598 40 H 5.925118 6.158886 7.501440 8.513540 8.352977 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419278 3.877592 3.384407 2.167654 1.083978 44 H 2.763618 4.020933 4.963838 5.023563 4.083299 45 H 3.476512 4.508032 5.735798 6.163328 5.456549 46 H 3.342943 3.674567 4.752015 5.456798 5.238596 47 H 4.026979 4.747788 5.657966 5.979163 5.423300 48 H 2.687741 3.215537 3.948965 4.255466 3.864313 31 32 33 34 35 31 C 0.000000 32 H 6.480455 0.000000 33 H 3.160306 4.169448 0.000000 34 H 4.452800 5.085882 5.047725 0.000000 35 H 2.851840 7.157482 4.801215 3.490844 0.000000 36 H 7.895883 8.849695 8.573595 5.258119 5.223360 37 H 9.207870 8.551285 9.353194 5.685906 6.846512 38 H 11.101685 9.314590 10.993752 7.071177 8.969836 39 H 9.476092 7.516338 9.590089 5.034234 8.099985 40 H 7.158623 6.566215 7.659704 2.766284 5.645101 41 H 3.373577 5.319847 4.369754 3.192715 4.540855 42 H 3.394388 7.987739 4.956201 6.955433 6.084067 43 H 2.138666 7.995736 4.151808 6.577381 4.593930 44 H 2.832512 5.172579 2.672506 3.655912 2.563234 45 H 4.125178 4.624018 3.786715 2.567360 3.040728 46 H 4.264004 7.492771 6.346993 2.674813 3.066912 47 H 4.446171 8.656173 6.894371 3.899456 2.515161 48 H 3.082008 7.937908 5.821235 3.766724 2.478381 36 37 38 39 40 36 H 0.000000 37 H 2.307245 0.000000 38 H 4.715482 2.456749 0.000000 39 H 6.317167 4.963719 4.311031 0.000000 40 H 4.778501 4.305683 4.962831 2.471748 0.000000 41 H 8.259785 8.878055 10.162830 7.378644 5.475659 42 H 11.135718 12.314049 13.990499 11.620047 9.532151 43 H 9.764993 11.232184 13.200508 11.583198 9.271439 44 H 6.047640 7.157073 9.108120 8.320259 6.121068 45 H 4.872300 5.596554 7.402711 6.687914 4.609981 46 H 5.834721 6.905025 8.484766 6.414618 4.083631 47 H 5.385437 6.972794 8.875949 7.571515 5.188661 48 H 6.721971 8.137126 9.952272 8.121955 5.739016 41 42 43 44 45 41 H 0.000000 42 H 4.293481 0.000000 43 H 4.959253 2.527105 0.000000 44 H 4.507851 6.024324 4.558399 0.000000 45 H 4.587477 7.222374 6.106152 1.770738 0.000000 46 H 3.520444 6.409256 6.070402 4.785250 4.437075 47 H 4.920092 6.891052 5.999949 4.917368 4.848497 48 H 3.580918 5.149943 4.556894 4.432569 4.762613 46 47 48 46 H 0.000000 47 H 1.774646 0.000000 48 H 1.774595 1.770091 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): 0.2268669 0.0712089 0.0648100 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 3103.0146797977 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000020 0.000002 -0.000006 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3706. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2934 13. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3706. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2984 913. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 3 cycles NFock= 3 Conv=0.59D-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 0.000000037 0.000002319 0.000001574 2 9 0.000000546 0.000002107 0.000001538 3 9 -0.000001808 -0.000000790 -0.000001138 4 8 -0.000000556 -0.000000375 -0.000001044 5 7 0.000001569 0.000000165 -0.000000040 6 7 0.000002795 -0.000001797 -0.000000025 7 7 0.000002362 -0.000001515 -0.000000627 8 7 -0.000000727 0.000000640 0.000000383 9 7 -0.000000414 -0.000003382 -0.000002663 10 6 0.000001943 -0.000002253 -0.000000990 11 6 0.000002685 -0.000000987 0.000000090 12 6 0.000001334 -0.000000007 0.000000392 13 6 0.000000130 0.000000651 0.000000706 14 6 -0.000000347 0.000001520 0.000001037 15 6 -0.000002300 0.000001887 0.000000693 16 6 0.000000048 0.000000990 0.000000733 17 6 0.000000196 0.000001614 0.000001067 18 6 0.000000121 0.000000395 0.000000076 19 6 0.000000405 -0.000003270 -0.000001551 20 6 -0.000000066 -0.000000270 0.000000039 21 6 0.000000677 -0.000000473 -0.000000164 22 6 0.000000615 -0.000001162 -0.000000956 23 6 -0.000000218 -0.000001919 -0.000001265 24 6 -0.000000999 -0.000001816 -0.000001655 25 6 -0.000000210 -0.000001405 -0.000000885 26 6 -0.000000542 0.000000452 0.000000379 27 6 -0.000000696 -0.000000347 -0.000000669 28 6 -0.000002189 0.000000215 0.000000238 29 6 -0.000001059 0.000000863 0.000000073 30 6 -0.000000266 0.000001442 0.000000915 31 6 -0.000000466 0.000001613 0.000000907 32 1 0.000002865 -0.000002819 -0.000001301 33 1 0.000002318 0.000000142 0.000000365 34 1 -0.000000951 -0.000000458 -0.000000151 35 1 -0.000000334 0.000002322 0.000001195 36 1 0.000000737 0.000001782 0.000001364 37 1 0.000001065 0.000000292 0.000000473 38 1 0.000001023 -0.000001225 -0.000000450 39 1 -0.000001011 -0.000002718 -0.000001977 40 1 -0.000001072 -0.000001167 -0.000000947 41 1 -0.000001462 -0.000000644 -0.000000719 42 1 -0.000001485 0.000000922 0.000000376 43 1 -0.000000389 0.000002269 0.000001470 44 1 0.000001595 0.000001250 0.000000943 45 1 0.000001471 0.000000248 0.000000613 46 1 -0.000002294 0.000000861 0.000000188 47 1 -0.000002385 0.000002132 0.000000930 48 1 -0.000002293 0.000001702 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001326 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 0.000000782 RMS 0.000000138 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= -1.84D-10 DEPred=-1.32D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.22D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00071 0.00218 0.00231 0.00391 0.00446 Eigenvalues --- 0.00811 0.00907 0.01286 0.01486 0.01580 Eigenvalues --- 0.01740 0.01821 0.01964 0.02000 0.02021 Eigenvalues --- 0.02082 0.02090 0.02122 0.02129 0.02133 Eigenvalues --- 0.02138 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02240 0.02323 Eigenvalues --- 0.02421 0.02441 0.03106 0.04327 0.04630 Eigenvalues --- 0.04806 0.05097 0.05303 0.05512 0.05577 Eigenvalues --- 0.05690 0.05879 0.06620 0.06795 0.06951 Eigenvalues --- 0.07382 0.08314 0.08394 0.09694 0.12403 Eigenvalues --- 0.14579 0.15771 0.15886 0.15951 0.15972 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16014 0.16062 0.16207 0.17181 0.18200 Eigenvalues --- 0.19017 0.19445 0.20261 0.21979 0.22101 Eigenvalues --- 0.22345 0.22898 0.23006 0.23447 0.23690 Eigenvalues --- 0.23899 0.24120 0.24653 0.24820 0.24953 Eigenvalues --- 0.24994 0.25253 0.25335 0.25775 0.26443 Eigenvalues --- 0.27001 0.28133 0.28744 0.29387 0.29774 Eigenvalues --- 0.31858 0.33255 0.33988 0.34335 0.34479 Eigenvalues --- 0.34503 0.34772 0.34949 0.35202 0.35337 Eigenvalues --- 0.35384 0.35413 0.35467 0.35485 0.35504 Eigenvalues --- 0.35694 0.35840 0.35998 0.36141 0.36914 Eigenvalues --- 0.37702 0.38569 0.40548 0.41230 0.41839 Eigenvalues --- 0.42426 0.43391 0.44264 0.44823 0.45307 Eigenvalues --- 0.45893 0.46202 0.46246 0.46746 0.47103 Eigenvalues --- 0.47436 0.48459 0.48689 0.49779 0.50816 Eigenvalues --- 0.51692 0.51805 0.53099 0.54182 0.57984 Eigenvalues --- 0.63317 0.64866 1.25929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.06005581D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87652 0.09535 0.03904 -0.01765 0.00673 Iteration 1 RMS(Cart)= 0.00002247 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55717 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 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0.00000 0.00000 -3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13852 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.336772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976949 7.982789 6.710175 2 9 0 -1.989583 10.824776 2.785395 3 9 0 2.388868 9.335561 -0.083012 4 8 0 1.104762 8.426987 4.471303 5 7 0 1.120746 11.248083 5.074887 6 7 0 2.166317 10.973991 5.903386 7 7 0 2.659370 12.733769 4.556359 8 7 0 -0.490571 7.369519 6.505594 9 7 0 3.756646 4.160796 12.007407 10 6 0 3.056737 11.889855 5.551098 11 6 0 1.437528 12.296474 4.284364 12 6 0 -0.094896 10.449904 5.110037 13 6 0 -0.041468 9.199827 4.173578 14 6 0 -1.346384 8.339978 4.380911 15 6 0 -1.371991 7.107311 3.453111 16 6 0 -1.471223 7.890903 5.818142 17 6 0 -2.190225 7.271374 8.072515 18 6 0 -0.870228 7.017379 7.791672 19 6 0 2.973522 4.646135 11.295501 20 6 0 0.117738 6.414246 8.703740 21 6 0 -0.128333 6.320448 10.085757 22 6 0 0.800692 5.739992 10.937694 23 6 0 2.010162 5.242745 10.420204 24 6 0 2.271108 5.336875 9.042609 25 6 0 1.332308 5.916754 8.199110 26 6 0 0.081073 9.646472 2.713326 27 6 0 1.194545 9.281762 1.947822 28 6 0 1.299026 9.705048 0.628936 29 6 0 0.331309 10.489799 0.015533 30 6 0 -0.784092 10.861221 0.765548 31 6 0 -0.885962 10.438022 2.083603 32 1 0 4.022876 11.955278 6.032964 33 1 0 0.759081 12.704000 3.548745 34 1 0 0.927972 7.982056 5.324787 35 1 0 -2.204337 8.973898 4.145448 36 1 0 -2.740776 7.067261 8.978714 37 1 0 -1.046152 6.717696 10.504934 38 1 0 0.600449 5.676087 12.001385 39 1 0 3.202803 4.953821 8.641167 40 1 0 1.532330 5.980766 7.136362 41 1 0 1.971001 8.669701 2.386646 42 1 0 0.448696 10.799484 -1.016382 43 1 0 -1.573084 11.472261 0.342310 44 1 0 -0.935217 11.089925 4.839636 45 1 0 -0.222622 10.126297 6.143148 46 1 0 -0.493200 6.482258 3.626128 47 1 0 -2.267543 6.510221 3.643103 48 1 0 -1.382187 7.413205 2.404560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945269 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676562 4.262235 4.818320 0.000000 5 N 5.488845 3.885242 5.645334 2.884988 0.000000 6 N 6.004281 5.197656 6.210550 3.108856 1.361894 7 N 7.679768 5.328540 5.757148 4.579564 2.200795 8 N 2.569052 5.293932 7.454275 2.793147 4.436950 9 N 9.381343 12.746501 13.222225 9.056807 10.258530 10 C 7.281071 5.852251 6.222030 4.119176 2.094447 11 C 6.631746 4.019688 5.361532 3.888265 1.350704 12 C 4.117442 3.022305 5.863327 2.437079 1.454686 13 C 4.066025 2.891826 4.903418 1.414131 2.521597 14 C 2.865624 3.022184 5.905074 2.454356 3.876263 15 C 3.735080 3.827115 5.622572 2.985392 5.098029 16 C 1.752535 4.251336 7.197982 2.955852 4.305971 17 C 1.726562 6.373427 9.578183 5.016086 5.980178 18 C 2.557328 6.388430 8.832118 4.112473 5.407750 19 C 8.219889 11.628840 12.320840 8.022269 9.258215 20 C 4.001464 7.675961 9.534103 4.789454 6.127037 21 C 4.719380 8.777728 10.900966 6.122102 7.137970 22 C 6.096935 10.005030 11.700699 7.009038 8.050715 23 C 6.792895 10.268755 11.278833 6.807978 8.088730 24 C 6.323228 9.350041 9.963951 5.639681 7.211695 25 C 5.005509 8.026951 9.022089 4.499955 6.182928 26 C 5.300391 2.383528 3.638969 2.371827 3.036947 27 C 6.462871 3.636082 2.356605 2.665831 3.694646 28 C 7.630964 4.088894 1.353199 4.054005 4.709482 29 C 7.877050 3.629171 2.361256 4.970645 5.176415 30 C 6.959352 2.352513 3.621515 4.819323 4.727417 31 C 5.639643 1.363844 4.078498 3.702479 3.691999 32 H 8.076932 6.926355 6.851136 4.837666 3.136940 33 H 6.800176 3.416041 5.214619 4.389014 2.140001 34 H 4.143393 4.800177 5.762854 0.978598 3.281242 35 H 2.856056 2.306862 6.253655 3.369782 4.134242 36 H 2.457689 7.282884 10.657078 6.078962 6.901485 37 H 4.441692 8.794854 11.434910 6.629692 7.396301 38 H 6.790843 10.869763 12.752366 8.032679 8.904731 39 H 7.147917 9.783611 9.796603 5.818284 7.528018 40 H 4.952103 7.402649 8.006725 3.642712 5.671306 41 H 6.606585 4.526541 2.591754 2.270478 3.820684 42 H 8.908900 4.516564 2.603559 6.014470 6.144628 43 H 7.395740 2.561518 4.521444 5.787325 5.450162 44 H 4.161957 2.324198 6.193529 3.374674 2.075413 45 H 3.535883 3.858047 6.797809 2.728492 2.050420 46 H 4.234613 4.669417 5.495941 2.655141 5.236107 47 H 3.475435 4.407756 6.599139 3.966403 5.998154 48 H 4.626663 3.486084 4.909615 3.388819 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518177 6.518959 0.000000 9 N 9.284818 11.411310 7.655371 0.000000 10 C 1.325051 1.363670 5.824765 10.095155 0.000000 11 C 2.213894 1.325936 5.738146 11.454823 2.095660 12 C 2.452989 3.620578 3.404836 10.097572 3.492962 13 C 3.318766 4.464280 2.998337 10.059145 4.328127 14 C 4.647045 5.948299 2.487667 10.083151 5.775677 15 C 5.785731 7.008999 3.187995 10.400041 6.847474 16 C 4.769108 6.489010 1.306182 8.919155 6.046928 17 C 6.115060 8.106768 2.313806 7.779739 7.430916 18 C 5.333011 7.456704 1.386412 6.880440 6.646972 19 C 8.352739 10.532072 6.508454 1.164323 9.245354 20 C 5.729741 7.974775 2.472738 5.406839 6.968440 21 C 6.664316 8.914944 3.748244 4.842509 7.856596 22 C 7.389447 9.648266 4.895531 3.517927 8.480918 23 C 7.298849 9.535281 5.108913 2.596158 8.305876 24 C 6.453122 8.659748 4.265555 3.518524 7.466553 25 C 5.616188 7.842348 2.881216 4.843958 6.757481 26 C 4.035719 4.424454 4.460111 11.400983 4.684046 27 C 4.410722 4.567991 5.222028 11.575142 4.822189 28 C 5.493835 5.142795 6.572097 12.893728 5.664857 29 C 6.186154 5.574440 7.247933 13.985502 6.326973 30 C 5.925791 5.452900 6.725048 13.852559 6.221860 31 C 4.918781 4.894319 5.396856 12.626926 5.447587 32 H 2.103931 2.155355 6.451649 9.824398 1.081619 33 H 3.243081 2.151110 6.225855 12.390347 3.154595 34 H 3.289369 5.115369 1.944677 8.201270 4.455754 35 H 5.117942 6.161260 3.328861 10.977690 6.177180 36 H 6.985681 8.990446 3.357247 7.735439 8.283545 37 H 7.043455 9.236318 4.090020 5.644646 8.253812 38 H 8.228325 10.463195 5.853354 3.501103 9.287113 39 H 6.694191 8.803895 4.902783 3.502457 7.594632 40 H 5.182129 7.316398 2.533501 5.655702 6.305093 41 H 4.208962 4.658128 4.971473 10.773941 4.643486 42 H 7.131890 6.299522 8.320277 14.987788 7.150005 43 H 6.719893 6.104367 7.482673 14.762725 6.981483 44 H 3.280932 3.962768 4.100555 11.018319 4.133008 45 H 2.546193 4.197939 2.793384 9.263439 3.770259 46 H 5.695137 7.062961 3.013065 9.679681 6.749048 47 H 6.685300 7.990061 3.477050 10.572239 7.805694 48 H 6.124774 7.019460 4.197067 11.366637 7.045930 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433500 1.562850 0.000000 14 C 4.838735 2.559226 1.576431 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990681 2.542061 1.510922 2.493439 17 C 7.263768 4.823871 4.851578 3.934708 4.694180 18 C 6.745057 4.424311 4.305872 3.689076 4.368405 19 C 10.490139 9.019916 8.974858 8.950845 9.297525 20 C 7.474847 5.407999 5.320450 4.953681 5.501704 21 C 8.474726 6.466167 6.576644 6.173121 6.793956 22 C 9.362682 7.546319 7.644145 7.373009 7.912591 23 C 9.366511 7.729401 7.673853 7.571810 7.965924 24 C 8.471823 6.870674 6.631582 6.620900 6.902834 25 C 7.485796 5.668221 5.373150 5.256049 5.590632 26 C 3.366102 2.533908 1.531940 2.554486 3.017617 27 C 3.821906 3.609268 2.547240 3.641868 3.685273 28 C 4.482948 4.751641 3.823173 4.789460 4.675311 29 C 4.765576 5.112457 4.369477 5.147127 5.114626 30 C 4.402001 4.418003 3.863468 4.443387 4.654080 31 C 3.700784 3.128135 2.571826 3.145060 3.633925 32 H 3.139751 4.480401 5.250592 6.680467 7.698248 33 H 1.080511 2.871908 3.648358 4.916317 5.989452 34 H 4.467251 2.680046 1.935992 2.488314 3.091631 35 H 4.931733 2.749321 2.174819 1.092420 2.157841 36 H 8.175562 5.780105 5.909606 4.970305 5.692756 37 H 8.717048 6.628664 6.874332 6.342366 7.070091 38 H 10.202090 8.412105 8.608332 8.304102 8.888865 39 H 8.718514 7.317830 6.965143 7.093021 7.244459 40 H 6.930443 5.169821 4.649439 4.630916 4.823953 41 H 4.127882 3.854077 2.743025 3.884695 3.841094 42 H 5.596130 6.160414 5.452966 6.196955 6.076463 43 H 5.028211 5.095241 4.710458 5.115945 5.363796 44 H 2.719193 1.090359 2.194286 2.818102 4.239627 45 H 3.304670 1.090116 2.184118 2.749411 4.203764 46 H 6.161663 4.254743 2.808726 2.179161 1.092200 47 H 6.900688 4.732166 3.531402 2.177361 1.092990 48 H 5.943969 4.265942 2.849380 2.183151 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764390 6.629012 5.716120 0.000000 20 C 3.609985 2.541615 1.473674 4.242516 0.000000 21 C 4.741543 3.034601 2.509771 3.726702 1.406883 22 C 5.999819 4.415876 3.784329 2.458809 2.431377 23 C 6.349154 5.222090 4.284291 1.431835 2.810681 24 C 5.561052 4.958514 3.775835 2.458867 2.431576 25 C 4.174453 3.776143 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797128 10.345210 6.806885 27 C 4.901039 7.280810 6.598583 10.584560 7.417856 28 C 6.155750 8.573477 7.951981 11.923596 8.799277 29 C 6.608604 9.035008 8.600566 12.975646 9.598995 30 C 5.901155 8.261718 8.009304 12.791672 9.143510 31 C 4.558193 6.898974 6.654554 11.545589 7.811812 32 H 6.837427 8.043715 7.170660 9.067470 7.286027 33 H 5.769776 7.660047 7.279748 11.394962 8.157591 34 H 2.451090 4.216424 3.201506 7.138772 3.812064 35 H 2.123261 4.280263 4.347731 9.831735 5.720304 36 H 3.504193 1.079798 2.215967 6.624391 2.945020 37 H 4.850064 2.744471 2.735425 4.590658 2.165877 38 H 6.886925 5.076300 4.656570 2.681520 3.413554 39 H 6.200197 5.897387 4.644297 2.681927 3.413852 40 H 3.795742 4.049626 2.697458 4.599643 2.155377 41 H 4.922458 7.183330 6.325903 9.826588 6.958976 42 H 7.671808 10.100471 9.676037 13.993603 10.668675 43 H 6.543793 8.819546 8.708213 13.683568 9.917455 44 H 3.387996 5.158283 5.030345 9.923652 6.156459 45 H 2.581011 3.967935 3.578044 8.172775 4.522367 46 H 2.783116 4.824206 4.216664 8.614453 5.114686 47 H 2.696517 4.495000 4.406849 9.460591 5.595429 48 H 3.447994 5.727020 5.425841 10.279967 6.551898 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419892 2.795300 2.418063 1.388919 0.000000 26 C 8.090675 9.133381 9.083510 7.964214 6.750571 27 C 8.760444 9.670421 9.421260 8.188842 7.100765 28 C 10.145163 11.056242 10.783635 9.529731 8.465212 29 C 10.908904 11.919505 11.773160 10.573720 9.427920 30 C 10.388211 11.498307 11.514664 10.409726 9.175224 31 C 9.031218 10.164212 10.240964 9.187848 7.922248 32 H 8.087582 8.548019 8.267828 7.478631 6.956660 33 H 9.179856 10.153605 10.220199 9.313608 8.247496 34 H 5.152044 6.045475 5.885425 4.756385 3.562399 35 H 6.829192 8.100799 8.429476 7.565695 6.187581 36 H 2.933963 4.259254 5.289439 5.302575 4.303657 37 H 1.084393 2.134014 3.394660 3.879339 3.408138 38 H 2.148477 1.084260 2.162224 3.414750 3.879541 39 H 3.879559 3.415003 2.161213 1.084409 2.149746 40 H 3.401782 3.878581 3.399502 2.143402 1.083301 41 H 8.318804 9.114452 8.734049 7.449808 6.463079 42 H 11.985500 12.985464 12.810582 11.590712 10.466476 43 H 11.115901 12.278269 12.377821 11.318833 10.051580 44 H 7.135878 8.295870 8.602761 7.813008 6.571867 45 H 5.480652 6.578336 6.864955 6.128958 4.936095 46 H 6.471949 7.462179 7.345929 6.188018 4.956252 47 H 6.791173 7.950998 8.113837 7.150578 5.836808 48 H 7.859202 8.965432 8.970478 7.856298 6.571503 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386374 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646981 5.642299 6.456502 7.210047 7.214539 33 H 3.241310 3.803196 4.220253 4.191570 3.677418 34 H 3.210490 3.628249 5.015715 5.901946 5.657510 35 H 2.779645 4.059155 5.017368 5.077761 4.123446 36 H 7.339635 8.356088 9.643480 10.074229 9.256286 37 H 8.399852 9.209741 10.581090 11.231817 10.587403 38 H 10.114433 10.697102 12.085245 12.919169 12.451771 39 H 8.179577 8.219796 9.507595 10.643970 10.621585 40 H 5.925098 6.158865 7.501419 8.513521 8.352958 41 H 2.152355 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167654 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508033 5.735799 6.163330 5.456550 46 H 3.342940 3.674563 4.752010 5.456794 5.238592 47 H 4.026978 4.747786 5.657962 5.979159 5.423297 48 H 2.687740 3.215534 3.948960 4.255461 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480448 0.000000 33 H 3.160295 4.169447 0.000000 34 H 4.452797 5.085906 5.047732 0.000000 35 H 2.851837 7.157480 4.801204 3.490838 0.000000 36 H 7.895880 8.849697 8.573586 5.258112 5.223360 37 H 9.207894 8.551364 9.353249 5.685921 6.846525 38 H 11.101705 9.314682 10.993810 7.071190 8.969846 39 H 9.476081 7.516359 9.590089 5.034227 8.099980 40 H 7.158605 6.566209 7.659685 2.766263 5.645094 41 H 3.373578 5.319854 4.369759 3.192717 4.540855 42 H 3.394388 7.987734 4.956198 6.955432 6.084064 43 H 2.138665 7.995725 4.151795 6.577377 4.593926 44 H 2.832512 5.172577 2.672505 3.655912 2.563227 45 H 4.125179 4.624020 3.786716 2.567362 3.040728 46 H 4.264001 7.492779 6.346988 2.674802 3.066913 47 H 4.446170 8.656180 6.894364 3.899446 2.515164 48 H 3.082007 7.937912 5.821228 3.766717 2.478383 36 37 38 39 40 36 H 0.000000 37 H 2.307227 0.000000 38 H 4.715474 2.456748 0.000000 39 H 6.317176 4.963719 4.311031 0.000000 40 H 4.778511 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878071 10.162842 7.378627 5.475637 42 H 11.135715 12.314069 13.990514 11.620032 9.532131 43 H 9.764989 11.232207 13.200527 11.583186 9.271421 44 H 6.047630 7.157115 9.108159 8.320254 6.121049 45 H 4.872293 5.596601 7.402754 6.687911 4.609963 46 H 5.834724 6.905010 8.484746 6.414606 4.083626 47 H 5.385442 6.972773 8.875925 7.571507 5.188662 48 H 6.721974 8.137119 9.952260 8.121944 5.739010 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527106 0.000000 44 H 4.507854 6.024327 4.558399 0.000000 45 H 4.587479 7.222376 6.106152 1.770738 0.000000 46 H 3.520441 6.409251 6.070398 4.785246 4.437073 47 H 4.920091 6.891047 5.999946 4.917365 4.848498 48 H 3.580917 5.149938 4.556890 4.432567 4.762615 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774596 1.770092 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): 0.2268670 0.0712087 0.0648100 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 3103.0142174036 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000043 0.000002 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2653 502. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2425 73. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 4 cycles NFock= 4 Conv=0.26D-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 0.000000249 0.000002265 0.000001555 2 9 0.000000424 0.000002227 0.000001531 3 9 -0.000002018 -0.000000711 -0.000000966 4 8 -0.000000508 -0.000000289 -0.000000465 5 7 0.000001692 -0.000000598 0.000000165 6 7 0.000002241 -0.000001399 -0.000000548 7 7 0.000002797 -0.000001514 -0.000000445 8 7 -0.000000518 0.000000427 0.000000127 9 7 -0.000000088 -0.000003597 -0.000002376 10 6 0.000002586 -0.000002186 -0.000000813 11 6 0.000002133 -0.000000895 0.000000025 12 6 0.000001381 0.000000497 0.000000349 13 6 0.000000059 0.000000485 0.000000400 14 6 -0.000000667 0.000001574 0.000000864 15 6 -0.000002175 0.000001621 0.000000607 16 6 -0.000000394 0.000001283 0.000000696 17 6 0.000000286 0.000001448 0.000001083 18 6 0.000000079 0.000000605 0.000000501 19 6 -0.000000032 -0.000002950 -0.000001903 20 6 -0.000000118 -0.000000304 -0.000000122 21 6 0.000000598 -0.000000376 -0.000000137 22 6 0.000000534 -0.000001171 -0.000000678 23 6 -0.000000092 -0.000002020 -0.000001257 24 6 -0.000000713 -0.000001986 -0.000001614 25 6 -0.000000481 -0.000001251 -0.000000944 26 6 -0.000000401 0.000000594 0.000000257 27 6 -0.000001075 -0.000000152 -0.000000392 28 6 -0.000001709 0.000000049 -0.000000080 29 6 -0.000001086 0.000000869 0.000000209 30 6 -0.000000537 0.000001602 0.000000834 31 6 -0.000000288 0.000001388 0.000000886 32 1 0.000002872 -0.000002871 -0.000001290 33 1 0.000002269 0.000000071 0.000000427 34 1 -0.000000486 -0.000000501 -0.000000286 35 1 -0.000000291 0.000002077 0.000001332 36 1 0.000000679 0.000001758 0.000001319 37 1 0.000001161 0.000000258 0.000000411 38 1 0.000001056 -0.000001196 -0.000000563 39 1 -0.000001112 -0.000002687 -0.000001976 40 1 -0.000001085 -0.000001189 -0.000000970 41 1 -0.000001457 -0.000000703 -0.000000760 42 1 -0.000001465 0.000000919 0.000000332 43 1 -0.000000325 0.000002252 0.000001437 44 1 0.000001581 0.000001028 0.000001075 45 1 0.000001539 0.000000304 0.000000444 46 1 -0.000002422 0.000000924 0.000000110 47 1 -0.000002350 0.000002280 0.000000952 48 1 -0.000002324 0.000001739 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001308 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 0.000000194 RMS 0.000000047 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= 1.44D-10 DEPred=-1.34D-11 R=-1.08D+01 Trust test=-1.08D+01 RLast= 7.73D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00126 0.00227 0.00232 0.00389 0.00450 Eigenvalues --- 0.00810 0.00909 0.01279 0.01433 0.01577 Eigenvalues --- 0.01739 0.01821 0.01952 0.01994 0.02019 Eigenvalues --- 0.02082 0.02092 0.02107 0.02125 0.02131 Eigenvalues --- 0.02142 0.02160 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02239 0.02416 Eigenvalues --- 0.02438 0.02479 0.03131 0.04375 0.04633 Eigenvalues --- 0.04833 0.05097 0.05338 0.05472 0.05548 Eigenvalues --- 0.05737 0.05901 0.06613 0.06865 0.06992 Eigenvalues --- 0.07390 0.08094 0.08393 0.09745 0.12396 Eigenvalues --- 0.14540 0.14894 0.15793 0.15927 0.15967 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16012 Eigenvalues --- 0.16020 0.16070 0.16151 0.17203 0.18074 Eigenvalues --- 0.18998 0.19716 0.20250 0.21846 0.22017 Eigenvalues --- 0.22273 0.22829 0.23018 0.23458 0.23539 Eigenvalues --- 0.23912 0.24160 0.24595 0.24857 0.24939 Eigenvalues --- 0.24987 0.25200 0.25328 0.25755 0.26394 Eigenvalues --- 0.27014 0.28120 0.28755 0.29471 0.29852 Eigenvalues --- 0.31833 0.33372 0.34000 0.34375 0.34400 Eigenvalues --- 0.34539 0.34795 0.34911 0.35197 0.35346 Eigenvalues --- 0.35383 0.35413 0.35470 0.35482 0.35524 Eigenvalues --- 0.35716 0.35813 0.35995 0.36169 0.36907 Eigenvalues --- 0.37506 0.38859 0.40276 0.41240 0.41734 Eigenvalues --- 0.42565 0.43382 0.43817 0.44825 0.45319 Eigenvalues --- 0.45868 0.46200 0.46294 0.46733 0.47081 Eigenvalues --- 0.47432 0.48528 0.48706 0.49782 0.50291 Eigenvalues --- 0.51356 0.51801 0.52843 0.54050 0.57778 Eigenvalues --- 0.63211 0.65447 1.25430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.61162861D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74715 0.28954 -0.03159 -0.02625 0.02115 Iteration 1 RMS(Cart)= 0.00002265 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12188 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 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0.00000 0.00000 2.12038 A80 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A81 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A82 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11445 0.00000 0.00000 0.00000 0.00000 3.11445 D3 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D4 -3.11493 0.00000 0.00000 0.00000 0.00000 -3.11493 D5 1.27615 0.00000 0.00000 0.00000 0.00000 1.27615 D6 -0.82420 0.00000 0.00000 0.00000 0.00000 -0.82421 D7 -2.92393 0.00000 -0.00001 0.00000 0.00000 -2.92393 D8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D9 3.12540 0.00000 0.00000 0.00000 0.00000 3.12539 D10 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D11 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D12 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12422 D13 0.02812 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13993 D71 3.10714 0.00000 0.00000 0.00000 0.00000 3.10714 D72 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D73 2.88916 0.00000 -0.00001 -0.00003 -0.00004 2.88912 D74 -0.25433 0.00000 -0.00001 -0.00003 -0.00004 -0.25437 D75 -0.26632 0.00000 -0.00001 -0.00003 -0.00004 -0.26636 D76 2.87338 0.00000 -0.00001 -0.00003 -0.00004 2.87334 D77 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D78 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D79 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D80 3.11573 0.00000 0.00000 0.00000 0.00000 3.11572 D81 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D82 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D83 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D84 3.13873 0.00000 0.00000 0.00000 0.00000 3.13874 D85 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11892 D88 0.01394 0.00000 0.00000 0.00000 0.00000 0.01395 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D92 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D95 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D96 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D101 -3.13032 0.00000 0.00000 0.00000 0.00000 -3.13032 D102 0.01207 0.00000 0.00000 0.00000 0.00000 0.01207 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D105 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D106 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D107 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.512638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976954 7.982768 6.710165 2 9 0 -1.989582 10.824777 2.785399 3 9 0 2.388870 9.335571 -0.083011 4 8 0 1.104761 8.426983 4.471301 5 7 0 1.120742 11.248078 5.074896 6 7 0 2.166314 10.973981 5.903393 7 7 0 2.659366 12.733767 4.556376 8 7 0 -0.490572 7.369514 6.505588 9 7 0 3.756649 4.160813 12.007411 10 6 0 3.056733 11.889847 5.551109 11 6 0 1.437524 12.296473 4.284379 12 6 0 -0.094899 10.449897 5.110040 13 6 0 -0.041468 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371988 7.107309 3.453101 16 6 0 -1.471226 7.890893 5.818134 17 6 0 -2.190228 7.271357 8.072507 18 6 0 -0.870229 7.017372 7.791665 19 6 0 2.973525 4.646149 11.295503 20 6 0 0.117739 6.414246 8.703736 21 6 0 -0.128314 6.320491 10.085759 22 6 0 0.800711 5.740040 10.937698 23 6 0 2.010164 5.242756 10.420203 24 6 0 2.271093 5.336844 9.042603 25 6 0 1.332293 5.916719 8.199101 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194546 9.281766 1.947822 28 6 0 1.299027 9.705056 0.628938 29 6 0 0.331311 10.489810 0.015536 30 6 0 -0.784090 10.861228 0.765552 31 6 0 -0.885961 10.438025 2.083606 32 1 0 4.022872 11.955269 6.032975 33 1 0 0.759077 12.704003 3.548762 34 1 0 0.927969 7.982051 5.324785 35 1 0 -2.204337 8.973894 4.145442 36 1 0 -2.740779 7.067237 8.978703 37 1 0 -1.046119 6.717771 10.504937 38 1 0 0.600482 5.676167 12.001394 39 1 0 3.202776 4.953761 8.641158 40 1 0 1.532301 5.980700 7.136348 41 1 0 1.971002 8.669705 2.386645 42 1 0 0.448698 10.799498 -1.016377 43 1 0 -1.573083 11.472270 0.342316 44 1 0 -0.935220 11.089919 4.839640 45 1 0 -0.222627 10.126287 6.143150 46 1 0 -0.493196 6.482258 3.626119 47 1 0 -2.267540 6.510217 3.643090 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676563 4.262234 4.818321 0.000000 5 N 5.488850 3.885241 5.645338 2.884988 0.000000 6 N 6.004286 5.197655 6.210551 3.108855 1.361894 7 N 7.679773 5.328538 5.757152 4.579565 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436944 9 N 9.381341 12.746494 13.222225 9.056803 10.258513 10 C 7.281076 5.852249 6.222031 4.119175 2.094447 11 C 6.631750 4.019687 5.361538 3.888267 1.350704 12 C 4.117447 3.022303 5.863328 2.437079 1.454686 13 C 4.066028 2.891826 4.903418 1.414130 2.521597 14 C 2.865625 3.022184 5.905073 2.454355 3.876263 15 C 3.735078 3.827116 5.622570 2.985391 5.098028 16 C 1.752535 4.251335 7.197982 2.955852 4.305971 17 C 1.726562 6.373426 9.578183 5.016086 5.980176 18 C 2.557327 6.388426 8.832117 4.112470 5.407742 19 C 8.219888 11.628833 12.320840 8.022265 9.258198 20 C 4.001464 7.675956 9.534102 4.789450 6.127024 21 C 4.719380 8.777709 10.900954 6.122085 7.137927 22 C 6.096935 10.005012 11.700688 7.009023 8.050674 23 C 6.792894 10.268748 11.278833 6.807974 8.088713 24 C 6.323226 9.350047 9.963961 5.639690 7.211705 25 C 5.005507 8.026959 9.022100 4.499966 6.182944 26 C 5.300393 2.383528 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665832 3.694648 28 C 7.630964 4.088893 1.353199 4.054005 4.709485 29 C 7.877051 3.629171 2.361256 4.970645 5.176417 30 C 6.959354 2.352513 3.621515 4.819323 4.727418 31 C 5.639645 1.363844 4.078498 3.702479 3.692000 32 H 8.076938 6.926353 6.851136 4.837664 3.136940 33 H 6.800181 3.416041 5.214627 4.389017 2.140001 34 H 4.143393 4.800175 5.762855 0.978599 3.281240 35 H 2.856059 2.306861 6.253653 3.369782 4.134241 36 H 2.457690 7.282886 10.657078 6.078962 6.901485 37 H 4.441693 8.794822 11.434889 6.629666 7.396237 38 H 6.790844 10.869737 12.752349 8.032658 8.904675 39 H 7.147914 9.783626 9.796623 5.818303 7.528048 40 H 4.952100 7.402669 8.006748 3.642742 5.671352 41 H 6.606586 4.526541 2.591755 2.270479 3.820686 42 H 8.908901 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450162 44 H 4.161963 2.324196 6.193529 3.374674 2.075413 45 H 3.535887 3.858045 6.797811 2.728493 2.050420 46 H 4.234610 4.669417 5.495940 2.655138 5.236105 47 H 3.475432 4.407758 6.599137 3.966402 5.998154 48 H 4.626663 3.486087 4.909612 3.388818 5.301096 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518171 6.518953 0.000000 9 N 9.284797 11.411288 7.655371 0.000000 10 C 1.325051 1.363670 5.824759 10.095131 0.000000 11 C 2.213894 1.325936 5.738140 11.454804 2.095659 12 C 2.452989 3.620578 3.404831 10.097560 3.492962 13 C 3.318764 4.464279 2.998334 10.059139 4.328125 14 C 4.647044 5.948298 2.487666 10.083150 5.775676 15 C 5.785729 7.008998 3.187997 10.400047 6.847472 16 C 4.769108 6.489009 1.306182 8.919155 6.046928 17 C 6.115058 8.106766 2.313806 7.779737 7.430915 18 C 5.333003 7.456695 1.386411 6.880439 6.646964 19 C 8.352718 10.532051 6.508454 1.164322 9.245331 20 C 5.729726 7.974761 2.472738 5.406838 6.968425 21 C 6.664268 8.914895 3.748240 4.842509 7.856545 22 C 7.389400 9.648217 4.895528 3.517927 8.480867 23 C 7.298829 9.535260 5.108913 2.596158 8.305854 24 C 6.453133 8.659761 4.265558 3.518524 7.466566 25 C 5.616205 7.842366 2.881221 4.843958 6.757500 26 C 4.035718 4.424455 4.460108 11.400979 4.684045 27 C 4.410722 4.567993 5.222027 11.575139 4.822189 28 C 5.493836 5.142798 6.572096 12.893726 5.664857 29 C 6.186155 5.574442 7.247931 13.985499 6.326974 30 C 5.925791 5.452901 6.725045 13.852554 6.221859 31 C 4.918781 4.894320 5.396853 12.626920 5.447587 32 H 2.103931 2.155355 6.451643 9.824372 1.081619 33 H 3.243082 2.151109 6.225851 12.390330 3.154595 34 H 3.289366 5.115368 1.944674 8.201267 4.455752 35 H 5.117942 6.161259 3.328861 10.977689 6.177179 36 H 6.985682 8.990446 3.357246 7.735434 8.283545 37 H 7.043384 9.236245 4.090012 5.644647 8.253737 38 H 8.228261 10.463126 5.853350 3.501103 9.287042 39 H 6.694226 8.803932 4.902789 3.502456 7.594670 40 H 5.182181 7.316450 2.533511 5.655702 6.305148 41 H 4.208960 4.658130 4.971472 10.773939 4.643485 42 H 7.131890 6.299525 8.320275 14.987786 7.150005 43 H 6.719892 6.104367 7.482671 14.762719 6.981482 44 H 3.280933 3.962767 4.100550 11.018307 4.133009 45 H 2.546195 4.197939 2.793376 9.263426 3.770260 46 H 5.695134 7.062959 3.013067 9.679687 6.749045 47 H 6.685299 7.990060 3.477054 10.572248 7.805693 48 H 6.124772 7.019461 4.197068 11.366642 7.045928 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838735 2.559225 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990681 2.542061 1.510922 2.493438 17 C 7.263765 4.823870 4.851578 3.934709 4.694181 18 C 6.745049 4.424305 4.305868 3.689076 4.368408 19 C 10.490120 9.019904 8.974853 8.950845 9.297530 20 C 7.474834 5.407989 5.320445 4.953680 5.501708 21 C 8.474681 6.466134 6.576625 6.173116 6.793964 22 C 9.362638 7.546288 7.644129 7.373005 7.912600 23 C 9.366493 7.729388 7.673847 7.571810 7.965929 24 C 8.471834 6.870683 6.631589 6.620903 6.902834 25 C 7.485812 5.668234 5.373160 5.256053 5.590632 26 C 3.366104 2.533908 1.531940 2.554486 3.017617 27 C 3.821910 3.609269 2.547240 3.641867 3.685272 28 C 4.482953 4.751642 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402004 4.418003 3.863468 4.443386 4.654079 31 C 3.700785 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250591 6.680466 7.698246 33 H 1.080511 2.871908 3.648360 4.916318 5.989455 34 H 4.467251 2.680045 1.935991 2.488314 3.091630 35 H 4.931733 2.749320 2.174819 1.092420 2.157842 36 H 8.175562 5.780106 5.909606 4.970306 5.692756 37 H 8.716981 6.628612 6.874303 6.342355 7.070101 38 H 10.202030 8.412063 8.608309 8.304095 8.888876 39 H 8.718547 7.317852 6.965160 7.093028 7.244458 40 H 6.930491 5.169858 4.649465 4.630925 4.823946 41 H 4.127885 3.854078 2.743026 3.884695 3.841093 42 H 5.596134 6.160415 5.452966 6.196954 6.076462 43 H 5.028213 5.095240 4.710458 5.115943 5.363796 44 H 2.719191 1.090359 2.194286 2.818102 4.239627 45 H 3.304670 1.090116 2.184117 2.749410 4.203762 46 H 6.161662 4.254741 2.808725 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943971 4.265942 2.849381 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764390 6.629010 5.716120 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349154 5.222088 4.284290 1.431836 2.810680 24 C 5.561054 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345205 6.806881 27 C 4.901039 7.280811 6.598581 10.584557 7.417854 28 C 6.155749 8.573477 7.951979 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009301 12.791667 9.143506 31 C 4.558192 6.898973 6.654551 11.545584 7.811807 32 H 6.837428 8.043714 7.170653 9.067445 7.286012 33 H 5.769777 7.660046 7.279741 11.394946 8.157580 34 H 2.451090 4.216422 3.201503 7.138769 3.812059 35 H 2.123262 4.280265 4.347731 9.831735 5.720304 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850057 2.744479 2.735424 4.590659 2.165876 38 H 6.886921 5.076303 4.656570 2.681520 3.413554 39 H 6.200202 5.897382 4.644297 2.681927 3.413852 40 H 3.795748 4.049619 2.697458 4.599644 2.155377 41 H 4.922458 7.183330 6.325902 9.826587 6.958973 42 H 7.671808 10.100471 9.676035 13.993600 10.668672 43 H 6.543792 8.819545 8.708210 13.683562 9.917450 44 H 3.387996 5.158283 5.030340 9.923640 6.156450 45 H 2.581011 3.967933 3.578036 8.172762 4.522355 46 H 2.783114 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460599 5.595436 48 H 3.447994 5.727022 5.425843 10.279972 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090658 9.133366 9.083505 7.964222 6.750580 27 C 8.760429 9.670408 9.421257 8.188851 7.100775 28 C 10.145149 11.056229 10.783632 9.529740 8.465222 29 C 10.908889 11.919491 11.773157 10.573729 9.427930 30 C 10.388194 11.498291 11.514659 10.409733 9.175233 31 C 9.031200 10.164196 10.240958 9.187855 7.922256 32 H 8.087529 8.547965 8.267805 7.478645 6.956680 33 H 9.179816 10.153565 10.220183 9.313620 8.247512 34 H 5.152028 6.045461 5.885421 4.756393 3.562410 35 H 6.829186 8.100794 8.429475 7.565699 6.187586 36 H 2.933969 4.259256 5.289435 5.302566 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161213 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318791 9.114440 8.734047 7.449818 6.463090 42 H 11.985486 12.985451 12.810579 11.590720 10.466485 43 H 11.115883 12.278252 12.377816 11.318840 10.051588 44 H 7.135847 8.295841 8.602749 7.813016 6.571879 45 H 5.480615 6.578303 6.864941 6.128966 4.936109 46 H 6.471959 7.462189 7.345935 6.188018 4.956250 47 H 6.791190 7.951015 8.113845 7.150576 5.836804 48 H 7.859209 8.965439 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400280 1.388072 32 H 5.646979 5.642298 6.456501 7.210046 7.214538 33 H 3.241315 3.803203 4.220261 4.191577 3.677423 34 H 3.210490 3.628250 5.015716 5.901947 5.657509 35 H 2.779644 4.059154 5.017366 5.077759 4.123444 36 H 7.339636 8.356089 9.643480 10.074230 9.256287 37 H 8.399824 9.209716 10.581066 11.231791 10.587375 38 H 10.114411 10.697082 12.085225 12.919148 12.451748 39 H 8.179594 8.219815 9.507615 10.643989 10.621602 40 H 5.925122 6.158889 7.501442 8.513543 8.352980 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083979 44 H 2.763619 4.020937 4.963841 5.023565 4.083299 45 H 3.476512 4.508034 5.735800 6.163331 5.456550 46 H 3.342938 3.674561 4.752009 5.456793 5.238592 47 H 4.026978 4.747784 5.657960 5.979158 5.423297 48 H 2.687740 3.215532 3.948957 4.255460 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160299 4.169446 0.000000 34 H 4.452796 5.085904 5.047733 0.000000 35 H 2.851836 7.157480 4.801204 3.490837 0.000000 36 H 7.895881 8.849698 8.573586 5.258110 5.223363 37 H 9.207864 8.551287 9.353186 5.685896 6.846513 38 H 11.101681 9.314606 10.993753 7.071171 8.969838 39 H 9.476097 7.516401 9.590120 5.034244 8.099988 40 H 7.158627 6.566266 7.659729 2.766294 5.645104 41 H 3.373577 5.319852 4.369764 3.192718 4.540854 42 H 3.394388 7.987734 4.956205 6.955433 6.084062 43 H 2.138665 7.995724 4.151798 6.577377 4.593923 44 H 2.832511 5.172578 2.672503 3.655911 2.563227 45 H 4.125178 4.624022 3.786715 2.567361 3.040727 46 H 4.264001 7.492775 6.346990 2.674800 3.066913 47 H 4.446170 8.656179 6.894367 3.899445 2.515166 48 H 3.082008 7.937910 5.821232 3.766716 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307247 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317164 4.963720 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878048 10.162824 7.378647 5.475663 42 H 11.135716 12.314043 13.990494 11.620050 9.532153 43 H 9.764989 11.232178 13.200503 11.583202 9.271441 44 H 6.047633 7.157065 9.108118 8.320275 6.121082 45 H 4.872293 5.596544 7.402708 6.687933 4.610000 46 H 5.834723 6.905022 8.484759 6.414602 4.083615 47 H 5.385443 6.972797 8.875947 7.571499 5.188645 48 H 6.721976 8.137126 9.952269 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527106 0.000000 44 H 4.507854 6.024326 4.558397 0.000000 45 H 4.587480 7.222376 6.106151 1.770738 0.000000 46 H 3.520439 6.409251 6.070399 4.785244 4.437071 47 H 4.920089 6.891046 5.999946 4.917365 4.848498 48 H 3.580915 5.149937 4.556891 4.432567 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774596 1.770092 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): 0.2268668 0.0712088 0.0648100 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 3103.0145188882 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000036 0.000002 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1119 591. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3618 1043. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 4 cycles NFock= 4 Conv=0.29D-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 0.000000228 0.000002281 0.000001648 2 9 0.000000409 0.000002211 0.000001496 3 9 -0.000002105 -0.000000691 -0.000000868 4 8 -0.000000528 -0.000000408 -0.000000100 5 7 0.000001879 -0.000000595 0.000000120 6 7 0.000001999 -0.000001511 -0.000000566 7 7 0.000002746 -0.000001506 -0.000000495 8 7 -0.000000271 0.000000420 -0.000000031 9 7 0.000000075 -0.000003716 -0.000002237 10 6 0.000002735 -0.000002067 -0.000000779 11 6 0.000002156 -0.000000696 -0.000000150 12 6 0.000001302 0.000000613 0.000000471 13 6 -0.000000115 0.000000418 0.000000208 14 6 -0.000000860 0.000001486 0.000000660 15 6 -0.000002013 0.000001482 0.000000549 16 6 -0.000000370 0.000001392 0.000000821 17 6 0.000000277 0.000001459 0.000001092 18 6 -0.000000078 0.000000671 0.000000484 19 6 -0.000000338 -0.000002712 -0.000002131 20 6 -0.000000030 -0.000000374 -0.000000266 21 6 0.000000521 -0.000000315 -0.000000006 22 6 0.000000565 -0.000001250 -0.000000504 23 6 0.000000052 -0.000002115 -0.000001275 24 6 -0.000000518 -0.000002078 -0.000001454 25 6 -0.000000599 -0.000001154 -0.000001000 26 6 -0.000000532 0.000000744 0.000000248 27 6 -0.000001289 -0.000000047 -0.000000186 28 6 -0.000001370 0.000000009 -0.000000418 29 6 -0.000001269 0.000000883 0.000000378 30 6 -0.000000654 0.000001631 0.000000916 31 6 -0.000000100 0.000001356 0.000000807 32 1 0.000002864 -0.000002915 -0.000001257 33 1 0.000002277 -0.000000060 0.000000551 34 1 -0.000000280 -0.000000461 -0.000000463 35 1 -0.000000264 0.000001967 0.000001404 36 1 0.000000635 0.000001764 0.000001244 37 1 0.000001183 0.000000216 0.000000365 38 1 0.000001056 -0.000001208 -0.000000646 39 1 -0.000001186 -0.000002637 -0.000001972 40 1 -0.000001108 -0.000001168 -0.000000957 41 1 -0.000001389 -0.000000795 -0.000000782 42 1 -0.000001444 0.000000908 0.000000300 43 1 -0.000000238 0.000002212 0.000001414 44 1 0.000001667 0.000000934 0.000001132 45 1 0.000001548 0.000000340 0.000000432 46 1 -0.000002516 0.000000951 0.000000054 47 1 -0.000002358 0.000002360 0.000000970 48 1 -0.000002349 0.000001774 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001309 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 0.000000360 RMS 0.000000058 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 23 24 DE= 2.41D-11 DEPred=-7.51D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 8.33D-05 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00146 0.00231 0.00236 0.00423 0.00485 Eigenvalues --- 0.00791 0.00910 0.01347 0.01368 0.01575 Eigenvalues --- 0.01742 0.01827 0.01943 0.01990 0.02020 Eigenvalues --- 0.02082 0.02091 0.02118 0.02125 0.02137 Eigenvalues --- 0.02146 0.02162 0.02165 0.02180 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02239 0.02412 Eigenvalues --- 0.02442 0.02470 0.03143 0.04365 0.04770 Eigenvalues --- 0.04844 0.05102 0.05336 0.05500 0.05547 Eigenvalues --- 0.05740 0.05918 0.06620 0.06922 0.07062 Eigenvalues --- 0.07418 0.08210 0.08396 0.09738 0.12467 Eigenvalues --- 0.14720 0.15009 0.15839 0.15930 0.15972 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16029 0.16046 0.16199 0.17311 0.18073 Eigenvalues --- 0.18991 0.20126 0.20524 0.22012 0.22015 Eigenvalues --- 0.22580 0.22850 0.23057 0.23326 0.23528 Eigenvalues --- 0.23888 0.24099 0.24697 0.24818 0.24926 Eigenvalues --- 0.24994 0.25133 0.25430 0.25737 0.26542 Eigenvalues --- 0.27070 0.28090 0.28685 0.29474 0.29865 Eigenvalues --- 0.31950 0.33472 0.34133 0.34352 0.34490 Eigenvalues --- 0.34560 0.34811 0.34941 0.35340 0.35380 Eigenvalues --- 0.35396 0.35415 0.35465 0.35474 0.35559 Eigenvalues --- 0.35703 0.35938 0.36034 0.36215 0.37013 Eigenvalues --- 0.37700 0.39047 0.40661 0.41287 0.41641 Eigenvalues --- 0.42562 0.43311 0.44222 0.44833 0.45122 Eigenvalues --- 0.46078 0.46225 0.46530 0.46722 0.47220 Eigenvalues --- 0.47424 0.48265 0.48646 0.49714 0.49850 Eigenvalues --- 0.51334 0.51847 0.52776 0.54092 0.57740 Eigenvalues --- 0.63193 0.65776 1.25867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.62403976D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61690 0.21303 0.14527 0.02120 0.00360 Iteration 1 RMS(Cart)= 0.00000760 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12188 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87045 0.00000 0.00000 0.00000 0.00000 1.87045 A24 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A25 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A28 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A31 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A32 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A33 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A34 1.92356 0.00000 0.00000 0.00000 0.00000 1.92356 A35 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A38 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A39 1.98023 0.00000 0.00000 0.00000 0.00000 1.98023 A40 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A41 2.16186 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.195908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976954 7.982772 6.710168 2 9 0 -1.989582 10.824778 2.785399 3 9 0 2.388869 9.335568 -0.083011 4 8 0 1.104762 8.426985 4.471302 5 7 0 1.120744 11.248079 5.074893 6 7 0 2.166318 10.973982 5.903387 7 7 0 2.659367 12.733768 4.556369 8 7 0 -0.490573 7.369515 6.505590 9 7 0 3.756648 4.160810 12.007410 10 6 0 3.056736 11.889847 5.551101 11 6 0 1.437524 12.296474 4.284375 12 6 0 -0.094897 10.449899 5.110040 13 6 0 -0.041468 9.199825 4.173578 14 6 0 -1.346385 8.339974 4.380907 15 6 0 -1.371989 7.107310 3.453104 16 6 0 -1.471226 7.890896 5.818136 17 6 0 -2.190229 7.271360 8.072509 18 6 0 -0.870230 7.017373 7.791667 19 6 0 2.973524 4.646146 11.295503 20 6 0 0.117738 6.414246 8.703737 21 6 0 -0.128322 6.320477 10.085758 22 6 0 0.800704 5.740025 10.937697 23 6 0 2.010163 5.242754 10.420204 24 6 0 2.271098 5.336856 9.042606 25 6 0 1.332297 5.916731 8.199104 26 6 0 0.081073 9.646474 2.713328 27 6 0 1.194546 9.281765 1.947822 28 6 0 1.299027 9.705054 0.628938 29 6 0 0.331310 10.489807 0.015536 30 6 0 -0.784091 10.861227 0.765552 31 6 0 -0.885961 10.438024 2.083605 32 1 0 4.022877 11.955269 6.032965 33 1 0 0.759075 12.704004 3.548760 34 1 0 0.927971 7.982052 5.324786 35 1 0 -2.204337 8.973895 4.145444 36 1 0 -2.740780 7.067241 8.978706 37 1 0 -1.046131 6.717746 10.504936 38 1 0 0.600470 5.676141 12.001391 39 1 0 3.202785 4.953783 8.641162 40 1 0 1.532310 5.980723 7.136353 41 1 0 1.971001 8.669704 2.386646 42 1 0 0.448697 10.799495 -1.016378 43 1 0 -1.573083 11.472268 0.342315 44 1 0 -0.935219 11.089920 4.839642 45 1 0 -0.222623 10.126289 6.143150 46 1 0 -0.493197 6.482258 3.626122 47 1 0 -2.267541 6.510219 3.643093 48 1 0 -1.382182 7.413206 2.404554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676564 4.262235 4.818321 0.000000 5 N 5.488851 3.885240 5.645335 2.884987 0.000000 6 N 6.004288 5.197654 6.210546 3.108852 1.361894 7 N 7.679774 5.328536 5.757150 4.579564 2.200795 8 N 2.569052 5.293930 7.454275 2.793146 4.436947 9 N 9.381341 12.746494 13.222225 9.056803 10.258517 10 C 7.281078 5.852248 6.222026 4.119173 2.094447 11 C 6.631751 4.019685 5.361537 3.888267 1.350704 12 C 4.117447 3.022304 5.863327 2.437078 1.454686 13 C 4.066028 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022184 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305972 17 C 1.726562 6.373427 9.578183 5.016087 5.980179 18 C 2.557327 6.388427 8.832118 4.112472 5.407745 19 C 8.219888 11.628834 12.320839 8.022265 9.258202 20 C 4.001463 7.675957 9.534102 4.789452 6.127028 21 C 4.719380 8.777714 10.900958 6.122091 7.137941 22 C 6.096935 10.005017 11.700692 7.009028 8.050687 23 C 6.792894 10.268749 11.278833 6.807975 8.088717 24 C 6.323226 9.350044 9.963958 5.639686 7.211700 25 C 5.005507 8.026955 9.022096 4.499962 6.182938 26 C 5.300393 2.383528 3.638969 2.371827 3.036947 27 C 6.462873 3.636082 2.356605 2.665831 3.694646 28 C 7.630965 4.088894 1.353199 4.054005 4.709483 29 C 7.877051 3.629171 2.361256 4.970645 5.176416 30 C 6.959354 2.352513 3.621515 4.819324 4.727417 31 C 5.639645 1.363844 4.078498 3.702479 3.691999 32 H 8.076941 6.926352 6.851129 4.837662 3.136940 33 H 6.800180 3.416039 5.214629 4.389018 2.140001 34 H 4.143395 4.800177 5.762855 0.978599 3.281241 35 H 2.856058 2.306862 6.253654 3.369782 4.134242 36 H 2.457690 7.282886 10.657078 6.078963 6.901488 37 H 4.441693 8.794832 11.434896 6.629675 7.396258 38 H 6.790844 10.869745 12.752355 8.032664 8.904693 39 H 7.147915 9.783620 9.796616 5.818296 7.528036 40 H 4.952101 7.402662 8.006741 3.642732 5.671336 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144628 43 H 7.395741 2.561517 4.521444 5.787325 5.450161 44 H 4.161961 2.324198 6.193531 3.374674 2.075413 45 H 3.535889 3.858047 6.797809 2.728491 2.050420 46 H 4.234610 4.669418 5.495940 2.655140 5.236105 47 H 3.475432 4.407757 6.599136 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301094 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518174 6.518956 0.000000 9 N 9.284803 11.411295 7.655370 0.000000 10 C 1.325051 1.363670 5.824762 10.095138 0.000000 11 C 2.213894 1.325936 5.738143 11.454809 2.095660 12 C 2.452989 3.620578 3.404832 10.097562 3.492962 13 C 3.318763 4.464279 2.998335 10.059140 4.328124 14 C 4.647044 5.948298 2.487666 10.083150 5.775676 15 C 5.785728 7.008998 3.187996 10.400045 6.847471 16 C 4.769110 6.489011 1.306182 8.919154 6.046930 17 C 6.115063 8.106770 2.313807 7.779737 7.430920 18 C 5.333008 7.456700 1.386412 6.880439 6.646969 19 C 8.352724 10.532058 6.508454 1.164323 9.245338 20 C 5.729732 7.974766 2.472738 5.406838 6.968432 21 C 6.664286 8.914912 3.748241 4.842509 7.856564 22 C 7.389417 9.648234 4.895529 3.517927 8.480885 23 C 7.298835 9.535267 5.108913 2.596158 8.305861 24 C 6.453128 8.659756 4.265557 3.518524 7.466561 25 C 5.616199 7.842361 2.881220 4.843958 6.757494 26 C 4.035716 4.424453 4.460109 11.400979 4.684043 27 C 4.410718 4.567991 5.222027 11.575139 4.822185 28 C 5.493832 5.142796 6.572096 12.893726 5.664853 29 C 6.186151 5.574439 7.247932 13.985499 6.326969 30 C 5.925789 5.452899 6.725046 13.852555 6.221856 31 C 4.918779 4.894318 5.396854 12.626921 5.447585 32 H 2.103931 2.155355 6.451646 9.824381 1.081619 33 H 3.243082 2.151109 6.225852 12.390334 3.154595 34 H 3.289366 5.115369 1.944676 8.201266 4.455752 35 H 5.117943 6.161260 3.328861 10.977688 6.177180 36 H 6.985687 8.990449 3.357247 7.735436 8.283550 37 H 7.043410 9.236270 4.090014 5.644647 8.253765 38 H 8.228283 10.463150 5.853351 3.501103 9.287068 39 H 6.694212 8.803919 4.902787 3.502456 7.594656 40 H 5.182162 7.316433 2.533508 5.655701 6.305129 41 H 4.208956 4.658129 4.971472 10.773939 4.643482 42 H 7.131887 6.299522 8.320276 14.987786 7.150001 43 H 6.719890 6.104364 7.482671 14.762720 6.981479 44 H 3.280934 3.962767 4.100550 11.018307 4.133009 45 H 2.546195 4.197939 2.793378 9.263427 3.770260 46 H 5.695133 7.062959 3.013066 9.679684 6.749044 47 H 6.685298 7.990060 3.477053 10.572246 7.805692 48 H 6.124770 7.019459 4.197067 11.366640 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497488 2.990681 2.542061 1.510922 2.493438 17 C 7.263768 4.823872 4.851579 3.934709 4.694181 18 C 6.745052 4.424307 4.305869 3.689076 4.368407 19 C 10.490125 9.019906 8.974853 8.950844 9.297528 20 C 7.474838 5.407991 5.320446 4.953680 5.501706 21 C 8.474696 6.466144 6.576631 6.173117 6.793962 22 C 9.362652 7.546297 7.644134 7.373006 7.912597 23 C 9.366498 7.729391 7.673848 7.571809 7.965928 24 C 8.471830 6.870678 6.631586 6.620902 6.902834 25 C 7.485806 5.668228 5.373156 5.256051 5.590632 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751642 3.823173 4.789459 4.675309 29 C 4.765579 5.112457 4.369477 5.147126 5.114625 30 C 4.402002 4.418004 3.863468 4.443386 4.654079 31 C 3.700784 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680466 7.698244 33 H 1.080511 2.871908 3.648361 4.916318 5.989455 34 H 4.467252 2.680046 1.935992 2.488315 3.091631 35 H 4.931733 2.749322 2.174819 1.092420 2.157841 36 H 8.175564 5.780107 5.909607 4.970306 5.692756 37 H 8.717003 6.628628 6.874312 6.342358 7.070098 38 H 10.202049 8.412076 8.608316 8.304097 8.888873 39 H 8.718535 7.317842 6.965153 7.093025 7.244458 40 H 6.930475 5.169844 4.649455 4.630922 4.823948 41 H 4.127885 3.854077 2.743025 3.884694 3.841092 42 H 5.596133 6.160415 5.452966 6.196954 6.076462 43 H 5.028211 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818102 4.239627 45 H 3.304670 1.090116 2.184117 2.749411 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900688 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716120 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741540 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349154 5.222088 4.284290 1.431835 2.810681 24 C 5.561053 4.958511 3.775834 2.458867 2.431576 25 C 4.174455 3.776140 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797127 10.345206 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791668 9.143507 31 C 4.558192 6.898974 6.654552 11.545585 7.811808 32 H 6.837429 8.043720 7.170658 9.067454 7.286019 33 H 5.769777 7.660047 7.279743 11.394950 8.157583 34 H 2.451092 4.216425 3.201505 7.138768 3.812061 35 H 2.123261 4.280264 4.347731 9.831734 5.720304 36 H 3.504194 1.079798 2.215966 6.624388 2.945018 37 H 4.850060 2.744476 2.735425 4.590658 2.165876 38 H 6.886923 5.076302 4.656570 2.681520 3.413554 39 H 6.200200 5.897383 4.644297 2.681927 3.413852 40 H 3.795746 4.049621 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325903 9.826587 6.958974 42 H 7.671808 10.100472 9.676035 13.993600 10.668673 43 H 6.543792 8.819546 8.708210 13.683563 9.917451 44 H 3.387995 5.158283 5.030339 9.923640 6.156450 45 H 2.581012 3.967936 3.578038 8.172763 4.522357 46 H 2.783115 4.824205 4.216665 8.614456 5.114689 47 H 2.696517 4.495002 4.406853 9.460598 5.595435 48 H 3.447994 5.727021 5.425843 10.279969 6.551900 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090664 9.133371 9.083506 7.964219 6.750577 27 C 8.760434 9.670412 9.421257 8.188847 7.100771 28 C 10.145154 11.056233 10.783633 9.529737 8.465218 29 C 10.908893 11.919495 11.773157 10.573726 9.427926 30 C 10.388200 11.498296 11.514660 10.409730 9.175229 31 C 9.031205 10.164200 10.240959 9.187852 7.922253 32 H 8.087550 8.547985 8.267814 7.478640 6.956674 33 H 9.179828 10.153577 10.220187 9.313615 8.247506 34 H 5.152033 6.045465 5.885421 4.756389 3.562406 35 H 6.829188 8.100795 8.429474 7.565697 6.187584 36 H 2.933967 4.259255 5.289436 5.302569 4.303651 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148477 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161213 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318795 9.114444 8.734047 7.449815 6.463086 42 H 11.985490 12.985455 12.810579 11.590717 10.466482 43 H 11.115888 12.278257 12.377817 11.318837 10.051585 44 H 7.135854 8.295847 8.602750 7.813010 6.571872 45 H 5.480625 6.578312 6.864943 6.128960 4.936101 46 H 6.471955 7.462185 7.345933 6.188018 4.956250 47 H 6.791186 7.951011 8.113843 7.150578 5.836806 48 H 7.859206 8.965437 8.970480 7.856298 6.571503 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646976 5.642293 6.456496 7.210041 7.214534 33 H 3.241316 3.803204 4.220262 4.191578 3.677423 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256287 37 H 8.399833 9.209724 10.581074 11.231799 10.587384 38 H 10.114417 10.697088 12.085231 12.919155 12.451755 39 H 8.179587 8.219808 9.507608 10.643982 10.621596 40 H 5.925114 6.158881 7.501434 8.513535 8.352972 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763621 4.020938 4.963843 5.023567 4.083301 45 H 3.476512 4.508033 5.735799 6.163331 5.456550 46 H 3.342939 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423295 48 H 2.687739 3.215531 3.948956 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480444 0.000000 33 H 3.160298 4.169446 0.000000 34 H 4.452797 5.085903 5.047735 0.000000 35 H 2.851836 7.157480 4.801204 3.490839 0.000000 36 H 7.895881 8.849704 8.573587 5.258112 5.223363 37 H 9.207874 8.551317 9.353205 5.685904 6.846517 38 H 11.101688 9.314635 10.993770 7.071177 8.969840 39 H 9.476090 7.516385 9.590110 5.034237 8.099985 40 H 7.158619 6.566246 7.659715 2.766283 5.645100 41 H 3.373577 5.319847 4.369766 3.192717 4.540854 42 H 3.394388 7.987728 4.956206 6.955433 6.084062 43 H 2.138665 7.995721 4.151798 6.577377 4.593924 44 H 2.832513 5.172578 2.672503 3.655912 2.563228 45 H 4.125179 4.624022 3.786715 2.567361 3.040729 46 H 4.264002 7.492774 6.346992 2.674801 3.066912 47 H 4.446169 8.656178 6.894366 3.899446 2.515164 48 H 3.082007 7.937907 5.821231 3.766716 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307241 0.000000 38 H 4.715479 2.456749 0.000000 39 H 6.317168 4.963719 4.311031 0.000000 40 H 4.778503 4.305684 4.962831 2.471748 0.000000 41 H 8.259784 8.878055 10.162829 7.378640 5.475654 42 H 11.135716 12.314051 13.990500 11.620043 9.532146 43 H 9.764989 11.232187 13.200510 11.583195 9.271434 44 H 6.047632 7.157078 9.108128 8.320265 6.121069 45 H 4.872295 5.596562 7.402721 6.687922 4.609985 46 H 5.834722 6.905018 8.484755 6.414603 4.083618 47 H 5.385443 6.972790 8.875941 7.571503 5.188651 48 H 6.721975 8.137124 9.952266 8.121943 5.739007 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527106 0.000000 44 H 4.507855 6.024329 4.558400 0.000000 45 H 4.587478 7.222376 6.106152 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917365 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712087 0.0648100 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 3103.0144520848 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000011 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3035 2977. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3705. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3486 3411. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 2 cycles NFock= 2 Conv=0.74D-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 0.000000204 0.000002287 0.000001645 2 9 0.000000424 0.000002176 0.000001501 3 9 -0.000002071 -0.000000705 -0.000000905 4 8 -0.000000543 -0.000000448 -0.000000335 5 7 0.000001810 -0.000000368 -0.000000078 6 7 0.000002186 -0.000001528 -0.000000397 7 7 0.000002556 -0.000001582 -0.000000613 8 7 -0.000000291 0.000000528 0.000000083 9 7 -0.000000141 -0.000003575 -0.000002424 10 6 0.000002625 -0.000002137 -0.000000739 11 6 0.000002333 -0.000000630 0.000000001 12 6 0.000001279 0.000000370 0.000000502 13 6 -0.000000131 0.000000458 0.000000269 14 6 -0.000000707 0.000001438 0.000000718 15 6 -0.000002052 0.000001583 0.000000609 16 6 -0.000000259 0.000001275 0.000000823 17 6 0.000000223 0.000001539 0.000001044 18 6 -0.000000129 0.000000565 0.000000339 19 6 0.000000088 -0.000002998 -0.000001768 20 6 0.000000054 -0.000000381 -0.000000174 21 6 0.000000544 -0.000000343 -0.000000042 22 6 0.000000550 -0.000001183 -0.000000625 23 6 -0.000000071 -0.000002030 -0.000001339 24 6 -0.000000634 -0.000002036 -0.000001521 25 6 -0.000000572 -0.000001192 -0.000000990 26 6 -0.000000646 0.000000727 0.000000269 27 6 -0.000001198 -0.000000107 -0.000000210 28 6 -0.000001452 0.000000044 -0.000000376 29 6 -0.000001309 0.000000905 0.000000347 30 6 -0.000000562 0.000001555 0.000001009 31 6 -0.000000065 0.000001415 0.000000793 32 1 0.000002887 -0.000002885 -0.000001267 33 1 0.000002277 -0.000000053 0.000000526 34 1 -0.000000455 -0.000000412 -0.000000398 35 1 -0.000000288 0.000002095 0.000001346 36 1 0.000000664 0.000001781 0.000001253 37 1 0.000001146 0.000000262 0.000000382 38 1 0.000001072 -0.000001208 -0.000000565 39 1 -0.000001128 -0.000002689 -0.000001972 40 1 -0.000001120 -0.000001183 -0.000000968 41 1 -0.000001371 -0.000000785 -0.000000772 42 1 -0.000001446 0.000000915 0.000000295 43 1 -0.000000257 0.000002224 0.000001406 44 1 0.000001654 0.000001042 0.000001046 45 1 0.000001538 0.000000310 0.000000524 46 1 -0.000002469 0.000000925 0.000000079 47 1 -0.000002405 0.000002270 0.000000964 48 1 -0.000002345 0.000001769 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001307 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 0.000000038 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 24 25 DE= -4.59D-11 DEPred=-2.20D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 2.67D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00145 0.00229 0.00236 0.00440 0.00701 Eigenvalues --- 0.00821 0.00951 0.01228 0.01525 0.01624 Eigenvalues --- 0.01743 0.01832 0.01943 0.01999 0.02021 Eigenvalues --- 0.02083 0.02099 0.02116 0.02133 0.02142 Eigenvalues --- 0.02150 0.02162 0.02163 0.02188 0.02195 Eigenvalues --- 0.02216 0.02227 0.02238 0.02287 0.02408 Eigenvalues --- 0.02438 0.02454 0.03119 0.04346 0.04784 Eigenvalues --- 0.05027 0.05159 0.05272 0.05519 0.05560 Eigenvalues --- 0.05791 0.05975 0.06622 0.06970 0.07043 Eigenvalues --- 0.07512 0.08390 0.08500 0.09695 0.12361 Eigenvalues --- 0.14663 0.14831 0.15886 0.15927 0.15978 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16029 0.16043 0.16244 0.17250 0.17949 Eigenvalues --- 0.18970 0.20141 0.20892 0.21968 0.22171 Eigenvalues --- 0.22549 0.23008 0.23145 0.23164 0.23629 Eigenvalues --- 0.23907 0.24187 0.24507 0.24750 0.24958 Eigenvalues --- 0.24999 0.25110 0.25406 0.25678 0.26595 Eigenvalues --- 0.26680 0.27645 0.28266 0.29448 0.29907 Eigenvalues --- 0.31949 0.33588 0.34190 0.34291 0.34506 Eigenvalues --- 0.34602 0.34760 0.34960 0.35330 0.35360 Eigenvalues --- 0.35383 0.35429 0.35474 0.35511 0.35664 Eigenvalues --- 0.35719 0.35842 0.36043 0.36368 0.36793 Eigenvalues --- 0.38236 0.38750 0.41005 0.41259 0.41684 Eigenvalues --- 0.42669 0.43438 0.44848 0.44923 0.45440 Eigenvalues --- 0.45761 0.46165 0.46340 0.46759 0.47258 Eigenvalues --- 0.47476 0.48504 0.48834 0.49537 0.49999 Eigenvalues --- 0.51609 0.51874 0.52648 0.54123 0.57804 Eigenvalues --- 0.63150 0.66179 1.26520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.24580714D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.53100 0.48809 -0.15407 0.10559 0.02939 Iteration 1 RMS(Cart)= 0.00000765 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.934392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976953 7.982774 6.710169 2 9 0 -1.989581 10.824777 2.785399 3 9 0 2.388873 9.335570 -0.083008 4 8 0 1.104764 8.426987 4.471304 5 7 0 1.120741 11.248084 5.074892 6 7 0 2.166318 10.973987 5.903382 7 7 0 2.659357 12.733777 4.556364 8 7 0 -0.490572 7.369513 6.505590 9 7 0 3.756644 4.160800 12.007409 10 6 0 3.056733 11.889856 5.551094 11 6 0 1.437515 12.296480 4.284374 12 6 0 -0.094898 10.449899 5.110041 13 6 0 -0.041466 9.199826 4.173579 14 6 0 -1.346383 8.339973 4.380907 15 6 0 -1.371984 7.107309 3.453105 16 6 0 -1.471225 7.890896 5.818137 17 6 0 -2.190228 7.271362 8.072510 18 6 0 -0.870229 7.017374 7.791667 19 6 0 2.973520 4.646139 11.295502 20 6 0 0.117738 6.414245 8.703738 21 6 0 -0.128317 6.320486 10.085760 22 6 0 0.800708 5.740032 10.937698 23 6 0 2.010161 5.242748 10.420204 24 6 0 2.271091 5.336840 9.042604 25 6 0 1.332292 5.916718 8.199103 26 6 0 0.081075 9.646474 2.713329 27 6 0 1.194548 9.281766 1.947824 28 6 0 1.299029 9.705055 0.628940 29 6 0 0.331312 10.489807 0.015537 30 6 0 -0.784089 10.861225 0.765552 31 6 0 -0.885959 10.438023 2.083606 32 1 0 4.022875 11.955280 6.032954 33 1 0 0.759062 12.704010 3.548762 34 1 0 0.927973 7.982052 5.324787 35 1 0 -2.204336 8.973893 4.145443 36 1 0 -2.740779 7.067243 8.978707 37 1 0 -1.046122 6.717765 10.504939 38 1 0 0.600478 5.676157 12.001394 39 1 0 3.202774 4.953758 8.641158 40 1 0 1.532301 5.980702 7.136350 41 1 0 1.971004 8.669706 2.386648 42 1 0 0.448700 10.799494 -1.016377 43 1 0 -1.573082 11.472266 0.342315 44 1 0 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6.373426 9.578184 5.016087 5.980179 18 C 2.557327 6.388427 8.832118 4.112471 5.407748 19 C 8.219887 11.628835 12.320839 8.022265 9.258210 20 C 4.001463 7.675957 9.534102 4.789452 6.127033 21 C 4.719380 8.777712 10.900956 6.122087 7.137938 22 C 6.096935 10.005015 11.700690 7.009025 8.050686 23 C 6.792893 10.268750 11.278833 6.807975 8.088725 24 C 6.323225 9.350047 9.963960 5.639690 7.211715 25 C 5.005507 8.026959 9.022099 4.499966 6.182952 26 C 5.300393 2.383528 3.638969 2.371828 3.036946 27 C 6.462873 3.636082 2.356605 2.665832 3.694646 28 C 7.630965 4.088893 1.353199 4.054006 4.709482 29 C 7.877051 3.629171 2.361256 4.970645 5.176413 30 C 6.959353 2.352513 3.621515 4.819324 4.727414 31 C 5.639644 1.363844 4.078498 3.702479 3.691996 32 H 8.076943 6.926347 6.851120 4.837662 3.136940 33 H 6.800174 3.416032 5.214636 4.389023 2.140001 34 H 4.143395 4.800177 5.762855 0.978599 3.281245 35 H 2.856059 2.306862 6.253653 3.369783 4.134242 36 H 2.457690 7.282886 10.657079 6.078963 6.901488 37 H 4.441693 8.794826 11.434891 6.629668 7.396248 38 H 6.790844 10.869741 12.752351 8.032660 8.904688 39 H 7.147914 9.783625 9.796622 5.818302 7.528057 40 H 4.952099 7.402668 8.006747 3.642742 5.671358 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144626 43 H 7.395740 2.561517 4.521444 5.787325 5.450158 44 H 4.161955 2.324198 6.193534 3.374674 2.075413 45 H 3.535888 3.858048 6.797809 2.728489 2.050420 46 H 4.234612 4.669419 5.495941 2.655140 5.236106 47 H 3.475436 4.407758 6.599136 3.966403 5.998154 48 H 4.626666 3.486088 4.909610 3.388817 5.301094 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518181 6.518962 0.000000 9 N 9.284816 11.411312 7.655370 0.000000 10 C 1.325051 1.363670 5.824769 10.095156 0.000000 11 C 2.213894 1.325936 5.738146 11.454821 2.095660 12 C 2.452990 3.620577 3.404833 10.097565 3.492962 13 C 3.318762 4.464279 2.998335 10.059140 4.328123 14 C 4.647045 5.948298 2.487666 10.083149 5.775676 15 C 5.785728 7.008997 3.187994 10.400041 6.847471 16 C 4.769114 6.489012 1.306182 8.919154 6.046933 17 C 6.115068 8.106771 2.313807 7.779737 7.430924 18 C 5.333014 7.456704 1.386412 6.880439 6.646976 19 C 8.352737 10.532074 6.508454 1.164323 9.245355 20 C 5.729741 7.974774 2.472738 5.406838 6.968442 21 C 6.664287 8.914912 3.748241 4.842509 7.856566 22 C 7.389420 9.648237 4.895529 3.517927 8.480890 23 C 7.298847 9.535281 5.108913 2.596158 8.305877 24 C 6.453148 8.659779 4.265558 3.518523 7.466585 25 C 5.616218 7.842381 2.881221 4.843958 6.757516 26 C 4.035712 4.424450 4.460109 11.400980 4.684038 27 C 4.410713 4.567990 5.222027 11.575140 4.822180 28 C 5.493826 5.142793 6.572096 12.893727 5.664846 29 C 6.186145 5.574433 7.247932 13.985500 6.326962 30 C 5.925784 5.452892 6.725045 13.852555 6.221849 31 C 4.918775 4.894312 5.396853 12.626922 5.447579 32 H 2.103931 2.155355 6.451654 9.824403 1.081619 33 H 3.243082 2.151109 6.225855 12.390344 3.154595 34 H 3.289369 5.115375 1.944677 8.201267 4.455757 35 H 5.117944 6.161258 3.328860 10.977688 6.177179 36 H 6.985691 8.990450 3.357247 7.735435 8.283554 37 H 7.043404 9.236261 4.090013 5.644647 8.253758 38 H 8.228282 10.463148 5.853351 3.501104 9.287067 39 H 6.694238 8.803950 4.902788 3.502456 7.594688 40 H 5.182190 7.316461 2.533510 5.655701 6.305159 41 H 4.208952 4.658130 4.971472 10.773939 4.643478 42 H 7.131880 6.299516 8.320275 14.987786 7.149993 43 H 6.719885 6.104356 7.482671 14.762720 6.981471 44 H 3.280934 3.962767 4.100548 11.018308 4.133010 45 H 2.546196 4.197939 2.793379 9.263429 3.770261 46 H 5.695133 7.062961 3.013063 9.679679 6.749045 47 H 6.685299 7.990059 3.477051 10.572242 7.805692 48 H 6.124768 7.019457 4.197066 11.366636 7.045924 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959177 3.943260 2.582245 1.543028 0.000000 16 C 5.497488 2.990681 2.542061 1.510922 2.493438 17 C 7.263767 4.823870 4.851578 3.934709 4.694182 18 C 6.745054 4.424306 4.305869 3.689076 4.368406 19 C 10.490136 9.019909 8.974854 8.950844 9.297525 20 C 7.474843 5.407992 5.320446 4.953680 5.501705 21 C 8.474693 6.466139 6.576627 6.173116 6.793962 22 C 9.362653 7.546293 7.644131 7.373005 7.912596 23 C 9.366507 7.729393 7.673849 7.571809 7.965925 24 C 8.471847 6.870685 6.631589 6.620902 6.902829 25 C 7.485822 5.668236 5.373160 5.256052 5.590627 26 C 3.366102 2.533908 1.531941 2.554486 3.017617 27 C 3.821910 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751642 3.823173 4.789459 4.675308 29 C 4.765576 5.112458 4.369477 5.147126 5.114625 30 C 4.401998 4.418004 3.863468 4.443386 4.654079 31 C 3.700780 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680467 7.698244 33 H 1.080511 2.871908 3.648362 4.916317 5.989455 34 H 4.467257 2.680047 1.935992 2.488315 3.091630 35 H 4.931731 2.749322 2.174820 1.092419 2.157841 36 H 8.175563 5.780106 5.909607 4.970307 5.692757 37 H 8.716992 6.628618 6.874306 6.342357 7.070099 38 H 10.202045 8.412069 8.608311 8.304096 8.888873 39 H 8.718559 7.317854 6.965160 7.093026 7.244452 40 H 6.930498 5.169857 4.649464 4.630923 4.823942 41 H 4.127889 3.854077 2.743025 3.884694 3.841092 42 H 5.596130 6.160415 5.452966 6.196954 6.076462 43 H 5.028205 5.095240 4.710458 5.115943 5.363795 44 H 2.719191 1.090359 2.194286 2.818100 4.239626 45 H 3.304669 1.090116 2.184117 2.749412 4.203763 46 H 6.161665 4.254742 2.808726 2.179160 1.092200 47 H 6.900688 4.732166 3.531402 2.177362 1.092990 48 H 5.943969 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446015 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716120 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741540 3.034604 2.509771 3.726702 1.406883 22 C 5.999817 4.415877 3.784329 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776140 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345206 6.806882 27 C 4.901039 7.280811 6.598582 10.584558 7.417854 28 C 6.155749 8.573478 7.951980 11.923595 8.799275 29 C 6.608604 9.035008 8.600564 12.975644 9.598992 30 C 5.901154 8.261718 8.009302 12.791668 9.143507 31 C 4.558192 6.898973 6.654552 11.545586 7.811808 32 H 6.837434 8.043726 7.170667 9.067475 7.286031 33 H 5.769775 7.660044 7.279743 11.394959 8.157586 34 H 2.451092 4.216425 3.201505 7.138769 3.812061 35 H 2.123261 4.280265 4.347730 9.831734 5.720304 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850059 2.744478 2.735425 4.590659 2.165876 38 H 6.886922 5.076303 4.656570 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681926 3.413852 40 H 3.795747 4.049620 2.697458 4.599643 2.155377 41 H 4.922459 7.183331 6.325902 9.826587 6.958974 42 H 7.671807 10.100471 9.676035 13.993601 10.668672 43 H 6.543791 8.819545 8.708210 13.683563 9.917451 44 H 3.387992 5.158277 5.030336 9.923641 6.156448 45 H 2.581013 3.967935 3.578037 8.172764 4.522357 46 H 2.783114 4.824205 4.216664 8.614452 5.114686 47 H 2.696517 4.495004 4.406853 9.460594 5.595433 48 H 3.447994 5.727023 5.425842 10.279966 6.551898 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795301 2.418063 1.388919 0.000000 26 C 8.090661 9.133368 9.083506 7.964222 6.750580 27 C 8.760431 9.670410 9.421258 8.188851 7.100774 28 C 10.145151 11.056231 10.783633 9.529740 8.465221 29 C 10.908891 11.919493 11.773158 10.573729 9.427929 30 C 10.388197 11.498294 11.514661 10.409733 9.175232 31 C 9.031202 10.164198 10.240960 9.187855 7.922256 32 H 8.087554 8.547993 8.267833 7.478668 6.956699 33 H 9.179823 10.153576 10.220194 9.313630 8.247520 34 H 5.152030 6.045463 5.885421 4.756392 3.562410 35 H 6.829187 8.100795 8.429474 7.565697 6.187585 36 H 2.933968 4.259256 5.289435 5.302567 4.303649 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148477 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401783 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734047 7.449818 6.463089 42 H 11.985487 12.985453 12.810580 11.590720 10.466484 43 H 11.115885 12.278254 12.377817 11.318840 10.051588 44 H 7.135846 8.295842 8.602750 7.813015 6.571877 45 H 5.480619 6.578307 6.864944 6.128967 4.936109 46 H 6.471954 7.462184 7.345928 6.188011 4.956244 47 H 6.791188 7.951011 8.113840 7.150571 5.836800 48 H 7.859206 8.965436 8.970477 7.856293 6.571499 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646971 5.642287 6.456487 7.210032 7.214526 33 H 3.241318 3.803210 4.220268 4.191580 3.677422 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059153 5.017366 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256287 37 H 8.399828 9.209719 10.581068 11.231793 10.587379 38 H 10.114413 10.697084 12.085227 12.919151 12.451751 39 H 8.179593 8.219814 9.507613 10.643987 10.621601 40 H 5.925121 6.158888 7.501441 8.513541 8.352978 41 H 2.152354 1.081697 2.147799 3.409330 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763623 4.020940 4.963846 5.023570 4.083304 45 H 3.476512 4.508033 5.735799 6.163331 5.456551 46 H 3.342940 3.674562 4.752010 5.456795 5.238593 47 H 4.026977 4.747783 5.657959 5.979156 5.423295 48 H 2.687739 3.215530 3.948955 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480438 0.000000 33 H 3.160297 4.169446 0.000000 34 H 4.452797 5.085908 5.047740 0.000000 35 H 2.851836 7.157480 4.801201 3.490839 0.000000 36 H 7.895881 8.849711 8.573583 5.258112 5.223363 37 H 9.207868 8.551312 9.353193 5.685899 6.846515 38 H 11.101684 9.314637 10.993764 7.071173 8.969839 39 H 9.476096 7.516422 9.590132 5.034243 8.099986 40 H 7.158626 6.566279 7.659736 2.766292 5.645101 41 H 3.373577 5.319842 4.369774 3.192717 4.540854 42 H 3.394388 7.987718 4.956208 6.955433 6.084061 43 H 2.138665 7.995712 4.151794 6.577377 4.593923 44 H 2.832516 5.172579 2.672502 3.655911 2.563226 45 H 4.125180 4.624023 3.786714 2.567360 3.040732 46 H 4.264002 7.492775 6.346994 2.674799 3.066912 47 H 4.446169 8.656179 6.894365 3.899445 2.515164 48 H 3.082007 7.937904 5.821232 3.766714 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715480 2.456749 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778500 4.305684 4.962831 2.471749 0.000000 41 H 8.259784 8.878050 10.162825 7.378646 5.475661 42 H 11.135716 12.314046 13.990496 11.620049 9.532151 43 H 9.764989 11.232181 13.200506 11.583200 9.271439 44 H 6.047626 7.157065 9.108119 8.320275 6.121079 45 H 4.872294 5.596550 7.402714 6.687932 4.609998 46 H 5.834723 6.905019 8.484754 6.414595 4.083609 47 H 5.385445 6.972795 8.875944 7.571494 5.188641 48 H 6.721977 8.137125 9.952265 8.121937 5.739001 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507857 6.024332 4.558402 0.000000 45 H 4.587476 7.222376 6.106153 1.770738 0.000000 46 H 3.520440 6.409252 6.070400 4.785244 4.437070 47 H 4.920088 6.891044 5.999944 4.917363 4.848500 48 H 3.580913 5.149936 4.556891 4.432568 4.762615 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712087 0.0648100 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 3103.0143277535 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000003 0.000002 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3033 2558. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3644 3393. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 0.000000138 0.000002382 0.000001437 2 9 0.000000349 0.000002181 0.000001533 3 9 -0.000002241 -0.000000647 -0.000000802 4 8 -0.000000609 -0.000000482 -0.000000365 5 7 0.000001853 -0.000000784 0.000000200 6 7 0.000001872 -0.000001326 -0.000000717 7 7 0.000003001 -0.000001648 -0.000000381 8 7 -0.000000343 0.000000489 0.000000396 9 7 0.000000016 -0.000003669 -0.000002277 10 6 0.000002606 -0.000001962 -0.000000868 11 6 0.000002256 -0.000000667 0.000000141 12 6 0.000001410 0.000000440 0.000000548 13 6 -0.000000196 0.000000468 0.000000305 14 6 -0.000000620 0.000001457 0.000000816 15 6 -0.000002028 0.000001533 0.000000620 16 6 -0.000000356 0.000001286 0.000000762 17 6 0.000000563 0.000001499 0.000000933 18 6 0.000000081 0.000000387 0.000000493 19 6 -0.000000212 -0.000002813 -0.000002033 20 6 -0.000000028 -0.000000297 -0.000000305 21 6 0.000000685 -0.000000394 -0.000000224 22 6 0.000000605 -0.000001205 -0.000000687 23 6 0.000000007 -0.000002061 -0.000001356 24 6 -0.000000639 -0.000002051 -0.000001367 25 6 -0.000000761 -0.000001139 -0.000000788 26 6 -0.000000365 0.000000503 0.000000294 27 6 -0.000001184 -0.000000067 -0.000000323 28 6 -0.000001361 -0.000000019 -0.000000318 29 6 -0.000001113 0.000000779 0.000000318 30 6 -0.000000566 0.000001627 0.000000829 31 6 -0.000000238 0.000001490 0.000001013 32 1 0.000002863 -0.000002888 -0.000001290 33 1 0.000002124 0.000000014 0.000000357 34 1 -0.000000473 -0.000000363 -0.000000445 35 1 -0.000000325 0.000002160 0.000001297 36 1 0.000000596 0.000001782 0.000001315 37 1 0.000001084 0.000000266 0.000000399 38 1 0.000001075 -0.000001234 -0.000000590 39 1 -0.000001151 -0.000002653 -0.000001959 40 1 -0.000001091 -0.000001164 -0.000001011 41 1 -0.000001422 -0.000000748 -0.000000807 42 1 -0.000001469 0.000000934 0.000000278 43 1 -0.000000308 0.000002264 0.000001375 44 1 0.000001634 0.000001086 0.000000992 45 1 0.000001537 0.000000299 0.000000540 46 1 -0.000002449 0.000000913 0.000000079 47 1 -0.000002458 0.000002238 0.000000976 48 1 -0.000002349 0.000001803 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001308 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 0.000000232 RMS 0.000000045 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 23 24 25 26 DE= 1.00D-11 DEPred=-1.93D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00162 0.00230 0.00254 0.00456 0.00780 Eigenvalues --- 0.00808 0.00950 0.01152 0.01486 0.01589 Eigenvalues --- 0.01743 0.01862 0.01970 0.02006 0.02021 Eigenvalues --- 0.02083 0.02098 0.02118 0.02134 0.02142 Eigenvalues --- 0.02151 0.02162 0.02168 0.02188 0.02196 Eigenvalues --- 0.02216 0.02227 0.02242 0.02261 0.02405 Eigenvalues --- 0.02434 0.02533 0.03107 0.04332 0.04774 Eigenvalues --- 0.04963 0.05122 0.05275 0.05512 0.05559 Eigenvalues --- 0.05757 0.05939 0.06622 0.06957 0.07087 Eigenvalues --- 0.07578 0.08326 0.08390 0.09702 0.12447 Eigenvalues --- 0.14808 0.14878 0.15856 0.15934 0.15978 Eigenvalues --- 0.15995 0.16002 0.16004 0.16006 0.16019 Eigenvalues --- 0.16023 0.16040 0.16240 0.17240 0.18162 Eigenvalues --- 0.19045 0.20129 0.20653 0.22013 0.22047 Eigenvalues --- 0.22813 0.22953 0.23031 0.23517 0.23656 Eigenvalues --- 0.24067 0.24370 0.24646 0.24948 0.24995 Eigenvalues --- 0.25048 0.25158 0.25578 0.25774 0.26542 Eigenvalues --- 0.27390 0.27711 0.28242 0.29407 0.29921 Eigenvalues --- 0.32294 0.33479 0.34137 0.34281 0.34458 Eigenvalues --- 0.34578 0.34761 0.34960 0.35351 0.35361 Eigenvalues --- 0.35383 0.35434 0.35473 0.35484 0.35533 Eigenvalues --- 0.35725 0.35984 0.36082 0.36238 0.37601 Eigenvalues --- 0.38365 0.38539 0.40962 0.41248 0.41638 Eigenvalues --- 0.42771 0.43289 0.44664 0.44892 0.45611 Eigenvalues --- 0.46072 0.46245 0.46506 0.47066 0.47226 Eigenvalues --- 0.47621 0.48475 0.49039 0.49848 0.51521 Eigenvalues --- 0.51713 0.52524 0.54220 0.55711 0.57743 Eigenvalues --- 0.63233 0.66895 1.26756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.06051974D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.40852 0.24662 0.27023 -0.03642 0.11104 Iteration 1 RMS(Cart)= 0.00000489 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.559752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976954 7.982769 6.710166 2 9 0 -1.989582 10.824778 2.785399 3 9 0 2.388870 9.335571 -0.083010 4 8 0 1.104763 8.426985 4.471302 5 7 0 1.120743 11.248079 5.074894 6 7 0 2.166317 10.973981 5.903388 7 7 0 2.659365 12.733768 4.556371 8 7 0 -0.490572 7.369514 6.505589 9 7 0 3.756648 4.160811 12.007411 10 6 0 3.056735 11.889847 5.551102 11 6 0 1.437522 12.296474 4.284376 12 6 0 -0.094898 10.449898 5.110041 13 6 0 -0.041468 9.199825 4.173578 14 6 0 -1.346384 8.339973 4.380906 15 6 0 -1.371987 7.107309 3.453102 16 6 0 -1.471226 7.890894 5.818135 17 6 0 -2.190229 7.271358 8.072507 18 6 0 -0.870230 7.017372 7.791666 19 6 0 2.973523 4.646148 11.295504 20 6 0 0.117738 6.414245 8.703737 21 6 0 -0.128317 6.320486 10.085759 22 6 0 0.800708 5.740035 10.937698 23 6 0 2.010163 5.242754 10.420204 24 6 0 2.271094 5.336847 9.042604 25 6 0 1.332294 5.916722 8.199103 26 6 0 0.081073 9.646474 2.713328 27 6 0 1.194546 9.281766 1.947823 28 6 0 1.299027 9.705056 0.628938 29 6 0 0.331311 10.489809 0.015537 30 6 0 -0.784091 10.861228 0.765553 31 6 0 -0.885961 10.438025 2.083606 32 1 0 4.022876 11.955269 6.032966 33 1 0 0.759073 12.704005 3.548763 34 1 0 0.927972 7.982051 5.324785 35 1 0 -2.204337 8.973893 4.145443 36 1 0 -2.740780 7.067237 8.978704 37 1 0 -1.046123 6.717763 10.504937 38 1 0 0.600478 5.676159 12.001394 39 1 0 3.202778 4.953767 8.641160 40 1 0 1.532303 5.980706 7.136350 41 1 0 1.971002 8.669705 2.386646 42 1 0 0.448698 10.799498 -1.016377 43 1 0 -1.573083 11.472269 0.342316 44 1 0 -0.935220 11.089919 4.839643 45 1 0 -0.222624 10.126287 6.143151 46 1 0 -0.493196 6.482257 3.626121 47 1 0 -2.267539 6.510217 3.643090 48 1 0 -1.382180 7.413206 2.404552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488851 3.885240 5.645336 2.884987 0.000000 6 N 6.004289 5.197654 6.210546 3.108852 1.361894 7 N 7.679774 5.328536 5.757149 4.579564 2.200795 8 N 2.569052 5.293930 7.454275 2.793146 4.436946 9 N 9.381341 12.746494 13.222225 9.056803 10.258516 10 C 7.281078 5.852247 6.222025 4.119173 2.094447 11 C 6.631751 4.019685 5.361537 3.888267 1.350704 12 C 4.117447 3.022304 5.863328 2.437078 1.454686 13 C 4.066028 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735079 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305972 17 C 1.726562 6.373427 9.578183 5.016087 5.980178 18 C 2.557327 6.388427 8.832118 4.112471 5.407744 19 C 8.219887 11.628833 12.320840 8.022265 9.258200 20 C 4.001463 7.675957 9.534102 4.789451 6.127027 21 C 4.719380 8.777711 10.900956 6.122087 7.137933 22 C 6.096935 10.005014 11.700690 7.009025 8.050679 23 C 6.792893 10.268748 11.278833 6.807974 8.088716 24 C 6.323226 9.350046 9.963961 5.639689 7.211706 25 C 5.005507 8.026958 9.022099 4.499966 6.182944 26 C 5.300393 2.383528 3.638969 2.371827 3.036947 27 C 6.462873 3.636082 2.356605 2.665831 3.694646 28 C 7.630965 4.088894 1.353199 4.054005 4.709483 29 C 7.877051 3.629171 2.361256 4.970645 5.176415 30 C 6.959354 2.352513 3.621515 4.819324 4.727417 31 C 5.639645 1.363844 4.078498 3.702479 3.691999 32 H 8.076941 6.926351 6.851128 4.837661 3.136940 33 H 6.800180 3.416039 5.214629 4.389018 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281241 35 H 2.856058 2.306862 6.253654 3.369783 4.134242 36 H 2.457690 7.282886 10.657078 6.078963 6.901487 37 H 4.441693 8.794825 11.434891 6.629669 7.396245 38 H 6.790844 10.869739 12.752351 8.032660 8.904682 39 H 7.147914 9.783624 9.796622 5.818301 7.528047 40 H 4.952100 7.402667 8.006747 3.642740 5.671349 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144628 43 H 7.395741 2.561517 4.521444 5.787325 5.450161 44 H 4.161961 2.324198 6.193531 3.374674 2.075413 45 H 3.535889 3.858047 6.797809 2.728491 2.050420 46 H 4.234611 4.669419 5.495940 2.655140 5.236106 47 H 3.475432 4.407757 6.599136 3.966403 5.998154 48 H 4.626664 3.486088 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518173 6.518956 0.000000 9 N 9.284801 11.411294 7.655370 0.000000 10 C 1.325051 1.363670 5.824762 10.095137 0.000000 11 C 2.213894 1.325936 5.738142 11.454808 2.095660 12 C 2.452989 3.620578 3.404831 10.097561 3.492962 13 C 3.318763 4.464279 2.998334 10.059139 4.328124 14 C 4.647044 5.948298 2.487666 10.083150 5.775676 15 C 5.785728 7.008998 3.187996 10.400045 6.847471 16 C 4.769110 6.489011 1.306182 8.919154 6.046930 17 C 6.115063 8.106769 2.313807 7.779737 7.430919 18 C 5.333007 7.456699 1.386412 6.880439 6.646969 19 C 8.352723 10.532057 6.508454 1.164323 9.245337 20 C 5.729731 7.974765 2.472738 5.406838 6.968431 21 C 6.664277 8.914903 3.748240 4.842509 7.856555 22 C 7.389409 9.648225 4.895528 3.517927 8.480876 23 C 7.298834 9.535266 5.108913 2.596158 8.305860 24 C 6.453135 8.659763 4.265558 3.518524 7.466568 25 C 5.616206 7.842368 2.881221 4.843958 6.757502 26 C 4.035715 4.424452 4.460109 11.400979 4.684042 27 C 4.410717 4.567991 5.222027 11.575140 4.822184 28 C 5.493831 5.142795 6.572096 12.893727 5.664852 29 C 6.186151 5.574438 7.247932 13.985500 6.326969 30 C 5.925788 5.452898 6.725045 13.852555 6.221855 31 C 4.918778 4.894317 5.396853 12.626921 5.447584 32 H 2.103931 2.155355 6.451646 9.824380 1.081619 33 H 3.243082 2.151109 6.225852 12.390333 3.154595 34 H 3.289365 5.115369 1.944677 8.201266 4.455751 35 H 5.117943 6.161260 3.328860 10.977688 6.177180 36 H 6.985687 8.990449 3.357247 7.735435 8.283550 37 H 7.043396 9.236255 4.090013 5.644647 8.253750 38 H 8.228271 10.463137 5.853350 3.501103 9.287054 39 H 6.694224 8.803932 4.902788 3.502456 7.594669 40 H 5.182178 7.316448 2.533510 5.655701 6.305145 41 H 4.208956 4.658129 4.971472 10.773939 4.643481 42 H 7.131886 6.299521 8.320275 14.987786 7.150000 43 H 6.719890 6.104363 7.482671 14.762719 6.981478 44 H 3.280934 3.962768 4.100549 11.018305 4.133009 45 H 2.546195 4.197939 2.793377 9.263425 3.770260 46 H 5.695133 7.062960 3.013066 9.679685 6.749044 47 H 6.685298 7.990060 3.477053 10.572247 7.805692 48 H 6.124770 7.019458 4.197067 11.366641 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497488 2.990681 2.542061 1.510922 2.493438 17 C 7.263767 4.823871 4.851578 3.934709 4.694181 18 C 6.745051 4.424306 4.305869 3.689076 4.368407 19 C 10.490124 9.019905 8.974853 8.950844 9.297529 20 C 7.474837 5.407990 5.320445 4.953680 5.501707 21 C 8.474687 6.466137 6.576627 6.173116 6.793964 22 C 9.362645 7.546291 7.644130 7.373005 7.912599 23 C 9.366497 7.729389 7.673848 7.571809 7.965928 24 C 8.471835 6.870682 6.631588 6.620902 6.902834 25 C 7.485813 5.668233 5.373159 5.256053 5.590631 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751642 3.823173 4.789459 4.675309 29 C 4.765578 5.112457 4.369477 5.147126 5.114625 30 C 4.402002 4.418004 3.863468 4.443386 4.654079 31 C 3.700784 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680466 7.698244 33 H 1.080511 2.871908 3.648361 4.916319 5.989455 34 H 4.467252 2.680045 1.935992 2.488315 3.091632 35 H 4.931733 2.749322 2.174820 1.092420 2.157841 36 H 8.175564 5.780107 5.909607 4.970306 5.692756 37 H 8.716989 6.628617 6.874305 6.342356 7.070100 38 H 10.202037 8.412067 8.608311 8.304096 8.888875 39 H 8.718546 7.317850 6.965158 7.093027 7.244457 40 H 6.930488 5.169854 4.649463 4.630924 4.823946 41 H 4.127886 3.854077 2.743025 3.884694 3.841092 42 H 5.596132 6.160415 5.452966 6.196954 6.076462 43 H 5.028210 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818102 4.239628 45 H 3.304670 1.090116 2.184117 2.749411 4.203763 46 H 6.161664 4.254742 2.808726 2.179160 1.092200 47 H 6.900688 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716120 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741540 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584558 7.417854 28 C 6.155749 8.573478 7.951980 11.923595 8.799275 29 C 6.608604 9.035008 8.600564 12.975644 9.598992 30 C 5.901155 8.261718 8.009302 12.791668 9.143507 31 C 4.558192 6.898974 6.654552 11.545584 7.811808 32 H 6.837430 8.043719 7.170657 9.067453 7.286018 33 H 5.769776 7.660046 7.279742 11.394949 8.157582 34 H 2.451092 4.216425 3.201505 7.138768 3.812061 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656570 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049620 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826587 6.958974 42 H 7.671808 10.100471 9.676035 13.993601 10.668672 43 H 6.543792 8.819546 8.708210 13.683563 9.917451 44 H 3.387995 5.158282 5.030338 9.923639 6.156449 45 H 2.581012 3.967935 3.578037 8.172761 4.522355 46 H 2.783115 4.824205 4.216665 8.614457 5.114689 47 H 2.696517 4.495003 4.406854 9.460599 5.595436 48 H 3.447994 5.727022 5.425843 10.279970 6.551900 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090660 9.133368 9.083506 7.964221 6.750580 27 C 8.760431 9.670410 9.421257 8.188850 7.100774 28 C 10.145151 11.056231 10.783633 9.529740 8.465221 29 C 10.908890 11.919492 11.773157 10.573728 9.427929 30 C 10.388196 11.498293 11.514660 10.409732 9.175232 31 C 9.031202 10.164197 10.240959 9.187855 7.922255 32 H 8.087540 8.547976 8.267812 7.478648 6.956682 33 H 9.179820 10.153570 10.220186 9.313621 8.247512 34 H 5.152030 6.045463 5.885421 4.756392 3.562409 35 H 6.829186 8.100794 8.429474 7.565698 6.187585 36 H 2.933968 4.259256 5.289435 5.302567 4.303649 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148477 1.084260 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318793 9.114442 8.734047 7.449818 6.463089 42 H 11.985487 12.985452 12.810579 11.590720 10.466484 43 H 11.115885 12.278254 12.377816 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571876 45 H 5.480618 6.578305 6.864941 6.128964 4.936106 46 H 6.471957 7.462187 7.345933 6.188017 4.956249 47 H 6.791189 7.951014 8.113845 7.150576 5.836804 48 H 7.859208 8.965438 8.970481 7.856298 6.571503 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646976 5.642292 6.456494 7.210040 7.214533 33 H 3.241316 3.803205 4.220263 4.191578 3.677423 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256287 37 H 8.399827 9.209719 10.581068 11.231793 10.587378 38 H 10.114413 10.697084 12.085227 12.919150 12.451750 39 H 8.179592 8.219813 9.507613 10.643987 10.621601 40 H 5.925120 6.158887 7.501441 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763621 4.020938 4.963843 5.023568 4.083301 45 H 3.476512 4.508033 5.735799 6.163331 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423296 48 H 2.687739 3.215531 3.948956 4.255460 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480444 0.000000 33 H 3.160298 4.169446 0.000000 34 H 4.452797 5.085903 5.047735 0.000000 35 H 2.851836 7.157480 4.801204 3.490839 0.000000 36 H 7.895881 8.849704 8.573586 5.258113 5.223363 37 H 9.207867 8.551301 9.353192 5.685899 6.846514 38 H 11.101683 9.314620 10.993759 7.071173 8.969838 39 H 9.476095 7.516400 9.590120 5.034241 8.099986 40 H 7.158625 6.566263 7.659727 2.766291 5.645102 41 H 3.373577 5.319846 4.369767 3.192717 4.540854 42 H 3.394388 7.987727 4.956206 6.955433 6.084062 43 H 2.138665 7.995720 4.151797 6.577378 4.593924 44 H 2.832513 5.172578 2.672503 3.655911 2.563228 45 H 4.125179 4.624022 3.786715 2.567360 3.040729 46 H 4.264002 7.492774 6.346992 2.674801 3.066912 47 H 4.446169 8.656178 6.894366 3.899447 2.515164 48 H 3.082008 7.937906 5.821232 3.766716 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778500 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878050 10.162826 7.378645 5.475661 42 H 11.135716 12.314046 13.990496 11.620049 9.532151 43 H 9.764989 11.232181 13.200505 11.583200 9.271439 44 H 6.047631 7.157067 9.108119 8.320272 6.121078 45 H 4.872295 5.596550 7.402712 6.687929 4.609995 46 H 5.834722 6.905020 8.484757 6.414602 4.083615 47 H 5.385444 6.972796 8.875946 7.571500 5.188647 48 H 6.721976 8.137125 9.952267 8.121943 5.739005 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507855 6.024329 4.558400 0.000000 45 H 4.587478 7.222376 6.106152 1.770738 0.000000 46 H 3.520440 6.409252 6.070400 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917365 4.848499 48 H 3.580913 5.149936 4.556891 4.432568 4.762615 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712087 0.0648100 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 3103.0144587672 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000004 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3551 3375. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3072 2497. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 2 cycles NFock= 2 Conv=0.33D-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 0.000000161 0.000002349 0.000001476 2 9 0.000000394 0.000002188 0.000001514 3 9 -0.000002172 -0.000000664 -0.000000851 4 8 -0.000000593 -0.000000424 -0.000000378 5 7 0.000001950 -0.000000746 0.000000276 6 7 0.000001845 -0.000001345 -0.000000770 7 7 0.000003043 -0.000001536 -0.000000391 8 7 -0.000000430 0.000000429 0.000000316 9 7 -0.000000026 -0.000003648 -0.000002317 10 6 0.000002583 -0.000002063 -0.000000831 11 6 0.000002083 -0.000000815 0.000000096 12 6 0.000001422 0.000000500 0.000000514 13 6 -0.000000112 0.000000494 0.000000306 14 6 -0.000000678 0.000001444 0.000000834 15 6 -0.000002059 0.000001586 0.000000611 16 6 -0.000000288 0.000001321 0.000000770 17 6 0.000000448 0.000001475 0.000001033 18 6 0.000000150 0.000000504 0.000000408 19 6 -0.000000111 -0.000002876 -0.000001945 20 6 -0.000000047 -0.000000314 -0.000000246 21 6 0.000000630 -0.000000356 -0.000000257 22 6 0.000000547 -0.000001188 -0.000000645 23 6 -0.000000017 -0.000002059 -0.000001331 24 6 -0.000000646 -0.000002024 -0.000001499 25 6 -0.000000730 -0.000001147 -0.000000837 26 6 -0.000000380 0.000000532 0.000000307 27 6 -0.000001157 -0.000000079 -0.000000356 28 6 -0.000001450 -0.000000012 -0.000000245 29 6 -0.000001109 0.000000812 0.000000284 30 6 -0.000000557 0.000001621 0.000000817 31 6 -0.000000274 0.000001451 0.000000999 32 1 0.000002878 -0.000002874 -0.000001289 33 1 0.000002162 0.000000041 0.000000366 34 1 -0.000000471 -0.000000417 -0.000000402 35 1 -0.000000311 0.000002131 0.000001309 36 1 0.000000604 0.000001773 0.000001312 37 1 0.000001121 0.000000257 0.000000411 38 1 0.000001070 -0.000001225 -0.000000563 39 1 -0.000001134 -0.000002673 -0.000001963 40 1 -0.000001088 -0.000001177 -0.000000982 41 1 -0.000001427 -0.000000738 -0.000000792 42 1 -0.000001474 0.000000930 0.000000295 43 1 -0.000000310 0.000002255 0.000001395 44 1 0.000001628 0.000001048 0.000001021 45 1 0.000001539 0.000000313 0.000000499 46 1 -0.000002441 0.000000911 0.000000089 47 1 -0.000002422 0.000002252 0.000000967 48 1 -0.000002344 0.000001780 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001308 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 0.000000288 RMS 0.000000038 Search for a local minimum. Step number 27 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 25 27 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00154 0.00215 0.00235 0.00475 0.00629 Eigenvalues --- 0.00812 0.00925 0.01142 0.01444 0.01577 Eigenvalues --- 0.01745 0.01814 0.01958 0.02001 0.02021 Eigenvalues --- 0.02082 0.02097 0.02117 0.02126 0.02141 Eigenvalues --- 0.02152 0.02159 0.02163 0.02188 0.02194 Eigenvalues --- 0.02214 0.02226 0.02237 0.02246 0.02380 Eigenvalues --- 0.02427 0.02489 0.03116 0.04264 0.04594 Eigenvalues --- 0.04965 0.05072 0.05261 0.05500 0.05546 Eigenvalues --- 0.05781 0.05921 0.06617 0.06888 0.07060 Eigenvalues --- 0.07564 0.08213 0.08394 0.09655 0.12393 Eigenvalues --- 0.14621 0.14933 0.15757 0.15920 0.15956 Eigenvalues --- 0.15998 0.16002 0.16003 0.16009 0.16016 Eigenvalues --- 0.16037 0.16104 0.16252 0.17125 0.18045 Eigenvalues --- 0.18957 0.19410 0.20383 0.22014 0.22021 Eigenvalues --- 0.22562 0.22990 0.23109 0.23497 0.23670 Eigenvalues --- 0.23923 0.24234 0.24631 0.24789 0.24956 Eigenvalues --- 0.24996 0.25135 0.25426 0.25737 0.26394 Eigenvalues --- 0.26947 0.27809 0.28092 0.29403 0.29995 Eigenvalues --- 0.32402 0.33545 0.33864 0.34229 0.34376 Eigenvalues --- 0.34576 0.34704 0.34963 0.35136 0.35355 Eigenvalues --- 0.35384 0.35434 0.35448 0.35473 0.35539 Eigenvalues --- 0.35727 0.35998 0.36105 0.36180 0.37494 Eigenvalues --- 0.38265 0.38900 0.40908 0.41533 0.41702 Eigenvalues --- 0.42832 0.43433 0.44259 0.44889 0.45489 Eigenvalues --- 0.45860 0.46165 0.46296 0.46956 0.47250 Eigenvalues --- 0.47603 0.48410 0.49061 0.49800 0.51468 Eigenvalues --- 0.51690 0.52462 0.54241 0.57788 0.63151 Eigenvalues --- 0.64273 0.98886 1.29135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.64036858D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.28597 0.41877 0.12033 0.22105 -0.04611 Iteration 1 RMS(Cart)= 0.00000245 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 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-3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.469212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976954 7.982767 6.710165 2 9 0 -1.989582 10.824778 2.785399 3 9 0 2.388871 9.335573 -0.083010 4 8 0 1.104763 8.426985 4.471301 5 7 0 1.120742 11.248079 5.074895 6 7 0 2.166317 10.973980 5.903387 7 7 0 2.659364 12.733769 4.556372 8 7 0 -0.490572 7.369513 6.505588 9 7 0 3.756648 4.160812 12.007411 10 6 0 3.056735 11.889847 5.551102 11 6 0 1.437521 12.296475 4.284378 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041468 9.199824 4.173578 14 6 0 -1.346384 8.339972 4.380905 15 6 0 -1.371987 7.107308 3.453101 16 6 0 -1.471226 7.890893 5.818134 17 6 0 -2.190229 7.271357 8.072507 18 6 0 -0.870229 7.017371 7.791665 19 6 0 2.973523 4.646148 11.295504 20 6 0 0.117738 6.414245 8.703736 21 6 0 -0.128315 6.320491 10.085759 22 6 0 0.800710 5.740039 10.937698 23 6 0 2.010163 5.242755 10.420204 24 6 0 2.271092 5.336843 9.042604 25 6 0 1.332292 5.916718 8.199102 26 6 0 0.081074 9.646474 2.713328 27 6 0 1.194546 9.281767 1.947823 28 6 0 1.299028 9.705057 0.628939 29 6 0 0.331311 10.489810 0.015537 30 6 0 -0.784091 10.861229 0.765553 31 6 0 -0.885961 10.438025 2.083606 32 1 0 4.022876 11.955268 6.032965 33 1 0 0.759070 12.704007 3.548765 34 1 0 0.927972 7.982051 5.324785 35 1 0 -2.204337 8.973892 4.145442 36 1 0 -2.740780 7.067236 8.978703 37 1 0 -1.046120 6.717771 10.504938 38 1 0 0.600481 5.676167 12.001395 39 1 0 3.202775 4.953759 8.641159 40 1 0 1.532300 5.980698 7.136349 41 1 0 1.971002 8.669706 2.386646 42 1 0 0.448698 10.799499 -1.016376 43 1 0 -1.573083 11.472270 0.342316 44 1 0 -0.935221 11.089918 4.839643 45 1 0 -0.222624 10.126286 6.143151 46 1 0 -0.493195 6.482256 3.626120 47 1 0 -2.267539 6.510217 3.643089 48 1 0 -1.382179 7.413205 2.404552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488851 3.885240 5.645335 2.884987 0.000000 6 N 6.004289 5.197654 6.210544 3.108851 1.361894 7 N 7.679774 5.328535 5.757150 4.579565 2.200795 8 N 2.569052 5.293929 7.454275 2.793146 4.436946 9 N 9.381341 12.746494 13.222226 9.056803 10.258515 10 C 7.281079 5.852247 6.222024 4.119172 2.094447 11 C 6.631750 4.019685 5.361538 3.888268 1.350704 12 C 4.117447 3.022304 5.863327 2.437078 1.454686 13 C 4.066028 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735079 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251335 7.197982 2.955854 4.305972 17 C 1.726562 6.373426 9.578183 5.016087 5.980178 18 C 2.557327 6.388426 8.832118 4.112471 5.407744 19 C 8.219887 11.628833 12.320840 8.022265 9.258200 20 C 4.001463 7.675956 9.534102 4.789451 6.127027 21 C 4.719380 8.777709 10.900955 6.122086 7.137929 22 C 6.096935 10.005012 11.700689 7.009024 8.050676 23 C 6.792893 10.268748 11.278834 6.807974 8.088716 24 C 6.323225 9.350047 9.963962 5.639691 7.211708 25 C 5.005507 8.026959 9.022101 4.499967 6.182947 26 C 5.300393 2.383528 3.638969 2.371827 3.036947 27 C 6.462873 3.636082 2.356605 2.665831 3.694646 28 C 7.630965 4.088894 1.353199 4.054005 4.709483 29 C 7.877051 3.629171 2.361256 4.970645 5.176415 30 C 6.959354 2.352513 3.621515 4.819324 4.727417 31 C 5.639645 1.363844 4.078498 3.702479 3.691998 32 H 8.076942 6.926351 6.851126 4.837661 3.136940 33 H 6.800179 3.416039 5.214632 4.389020 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281241 35 H 2.856058 2.306862 6.253653 3.369783 4.134242 36 H 2.457690 7.282886 10.657078 6.078963 6.901487 37 H 4.441693 8.794822 11.434889 6.629666 7.396238 38 H 6.790844 10.869737 12.752350 8.032658 8.904677 39 H 7.147914 9.783626 9.796624 5.818304 7.528051 40 H 4.952100 7.402670 8.006750 3.642744 5.671355 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144628 43 H 7.395740 2.561517 4.521444 5.787325 5.450161 44 H 4.161960 2.324198 6.193531 3.374674 2.075413 45 H 3.535889 3.858047 6.797809 2.728490 2.050420 46 H 4.234611 4.669419 5.495941 2.655140 5.236106 47 H 3.475433 4.407758 6.599136 3.966403 5.998154 48 H 4.626664 3.486088 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518173 6.518956 0.000000 9 N 9.284801 11.411294 7.655370 0.000000 10 C 1.325051 1.363670 5.824762 10.095137 0.000000 11 C 2.213894 1.325936 5.738142 11.454807 2.095660 12 C 2.452989 3.620578 3.404831 10.097560 3.492962 13 C 3.318762 4.464279 2.998334 10.059139 4.328124 14 C 4.647044 5.948299 2.487666 10.083150 5.775676 15 C 5.785728 7.008998 3.187996 10.400046 6.847471 16 C 4.769110 6.489011 1.306182 8.919154 6.046930 17 C 6.115063 8.106769 2.313807 7.779737 7.430919 18 C 5.333007 7.456699 1.386412 6.880439 6.646969 19 C 8.352722 10.532057 6.508453 1.164323 9.245337 20 C 5.729731 7.974765 2.472738 5.406838 6.968430 21 C 6.664274 8.914899 3.748240 4.842509 7.856551 22 C 7.389406 9.648222 4.895528 3.517927 8.480873 23 C 7.298834 9.535266 5.108913 2.596158 8.305860 24 C 6.453138 8.659767 4.265558 3.518523 7.466572 25 C 5.616209 7.842372 2.881221 4.843958 6.757506 26 C 4.035714 4.424453 4.460109 11.400979 4.684041 27 C 4.410716 4.567991 5.222027 11.575140 4.822183 28 C 5.493830 5.142795 6.572096 12.893727 5.664851 29 C 6.186149 5.574439 7.247931 13.985500 6.326968 30 C 5.925787 5.452898 6.725045 13.852555 6.221855 31 C 4.918778 4.894317 5.396853 12.626921 5.447583 32 H 2.103931 2.155355 6.451646 9.824380 1.081619 33 H 3.243082 2.151109 6.225852 12.390333 3.154595 34 H 3.289364 5.115369 1.944677 8.201266 4.455751 35 H 5.117943 6.161260 3.328860 10.977688 6.177180 36 H 6.985687 8.990449 3.357247 7.735434 8.283551 37 H 7.043390 9.236248 4.090012 5.644647 8.253743 38 H 8.228266 10.463131 5.853350 3.501103 9.287049 39 H 6.694229 8.803939 4.902789 3.502456 7.594675 40 H 5.182185 7.316456 2.533511 5.655701 6.305153 41 H 4.208954 4.658129 4.971472 10.773940 4.643480 42 H 7.131885 6.299521 8.320275 14.987786 7.149999 43 H 6.719889 6.104363 7.482671 14.762719 6.981478 44 H 3.280934 3.962767 4.100548 11.018305 4.133009 45 H 2.546196 4.197939 2.793376 9.263425 3.770261 46 H 5.695132 7.062960 3.013066 9.679685 6.749044 47 H 6.685298 7.990060 3.477054 10.572247 7.805692 48 H 6.124769 7.019459 4.197067 11.366641 7.045925 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943261 2.582245 1.543028 0.000000 16 C 5.497488 2.990681 2.542061 1.510922 2.493438 17 C 7.263767 4.823871 4.851578 3.934709 4.694181 18 C 6.745051 4.424305 4.305869 3.689076 4.368408 19 C 10.490124 9.019904 8.974852 8.950844 9.297529 20 C 7.474837 5.407989 5.320445 4.953680 5.501707 21 C 8.474683 6.466134 6.576625 6.173116 6.793964 22 C 9.362641 7.546288 7.644129 7.373005 7.912599 23 C 9.366497 7.729389 7.673847 7.571809 7.965928 24 C 8.471838 6.870683 6.631589 6.620903 6.902833 25 C 7.485816 5.668235 5.373160 5.256053 5.590630 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821910 3.609269 2.547240 3.641867 3.685271 28 C 4.482953 4.751642 3.823173 4.789459 4.675309 29 C 4.765579 5.112457 4.369477 5.147126 5.114625 30 C 4.402002 4.418004 3.863468 4.443386 4.654079 31 C 3.700784 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680465 7.698243 33 H 1.080511 2.871908 3.648362 4.916319 5.989457 34 H 4.467252 2.680045 1.935992 2.488316 3.091632 35 H 4.931733 2.749322 2.174820 1.092420 2.157841 36 H 8.175563 5.780107 5.909607 4.970306 5.692756 37 H 8.716982 6.628612 6.874302 6.342355 7.070101 38 H 10.202032 8.412063 8.608309 8.304095 8.888876 39 H 8.718551 7.317853 6.965160 7.093028 7.244457 40 H 6.930495 5.169858 4.649466 4.630925 4.823945 41 H 4.127887 3.854077 2.743025 3.884694 3.841092 42 H 5.596133 6.160415 5.452966 6.196954 6.076462 43 H 5.028211 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818102 4.239628 45 H 3.304669 1.090116 2.184117 2.749411 4.203763 46 H 6.161664 4.254743 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242515 0.000000 21 C 4.741539 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561054 4.958509 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584558 7.417854 28 C 6.155749 8.573478 7.951980 11.923595 8.799275 29 C 6.608604 9.035008 8.600564 12.975644 9.598992 30 C 5.901155 8.261718 8.009302 12.791668 9.143506 31 C 4.558192 6.898973 6.654552 11.545584 7.811808 32 H 6.837430 8.043720 7.170657 9.067453 7.286018 33 H 5.769777 7.660045 7.279742 11.394949 8.157581 34 H 2.451093 4.216425 3.201505 7.138768 3.812061 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624386 2.945018 37 H 4.850057 2.744479 2.735424 4.590659 2.165876 38 H 6.886921 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897381 4.644297 2.681927 3.413852 40 H 3.795748 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826587 6.958974 42 H 7.671808 10.100471 9.676035 13.993601 10.668672 43 H 6.543792 8.819545 8.708210 13.683563 9.917451 44 H 3.387994 5.158281 5.030337 9.923638 6.156448 45 H 2.581012 3.967934 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614457 5.114690 47 H 2.696517 4.495003 4.406854 9.460599 5.595436 48 H 3.447994 5.727022 5.425843 10.279970 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795301 2.418063 1.388919 0.000000 26 C 8.090659 9.133366 9.083506 7.964223 6.750581 27 C 8.760430 9.670409 9.421258 8.188852 7.100776 28 C 10.145149 11.056230 10.783633 9.529742 8.465223 29 C 10.908889 11.919491 11.773157 10.573730 9.427930 30 C 10.388195 11.498292 11.514660 10.409734 9.175234 31 C 9.031200 10.164196 10.240959 9.187856 7.922257 32 H 8.087536 8.547972 8.267812 7.478652 6.956686 33 H 9.179816 10.153566 10.220186 9.313623 8.247515 34 H 5.152029 6.045462 5.885421 4.756393 3.562411 35 H 6.829185 8.100793 8.429474 7.565698 6.187586 36 H 2.933969 4.259256 5.289434 5.302566 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148477 1.084260 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734048 7.449819 6.463090 42 H 11.985486 12.985451 12.810580 11.590721 10.466486 43 H 11.115883 12.278252 12.377816 11.318840 10.051589 44 H 7.135844 8.295838 8.602747 7.813014 6.571877 45 H 5.480614 6.578302 6.864940 6.128965 4.936108 46 H 6.471958 7.462188 7.345934 6.188017 4.956248 47 H 6.791191 7.951016 8.113845 7.150576 5.836803 48 H 7.859208 8.965438 8.970481 7.856298 6.571502 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646975 5.642291 6.456493 7.210039 7.214533 33 H 3.241318 3.803207 4.220266 4.191581 3.677424 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017366 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256287 37 H 8.399824 9.209716 10.581066 11.231791 10.587375 38 H 10.114411 10.697082 12.085226 12.919148 12.451748 39 H 8.179595 8.219816 9.507616 10.643990 10.621603 40 H 5.925123 6.158891 7.501444 8.513544 8.352980 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763621 4.020938 4.963843 5.023568 4.083302 45 H 3.476512 4.508033 5.735799 6.163331 5.456550 46 H 3.342940 3.674563 4.752010 5.456795 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423296 48 H 2.687739 3.215531 3.948956 4.255459 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480443 0.000000 33 H 3.160300 4.169446 0.000000 34 H 4.452797 5.085902 5.047736 0.000000 35 H 2.851836 7.157480 4.801204 3.490840 0.000000 36 H 7.895881 8.849705 8.573586 5.258113 5.223363 37 H 9.207864 8.551294 9.353185 5.685897 6.846512 38 H 11.101681 9.314615 10.993754 7.071171 8.969837 39 H 9.476097 7.516407 9.590125 5.034244 8.099987 40 H 7.158628 6.566270 7.659734 2.766295 5.645103 41 H 3.373577 5.319845 4.369770 3.192717 4.540854 42 H 3.394388 7.987726 4.956208 6.955433 6.084062 43 H 2.138665 7.995719 4.151799 6.577378 4.593924 44 H 2.832514 5.172578 2.672503 3.655911 2.563228 45 H 4.125179 4.624023 3.786714 2.567360 3.040730 46 H 4.264003 7.492773 6.346994 2.674802 3.066912 47 H 4.446169 8.656177 6.894367 3.899447 2.515164 48 H 3.082008 7.937905 5.821233 3.766716 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307248 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317164 4.963720 4.311031 0.000000 40 H 4.778498 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878048 10.162824 7.378648 5.475664 42 H 11.135716 12.314043 13.990494 11.620051 9.532154 43 H 9.764989 11.232178 13.200503 11.583202 9.271442 44 H 6.047630 7.157061 9.108115 8.320274 6.121082 45 H 4.872295 5.596544 7.402707 6.687932 4.610000 46 H 5.834722 6.905022 8.484759 6.414601 4.083613 47 H 5.385444 6.972798 8.875948 7.571498 5.188644 48 H 6.721976 8.137126 9.952268 8.121942 5.739004 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507855 6.024329 4.558400 0.000000 45 H 4.587478 7.222376 6.106152 1.770738 0.000000 46 H 3.520440 6.409252 6.070400 4.785245 4.437071 47 H 4.920088 6.891045 5.999945 4.917365 4.848499 48 H 3.580913 5.149936 4.556891 4.432568 4.762615 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712087 0.0648100 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 3103.0144569290 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000003 0.000000 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2757 2662. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1341 714. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 2 cycles NFock= 2 Conv=0.80D-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 0.000000115 0.000002365 0.000001438 2 9 0.000000392 0.000002191 0.000001515 3 9 -0.000002182 -0.000000662 -0.000000849 4 8 -0.000000618 -0.000000425 -0.000000399 5 7 0.000002100 -0.000000724 0.000000300 6 7 0.000001732 -0.000001270 -0.000000830 7 7 0.000003062 -0.000001468 -0.000000494 8 7 -0.000000508 0.000000403 0.000000398 9 7 -0.000000076 -0.000003610 -0.000002362 10 6 0.000002560 -0.000002206 -0.000000693 11 6 0.000001963 -0.000000906 0.000000113 12 6 0.000001456 0.000000520 0.000000534 13 6 -0.000000100 0.000000521 0.000000306 14 6 -0.000000668 0.000001430 0.000000849 15 6 -0.000002055 0.000001610 0.000000625 16 6 -0.000000210 0.000001307 0.000000788 17 6 0.000000486 0.000001450 0.000001062 18 6 0.000000252 0.000000513 0.000000327 19 6 0.000000080 -0.000003000 -0.000001774 20 6 -0.000000049 -0.000000315 -0.000000241 21 6 0.000000618 -0.000000374 -0.000000358 22 6 0.000000414 -0.000001159 -0.000000625 23 6 -0.000000053 -0.000002032 -0.000001366 24 6 -0.000000640 -0.000001968 -0.000001635 25 6 -0.000000807 -0.000001088 -0.000000815 26 6 -0.000000355 0.000000500 0.000000317 27 6 -0.000001157 -0.000000079 -0.000000373 28 6 -0.000001460 -0.000000019 -0.000000225 29 6 -0.000001084 0.000000804 0.000000272 30 6 -0.000000543 0.000001622 0.000000806 31 6 -0.000000290 0.000001447 0.000001019 32 1 0.000002914 -0.000002849 -0.000001283 33 1 0.000002181 0.000000045 0.000000346 34 1 -0.000000482 -0.000000415 -0.000000398 35 1 -0.000000323 0.000002153 0.000001296 36 1 0.000000587 0.000001773 0.000001324 37 1 0.000001117 0.000000231 0.000000420 38 1 0.000001073 -0.000001256 -0.000000531 39 1 -0.000001094 -0.000002668 -0.000001951 40 1 -0.000001070 -0.000001162 -0.000000960 41 1 -0.000001433 -0.000000732 -0.000000795 42 1 -0.000001480 0.000000935 0.000000297 43 1 -0.000000318 0.000002263 0.000001393 44 1 0.000001621 0.000001055 0.000001009 45 1 0.000001540 0.000000317 0.000000490 46 1 -0.000002437 0.000000908 0.000000092 47 1 -0.000002431 0.000002239 0.000000969 48 1 -0.000002345 0.000001782 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001308 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 0.000000397 RMS 0.000000061 Search for a local minimum. Step number 28 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 24 25 28 Trust test= 0.00D+00 RLast= 8.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00152 0.00227 0.00292 0.00452 0.00689 Eigenvalues --- 0.00806 0.00909 0.01150 0.01554 0.01719 Eigenvalues --- 0.01771 0.01840 0.01949 0.01971 0.02020 Eigenvalues --- 0.02070 0.02084 0.02103 0.02123 0.02142 Eigenvalues --- 0.02150 0.02154 0.02163 0.02188 0.02188 Eigenvalues --- 0.02214 0.02222 0.02235 0.02276 0.02357 Eigenvalues --- 0.02427 0.02748 0.03090 0.03843 0.04360 Eigenvalues --- 0.04942 0.05186 0.05336 0.05452 0.05539 Eigenvalues --- 0.05744 0.05998 0.06592 0.06760 0.07084 Eigenvalues --- 0.07590 0.08034 0.08388 0.09599 0.12168 Eigenvalues --- 0.13568 0.14658 0.14822 0.15929 0.15949 Eigenvalues --- 0.15995 0.16003 0.16004 0.16010 0.16022 Eigenvalues --- 0.16038 0.16124 0.16190 0.16859 0.18115 Eigenvalues --- 0.18439 0.19144 0.20591 0.21600 0.22012 Eigenvalues --- 0.22445 0.22701 0.23013 0.23210 0.23349 Eigenvalues --- 0.23861 0.24203 0.24625 0.24868 0.24968 Eigenvalues --- 0.25004 0.25109 0.25374 0.25674 0.25929 Eigenvalues --- 0.27072 0.27489 0.28058 0.29339 0.29955 Eigenvalues --- 0.32409 0.32970 0.33464 0.34193 0.34364 Eigenvalues --- 0.34586 0.34700 0.34909 0.35035 0.35355 Eigenvalues --- 0.35384 0.35390 0.35434 0.35474 0.35539 Eigenvalues --- 0.35714 0.35993 0.36070 0.36136 0.37516 Eigenvalues --- 0.37953 0.38579 0.40554 0.41417 0.41975 Eigenvalues --- 0.42968 0.43051 0.43874 0.44877 0.45355 Eigenvalues --- 0.45766 0.46211 0.46339 0.46963 0.47214 Eigenvalues --- 0.47580 0.48374 0.49028 0.49833 0.51528 Eigenvalues --- 0.51627 0.52337 0.54055 0.57426 0.62449 Eigenvalues --- 0.63610 0.88629 1.26487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.59953762D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25014 0.26223 0.11260 0.35055 0.02448 Iteration 1 RMS(Cart)= 0.00000320 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 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0.00000 0.00000 2.12038 A80 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A81 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A82 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11445 0.00000 0.00000 0.00000 0.00000 3.11445 D3 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D4 -3.11493 0.00000 0.00000 0.00000 0.00000 -3.11493 D5 1.27615 0.00000 0.00000 0.00000 0.00000 1.27615 D6 -0.82421 0.00000 0.00000 0.00000 0.00000 -0.82421 D7 -2.92393 0.00000 0.00000 0.00000 0.00000 -2.92393 D8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D9 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D10 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D11 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D12 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12422 D13 0.02813 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13993 D71 3.10714 0.00000 0.00000 0.00000 0.00000 3.10714 D72 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D73 2.88912 0.00000 0.00001 0.00000 0.00000 2.88912 D74 -0.25437 0.00000 0.00001 0.00000 0.00000 -0.25437 D75 -0.26636 0.00000 0.00001 0.00000 0.00000 -0.26636 D76 2.87334 0.00000 0.00001 0.00000 0.00000 2.87334 D77 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D78 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D79 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D80 3.11572 0.00000 0.00000 0.00000 0.00000 3.11572 D81 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D82 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D83 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D84 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D85 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D88 0.01395 0.00000 0.00000 0.00000 0.00000 0.01395 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D92 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D95 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D96 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D101 -3.13032 0.00000 0.00000 0.00000 0.00000 -3.13032 D102 0.01207 0.00000 0.00000 0.00000 0.00000 0.01207 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D105 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D106 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D107 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.344613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976955 7.982768 6.710166 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335572 -0.083010 4 8 0 1.104762 8.426986 4.471301 5 7 0 1.120743 11.248078 5.074895 6 7 0 2.166315 10.973980 5.903390 7 7 0 2.659367 12.733766 4.556372 8 7 0 -0.490572 7.369514 6.505589 9 7 0 3.756649 4.160813 12.007411 10 6 0 3.056735 11.889845 5.551105 11 6 0 1.437525 12.296473 4.284377 12 6 0 -0.094899 10.449898 5.110040 13 6 0 -0.041468 9.199825 4.173577 14 6 0 -1.346385 8.339973 4.380906 15 6 0 -1.371988 7.107309 3.453102 16 6 0 -1.471226 7.890894 5.818135 17 6 0 -2.190229 7.271357 8.072507 18 6 0 -0.870229 7.017372 7.791666 19 6 0 2.973524 4.646149 11.295503 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320486 10.085759 22 6 0 0.800708 5.740035 10.937698 23 6 0 2.010163 5.242755 10.420204 24 6 0 2.271095 5.336848 9.042604 25 6 0 1.332294 5.916724 8.199103 26 6 0 0.081073 9.646474 2.713328 27 6 0 1.194546 9.281766 1.947823 28 6 0 1.299027 9.705056 0.628938 29 6 0 0.331310 10.489809 0.015536 30 6 0 -0.784091 10.861228 0.765552 31 6 0 -0.885961 10.438025 2.083605 32 1 0 4.022875 11.955266 6.032970 33 1 0 0.759076 12.704004 3.548762 34 1 0 0.927972 7.982052 5.324786 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740780 7.067237 8.978704 37 1 0 -1.046124 6.717762 10.504937 38 1 0 0.600478 5.676159 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532304 5.980708 7.136350 41 1 0 1.971002 8.669705 2.386646 42 1 0 0.448698 10.799497 -1.016377 43 1 0 -1.573084 11.472269 0.342315 44 1 0 -0.935220 11.089920 4.839642 45 1 0 -0.222626 10.126287 6.143150 46 1 0 -0.493196 6.482257 3.626120 47 1 0 -2.267540 6.510218 3.643090 48 1 0 -1.382181 7.413206 2.404552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488851 3.885242 5.645336 2.884986 0.000000 6 N 6.004287 5.197655 6.210547 3.108851 1.361894 7 N 7.679774 5.328538 5.757149 4.579562 2.200795 8 N 2.569052 5.293930 7.454274 2.793146 4.436945 9 N 9.381341 12.746494 13.222225 9.056803 10.258514 10 C 7.281077 5.852250 6.222026 4.119171 2.094447 11 C 6.631751 4.019687 5.361536 3.888265 1.350704 12 C 4.117448 3.022304 5.863327 2.437078 1.454686 13 C 4.066028 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735079 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305972 17 C 1.726562 6.373427 9.578183 5.016087 5.980178 18 C 2.557327 6.388427 8.832117 4.112471 5.407743 19 C 8.219888 11.628834 12.320839 8.022265 9.258199 20 C 4.001463 7.675957 9.534102 4.789451 6.127026 21 C 4.719380 8.777711 10.900956 6.122087 7.137932 22 C 6.096935 10.005014 11.700690 7.009025 8.050678 23 C 6.792893 10.268748 11.278833 6.807974 8.088714 24 C 6.323226 9.350046 9.963960 5.639689 7.211703 25 C 5.005507 8.026958 9.022099 4.499965 6.182942 26 C 5.300393 2.383528 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694646 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176416 30 C 6.959354 2.352513 3.621515 4.819324 4.727418 31 C 5.639645 1.363844 4.078498 3.702479 3.692000 32 H 8.076939 6.926354 6.851130 4.837660 3.136940 33 H 6.800181 3.416042 5.214627 4.389016 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281239 35 H 2.856058 2.306862 6.253654 3.369783 4.134242 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794826 11.434891 6.629669 7.396244 38 H 6.790844 10.869740 12.752351 8.032660 8.904681 39 H 7.147914 9.783624 9.796621 5.818301 7.528044 40 H 4.952100 7.402667 8.006746 3.642740 5.671347 41 H 6.606586 4.526540 2.591755 2.270478 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144629 43 H 7.395741 2.561517 4.521444 5.787325 5.450163 44 H 4.161963 2.324198 6.193530 3.374674 2.075414 45 H 3.535889 3.858046 6.797809 2.728491 2.050420 46 H 4.234610 4.669419 5.495940 2.655140 5.236105 47 H 3.475432 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518171 6.518954 0.000000 9 N 9.284798 11.411289 7.655371 0.000000 10 C 1.325051 1.363670 5.824759 10.095132 0.000000 11 C 2.213894 1.325936 5.738141 11.454805 2.095660 12 C 2.452989 3.620578 3.404832 10.097561 3.492962 13 C 3.318763 4.464279 2.998334 10.059139 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785728 7.008997 3.187996 10.400046 6.847471 16 C 4.769108 6.489010 1.306182 8.919154 6.046928 17 C 6.115060 8.106768 2.313807 7.779737 7.430917 18 C 5.333004 7.456697 1.386412 6.880439 6.646966 19 C 8.352720 10.532053 6.508454 1.164323 9.245333 20 C 5.729728 7.974763 2.472738 5.406838 6.968427 21 C 6.664274 8.914901 3.748240 4.842509 7.856551 22 C 7.389406 9.648223 4.895528 3.517928 8.480873 23 C 7.298831 9.535262 5.108913 2.596158 8.305856 24 C 6.453131 8.659759 4.265558 3.518524 7.466563 25 C 5.616203 7.842364 2.881221 4.843958 6.757497 26 C 4.035716 4.424453 4.460109 11.400979 4.684043 27 C 4.410718 4.567990 5.222027 11.575139 4.822185 28 C 5.493833 5.142796 6.572096 12.893726 5.664854 29 C 6.186153 5.574440 7.247931 13.985499 6.326971 30 C 5.925790 5.452901 6.725045 13.852555 6.221858 31 C 4.918780 4.894319 5.396853 12.626921 5.447586 32 H 2.103931 2.155355 6.451643 9.824373 1.081619 33 H 3.243081 2.151109 6.225851 12.390331 3.154595 34 H 3.289363 5.115366 1.944677 8.201266 4.455749 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990448 3.357247 7.735435 8.283548 37 H 7.043393 9.236254 4.090013 5.644647 8.253747 38 H 8.228268 10.463134 5.853350 3.501104 9.287051 39 H 6.694220 8.803927 4.902788 3.502456 7.594664 40 H 5.182174 7.316444 2.533510 5.655701 6.305140 41 H 4.208957 4.658127 4.971472 10.773939 4.643481 42 H 7.131888 6.299523 8.320275 14.987786 7.150003 43 H 6.719892 6.104367 7.482671 14.762719 6.981482 44 H 3.280933 3.962768 4.100550 11.018306 4.133009 45 H 2.546195 4.197939 2.793377 9.263426 3.770260 46 H 5.695132 7.062959 3.013066 9.679685 6.749043 47 H 6.685297 7.990059 3.477054 10.572247 7.805691 48 H 6.124770 7.019459 4.197067 11.366641 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433500 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959178 3.943261 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851578 3.934709 4.694181 18 C 6.745050 4.424306 4.305869 3.689076 4.368408 19 C 10.490122 9.019905 8.974853 8.950844 9.297529 20 C 7.474836 5.407990 5.320445 4.953680 5.501707 21 C 8.474686 6.466138 6.576627 6.173116 6.793964 22 C 9.362643 7.546291 7.644131 7.373005 7.912599 23 C 9.366495 7.729390 7.673848 7.571809 7.965928 24 C 8.471832 6.870681 6.631588 6.620902 6.902834 25 C 7.485810 5.668232 5.373158 5.256052 5.590631 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821908 3.609269 2.547240 3.641867 3.685271 28 C 4.482951 4.751641 3.823173 4.789459 4.675309 29 C 4.765579 5.112457 4.369477 5.147126 5.114625 30 C 4.402003 4.418004 3.863468 4.443386 4.654079 31 C 3.700785 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680465 7.698243 33 H 1.080511 2.871908 3.648361 4.916319 5.989456 34 H 4.467249 2.680045 1.935992 2.488316 3.091632 35 H 4.931734 2.749322 2.174820 1.092420 2.157841 36 H 8.175564 5.780108 5.909607 4.970306 5.692756 37 H 8.716988 6.628618 6.874306 6.342356 7.070100 38 H 10.202036 8.412068 8.608311 8.304096 8.888875 39 H 8.718542 7.317849 6.965158 7.093027 7.244458 40 H 6.930485 5.169853 4.649462 4.630924 4.823946 41 H 4.127883 3.854077 2.743025 3.884694 3.841092 42 H 5.596133 6.160415 5.452966 6.196954 6.076462 43 H 5.028213 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749411 4.203763 46 H 6.161663 4.254743 2.808726 2.179160 1.092200 47 H 6.900688 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716120 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741540 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431836 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791668 9.143507 31 C 4.558193 6.898974 6.654552 11.545585 7.811808 32 H 6.837428 8.043716 7.170654 9.067446 7.286013 33 H 5.769777 7.660047 7.279742 11.394947 8.157581 34 H 2.451092 4.216425 3.201505 7.138768 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656570 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599644 2.155377 41 H 4.922458 7.183330 6.325902 9.826587 6.958974 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683563 9.917451 44 H 3.387996 5.158283 5.030339 9.923640 6.156450 45 H 2.581011 3.967935 3.578037 8.172762 4.522356 46 H 2.783115 4.824205 4.216666 8.614458 5.114689 47 H 2.696517 4.495002 4.406854 9.460599 5.595436 48 H 3.447994 5.727022 5.425843 10.279970 6.551900 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795301 2.418063 1.388919 0.000000 26 C 8.090660 9.133368 9.083506 7.964221 6.750579 27 C 8.760431 9.670410 9.421257 8.188850 7.100774 28 C 10.145151 11.056231 10.783633 9.529739 8.465221 29 C 10.908890 11.919492 11.773157 10.573728 9.427929 30 C 10.388196 11.498293 11.514660 10.409732 9.175232 31 C 9.031202 10.164198 10.240959 9.187854 7.922255 32 H 8.087536 8.547971 8.267807 7.478642 6.956676 33 H 9.179820 10.153569 10.220184 9.313618 8.247510 34 H 5.152030 6.045463 5.885421 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933968 4.259256 5.289435 5.302567 4.303649 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734047 7.449817 6.463088 42 H 11.985487 12.985452 12.810579 11.590719 10.466484 43 H 11.115885 12.278254 12.377816 11.318839 10.051587 44 H 7.135849 8.295843 8.602749 7.813014 6.571876 45 H 5.480619 6.578306 6.864942 6.128964 4.936106 46 H 6.471957 7.462187 7.345934 6.188017 4.956249 47 H 6.791189 7.951014 8.113845 7.150577 5.836805 48 H 7.859208 8.965438 8.970481 7.856298 6.571503 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646977 5.642293 6.456497 7.210043 7.214537 33 H 3.241315 3.803203 4.220261 4.191578 3.677424 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256288 37 H 8.399828 9.209719 10.581068 11.231793 10.587378 38 H 10.114413 10.697084 12.085227 12.919150 12.451751 39 H 8.179592 8.219813 9.507612 10.643986 10.621600 40 H 5.925120 6.158887 7.501440 8.513540 8.352977 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963842 5.023567 4.083301 45 H 3.476512 4.508033 5.735799 6.163330 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657960 5.979157 5.423295 48 H 2.687739 3.215531 3.948957 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480446 0.000000 33 H 3.160300 4.169446 0.000000 34 H 4.452797 5.085900 5.047733 0.000000 35 H 2.851837 7.157480 4.801206 3.490840 0.000000 36 H 7.895882 8.849701 8.573588 5.258113 5.223363 37 H 9.207868 8.551297 9.353192 5.685899 6.846514 38 H 11.101684 9.314615 10.993759 7.071173 8.969838 39 H 9.476095 7.516393 9.590117 5.034241 8.099986 40 H 7.158625 6.566257 7.659725 2.766291 5.645102 41 H 3.373577 5.319847 4.369764 3.192717 4.540854 42 H 3.394388 7.987731 4.956206 6.955433 6.084062 43 H 2.138665 7.995723 4.151800 6.577378 4.593924 44 H 2.832513 5.172578 2.672504 3.655912 2.563229 45 H 4.125178 4.624022 3.786715 2.567361 3.040728 46 H 4.264002 7.492773 6.346992 2.674802 3.066912 47 H 4.446169 8.656177 6.894367 3.899448 2.515164 48 H 3.082007 7.937906 5.821232 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307245 0.000000 38 H 4.715480 2.456749 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778500 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878050 10.162826 7.378645 5.475660 42 H 11.135716 12.314046 13.990496 11.620048 9.532151 43 H 9.764990 11.232181 13.200506 11.583200 9.271439 44 H 6.047633 7.157069 9.108121 8.320272 6.121078 45 H 4.872295 5.596551 7.402713 6.687929 4.609995 46 H 5.834722 6.905020 8.484758 6.414602 4.083615 47 H 5.385443 6.972795 8.875946 7.571500 5.188647 48 H 6.721975 8.137125 9.952267 8.121943 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024328 4.558399 0.000000 45 H 4.587478 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785245 4.437071 47 H 4.920089 6.891045 5.999944 4.917365 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0144910077 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000003 0.000000 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1361 741. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3072 2497. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 3 cycles NFock= 3 Conv=0.62D-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 0.000000213 0.000002322 0.000001483 2 9 0.000000409 0.000002180 0.000001512 3 9 -0.000002153 -0.000000672 -0.000000866 4 8 -0.000000594 -0.000000420 -0.000000436 5 7 0.000001882 -0.000000652 0.000000149 6 7 0.000002008 -0.000001394 -0.000000627 7 7 0.000002878 -0.000001632 -0.000000404 8 7 -0.000000400 0.000000437 0.000000300 9 7 -0.000000013 -0.000003652 -0.000002299 10 6 0.000002560 -0.000002050 -0.000000852 11 6 0.000002237 -0.000000680 0.000000086 12 6 0.000001337 0.000000393 0.000000515 13 6 -0.000000087 0.000000497 0.000000316 14 6 -0.000000651 0.000001420 0.000000866 15 6 -0.000002060 0.000001623 0.000000629 16 6 -0.000000334 0.000001342 0.000000745 17 6 0.000000391 0.000001494 0.000001030 18 6 0.000000086 0.000000514 0.000000394 19 6 -0.000000294 -0.000002769 -0.000002122 20 6 -0.000000035 -0.000000315 -0.000000232 21 6 0.000000668 -0.000000390 -0.000000153 22 6 0.000000716 -0.000001249 -0.000000724 23 6 0.000000006 -0.000002070 -0.000001282 24 6 -0.000000682 -0.000002036 -0.000001325 25 6 -0.000000624 -0.000001211 -0.000000828 26 6 -0.000000411 0.000000540 0.000000321 27 6 -0.000001116 -0.000000099 -0.000000385 28 6 -0.000001496 0.000000006 -0.000000227 29 6 -0.000001117 0.000000819 0.000000285 30 6 -0.000000520 0.000001599 0.000000835 31 6 -0.000000293 0.000001474 0.000000976 32 1 0.000002868 -0.000002875 -0.000001294 33 1 0.000002176 0.000000014 0.000000386 34 1 -0.000000501 -0.000000424 -0.000000374 35 1 -0.000000317 0.000002155 0.000001297 36 1 0.000000613 0.000001772 0.000001311 37 1 0.000001093 0.000000273 0.000000411 38 1 0.000001060 -0.000001214 -0.000000593 39 1 -0.000001158 -0.000002660 -0.000001969 40 1 -0.000001094 -0.000001169 -0.000001012 41 1 -0.000001425 -0.000000739 -0.000000788 42 1 -0.000001476 0.000000932 0.000000301 43 1 -0.000000311 0.000002257 0.000001397 44 1 0.000001618 0.000001074 0.000001006 45 1 0.000001546 0.000000315 0.000000534 46 1 -0.000002432 0.000000904 0.000000095 47 1 -0.000002430 0.000002235 0.000000966 48 1 -0.000002343 0.000001781 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001307 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 0.000000245 RMS 0.000000032 Search for a local minimum. Step number 29 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 25 28 29 DE= -4.55D-12 DEPred=-2.34D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00130 0.00229 0.00299 0.00451 0.00684 Eigenvalues --- 0.00850 0.00940 0.01210 0.01561 0.01730 Eigenvalues --- 0.01792 0.01883 0.01973 0.01985 0.02021 Eigenvalues --- 0.02083 0.02091 0.02111 0.02124 0.02146 Eigenvalues --- 0.02150 0.02155 0.02164 0.02188 0.02193 Eigenvalues --- 0.02214 0.02226 0.02237 0.02251 0.02365 Eigenvalues --- 0.02432 0.03000 0.03144 0.04243 0.04539 Eigenvalues --- 0.05038 0.05212 0.05449 0.05534 0.05622 Eigenvalues --- 0.05760 0.06257 0.06615 0.06879 0.07094 Eigenvalues --- 0.07924 0.08372 0.08515 0.09533 0.11983 Eigenvalues --- 0.13961 0.14778 0.15667 0.15902 0.15938 Eigenvalues --- 0.15997 0.16003 0.16005 0.16009 0.16030 Eigenvalues --- 0.16044 0.16109 0.16300 0.17040 0.18163 Eigenvalues --- 0.18491 0.19517 0.20754 0.21866 0.21978 Eigenvalues --- 0.22270 0.22932 0.23075 0.23272 0.23619 Eigenvalues --- 0.23924 0.24106 0.24620 0.24780 0.24949 Eigenvalues --- 0.25014 0.25176 0.25390 0.25712 0.26557 Eigenvalues --- 0.26868 0.27447 0.27988 0.29391 0.29982 Eigenvalues --- 0.32527 0.33365 0.33567 0.34228 0.34379 Eigenvalues --- 0.34597 0.34689 0.34953 0.35124 0.35350 Eigenvalues --- 0.35383 0.35434 0.35454 0.35487 0.35545 Eigenvalues --- 0.35710 0.35965 0.36110 0.36165 0.37003 Eigenvalues --- 0.38001 0.38726 0.41164 0.41563 0.42579 Eigenvalues --- 0.43233 0.43413 0.44449 0.44890 0.45299 Eigenvalues --- 0.46221 0.46354 0.46979 0.47155 0.47543 Eigenvalues --- 0.48299 0.49086 0.49705 0.51357 0.51623 Eigenvalues --- 0.52305 0.54119 0.57149 0.61563 0.62494 Eigenvalues --- 0.66148 1.00408 1.32180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.93653972D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.73331 0.32254 -0.13654 -0.18438 0.26507 Iteration 1 RMS(Cart)= 0.00000345 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87045 0.00000 0.00000 0.00000 0.00000 1.87045 A24 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A25 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A28 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A31 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A32 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A33 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A34 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A35 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A38 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A39 1.98023 0.00000 0.00000 0.00000 0.00000 1.98023 A40 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A41 2.16186 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.576976D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982765 6.710164 2 9 0 -1.989584 10.824778 2.785399 3 9 0 2.388869 9.335573 -0.083011 4 8 0 1.104761 8.426985 4.471300 5 7 0 1.120743 11.248076 5.074898 6 7 0 2.166313 10.973975 5.903395 7 7 0 2.659373 12.733759 4.556377 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756652 4.160820 12.007411 10 6 0 3.056736 11.889838 5.551112 11 6 0 1.437529 12.296469 4.284379 12 6 0 -0.094900 10.449898 5.110040 13 6 0 -0.041470 9.199825 4.173577 14 6 0 -1.346386 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453100 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271354 8.072506 18 6 0 -0.870230 7.017371 7.791664 19 6 0 2.973527 4.646155 11.295504 20 6 0 0.117738 6.414247 8.703735 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800710 5.740038 10.937697 23 6 0 2.010165 5.242759 10.420204 24 6 0 2.271096 5.336851 9.042604 25 6 0 1.332295 5.916725 8.199102 26 6 0 0.081072 9.646475 2.713327 27 6 0 1.194545 9.281767 1.947822 28 6 0 1.299026 9.705057 0.628938 29 6 0 0.331309 10.489811 0.015536 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083605 32 1 0 4.022875 11.955257 6.032979 33 1 0 0.759084 12.704001 3.548762 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204339 8.973893 4.145443 36 1 0 -2.740781 7.067232 8.978702 37 1 0 -1.046123 6.717764 10.504936 38 1 0 0.600480 5.676164 12.001393 39 1 0 3.202780 4.953772 8.641159 40 1 0 1.532304 5.980708 7.136349 41 1 0 1.971000 8.669705 2.386645 42 1 0 0.448697 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935219 11.089921 4.839640 45 1 0 -0.222629 10.126287 6.143149 46 1 0 -0.493198 6.482257 3.626118 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382183 7.413207 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885244 5.645337 2.884985 0.000000 6 N 6.004285 5.197657 6.210551 3.108850 1.361894 7 N 7.679775 5.328543 5.757149 4.579559 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436942 9 N 9.381341 12.746493 13.222224 9.056801 10.258506 10 C 7.281076 5.852253 6.222030 4.119169 2.094447 11 C 6.631754 4.019691 5.361534 3.888262 1.350704 12 C 4.117450 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735077 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373428 9.578183 5.016087 5.980176 18 C 2.557327 6.388427 8.832117 4.112471 5.407740 19 C 8.219887 11.628832 12.320838 8.022264 9.258191 20 C 4.001463 7.675956 9.534101 4.789450 6.127021 21 C 4.719380 8.777710 10.900955 6.122086 7.137926 22 C 6.096935 10.005013 11.700689 7.009024 8.050672 23 C 6.792893 10.268747 11.278832 6.807973 8.088708 24 C 6.323226 9.350045 9.963959 5.639688 7.211697 25 C 5.005507 8.026957 9.022099 4.499965 6.182937 26 C 5.300394 2.383528 3.638969 2.371827 3.036949 27 C 6.462873 3.636082 2.356605 2.665831 3.694648 28 C 7.630965 4.088894 1.353199 4.054005 4.709485 29 C 7.877052 3.629171 2.361256 4.970645 5.176419 30 C 6.959355 2.352513 3.621515 4.819324 4.727421 31 C 5.639646 1.363844 4.078498 3.702479 3.692002 32 H 8.076937 6.926357 6.851135 4.837658 3.136940 33 H 6.800186 3.416046 5.214622 4.389013 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281237 35 H 2.856058 2.306863 6.253654 3.369783 4.134243 36 H 2.457690 7.282888 10.657078 6.078963 6.901486 37 H 4.441693 8.794825 11.434890 6.629668 7.396239 38 H 6.790844 10.869738 12.752350 8.032659 8.904674 39 H 7.147914 9.783623 9.796620 5.818300 7.528038 40 H 4.952100 7.402667 8.006746 3.642739 5.671342 41 H 6.606586 4.526540 2.591755 2.270478 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144631 43 H 7.395742 2.561517 4.521444 5.787325 5.450165 44 H 4.161967 2.324197 6.193528 3.374674 2.075414 45 H 3.535889 3.858045 6.797810 2.728492 2.050420 46 H 4.234609 4.669418 5.495940 2.655140 5.236105 47 H 3.475430 4.407757 6.599137 3.966403 5.998154 48 H 4.626662 3.486087 4.909612 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518166 6.518949 0.000000 9 N 9.284787 11.411275 7.655370 0.000000 10 C 1.325051 1.363670 5.824753 10.095118 0.000000 11 C 2.213894 1.325936 5.738138 11.454795 2.095660 12 C 2.452989 3.620577 3.404831 10.097558 3.492962 13 C 3.318763 4.464278 2.998334 10.059138 4.328123 14 C 4.647042 5.948298 2.487666 10.083150 5.775674 15 C 5.785727 7.008997 3.187997 10.400048 6.847470 16 C 4.769105 6.489008 1.306182 8.919154 6.046926 17 C 6.115056 8.106767 2.313807 7.779737 7.430913 18 C 5.332998 7.456693 1.386412 6.880439 6.646959 19 C 8.352709 10.532040 6.508453 1.164323 9.245318 20 C 5.729720 7.974755 2.472738 5.406838 6.968418 21 C 6.664265 8.914892 3.748240 4.842509 7.856541 22 C 7.389396 9.648212 4.895528 3.517927 8.480860 23 C 7.298821 9.535251 5.108913 2.596158 8.305843 24 C 6.453122 8.659748 4.265558 3.518524 7.466551 25 C 5.616195 7.842355 2.881221 4.843958 6.757487 26 C 4.035718 4.424454 4.460108 11.400978 4.684045 27 C 4.410721 4.567990 5.222026 11.575138 4.822187 28 C 5.493837 5.142797 6.572096 12.893725 5.664857 29 C 6.186157 5.574444 7.247931 13.985498 6.326976 30 C 5.925794 5.452905 6.725045 13.852553 6.221863 31 C 4.918783 4.894323 5.396853 12.626919 5.447589 32 H 2.103931 2.155355 6.451636 9.824355 1.081619 33 H 3.243081 2.151109 6.225850 12.390322 3.154595 34 H 3.289360 5.115361 1.944676 8.201265 4.455744 35 H 5.117942 6.161262 3.328860 10.977688 6.177180 36 H 6.985680 8.990447 3.357247 7.735435 8.283544 37 H 7.043384 9.236246 4.090012 5.644647 8.253737 38 H 8.228258 10.463123 5.853350 3.501103 9.287038 39 H 6.694211 8.803916 4.902788 3.502456 7.594652 40 H 5.182168 7.316436 2.533510 5.655701 6.305132 41 H 4.208959 4.658125 4.971472 10.773938 4.643482 42 H 7.131893 6.299527 8.320275 14.987784 7.150008 43 H 6.719895 6.104372 7.482671 14.762718 6.981487 44 H 3.280933 3.962768 4.100551 11.018304 4.133009 45 H 2.546194 4.197939 2.793376 9.263424 3.770260 46 H 5.695131 7.062956 3.013068 9.679688 6.749041 47 H 6.685296 7.990059 3.477055 10.572250 7.805690 48 H 6.124770 7.019459 4.197068 11.366643 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433499 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959177 3.943261 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263767 4.823873 4.851579 3.934709 4.694181 18 C 6.745048 4.424306 4.305869 3.689076 4.368408 19 C 10.490112 9.019902 8.974851 8.950844 9.297531 20 C 7.474831 5.407988 5.320445 4.953680 5.501708 21 C 8.474681 6.466135 6.576626 6.173116 6.793965 22 C 9.362636 7.546289 7.644129 7.373005 7.912600 23 C 9.366486 7.729387 7.673846 7.571809 7.965930 24 C 8.471824 6.870679 6.631587 6.620903 6.902836 25 C 7.485804 5.668231 5.373158 5.256053 5.590633 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821907 3.609269 2.547240 3.641867 3.685271 28 C 4.482951 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402006 4.418004 3.863468 4.443386 4.654079 31 C 3.700788 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680463 7.698242 33 H 1.080511 2.871908 3.648360 4.916320 5.989456 34 H 4.467245 2.680045 1.935992 2.488316 3.091633 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175564 5.780109 5.909607 4.970306 5.692756 37 H 8.716983 6.628616 6.874305 6.342356 7.070100 38 H 10.202029 8.412065 8.608310 8.304096 8.888876 39 H 8.718534 7.317847 6.965157 7.093027 7.244460 40 H 6.930479 5.169853 4.649462 4.630925 4.823948 41 H 4.127881 3.854077 2.743025 3.884694 3.841092 42 H 5.596135 6.160415 5.452966 6.196954 6.076462 43 H 5.028217 5.095240 4.710458 5.115944 5.363796 44 H 2.719193 1.090359 2.194286 2.818104 4.239629 45 H 3.304670 1.090116 2.184117 2.749409 4.203762 46 H 6.161661 4.254743 2.808726 2.179160 1.092200 47 H 6.900688 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806881 27 C 4.901039 7.280811 6.598581 10.584556 7.417854 28 C 6.155749 8.573478 7.951980 11.923593 8.799275 29 C 6.608604 9.035008 8.600564 12.975642 9.598992 30 C 5.901155 8.261719 8.009302 12.791666 9.143506 31 C 4.558193 6.898974 6.654552 11.545583 7.811807 32 H 6.837424 8.043711 7.170646 9.067429 7.286002 33 H 5.769778 7.660049 7.279741 11.394939 8.157578 34 H 2.451092 4.216425 3.201504 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183330 6.325902 9.826586 6.958973 42 H 7.671808 10.100472 9.676035 13.993599 10.668672 43 H 6.543793 8.819546 8.708210 13.683561 9.917451 44 H 3.387998 5.158287 5.030341 9.923638 6.156450 45 H 2.581011 3.967935 3.578036 8.172760 4.522355 46 H 2.783115 4.824205 4.216666 8.614460 5.114691 47 H 2.696517 4.495002 4.406854 9.460602 5.595437 48 H 3.447994 5.727021 5.425843 10.279972 6.551902 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133367 9.083505 7.964220 6.750579 27 C 8.760430 9.670409 9.421256 8.188849 7.100773 28 C 10.145150 11.056230 10.783632 9.529739 8.465220 29 C 10.908890 11.919491 11.773156 10.573727 9.427928 30 C 10.388196 11.498292 11.514659 10.409731 9.175232 31 C 9.031201 10.164196 10.240958 9.187854 7.922255 32 H 8.087523 8.547956 8.267791 7.478627 6.956665 33 H 9.179816 10.153564 10.220178 9.313612 8.247505 34 H 5.152029 6.045462 5.885420 4.756391 3.562408 35 H 6.829185 8.100793 8.429474 7.565697 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114440 8.734046 7.449816 6.463088 42 H 11.985486 12.985451 12.810578 11.590719 10.466484 43 H 11.115884 12.278253 12.377815 11.318838 10.051587 44 H 7.135848 8.295842 8.602748 7.813013 6.571876 45 H 5.480617 6.578304 6.864940 6.128963 4.936106 46 H 6.471959 7.462189 7.345936 6.188020 4.956251 47 H 6.791190 7.951016 8.113847 7.150579 5.836807 48 H 7.859209 8.965439 8.970483 7.856300 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646979 5.642297 6.456502 7.210049 7.214542 33 H 3.241314 3.803199 4.220258 4.191577 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779645 4.059154 5.017367 5.077760 4.123445 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209718 10.581067 11.231792 10.587377 38 H 10.114412 10.697083 12.085226 12.919149 12.451749 39 H 8.179591 8.219812 9.507612 10.643986 10.621600 40 H 5.925120 6.158887 7.501440 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763619 4.020936 4.963841 5.023565 4.083299 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342939 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657960 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255460 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480450 0.000000 33 H 3.160301 4.169447 0.000000 34 H 4.452797 5.085895 5.047730 0.000000 35 H 2.851837 7.157480 4.801208 3.490840 0.000000 36 H 7.895882 8.849696 8.573590 5.258113 5.223363 37 H 9.207867 8.551285 9.353189 5.685898 6.846513 38 H 11.101682 9.314600 10.993753 7.071172 8.969837 39 H 9.476094 7.516379 9.590110 5.034240 8.099986 40 H 7.158625 6.566247 7.659720 2.766290 5.645102 41 H 3.373577 5.319849 4.369759 3.192717 4.540854 42 H 3.394388 7.987737 4.956205 6.955433 6.084063 43 H 2.138665 7.995729 4.151803 6.577378 4.593925 44 H 2.832512 5.172578 2.672505 3.655912 2.563230 45 H 4.125178 4.624022 3.786716 2.567361 3.040726 46 H 4.264002 7.492771 6.346990 2.674803 3.066912 47 H 4.446169 8.656175 6.894367 3.899448 2.515164 48 H 3.082007 7.937907 5.821232 3.766718 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963719 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878049 10.162824 7.378644 5.475660 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232180 13.200504 11.583199 9.271439 44 H 6.047636 7.157069 9.108120 8.320271 6.121078 45 H 4.872295 5.596548 7.402710 6.687928 4.609995 46 H 5.834722 6.905022 8.484760 6.414605 4.083617 47 H 5.385442 6.972796 8.875948 7.571503 5.188649 48 H 6.721975 8.137126 9.952269 8.121945 5.739007 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507853 6.024326 4.558398 0.000000 45 H 4.587479 7.222376 6.106150 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785246 4.437071 47 H 4.920089 6.891045 5.999945 4.917367 4.848497 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0146382695 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3641 3395. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1341 714. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 3 cycles NFock= 3 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 0.000000267 0.000002293 0.000001526 2 9 0.000000439 0.000002168 0.000001498 3 9 -0.000002118 -0.000000685 -0.000000883 4 8 -0.000000568 -0.000000402 -0.000000444 5 7 0.000001816 -0.000000586 0.000000036 6 7 0.000002133 -0.000001462 -0.000000497 7 7 0.000002749 -0.000001711 -0.000000388 8 7 -0.000000320 0.000000431 0.000000276 9 7 -0.000000084 -0.000003610 -0.000002365 10 6 0.000002586 -0.000001985 -0.000000901 11 6 0.000002359 -0.000000558 0.000000036 12 6 0.000001238 0.000000332 0.000000513 13 6 -0.000000072 0.000000483 0.000000296 14 6 -0.000000658 0.000001411 0.000000845 15 6 -0.000002057 0.000001631 0.000000622 16 6 -0.000000412 0.000001364 0.000000749 17 6 0.000000355 0.000001511 0.000001045 18 6 -0.000000014 0.000000538 0.000000372 19 6 -0.000000069 -0.000002906 -0.000001916 20 6 -0.000000026 -0.000000323 -0.000000225 21 6 0.000000643 -0.000000379 -0.000000103 22 6 0.000000625 -0.000001217 -0.000000687 23 6 -0.000000079 -0.000002023 -0.000001347 24 6 -0.000000652 -0.000002029 -0.000001423 25 6 -0.000000593 -0.000001216 -0.000000871 26 6 -0.000000476 0.000000602 0.000000316 27 6 -0.000001122 -0.000000104 -0.000000351 28 6 -0.000001500 0.000000018 -0.000000253 29 6 -0.000001170 0.000000845 0.000000301 30 6 -0.000000521 0.000001578 0.000000891 31 6 -0.000000271 0.000001474 0.000000927 32 1 0.000002848 -0.000002886 -0.000001293 33 1 0.000002199 -0.000000029 0.000000428 34 1 -0.000000503 -0.000000444 -0.000000353 35 1 -0.000000312 0.000002143 0.000001305 36 1 0.000000628 0.000001776 0.000001286 37 1 0.000001097 0.000000265 0.000000402 38 1 0.000001061 -0.000001224 -0.000000586 39 1 -0.000001145 -0.000002662 -0.000001967 40 1 -0.000001095 -0.000001163 -0.000001012 41 1 -0.000001409 -0.000000752 -0.000000782 42 1 -0.000001471 0.000000928 0.000000301 43 1 -0.000000295 0.000002246 0.000001398 44 1 0.000001622 0.000001071 0.000001013 45 1 0.000001553 0.000000320 0.000000551 46 1 -0.000002435 0.000000904 0.000000094 47 1 -0.000002426 0.000002240 0.000000966 48 1 -0.000002343 0.000001780 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001306 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 0.000000116 RMS 0.000000016 Search for a local minimum. Step number 30 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 28 30 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00077 0.00230 0.00291 0.00411 0.00753 Eigenvalues --- 0.00860 0.00938 0.01168 0.01551 0.01693 Eigenvalues --- 0.01799 0.01808 0.01959 0.01996 0.02022 Eigenvalues --- 0.02080 0.02086 0.02111 0.02128 0.02143 Eigenvalues --- 0.02144 0.02154 0.02165 0.02188 0.02195 Eigenvalues --- 0.02214 0.02227 0.02238 0.02285 0.02347 Eigenvalues --- 0.02432 0.02626 0.03119 0.04333 0.04712 Eigenvalues --- 0.04984 0.05120 0.05391 0.05527 0.05545 Eigenvalues --- 0.05808 0.06089 0.06622 0.07036 0.07213 Eigenvalues --- 0.07797 0.08225 0.08414 0.09579 0.12161 Eigenvalues --- 0.14171 0.14866 0.15730 0.15929 0.15944 Eigenvalues --- 0.15999 0.16002 0.16009 0.16013 0.16035 Eigenvalues --- 0.16039 0.16103 0.16321 0.17185 0.18230 Eigenvalues --- 0.18584 0.20223 0.20716 0.21708 0.21993 Eigenvalues --- 0.22481 0.22951 0.23039 0.23206 0.23748 Eigenvalues --- 0.23874 0.24354 0.24584 0.24843 0.24969 Eigenvalues --- 0.25022 0.25168 0.25406 0.25757 0.26559 Eigenvalues --- 0.27254 0.27805 0.28024 0.29356 0.30011 Eigenvalues --- 0.32525 0.33537 0.33740 0.34280 0.34413 Eigenvalues --- 0.34577 0.34753 0.34967 0.35294 0.35354 Eigenvalues --- 0.35387 0.35450 0.35473 0.35510 0.35551 Eigenvalues --- 0.35667 0.35951 0.36060 0.36329 0.37005 Eigenvalues --- 0.38198 0.39230 0.41188 0.41607 0.42653 Eigenvalues --- 0.43301 0.44158 0.44261 0.44881 0.45284 Eigenvalues --- 0.46233 0.46283 0.46952 0.47144 0.47556 Eigenvalues --- 0.48429 0.49073 0.49848 0.51592 0.51697 Eigenvalues --- 0.52356 0.53540 0.55818 0.58442 0.61553 Eigenvalues --- 0.64524 0.86358 1.29351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.11582663D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.47683 0.38684 0.14024 0.01136 -0.01526 Iteration 1 RMS(Cart)= 0.00000248 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.078191D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976955 7.982766 6.710165 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388869 9.335572 -0.083011 4 8 0 1.104762 8.426984 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166316 10.973977 5.903390 7 7 0 2.659368 12.733764 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160816 12.007411 10 6 0 3.056736 11.889842 5.551106 11 6 0 1.437525 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371988 7.107309 3.453101 16 6 0 -1.471226 7.890894 5.818134 17 6 0 -2.190230 7.271356 8.072506 18 6 0 -0.870230 7.017372 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320487 10.085758 22 6 0 0.800708 5.740036 10.937697 23 6 0 2.010164 5.242757 10.420204 24 6 0 2.271095 5.336850 9.042604 25 6 0 1.332294 5.916724 8.199103 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299026 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015536 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885961 10.438025 2.083606 32 1 0 4.022876 11.955262 6.032971 33 1 0 0.759077 12.704005 3.548765 34 1 0 0.927972 7.982051 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067235 8.978703 37 1 0 -1.046124 6.717763 10.504936 38 1 0 0.600478 5.676161 12.001393 39 1 0 3.202780 4.953771 8.641160 40 1 0 1.532304 5.980708 7.136350 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448697 10.799498 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935219 11.089919 4.839642 45 1 0 -0.222626 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626120 47 1 0 -2.267540 6.510218 3.643089 48 1 0 -1.382181 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945272 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645336 2.884986 0.000000 6 N 6.004288 5.197655 6.210547 3.108850 1.361894 7 N 7.679775 5.328539 5.757150 4.579562 2.200795 8 N 2.569052 5.293929 7.454275 2.793145 4.436944 9 N 9.381341 12.746493 13.222225 9.056802 10.258510 10 C 7.281078 5.852250 6.222027 4.119171 2.094447 11 C 6.631752 4.019688 5.361537 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891826 4.903418 1.414131 2.521597 14 C 2.865625 3.022184 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980177 18 C 2.557327 6.388426 8.832118 4.112471 5.407742 19 C 8.219887 11.628832 12.320840 8.022264 9.258195 20 C 4.001463 7.675956 9.534102 4.789451 6.127024 21 C 4.719380 8.777710 10.900956 6.122087 7.137929 22 C 6.096935 10.005013 11.700690 7.009025 8.050675 23 C 6.792893 10.268747 11.278833 6.807974 8.088711 24 C 6.323226 9.350045 9.963960 5.639688 7.211701 25 C 5.005507 8.026957 9.022099 4.499965 6.182940 26 C 5.300393 2.383528 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176417 30 C 6.959354 2.352513 3.621515 4.819324 4.727419 31 C 5.639645 1.363844 4.078498 3.702479 3.692000 32 H 8.076940 6.926354 6.851130 4.837659 3.136940 33 H 6.800182 3.416043 5.214629 4.389017 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281239 35 H 2.856058 2.306862 6.253654 3.369782 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794825 11.434891 6.629669 7.396242 38 H 6.790844 10.869739 12.752351 8.032660 8.904678 39 H 7.147914 9.783623 9.796621 5.818300 7.528041 40 H 4.952100 7.402667 8.006746 3.642739 5.671345 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908901 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450163 44 H 4.161964 2.324197 6.193530 3.374674 2.075413 45 H 3.535889 3.858046 6.797810 2.728492 2.050420 46 H 4.234610 4.669419 5.495940 2.655140 5.236105 47 H 3.475431 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518953 0.000000 9 N 9.284794 11.411284 7.655370 0.000000 10 C 1.325051 1.363670 5.824758 10.095127 0.000000 11 C 2.213894 1.325936 5.738140 11.454801 2.095660 12 C 2.452989 3.620577 3.404831 10.097559 3.492962 13 C 3.318762 4.464279 2.998334 10.059138 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008998 3.187997 10.400047 6.847470 16 C 4.769108 6.489010 1.306182 8.919154 6.046928 17 C 6.115060 8.106768 2.313807 7.779737 7.430917 18 C 5.333003 7.456696 1.386412 6.880439 6.646964 19 C 8.352715 10.532048 6.508454 1.164323 9.245328 20 C 5.729726 7.974760 2.472738 5.406838 6.968424 21 C 6.664272 8.914898 3.748240 4.842509 7.856548 22 C 7.389403 9.648219 4.895528 3.517927 8.480869 23 C 7.298827 9.535258 5.108913 2.596158 8.305851 24 C 6.453127 8.659755 4.265558 3.518524 7.466559 25 C 5.616199 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684043 27 C 4.410718 4.567991 5.222027 11.575139 4.822185 28 C 5.493832 5.142797 6.572096 12.893726 5.664854 29 C 6.186153 5.574442 7.247931 13.985499 6.326972 30 C 5.925790 5.452902 6.725045 13.852554 6.221859 31 C 4.918780 4.894320 5.396853 12.626920 5.447586 32 H 2.103931 2.155355 6.451641 9.824368 1.081619 33 H 3.243082 2.151109 6.225851 12.390327 3.154595 34 H 3.289362 5.115366 1.944676 8.201266 4.455748 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990448 3.357247 7.735435 8.283548 37 H 7.043391 9.236251 4.090012 5.644647 8.253745 38 H 8.228265 10.463130 5.853350 3.501103 9.287047 39 H 6.694216 8.803923 4.902788 3.502456 7.594659 40 H 5.182171 7.316441 2.533510 5.655701 6.305137 41 H 4.208956 4.658128 4.971472 10.773939 4.643481 42 H 7.131888 6.299525 8.320275 14.987785 7.150003 43 H 6.719892 6.104368 7.482671 14.762719 6.981482 44 H 3.280934 3.962768 4.100549 11.018304 4.133009 45 H 2.546195 4.197939 2.793376 9.263424 3.770260 46 H 5.695131 7.062959 3.013067 9.679687 6.749042 47 H 6.685297 7.990060 3.477054 10.572248 7.805691 48 H 6.124769 7.019459 4.197068 11.366642 7.045925 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990681 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851578 3.934709 4.694181 18 C 6.745049 4.424306 4.305869 3.689076 4.368408 19 C 10.490118 9.019903 8.974852 8.950844 9.297530 20 C 7.474834 5.407989 5.320445 4.953680 5.501708 21 C 8.474684 6.466136 6.576626 6.173116 6.793964 22 C 9.362640 7.546290 7.644130 7.373005 7.912599 23 C 9.366491 7.729388 7.673847 7.571809 7.965929 24 C 8.471829 6.870680 6.631587 6.620903 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533908 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482953 4.751642 3.823173 4.789459 4.675309 29 C 4.765581 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700786 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680464 7.698243 33 H 1.080511 2.871908 3.648362 4.916320 5.989457 34 H 4.467249 2.680045 1.935992 2.488316 3.091632 35 H 4.931734 2.749322 2.174820 1.092420 2.157841 36 H 8.175564 5.780108 5.909607 4.970306 5.692756 37 H 8.716986 6.628617 6.874305 6.342356 7.070100 38 H 10.202033 8.412066 8.608310 8.304096 8.888875 39 H 8.718539 7.317847 6.965157 7.093027 7.244459 40 H 6.930483 5.169852 4.649462 4.630924 4.823947 41 H 4.127884 3.854077 2.743025 3.884694 3.841092 42 H 5.596135 6.160415 5.452966 6.196954 6.076462 43 H 5.028214 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304669 1.090116 2.184117 2.749410 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943971 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791667 9.143506 31 C 4.558192 6.898974 6.654552 11.545584 7.811807 32 H 6.837427 8.043716 7.170652 9.067441 7.286010 33 H 5.769777 7.660047 7.279741 11.394944 8.157580 34 H 2.451092 4.216425 3.201505 7.138768 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826587 6.958974 42 H 7.671808 10.100471 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683562 9.917450 44 H 3.387996 5.158284 5.030339 9.923638 6.156449 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460600 5.595436 48 H 3.447994 5.727022 5.425843 10.279971 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090660 9.133367 9.083505 7.964221 6.750579 27 C 8.760431 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056231 10.783632 9.529740 8.465221 29 C 10.908890 11.919492 11.773157 10.573728 9.427929 30 C 10.388196 11.498293 11.514659 10.409732 9.175232 31 C 9.031201 10.164197 10.240958 9.187854 7.922255 32 H 8.087533 8.547967 8.267802 7.478637 6.956673 33 H 9.179818 10.153567 10.220182 9.313616 8.247508 34 H 5.152030 6.045462 5.885420 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933968 4.259256 5.289435 5.302567 4.303649 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318793 9.114441 8.734047 7.449817 6.463088 42 H 11.985487 12.985452 12.810579 11.590719 10.466484 43 H 11.115884 12.278253 12.377816 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813012 6.571875 45 H 5.480617 6.578304 6.864940 6.128963 4.936105 46 H 6.471958 7.462188 7.345935 6.188019 4.956250 47 H 6.791190 7.951015 8.113846 7.150578 5.836806 48 H 7.859208 8.965438 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646977 5.642293 6.456497 7.210044 7.214537 33 H 3.241317 3.803205 4.220263 4.191580 3.677426 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256288 37 H 8.399827 9.209719 10.581068 11.231793 10.587378 38 H 10.114412 10.697084 12.085227 12.919150 12.451750 39 H 8.179591 8.219813 9.507613 10.643986 10.621600 40 H 5.925120 6.158887 7.501440 8.513541 8.352977 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963842 5.023566 4.083300 45 H 3.476512 4.508033 5.735800 6.163331 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657960 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255460 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480446 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085898 5.047734 0.000000 35 H 2.851836 7.157480 4.801206 3.490840 0.000000 36 H 7.895882 8.849701 8.573588 5.258113 5.223363 37 H 9.207867 8.551294 9.353190 5.685899 6.846513 38 H 11.101683 9.314611 10.993756 7.071173 8.969838 39 H 9.476094 7.516388 9.590114 5.034241 8.099986 40 H 7.158625 6.566254 7.659724 2.766290 5.645102 41 H 3.373577 5.319846 4.369766 3.192717 4.540854 42 H 3.394388 7.987731 4.956208 6.955433 6.084062 43 H 2.138665 7.995724 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672503 3.655911 2.563229 45 H 4.125178 4.624022 3.786715 2.567360 3.040728 46 H 4.264002 7.492772 6.346993 2.674802 3.066912 47 H 4.446169 8.656176 6.894368 3.899448 2.515164 48 H 3.082008 7.937906 5.821234 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963719 4.311031 0.000000 40 H 4.778500 4.305684 4.962831 2.471748 0.000000 41 H 8.259784 8.878050 10.162826 7.378645 5.475660 42 H 11.135716 12.314045 13.990496 11.620048 9.532151 43 H 9.764990 11.232180 13.200505 11.583199 9.271439 44 H 6.047634 7.157068 9.108119 8.320270 6.121077 45 H 4.872295 5.596549 7.402711 6.687927 4.609994 46 H 5.834722 6.905021 8.484758 6.414604 4.083616 47 H 5.385443 6.972796 8.875946 7.571502 5.188648 48 H 6.721975 8.137126 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024328 4.558399 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070400 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145546356 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= -0.000002 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2833 2711. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 2 cycles NFock= 2 Conv=0.61D-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 0.000000224 0.000002310 0.000001506 2 9 0.000000413 0.000002181 0.000001507 3 9 -0.000002151 -0.000000674 -0.000000861 4 8 -0.000000568 -0.000000418 -0.000000408 5 7 0.000001831 -0.000000585 0.000000068 6 7 0.000002074 -0.000001434 -0.000000495 7 7 0.000002781 -0.000001700 -0.000000420 8 7 -0.000000355 0.000000433 0.000000311 9 7 -0.000000120 -0.000003578 -0.000002404 10 6 0.000002559 -0.000002013 -0.000000879 11 6 0.000002365 -0.000000593 0.000000020 12 6 0.000001280 0.000000359 0.000000521 13 6 -0.000000090 0.000000475 0.000000308 14 6 -0.000000680 0.000001416 0.000000841 15 6 -0.000002053 0.000001614 0.000000622 16 6 -0.000000371 0.000001344 0.000000750 17 6 0.000000395 0.000001486 0.000001042 18 6 0.000000068 0.000000519 0.000000387 19 6 0.000000170 -0.000003058 -0.000001691 20 6 -0.000000026 -0.000000332 -0.000000217 21 6 0.000000608 -0.000000346 -0.000000242 22 6 0.000000434 -0.000001134 -0.000000611 23 6 -0.000000115 -0.000001996 -0.000001397 24 6 -0.000000627 -0.000002009 -0.000001639 25 6 -0.000000719 -0.000001153 -0.000000871 26 6 -0.000000437 0.000000569 0.000000329 27 6 -0.000001114 -0.000000098 -0.000000379 28 6 -0.000001482 0.000000011 -0.000000258 29 6 -0.000001140 0.000000826 0.000000305 30 6 -0.000000519 0.000001597 0.000000836 31 6 -0.000000292 0.000001481 0.000000950 32 1 0.000002861 -0.000002885 -0.000001279 33 1 0.000002191 -0.000000020 0.000000414 34 1 -0.000000482 -0.000000426 -0.000000377 35 1 -0.000000313 0.000002138 0.000001310 36 1 0.000000620 0.000001777 0.000001288 37 1 0.000001129 0.000000250 0.000000407 38 1 0.000001079 -0.000001233 -0.000000543 39 1 -0.000001109 -0.000002683 -0.000001956 40 1 -0.000001088 -0.000001177 -0.000000978 41 1 -0.000001418 -0.000000750 -0.000000782 42 1 -0.000001474 0.000000929 0.000000305 43 1 -0.000000300 0.000002250 0.000001401 44 1 0.000001622 0.000001073 0.000001012 45 1 0.000001550 0.000000317 0.000000529 46 1 -0.000002443 0.000000909 0.000000089 47 1 -0.000002422 0.000002248 0.000000966 48 1 -0.000002345 0.000001782 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001306 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 0.000000286 RMS 0.000000031 Search for a local minimum. Step number 31 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 31 Trust test= 0.00D+00 RLast= 9.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00102 0.00228 0.00273 0.00334 0.00403 Eigenvalues --- 0.00826 0.00916 0.00970 0.01463 0.01584 Eigenvalues --- 0.01733 0.01830 0.01972 0.02004 0.02022 Eigenvalues --- 0.02079 0.02086 0.02106 0.02133 0.02142 Eigenvalues --- 0.02146 0.02154 0.02163 0.02188 0.02194 Eigenvalues --- 0.02213 0.02227 0.02233 0.02284 0.02325 Eigenvalues --- 0.02429 0.02492 0.03137 0.04258 0.04707 Eigenvalues --- 0.04860 0.05080 0.05118 0.05505 0.05554 Eigenvalues --- 0.05810 0.05934 0.06623 0.06924 0.07167 Eigenvalues --- 0.07561 0.08088 0.08391 0.09439 0.12135 Eigenvalues --- 0.13901 0.14754 0.15524 0.15758 0.15938 Eigenvalues --- 0.15978 0.16002 0.16006 0.16012 0.16035 Eigenvalues --- 0.16039 0.16145 0.16327 0.17179 0.18070 Eigenvalues --- 0.18492 0.20092 0.20486 0.21550 0.21990 Eigenvalues --- 0.22090 0.22806 0.23015 0.23115 0.23501 Eigenvalues --- 0.23820 0.24043 0.24450 0.24880 0.24979 Eigenvalues --- 0.25051 0.25220 0.25373 0.25772 0.26378 Eigenvalues --- 0.27014 0.27798 0.28179 0.29486 0.29930 Eigenvalues --- 0.32549 0.33094 0.33470 0.34233 0.34354 Eigenvalues --- 0.34546 0.34698 0.34919 0.35035 0.35172 Eigenvalues --- 0.35384 0.35414 0.35447 0.35470 0.35510 Eigenvalues --- 0.35643 0.35934 0.36050 0.36201 0.37070 Eigenvalues --- 0.38036 0.39115 0.40539 0.41571 0.42008 Eigenvalues --- 0.42776 0.43373 0.44677 0.45028 0.45156 Eigenvalues --- 0.46148 0.46302 0.46951 0.47229 0.47554 Eigenvalues --- 0.48506 0.49114 0.49782 0.51549 0.51693 Eigenvalues --- 0.52219 0.53858 0.57341 0.58248 0.62166 Eigenvalues --- 0.65313 0.84076 1.29261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.31584297D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.21534 0.53569 0.13386 0.08736 0.02774 Iteration 1 RMS(Cart)= 0.00000110 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 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-3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.396497D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982766 6.710165 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083011 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248076 5.074897 6 7 0 2.166315 10.973977 5.903392 7 7 0 2.659370 12.733762 4.556376 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756651 4.160818 12.007411 10 6 0 3.056736 11.889841 5.551109 11 6 0 1.437527 12.296471 4.284379 12 6 0 -0.094899 10.449898 5.110040 13 6 0 -0.041469 9.199825 4.173577 14 6 0 -1.346386 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017372 7.791665 19 6 0 2.973526 4.646153 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336850 9.042604 25 6 0 1.332294 5.916724 8.199102 26 6 0 0.081072 9.646474 2.713327 27 6 0 1.194545 9.281767 1.947822 28 6 0 1.299026 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015536 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083605 32 1 0 4.022875 11.955260 6.032974 33 1 0 0.759080 12.704003 3.548763 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145442 36 1 0 -2.740781 7.067234 8.978702 37 1 0 -1.046123 6.717764 10.504936 38 1 0 0.600479 5.676163 12.001393 39 1 0 3.202779 4.953770 8.641159 40 1 0 1.532304 5.980707 7.136349 41 1 0 1.971001 8.669706 2.386645 42 1 0 0.448697 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222628 10.126287 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488851 3.885243 5.645336 2.884986 0.000000 6 N 6.004286 5.197656 6.210549 3.108850 1.361894 7 N 7.679775 5.328541 5.757149 4.579561 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436943 9 N 9.381341 12.746493 13.222224 9.056802 10.258509 10 C 7.281077 5.852251 6.222028 4.119170 2.094447 11 C 6.631752 4.019690 5.361535 3.888264 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980177 18 C 2.557327 6.388427 8.832117 4.112471 5.407741 19 C 8.219888 11.628832 12.320839 8.022264 9.258194 20 C 4.001463 7.675956 9.534102 4.789451 6.127022 21 C 4.719380 8.777710 10.900955 6.122087 7.137928 22 C 6.096935 10.005013 11.700689 7.009024 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088710 24 C 6.323226 9.350045 9.963960 5.639688 7.211700 25 C 5.005507 8.026957 9.022099 4.499965 6.182939 26 C 5.300393 2.383528 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176418 30 C 6.959355 2.352513 3.621515 4.819324 4.727420 31 C 5.639646 1.363844 4.078498 3.702479 3.692001 32 H 8.076938 6.926355 6.851132 4.837659 3.136940 33 H 6.800184 3.416044 5.214625 4.389015 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281238 35 H 2.856058 2.306862 6.253654 3.369783 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901486 37 H 4.441693 8.794825 11.434890 6.629668 7.396240 38 H 6.790844 10.869738 12.752350 8.032659 8.904676 39 H 7.147914 9.783623 9.796621 5.818300 7.528040 40 H 4.952100 7.402667 8.006746 3.642739 5.671344 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450164 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535889 3.858045 6.797810 2.728492 2.050420 46 H 4.234610 4.669418 5.495940 2.655140 5.236105 47 H 3.475431 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518168 6.518951 0.000000 9 N 9.284791 11.411281 7.655370 0.000000 10 C 1.325051 1.363670 5.824756 10.095124 0.000000 11 C 2.213894 1.325936 5.738139 11.454799 2.095660 12 C 2.452989 3.620578 3.404831 10.097558 3.492962 13 C 3.318763 4.464278 2.998334 10.059138 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775674 15 C 5.785727 7.008997 3.187997 10.400047 6.847470 16 C 4.769107 6.489009 1.306182 8.919154 6.046927 17 C 6.115058 8.106767 2.313807 7.779737 7.430915 18 C 5.333001 7.456694 1.386412 6.880439 6.646962 19 C 8.352713 10.532045 6.508454 1.164323 9.245324 20 C 5.729723 7.974758 2.472738 5.406838 6.968422 21 C 6.664269 8.914895 3.748240 4.842509 7.856545 22 C 7.389400 9.648216 4.895528 3.517927 8.480865 23 C 7.298824 9.535255 5.108913 2.596158 8.305848 24 C 6.453126 8.659752 4.265558 3.518524 7.466556 25 C 5.616198 7.842359 2.881221 4.843958 6.757492 26 C 4.035717 4.424454 4.460109 11.400978 4.684044 27 C 4.410719 4.567990 5.222027 11.575139 4.822186 28 C 5.493834 5.142797 6.572096 12.893726 5.664855 29 C 6.186154 5.574442 7.247931 13.985498 6.326973 30 C 5.925792 5.452903 6.725045 13.852554 6.221861 31 C 4.918781 4.894321 5.396853 12.626920 5.447588 32 H 2.103931 2.155355 6.451639 9.824363 1.081619 33 H 3.243082 2.151109 6.225850 12.390326 3.154595 34 H 3.289361 5.115364 1.944676 8.201265 4.455746 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985682 8.990447 3.357247 7.735435 8.283546 37 H 7.043388 9.236248 4.090012 5.644647 8.253741 38 H 8.228262 10.463127 5.853350 3.501103 9.287043 39 H 6.694215 8.803921 4.902788 3.502456 7.594657 40 H 5.182171 7.316440 2.533510 5.655701 6.305136 41 H 4.208957 4.658126 4.971472 10.773938 4.643481 42 H 7.131890 6.299525 8.320275 14.987785 7.150005 43 H 6.719894 6.104370 7.482671 14.762718 6.981484 44 H 3.280933 3.962768 4.100550 11.018305 4.133009 45 H 2.546195 4.197939 2.793376 9.263425 3.770260 46 H 5.695131 7.062958 3.013067 9.679687 6.749042 47 H 6.685296 7.990059 3.477054 10.572249 7.805690 48 H 6.124770 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433500 1.562850 0.000000 14 C 4.838735 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990681 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851578 3.934709 4.694181 18 C 6.745049 4.424306 4.305869 3.689076 4.368408 19 C 10.490116 9.019903 8.974852 8.950844 9.297530 20 C 7.474832 5.407989 5.320445 4.953680 5.501708 21 C 8.474682 6.466136 6.576626 6.173116 6.793964 22 C 9.362638 7.546289 7.644129 7.373005 7.912599 23 C 9.366489 7.729387 7.673847 7.571809 7.965929 24 C 8.471828 6.870680 6.631587 6.620903 6.902835 25 C 7.485807 5.668231 5.373158 5.256053 5.590632 26 C 3.366103 2.533908 1.531941 2.554486 3.017617 27 C 3.821908 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680464 7.698242 33 H 1.080511 2.871908 3.648361 4.916320 5.989456 34 H 4.467248 2.680045 1.935992 2.488316 3.091632 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175564 5.780108 5.909607 4.970306 5.692756 37 H 8.716984 6.628616 6.874305 6.342356 7.070100 38 H 10.202031 8.412065 8.608310 8.304096 8.888876 39 H 8.718538 7.317848 6.965157 7.093027 7.244459 40 H 6.930482 5.169853 4.649462 4.630924 4.823947 41 H 4.127882 3.854077 2.743025 3.884694 3.841092 42 H 5.596135 6.160415 5.452966 6.196954 6.076462 43 H 5.028215 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749410 4.203762 46 H 6.161662 4.254743 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791667 9.143506 31 C 4.558193 6.898974 6.654552 11.545584 7.811807 32 H 6.837426 8.043713 7.170649 9.067436 7.286007 33 H 5.769777 7.660048 7.279742 11.394942 8.157579 34 H 2.451092 4.216425 3.201504 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826586 6.958973 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683562 9.917450 44 H 3.387997 5.158285 5.030340 9.923638 6.156450 45 H 2.581011 3.967935 3.578036 8.172761 4.522355 46 H 2.783115 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279971 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133367 9.083505 7.964220 6.750579 27 C 8.760430 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056230 10.783632 9.529739 8.465221 29 C 10.908890 11.919491 11.773156 10.573728 9.427928 30 C 10.388196 11.498292 11.514659 10.409732 9.175232 31 C 9.031201 10.164196 10.240958 9.187854 7.922255 32 H 8.087528 8.547962 8.267797 7.478634 6.956670 33 H 9.179817 10.153565 10.220180 9.313615 8.247507 34 H 5.152029 6.045462 5.885420 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303649 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734046 7.449817 6.463088 42 H 11.985487 12.985452 12.810579 11.590719 10.466484 43 H 11.115884 12.278253 12.377815 11.318839 10.051587 44 H 7.135848 8.295841 8.602748 7.813013 6.571876 45 H 5.480617 6.578304 6.864940 6.128963 4.936106 46 H 6.471958 7.462189 7.345935 6.188019 4.956250 47 H 6.791190 7.951015 8.113846 7.150578 5.836806 48 H 7.859208 8.965439 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399377 2.384089 2.725339 2.400279 1.388072 32 H 5.646978 5.642295 6.456499 7.210046 7.214539 33 H 3.241316 3.803202 4.220260 4.191578 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339636 8.356089 9.643481 10.074230 9.256288 37 H 8.399827 9.209718 10.581068 11.231793 10.587377 38 H 10.114412 10.697083 12.085226 12.919149 12.451750 39 H 8.179591 8.219812 9.507612 10.643986 10.621600 40 H 5.925120 6.158887 7.501440 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657960 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255460 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480448 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085897 5.047732 0.000000 35 H 2.851836 7.157480 4.801207 3.490840 0.000000 36 H 7.895882 8.849698 8.573589 5.258112 5.223363 37 H 9.207867 8.551290 9.353189 5.685898 6.846513 38 H 11.101683 9.314606 10.993755 7.071172 8.969838 39 H 9.476094 7.516385 9.590113 5.034241 8.099986 40 H 7.158625 6.566252 7.659723 2.766291 5.645102 41 H 3.373577 5.319847 4.369763 3.192717 4.540854 42 H 3.394388 7.987734 4.956206 6.955433 6.084062 43 H 2.138665 7.995726 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672504 3.655912 2.563229 45 H 4.125178 4.624022 3.786715 2.567361 3.040727 46 H 4.264002 7.492771 6.346991 2.674802 3.066912 47 H 4.446169 8.656176 6.894367 3.899448 2.515164 48 H 3.082007 7.937906 5.821233 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878050 10.162825 7.378645 5.475660 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232180 13.200505 11.583199 9.271439 44 H 6.047635 7.157068 9.108119 8.320271 6.121078 45 H 4.872295 5.596548 7.402711 6.687929 4.609995 46 H 5.834722 6.905021 8.484759 6.414604 4.083616 47 H 5.385443 6.972796 8.875947 7.571501 5.188648 48 H 6.721975 8.137126 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558398 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785246 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848497 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145933268 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1361 741. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2139 324. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 3 cycles NFock= 3 Conv=0.19D-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 0.000000239 0.000002306 0.000001525 2 9 0.000000428 0.000002174 0.000001502 3 9 -0.000002127 -0.000000684 -0.000000877 4 8 -0.000000569 -0.000000419 -0.000000410 5 7 0.000001848 -0.000000548 0.000000042 6 7 0.000002100 -0.000001473 -0.000000510 7 7 0.000002733 -0.000001663 -0.000000441 8 7 -0.000000332 0.000000453 0.000000246 9 7 -0.000000045 -0.000003634 -0.000002331 10 6 0.000002579 -0.000002030 -0.000000862 11 6 0.000002327 -0.000000596 0.000000037 12 6 0.000001272 0.000000358 0.000000518 13 6 -0.000000096 0.000000479 0.000000298 14 6 -0.000000670 0.000001422 0.000000828 15 6 -0.000002056 0.000001610 0.000000620 16 6 -0.000000372 0.000001337 0.000000766 17 6 0.000000345 0.000001507 0.000001042 18 6 0.000000007 0.000000533 0.000000372 19 6 -0.000000191 -0.000002829 -0.000002023 20 6 -0.000000012 -0.000000333 -0.000000228 21 6 0.000000629 -0.000000381 -0.000000103 22 6 0.000000665 -0.000001239 -0.000000689 23 6 -0.000000021 -0.000002055 -0.000001308 24 6 -0.000000656 -0.000002034 -0.000001373 25 6 -0.000000599 -0.000001203 -0.000000877 26 6 -0.000000474 0.000000602 0.000000311 27 6 -0.000001140 -0.000000099 -0.000000335 28 6 -0.000001482 0.000000018 -0.000000272 29 6 -0.000001173 0.000000842 0.000000307 30 6 -0.000000529 0.000001585 0.000000885 31 6 -0.000000249 0.000001466 0.000000927 32 1 0.000002872 -0.000002885 -0.000001280 33 1 0.000002205 -0.000000025 0.000000439 34 1 -0.000000483 -0.000000428 -0.000000374 35 1 -0.000000308 0.000002132 0.000001313 36 1 0.000000624 0.000001776 0.000001291 37 1 0.000001104 0.000000264 0.000000398 38 1 0.000001057 -0.000001219 -0.000000591 39 1 -0.000001152 -0.000002659 -0.000001971 40 1 -0.000001100 -0.000001165 -0.000001000 41 1 -0.000001409 -0.000000755 -0.000000782 42 1 -0.000001469 0.000000927 0.000000300 43 1 -0.000000293 0.000002246 0.000001399 44 1 0.000001631 0.000001065 0.000001020 45 1 0.000001551 0.000000317 0.000000531 46 1 -0.000002446 0.000000911 0.000000089 47 1 -0.000002420 0.000002248 0.000000965 48 1 -0.000002344 0.000001779 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001306 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 0.000000138 RMS 0.000000015 Search for a local minimum. Step number 32 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 28 32 Trust test= 0.00D+00 RLast= 4.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00071 0.00229 0.00275 0.00382 0.00660 Eigenvalues --- 0.00834 0.00913 0.01145 0.01552 0.01729 Eigenvalues --- 0.01790 0.01816 0.01946 0.02011 0.02022 Eigenvalues --- 0.02079 0.02087 0.02116 0.02124 0.02139 Eigenvalues --- 0.02144 0.02154 0.02163 0.02188 0.02193 Eigenvalues --- 0.02212 0.02223 0.02230 0.02264 0.02305 Eigenvalues --- 0.02433 0.02581 0.03106 0.04344 0.04853 Eigenvalues --- 0.04923 0.05013 0.05363 0.05496 0.05556 Eigenvalues --- 0.05807 0.05980 0.06617 0.07100 0.07132 Eigenvalues --- 0.07626 0.08282 0.08437 0.09574 0.12094 Eigenvalues --- 0.14320 0.15023 0.15303 0.15861 0.15921 Eigenvalues --- 0.15976 0.16002 0.16003 0.16010 0.16029 Eigenvalues --- 0.16059 0.16080 0.16338 0.17080 0.18059 Eigenvalues --- 0.18873 0.19637 0.20877 0.21549 0.22028 Eigenvalues --- 0.22040 0.22467 0.23066 0.23218 0.23620 Eigenvalues --- 0.23767 0.24280 0.24519 0.24790 0.24979 Eigenvalues --- 0.25032 0.25175 0.25397 0.25670 0.25984 Eigenvalues --- 0.26880 0.27156 0.28013 0.29434 0.30190 Eigenvalues --- 0.32321 0.32811 0.33601 0.34140 0.34345 Eigenvalues --- 0.34562 0.34660 0.34909 0.35042 0.35262 Eigenvalues --- 0.35382 0.35439 0.35447 0.35512 0.35545 Eigenvalues --- 0.35609 0.35930 0.35941 0.36134 0.37002 Eigenvalues --- 0.37553 0.38453 0.40943 0.41548 0.42053 Eigenvalues --- 0.42880 0.43237 0.44813 0.44890 0.45591 Eigenvalues --- 0.46172 0.46245 0.46812 0.47297 0.47556 Eigenvalues --- 0.48662 0.49226 0.49544 0.51531 0.51587 Eigenvalues --- 0.52408 0.53563 0.57342 0.59331 0.63061 Eigenvalues --- 0.64425 0.69500 1.28124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-8.30381909D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.81890 0.19189 0.02014 -0.07428 0.04336 Iteration 1 RMS(Cart)= 0.00000140 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 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-3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.589614D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976957 7.982763 6.710163 2 9 0 -1.989583 10.824779 2.785400 3 9 0 2.388869 9.335573 -0.083011 4 8 0 1.104761 8.426983 4.471300 5 7 0 1.120744 11.248075 5.074897 6 7 0 2.166316 10.973975 5.903392 7 7 0 2.659371 12.733761 4.556377 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756651 4.160821 12.007412 10 6 0 3.056737 11.889839 5.551109 11 6 0 1.437528 12.296470 4.284380 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346386 8.339973 4.380905 15 6 0 -1.371990 7.107309 3.453100 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271353 8.072505 18 6 0 -0.870230 7.017371 7.791664 19 6 0 2.973526 4.646155 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740039 10.937697 23 6 0 2.010165 5.242760 10.420204 24 6 0 2.271096 5.336851 9.042604 25 6 0 1.332295 5.916725 8.199102 26 6 0 0.081072 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299026 9.705057 0.628938 29 6 0 0.331310 10.489811 0.015537 30 6 0 -0.784092 10.861230 0.765553 31 6 0 -0.885962 10.438026 2.083606 32 1 0 4.022877 11.955258 6.032974 33 1 0 0.759080 12.704003 3.548765 34 1 0 0.927971 7.982051 5.324784 35 1 0 -2.204338 8.973894 4.145443 36 1 0 -2.740782 7.067231 8.978701 37 1 0 -1.046124 6.717764 10.504936 38 1 0 0.600479 5.676164 12.001393 39 1 0 3.202780 4.953773 8.641160 40 1 0 1.532304 5.980708 7.136350 41 1 0 1.971000 8.669705 2.386644 42 1 0 0.448697 10.799500 -1.016377 43 1 0 -1.573084 11.472272 0.342317 44 1 0 -0.935219 11.089919 4.839642 45 1 0 -0.222627 10.126285 6.143150 46 1 0 -0.493198 6.482257 3.626118 47 1 0 -2.267542 6.510218 3.643088 48 1 0 -1.382183 7.413207 2.404550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945274 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488853 3.885243 5.645336 2.884986 0.000000 6 N 6.004288 5.197656 6.210549 3.108851 1.361894 7 N 7.679776 5.328540 5.757150 4.579562 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436942 9 N 9.381341 12.746492 13.222225 9.056801 10.258506 10 C 7.281079 5.852251 6.222028 4.119171 2.094447 11 C 6.631754 4.019689 5.361536 3.888265 1.350704 12 C 4.117450 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735077 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980178 18 C 2.557327 6.388426 8.832118 4.112471 5.407741 19 C 8.219887 11.628831 12.320839 8.022263 9.258191 20 C 4.001463 7.675956 9.534102 4.789450 6.127021 21 C 4.719380 8.777709 10.900955 6.122086 7.137927 22 C 6.096935 10.005012 11.700689 7.009024 8.050672 23 C 6.792893 10.268747 11.278833 6.807973 8.088708 24 C 6.323226 9.350045 9.963960 5.639688 7.211697 25 C 5.005507 8.026957 9.022099 4.499964 6.182937 26 C 5.300394 2.383529 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877052 3.629171 2.361256 4.970645 5.176417 30 C 6.959355 2.352513 3.621515 4.819324 4.727419 31 C 5.639646 1.363844 4.078498 3.702479 3.692001 32 H 8.076940 6.926355 6.851132 4.837659 3.136940 33 H 6.800185 3.416044 5.214627 4.389016 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281238 35 H 2.856059 2.306862 6.253654 3.369782 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901488 37 H 4.441693 8.794824 11.434890 6.629668 7.396239 38 H 6.790844 10.869737 12.752350 8.032659 8.904674 39 H 7.147914 9.783623 9.796621 5.818300 7.528038 40 H 4.952100 7.402667 8.006747 3.642739 5.671343 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395742 2.561518 4.521444 5.787325 5.450164 44 H 4.161967 2.324197 6.193529 3.374674 2.075414 45 H 3.535891 3.858045 6.797810 2.728492 2.050420 46 H 4.234609 4.669419 5.495940 2.655140 5.236105 47 H 3.475429 4.407757 6.599137 3.966403 5.998154 48 H 4.626662 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518167 6.518951 0.000000 9 N 9.284788 11.411278 7.655370 0.000000 10 C 1.325051 1.363670 5.824755 10.095120 0.000000 11 C 2.213894 1.325936 5.738138 11.454796 2.095660 12 C 2.452989 3.620578 3.404830 10.097556 3.492962 13 C 3.318763 4.464279 2.998333 10.059137 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008998 3.187998 10.400049 6.847470 16 C 4.769107 6.489010 1.306182 8.919154 6.046927 17 C 6.115060 8.106768 2.313807 7.779737 7.430917 18 C 5.333001 7.456694 1.386412 6.880439 6.646962 19 C 8.352710 10.532042 6.508454 1.164323 9.245321 20 C 5.729722 7.974757 2.472738 5.406838 6.968421 21 C 6.664268 8.914894 3.748240 4.842509 7.856544 22 C 7.389398 9.648214 4.895528 3.517927 8.480864 23 C 7.298822 9.535253 5.108913 2.596158 8.305846 24 C 6.453123 8.659750 4.265558 3.518524 7.466554 25 C 5.616196 7.842357 2.881221 4.843958 6.757490 26 C 4.035717 4.424454 4.460108 11.400977 4.684044 27 C 4.410719 4.567991 5.222027 11.575139 4.822186 28 C 5.493834 5.142797 6.572096 12.893726 5.664855 29 C 6.186154 5.574442 7.247931 13.985498 6.326973 30 C 5.925791 5.452903 6.725045 13.852553 6.221860 31 C 4.918781 4.894321 5.396853 12.626919 5.447587 32 H 2.103931 2.155355 6.451638 9.824359 1.081619 33 H 3.243082 2.151109 6.225850 12.390323 3.154595 34 H 3.289361 5.115364 1.944676 8.201265 4.455747 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990449 3.357247 7.735435 8.283548 37 H 7.043387 9.236248 4.090012 5.644647 8.253740 38 H 8.228260 10.463125 5.853350 3.501103 9.287041 39 H 6.694211 8.803918 4.902788 3.502456 7.594654 40 H 5.182168 7.316438 2.533510 5.655701 6.305134 41 H 4.208957 4.658127 4.971472 10.773939 4.643482 42 H 7.131890 6.299525 8.320275 14.987785 7.150005 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100549 11.018302 4.133009 45 H 2.546195 4.197939 2.793375 9.263422 3.770260 46 H 5.695131 7.062958 3.013068 9.679689 6.749042 47 H 6.685297 7.990060 3.477055 10.572251 7.805691 48 H 6.124770 7.019459 4.197069 11.366644 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263768 4.823873 4.851579 3.934709 4.694180 18 C 6.745049 4.424305 4.305869 3.689076 4.368408 19 C 10.490113 9.019900 8.974851 8.950844 9.297532 20 C 7.474831 5.407987 5.320444 4.953680 5.501709 21 C 8.474681 6.466134 6.576626 6.173116 6.793965 22 C 9.362637 7.546288 7.644129 7.373005 7.912600 23 C 9.366487 7.729386 7.673846 7.571809 7.965931 24 C 8.471826 6.870678 6.631587 6.620903 6.902836 25 C 7.485805 5.668230 5.373158 5.256053 5.590633 26 C 3.366104 2.533908 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250589 6.680464 7.698243 33 H 1.080511 2.871908 3.648361 4.916320 5.989456 34 H 4.467248 2.680045 1.935992 2.488316 3.091632 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175565 5.780109 5.909608 4.970306 5.692755 37 H 8.716984 6.628615 6.874304 6.342356 7.070100 38 H 10.202029 8.412064 8.608309 8.304096 8.888876 39 H 8.718535 7.317846 6.965156 7.093027 7.244460 40 H 6.930481 5.169851 4.649462 4.630925 4.823949 41 H 4.127884 3.854077 2.743025 3.884694 3.841092 42 H 5.596135 6.160415 5.452966 6.196954 6.076462 43 H 5.028215 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749410 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561054 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806881 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975642 9.598992 30 C 5.901155 8.261718 8.009302 12.791666 9.143506 31 C 4.558193 6.898974 6.654552 11.545583 7.811807 32 H 6.837426 8.043715 7.170650 9.067433 7.286006 33 H 5.769778 7.660048 7.279741 11.394940 8.157578 34 H 2.451092 4.216425 3.201504 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826586 6.958974 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683561 9.917450 44 H 3.387997 5.158286 5.030339 9.923636 6.156448 45 H 2.581011 3.967936 3.578036 8.172758 4.522353 46 H 2.783115 4.824205 4.216667 8.614461 5.114691 47 H 2.696517 4.495001 4.406855 9.460603 5.595438 48 H 3.447994 5.727021 5.425844 10.279973 6.551902 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133366 9.083504 7.964220 6.750579 27 C 8.760430 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056230 10.783632 9.529739 8.465221 29 C 10.908889 11.919491 11.773156 10.573728 9.427929 30 C 10.388195 11.498292 11.514659 10.409731 9.175232 31 C 9.031200 10.164196 10.240957 9.187853 7.922255 32 H 8.087527 8.547960 8.267795 7.478631 6.956668 33 H 9.179816 10.153564 10.220178 9.313613 8.247506 34 H 5.152029 6.045462 5.885419 4.756390 3.562408 35 H 6.829185 8.100793 8.429474 7.565698 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734046 7.449817 6.463088 42 H 11.985486 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278252 12.377815 11.318838 10.051587 44 H 7.135846 8.295840 8.602746 7.813011 6.571875 45 H 5.480615 6.578302 6.864938 6.128961 4.936104 46 H 6.471959 7.462190 7.345937 6.188021 4.956252 47 H 6.791191 7.951017 8.113848 7.150580 5.836807 48 H 7.859209 8.965440 8.970483 7.856300 6.571505 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399378 2.384089 2.725339 2.400279 1.388072 32 H 5.646978 5.642295 6.456499 7.210045 7.214539 33 H 3.241316 3.803203 4.220261 4.191579 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209718 10.581067 11.231792 10.587377 38 H 10.114411 10.697083 12.085226 12.919149 12.451749 39 H 8.179591 8.219812 9.507612 10.643986 10.621600 40 H 5.925120 6.158887 7.501440 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342939 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657960 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255460 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085898 5.047732 0.000000 35 H 2.851836 7.157480 4.801207 3.490839 0.000000 36 H 7.895882 8.849701 8.573590 5.258113 5.223363 37 H 9.207866 8.551290 9.353188 5.685898 6.846513 38 H 11.101682 9.314605 10.993753 7.071172 8.969837 39 H 9.476094 7.516381 9.590111 5.034240 8.099986 40 H 7.158625 6.566250 7.659722 2.766290 5.645103 41 H 3.373577 5.319848 4.369764 3.192718 4.540854 42 H 3.394388 7.987733 4.956206 6.955433 6.084062 43 H 2.138665 7.995726 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672504 3.655911 2.563229 45 H 4.125178 4.624022 3.786715 2.567360 3.040727 46 H 4.264002 7.492772 6.346992 2.674802 3.066912 47 H 4.446169 8.656176 6.894368 3.899448 2.515164 48 H 3.082007 7.937906 5.821233 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259784 8.878050 10.162825 7.378645 5.475660 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232179 13.200504 11.583199 9.271439 44 H 6.047636 7.157067 9.108117 8.320269 6.121077 45 H 4.872296 5.596547 7.402709 6.687926 4.609993 46 H 5.834721 6.905022 8.484760 6.414606 4.083618 47 H 5.385442 6.972796 8.875948 7.571504 5.188650 48 H 6.721975 8.137126 9.952269 8.121946 5.739008 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527106 0.000000 44 H 4.507854 6.024327 4.558398 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785246 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0146054812 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3185 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3072 2497. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 1 cycles NFock= 1 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 0.000000228 0.000002316 0.000001628 2 9 0.000000469 0.000002150 0.000001468 3 9 -0.000002010 -0.000000710 -0.000000932 4 8 -0.000000550 -0.000000419 -0.000000356 5 7 0.000001845 -0.000000350 -0.000000109 6 7 0.000002169 -0.000001456 -0.000000393 7 7 0.000002601 -0.000001569 -0.000000629 8 7 -0.000000318 0.000000413 0.000000130 9 7 -0.000000095 -0.000003642 -0.000002390 10 6 0.000002630 -0.000002185 -0.000000673 11 6 0.000002250 -0.000000697 -0.000000017 12 6 0.000001228 0.000000346 0.000000495 13 6 -0.000000091 0.000000507 0.000000238 14 6 -0.000000697 0.000001440 0.000000738 15 6 -0.000002044 0.000001596 0.000000606 16 6 -0.000000303 0.000001304 0.000000823 17 6 0.000000269 0.000001550 0.000001059 18 6 -0.000000107 0.000000604 0.000000306 19 6 -0.000000092 -0.000002864 -0.000001925 20 6 0.000000002 -0.000000341 -0.000000221 21 6 0.000000605 -0.000000381 0.000000040 22 6 0.000000669 -0.000001247 -0.000000670 23 6 -0.000000083 -0.000002030 -0.000001327 24 6 -0.000000647 -0.000002053 -0.000001386 25 6 -0.000000495 -0.000001226 -0.000000949 26 6 -0.000000635 0.000000727 0.000000255 27 6 -0.000001204 -0.000000086 -0.000000192 28 6 -0.000001507 0.000000046 -0.000000308 29 6 -0.000001301 0.000000900 0.000000314 30 6 -0.000000572 0.000001528 0.000001030 31 6 -0.000000098 0.000001410 0.000000846 32 1 0.000002888 -0.000002870 -0.000001271 33 1 0.000002287 -0.000000064 0.000000514 34 1 -0.000000457 -0.000000430 -0.000000381 35 1 -0.000000297 0.000002099 0.000001335 36 1 0.000000650 0.000001789 0.000001270 37 1 0.000001116 0.000000268 0.000000385 38 1 0.000001059 -0.000001212 -0.000000610 39 1 -0.000001160 -0.000002665 -0.000001975 40 1 -0.000001117 -0.000001162 -0.000000994 41 1 -0.000001369 -0.000000769 -0.000000774 42 1 -0.000001449 0.000000914 0.000000289 43 1 -0.000000266 0.000002218 0.000001396 44 1 0.000001666 0.000001034 0.000001045 45 1 0.000001547 0.000000321 0.000000525 46 1 -0.000002459 0.000000922 0.000000087 47 1 -0.000002411 0.000002259 0.000000967 48 1 -0.000002343 0.000001767 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001307 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 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 33 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 24 26 27 28 29 31 33 Trust test= 0.00D+00 RLast= 5.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00173 0.00233 0.00269 0.00503 0.00691 Eigenvalues --- 0.00761 0.00895 0.01008 0.01558 0.01662 Eigenvalues --- 0.01784 0.01807 0.01993 0.02018 0.02051 Eigenvalues --- 0.02081 0.02089 0.02119 0.02129 0.02144 Eigenvalues --- 0.02150 0.02164 0.02171 0.02188 0.02194 Eigenvalues --- 0.02214 0.02224 0.02238 0.02316 0.02435 Eigenvalues --- 0.02518 0.03135 0.03948 0.04585 0.04812 Eigenvalues --- 0.05058 0.05121 0.05512 0.05582 0.05813 Eigenvalues --- 0.05929 0.06156 0.06669 0.07169 0.07612 Eigenvalues --- 0.08188 0.08412 0.09288 0.10105 0.12106 Eigenvalues --- 0.13945 0.15206 0.15562 0.15750 0.15926 Eigenvalues --- 0.15985 0.15997 0.16004 0.16014 0.16034 Eigenvalues --- 0.16051 0.16194 0.16426 0.17395 0.18632 Eigenvalues --- 0.19167 0.20199 0.20970 0.21459 0.21820 Eigenvalues --- 0.22093 0.22180 0.23098 0.23347 0.23524 Eigenvalues --- 0.23830 0.24092 0.24551 0.24863 0.24993 Eigenvalues --- 0.25147 0.25260 0.25693 0.26009 0.26617 Eigenvalues --- 0.26988 0.27669 0.28170 0.29723 0.29934 Eigenvalues --- 0.32452 0.33476 0.34155 0.34239 0.34424 Eigenvalues --- 0.34614 0.34740 0.34991 0.35165 0.35294 Eigenvalues --- 0.35397 0.35433 0.35461 0.35486 0.35515 Eigenvalues --- 0.35641 0.35950 0.36186 0.36371 0.37230 Eigenvalues --- 0.37750 0.39214 0.41336 0.41535 0.42118 Eigenvalues --- 0.42882 0.44378 0.44996 0.45051 0.45931 Eigenvalues --- 0.46280 0.46438 0.47084 0.47509 0.48051 Eigenvalues --- 0.49068 0.49151 0.49803 0.51101 0.51940 Eigenvalues --- 0.52353 0.54132 0.57524 0.60239 0.62897 Eigenvalues --- 0.66875 0.93292 1.28246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.79066349D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.08097 1.16156 0.21640 -0.32822 -0.13071 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 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0.00000 0.00000 0.00000 0.00000 -3.13993 D71 3.10714 0.00000 0.00000 0.00000 0.00000 3.10714 D72 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D73 2.88912 0.00000 0.00000 0.00000 0.00000 2.88912 D74 -0.25437 0.00000 0.00000 0.00000 0.00000 -0.25437 D75 -0.26636 0.00000 0.00000 0.00000 0.00000 -0.26636 D76 2.87334 0.00000 0.00000 0.00000 0.00000 2.87334 D77 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D78 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D79 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D80 3.11572 0.00000 0.00000 0.00000 0.00000 3.11572 D81 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D82 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D83 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D84 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D85 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D88 0.01395 0.00000 0.00000 0.00000 0.00000 0.01395 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D92 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D95 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D96 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D101 -3.13032 0.00000 0.00000 0.00000 0.00000 -3.13032 D102 0.01207 0.00000 0.00000 0.00000 0.00000 0.01207 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D105 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D106 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D107 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.325495D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982765 6.710164 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083010 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166315 10.973977 5.903391 7 7 0 2.659369 12.733763 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160817 12.007411 10 6 0 3.056736 11.889842 5.551107 11 6 0 1.437526 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017371 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336849 9.042604 25 6 0 1.332294 5.916723 8.199102 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299027 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015537 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083606 32 1 0 4.022876 11.955261 6.032973 33 1 0 0.759078 12.704004 3.548764 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067233 8.978702 37 1 0 -1.046123 6.717765 10.504936 38 1 0 0.600480 5.676163 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532303 5.980706 7.136349 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448698 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222627 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645336 2.884986 0.000000 6 N 6.004287 5.197656 6.210548 3.108850 1.361894 7 N 7.679775 5.328540 5.757149 4.579562 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436943 9 N 9.381341 12.746493 13.222224 9.056802 10.258509 10 C 7.281078 5.852251 6.222027 4.119170 2.094447 11 C 6.631753 4.019689 5.361536 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980177 18 C 2.557327 6.388427 8.832117 4.112471 5.407742 19 C 8.219887 11.628832 12.320839 8.022264 9.258194 20 C 4.001463 7.675956 9.534102 4.789451 6.127023 21 C 4.719380 8.777710 10.900955 6.122086 7.137928 22 C 6.096935 10.005013 11.700689 7.009024 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088711 24 C 6.323225 9.350045 9.963960 5.639688 7.211701 25 C 5.005507 8.026958 9.022099 4.499965 6.182940 26 C 5.300394 2.383529 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176417 30 C 6.959355 2.352513 3.621515 4.819324 4.727419 31 C 5.639646 1.363844 4.078498 3.702479 3.692001 32 H 8.076940 6.926354 6.851131 4.837659 3.136940 33 H 6.800183 3.416043 5.214627 4.389016 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281238 35 H 2.856059 2.306862 6.253654 3.369783 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794824 11.434890 6.629668 7.396240 38 H 6.790844 10.869738 12.752350 8.032659 8.904676 39 H 7.147914 9.783624 9.796621 5.818300 7.528042 40 H 4.952100 7.402667 8.006747 3.642740 5.671346 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450164 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535890 3.858046 6.797810 2.728492 2.050420 46 H 4.234610 4.669418 5.495940 2.655140 5.236105 47 H 3.475431 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518952 0.000000 9 N 9.284793 11.411283 7.655370 0.000000 10 C 1.325051 1.363670 5.824757 10.095125 0.000000 11 C 2.213894 1.325936 5.738139 11.454800 2.095660 12 C 2.452989 3.620578 3.404831 10.097558 3.492962 13 C 3.318762 4.464279 2.998334 10.059138 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008997 3.187997 10.400047 6.847470 16 C 4.769107 6.489010 1.306182 8.919154 6.046928 17 C 6.115060 8.106768 2.313807 7.779737 7.430916 18 C 5.333002 7.456695 1.386412 6.880439 6.646963 19 C 8.352714 10.532046 6.508453 1.164323 9.245326 20 C 5.729725 7.974759 2.472738 5.406838 6.968423 21 C 6.664270 8.914896 3.748240 4.842509 7.856546 22 C 7.389400 9.648217 4.895528 3.517927 8.480866 23 C 7.298826 9.535257 5.108913 2.596158 8.305850 24 C 6.453127 8.659754 4.265558 3.518524 7.466558 25 C 5.616199 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684043 27 C 4.410719 4.567991 5.222027 11.575139 4.822185 28 C 5.493833 5.142796 6.572096 12.893726 5.664854 29 C 6.186153 5.574442 7.247931 13.985498 6.326972 30 C 5.925791 5.452902 6.725045 13.852553 6.221859 31 C 4.918780 4.894320 5.396853 12.626920 5.447587 32 H 2.103931 2.155355 6.451640 9.824365 1.081619 33 H 3.243082 2.151109 6.225851 12.390326 3.154595 34 H 3.289362 5.115365 1.944676 8.201265 4.455747 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990448 3.357247 7.735435 8.283548 37 H 7.043388 9.236248 4.090012 5.644647 8.253741 38 H 8.228262 10.463128 5.853350 3.501103 9.287044 39 H 6.694216 8.803923 4.902788 3.502456 7.594659 40 H 5.182172 7.316442 2.533510 5.655701 6.305138 41 H 4.208957 4.658127 4.971472 10.773938 4.643481 42 H 7.131889 6.299525 8.320275 14.987785 7.150004 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100550 11.018304 4.133009 45 H 2.546195 4.197939 2.793376 9.263424 3.770260 46 H 5.695131 7.062958 3.013067 9.679687 6.749042 47 H 6.685297 7.990059 3.477054 10.572249 7.805691 48 H 6.124769 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851579 3.934709 4.694181 18 C 6.745049 4.424306 4.305869 3.689076 4.368408 19 C 10.490117 9.019902 8.974851 8.950844 9.297530 20 C 7.474833 5.407989 5.320445 4.953680 5.501708 21 C 8.474682 6.466135 6.576626 6.173116 6.793964 22 C 9.362639 7.546289 7.644129 7.373005 7.912599 23 C 9.366490 7.729387 7.673846 7.571809 7.965929 24 C 8.471829 6.870680 6.631587 6.620902 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533908 1.531941 2.554486 3.017617 27 C 3.821908 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680464 7.698242 33 H 1.080511 2.871908 3.648361 4.916320 5.989456 34 H 4.467249 2.680045 1.935992 2.488316 3.091632 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175565 5.780108 5.909607 4.970306 5.692756 37 H 8.716984 6.628615 6.874304 6.342356 7.070100 38 H 10.202031 8.412065 8.608309 8.304096 8.888876 39 H 8.718539 7.317848 6.965157 7.093027 7.244458 40 H 6.930484 5.169853 4.649462 4.630924 4.823947 41 H 4.127883 3.854077 2.743025 3.884694 3.841092 42 H 5.596134 6.160415 5.452966 6.196954 6.076462 43 H 5.028214 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749410 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806881 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791667 9.143506 31 C 4.558193 6.898974 6.654552 11.545583 7.811807 32 H 6.837427 8.043715 7.170651 9.067439 7.286009 33 H 5.769777 7.660048 7.279742 11.394943 8.157579 34 H 2.451092 4.216425 3.201505 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826586 6.958973 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683562 9.917450 44 H 3.387997 5.158285 5.030340 9.923638 6.156449 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279971 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133367 9.083505 7.964220 6.750579 27 C 8.760430 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056230 10.783632 9.529739 8.465221 29 C 10.908889 11.919491 11.773156 10.573728 9.427929 30 C 10.388195 11.498292 11.514659 10.409732 9.175232 31 C 9.031201 10.164196 10.240958 9.187854 7.922255 32 H 8.087530 8.547964 8.267799 7.478636 6.956672 33 H 9.179817 10.153565 10.220181 9.313616 8.247508 34 H 5.152029 6.045462 5.885420 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734046 7.449817 6.463088 42 H 11.985486 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278253 12.377815 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571876 45 H 5.480616 6.578304 6.864940 6.128963 4.936106 46 H 6.471958 7.462189 7.345935 6.188019 4.956250 47 H 6.791190 7.951015 8.113846 7.150578 5.836806 48 H 7.859208 8.965439 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399378 2.384089 2.725339 2.400279 1.388072 32 H 5.646977 5.642294 6.456498 7.210044 7.214538 33 H 3.241316 3.803203 4.220262 4.191579 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209718 10.581067 11.231792 10.587377 38 H 10.114412 10.697083 12.085226 12.919149 12.451749 39 H 8.179592 8.219813 9.507612 10.643987 10.621600 40 H 5.925120 6.158887 7.501441 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085898 5.047733 0.000000 35 H 2.851836 7.157480 4.801207 3.490840 0.000000 36 H 7.895882 8.849700 8.573589 5.258113 5.223363 37 H 9.207866 8.551291 9.353189 5.685898 6.846513 38 H 11.101682 9.314607 10.993754 7.071172 8.969838 39 H 9.476095 7.516388 9.590114 5.034241 8.099986 40 H 7.158625 6.566254 7.659724 2.766291 5.645102 41 H 3.373577 5.319847 4.369764 3.192717 4.540854 42 H 3.394388 7.987732 4.956207 6.955433 6.084062 43 H 2.138665 7.995725 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672504 3.655912 2.563229 45 H 4.125178 4.624022 3.786715 2.567361 3.040728 46 H 4.264002 7.492772 6.346992 2.674802 3.066912 47 H 4.446169 8.656176 6.894367 3.899448 2.515164 48 H 3.082007 7.937906 5.821233 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307247 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963719 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878049 10.162825 7.378645 5.475661 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232180 13.200504 11.583200 9.271440 44 H 6.047635 7.157067 9.108118 8.320271 6.121078 45 H 4.872296 5.596548 7.402710 6.687929 4.609996 46 H 5.834722 6.905021 8.484759 6.414603 4.083616 47 H 5.385443 6.972796 8.875947 7.571501 5.188648 48 H 6.721975 8.137126 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558399 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145766635 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1663 1471. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1341 714. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 0.000000181 0.000002318 0.000001476 2 9 0.000000391 0.000002193 0.000001530 3 9 -0.000002186 -0.000000672 -0.000000850 4 8 -0.000000580 -0.000000436 -0.000000406 5 7 0.000001857 -0.000000679 0.000000171 6 7 0.000001958 -0.000001427 -0.000000613 7 7 0.000002895 -0.000001634 -0.000000398 8 7 -0.000000414 0.000000506 0.000000275 9 7 0.000000014 -0.000003620 -0.000002273 10 6 0.000002559 -0.000002003 -0.000000904 11 6 0.000002303 -0.000000660 0.000000078 12 6 0.000001354 0.000000420 0.000000523 13 6 -0.000000121 0.000000465 0.000000341 14 6 -0.000000679 0.000001440 0.000000858 15 6 -0.000002070 0.000001599 0.000000618 16 6 -0.000000287 0.000001303 0.000000773 17 6 0.000000376 0.000001468 0.000001040 18 6 0.000000128 0.000000499 0.000000382 19 6 -0.000000293 -0.000002797 -0.000002117 20 6 -0.000000017 -0.000000342 -0.000000226 21 6 0.000000609 -0.000000382 -0.000000209 22 6 0.000000644 -0.000001237 -0.000000682 23 6 0.000000064 -0.000002100 -0.000001266 24 6 -0.000000659 -0.000002010 -0.000001386 25 6 -0.000000675 -0.000001161 -0.000000853 26 6 -0.000000399 0.000000533 0.000000337 27 6 -0.000001109 -0.000000111 -0.000000412 28 6 -0.000001474 0.000000013 -0.000000263 29 6 -0.000001106 0.000000811 0.000000312 30 6 -0.000000509 0.000001625 0.000000799 31 6 -0.000000302 0.000001491 0.000000957 32 1 0.000002874 -0.000002888 -0.000001277 33 1 0.000002168 0.000000014 0.000000388 34 1 -0.000000482 -0.000000420 -0.000000390 35 1 -0.000000305 0.000002138 0.000001309 36 1 0.000000608 0.000001769 0.000001308 37 1 0.000001110 0.000000247 0.000000405 38 1 0.000001054 -0.000001221 -0.000000576 39 1 -0.000001142 -0.000002651 -0.000001968 40 1 -0.000001092 -0.000001169 -0.000000980 41 1 -0.000001430 -0.000000750 -0.000000784 42 1 -0.000001476 0.000000932 0.000000310 43 1 -0.000000303 0.000002259 0.000001408 44 1 0.000001625 0.000001072 0.000001014 45 1 0.000001539 0.000000312 0.000000511 46 1 -0.000002442 0.000000908 0.000000086 47 1 -0.000002415 0.000002256 0.000000963 48 1 -0.000002344 0.000001781 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001306 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 0.000000208 RMS 0.000000045 Search for a local minimum. Step number 34 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 24 25 34 Trust test= 0.00D+00 RLast= 3.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00018 0.00178 0.00231 0.00379 0.00620 Eigenvalues --- 0.00780 0.00862 0.01132 0.01566 0.01611 Eigenvalues --- 0.01773 0.01887 0.01990 0.02020 0.02058 Eigenvalues --- 0.02073 0.02090 0.02107 0.02133 0.02141 Eigenvalues --- 0.02151 0.02163 0.02183 0.02188 0.02198 Eigenvalues --- 0.02215 0.02223 0.02238 0.02308 0.02428 Eigenvalues --- 0.02519 0.03102 0.03814 0.04378 0.04841 Eigenvalues --- 0.05003 0.05194 0.05492 0.05550 0.05562 Eigenvalues --- 0.05879 0.06042 0.06768 0.06830 0.07233 Eigenvalues --- 0.07707 0.08381 0.09531 0.09536 0.12084 Eigenvalues --- 0.13803 0.14965 0.15356 0.15688 0.15856 Eigenvalues --- 0.15968 0.15996 0.16004 0.16013 0.16029 Eigenvalues --- 0.16041 0.16095 0.16385 0.17215 0.18176 Eigenvalues --- 0.18589 0.20553 0.21075 0.21840 0.21904 Eigenvalues --- 0.22123 0.22700 0.23020 0.23184 0.23510 Eigenvalues --- 0.23985 0.24393 0.24744 0.24852 0.24963 Eigenvalues --- 0.25006 0.25257 0.25547 0.25939 0.26441 Eigenvalues --- 0.27261 0.27924 0.28682 0.29620 0.30018 Eigenvalues --- 0.32592 0.33295 0.33754 0.34238 0.34358 Eigenvalues --- 0.34564 0.34796 0.34961 0.35038 0.35319 Eigenvalues --- 0.35387 0.35420 0.35438 0.35477 0.35506 Eigenvalues --- 0.35615 0.35941 0.36082 0.36371 0.37253 Eigenvalues --- 0.37478 0.39682 0.41050 0.41719 0.41786 Eigenvalues --- 0.42922 0.43237 0.44653 0.44849 0.45422 Eigenvalues --- 0.45992 0.46300 0.46890 0.47460 0.47793 Eigenvalues --- 0.47989 0.49034 0.49900 0.49959 0.51772 Eigenvalues --- 0.52310 0.53715 0.55892 0.57782 0.63081 Eigenvalues --- 0.66418 1.14778 1.30867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.81747547D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.17794 0.15464 0.50707 0.04807 0.11227 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95336 0.00000 0.00000 0.00000 0.00000 2.95336 R19 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00000 0.00000 0.00000 2.97902 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70578 0.00000 0.00000 0.00000 0.00000 2.70578 R33 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R34 2.65729 0.00000 0.00000 0.00000 0.00000 2.65729 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86050 0.00000 0.00000 0.00000 0.00000 1.86050 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A5 2.26013 0.00000 0.00000 0.00000 0.00000 2.26013 A6 1.78755 0.00000 0.00000 0.00000 0.00000 1.78755 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 A9 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97778 0.00000 0.00000 0.00000 0.00000 1.97778 A16 1.89228 0.00000 0.00000 0.00000 0.00000 1.89228 A17 1.85844 0.00000 0.00000 0.00000 0.00000 1.85844 A18 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A19 1.91179 0.00000 0.00000 0.00000 0.00000 1.91179 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87045 0.00000 0.00000 0.00000 0.00000 1.87045 A24 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A25 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A28 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A31 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A32 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A33 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A34 1.92356 0.00000 0.00000 0.00000 0.00000 1.92356 A35 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A37 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A38 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A39 1.98023 0.00000 0.00000 0.00000 0.00000 1.98023 A40 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A44 2.24819 0.00000 0.00000 0.00000 0.00000 2.24819 A45 1.98882 0.00000 0.00000 0.00000 0.00000 1.98882 A46 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11530 0.00000 0.00000 0.00000 0.00000 2.11530 A49 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A54 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A55 2.09818 0.00000 0.00000 0.00000 0.00000 2.09818 A56 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A59 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A60 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A63 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A66 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A67 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A68 2.03873 0.00000 0.00000 0.00000 0.00000 2.03873 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A71 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A72 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A73 2.07502 0.00000 0.00000 0.00000 0.00000 2.07502 A74 2.14024 0.00000 0.00000 0.00000 0.00000 2.14024 A75 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A76 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A77 2.12074 0.00000 0.00000 0.00000 0.00000 2.12074 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A80 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A81 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A82 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11445 0.00000 0.00000 0.00000 0.00000 3.11445 D3 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D4 -3.11493 0.00000 0.00000 0.00000 0.00000 -3.11493 D5 1.27615 0.00000 0.00000 0.00000 0.00000 1.27615 D6 -0.82421 0.00000 0.00000 0.00000 0.00000 -0.82421 D7 -2.92393 0.00000 0.00000 0.00000 0.00000 -2.92393 D8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D9 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D10 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D11 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D12 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12422 D13 0.02813 0.00000 0.00000 0.00000 0.00000 0.02813 D14 -1.53628 0.00000 0.00000 0.00000 0.00000 -1.53628 D15 2.60316 0.00000 0.00000 0.00000 0.00000 2.60316 D16 0.56657 0.00000 0.00000 0.00000 0.00000 0.56657 D17 1.58544 0.00000 0.00000 0.00000 0.00000 1.58544 D18 -0.55832 0.00000 0.00000 0.00000 0.00000 -0.55832 D19 -2.59490 0.00000 0.00000 0.00000 0.00000 -2.59491 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D23 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D24 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D25 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D26 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D27 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12074 D28 0.01257 0.00000 0.00000 0.00000 0.00000 0.01257 D29 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D30 0.94448 0.00000 0.00000 0.00000 0.00000 0.94448 D31 3.05511 0.00000 0.00000 0.00000 0.00000 3.05511 D32 -1.10897 0.00000 0.00000 0.00000 0.00000 -1.10897 D33 3.06979 0.00000 0.00000 0.00000 0.00000 3.06979 D34 -1.10277 0.00000 0.00000 0.00000 0.00000 -1.10277 D35 1.01634 0.00000 0.00000 0.00000 0.00000 1.01634 D36 -1.12784 0.00000 0.00000 0.00000 0.00000 -1.12784 D37 0.98279 0.00000 0.00000 0.00000 0.00000 0.98279 D38 3.10189 0.00000 0.00000 0.00000 0.00000 3.10189 D39 -1.06237 0.00000 0.00000 0.00000 0.00000 -1.06237 D40 1.07348 0.00000 0.00000 0.00000 0.00000 1.07348 D41 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D42 3.11439 0.00000 0.00000 0.00000 0.00000 3.11439 D43 -1.03294 0.00000 0.00000 0.00000 0.00000 -1.03294 D44 1.03078 0.00000 0.00000 0.00000 0.00000 1.03077 D45 1.00171 0.00000 0.00000 0.00000 0.00000 1.00171 D46 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D47 -1.08191 0.00000 0.00000 0.00000 0.00000 -1.08191 D48 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D49 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D50 2.07357 0.00000 0.00000 0.00000 0.00000 2.07357 D51 -1.05617 0.00000 0.00000 0.00000 0.00000 -1.05617 D52 -2.10420 0.00000 0.00000 0.00000 0.00000 -2.10420 D53 1.04924 0.00000 0.00000 0.00000 0.00000 1.04924 D54 1.01122 0.00000 0.00000 0.00000 0.00000 1.01122 D55 3.10527 0.00000 0.00000 0.00000 0.00000 3.10527 D56 -1.08945 0.00000 0.00000 0.00000 0.00000 -1.08945 D57 -1.13827 0.00000 0.00000 0.00000 0.00000 -1.13827 D58 0.95578 0.00000 0.00000 0.00000 0.00000 0.95578 D59 3.04424 0.00000 0.00000 0.00000 0.00000 3.04424 D60 3.08505 0.00000 0.00000 0.00000 0.00000 3.08505 D61 -1.10409 0.00000 0.00000 0.00000 0.00000 -1.10409 D62 0.98438 0.00000 0.00000 0.00000 0.00000 0.98438 D63 2.35842 0.00000 0.00000 0.00000 0.00000 2.35842 D64 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D65 -1.76592 0.00000 0.00000 0.00000 0.00000 -1.76592 D66 1.34458 0.00000 0.00000 0.00000 0.00000 1.34458 D67 0.29942 0.00000 0.00000 0.00000 0.00000 0.29942 D68 -2.87327 0.00000 0.00000 0.00000 0.00000 -2.87327 D69 -0.01154 0.00000 0.00000 0.00000 0.00000 -0.01154 D70 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D71 3.10714 0.00000 0.00000 0.00000 0.00000 3.10714 D72 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D73 2.88912 0.00000 0.00000 0.00000 0.00000 2.88912 D74 -0.25437 0.00000 0.00000 0.00000 0.00000 -0.25437 D75 -0.26636 0.00000 0.00000 0.00000 0.00000 -0.26636 D76 2.87334 0.00000 0.00000 0.00000 0.00000 2.87334 D77 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D78 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D79 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D80 3.11572 0.00000 0.00000 0.00000 0.00000 3.11572 D81 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D82 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D83 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D84 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D85 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D88 0.01395 0.00000 0.00000 0.00000 0.00000 0.01395 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D92 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D95 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D96 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D101 -3.13032 0.00000 0.00000 0.00000 0.00000 -3.13032 D102 0.01207 0.00000 0.00000 0.00000 0.00000 0.01207 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D105 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D106 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D107 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13855 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D112 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D115 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D116 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.910720D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7525 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7266 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3638 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3532 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9786 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3507 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4547 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3251 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3259 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1643 -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) 1.5629 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0901 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5764 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -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) 1.0924 -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) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4318 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4069 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4062 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3877 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4064 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4052 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3889 -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) 1.3996 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3994 -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) 1.3887 -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) 1.3881 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3428 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5986 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4023 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0941 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4957 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4191 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3602 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5823 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2059 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5745 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2181 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6125 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9521 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4321 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3182 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4195 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4809 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3198 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5376 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6009 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7974 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1922 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1687 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2188 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9188 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5243 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7395 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8311 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7726 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4601 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7195 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2168 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.4002 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2116 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7099 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.608 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6534 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.192 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4586 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6549 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8654 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6608 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5145 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.812 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9512 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6358 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4088 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.198 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1159 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.686 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9206 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.221 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8514 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8494 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2169 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9318 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1493 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7842 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.855 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9201 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2245 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.903 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3823 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7128 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5986 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5873 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8109 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9832 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7775 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2393 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4837 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8897 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6266 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.055 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4354 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5096 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2229 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4891 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2879 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2118 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4867 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.3014 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9888 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.016 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0575 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4449 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3405 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4722 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.1179 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2235 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.529 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0038 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.0719 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0386 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4226 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.0045 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6115 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.0221 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.1499 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.462 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.8388 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -31.9891 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.6771 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0324 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.591 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0547 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6052 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0538 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4114 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4405 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8053 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.72 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9805 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1147 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0448 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.5394 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8858 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.1841 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2317 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6205 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.3096 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.7254 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8691 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5061 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7483 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4416 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1831 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0591 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.3936 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7688 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.989 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4682 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.789 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.8068 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.514 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5619 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1173 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9384 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9186 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4209 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2183 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7619 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4224 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7602 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2597 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.4008 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1275 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6542 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1796 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0387 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1554 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6263 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6614 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9049 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0259 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2176 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.5343 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.5743 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.2611 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.6302 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3885 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5895 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5044 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.5176 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5588 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0577 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3353 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8363 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.334 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8342 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7012 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.799 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8346 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0118 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.333 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4898 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9992 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.202 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1782 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9753 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0011 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4983 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7977 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2983 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3539 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6917 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0049 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9495 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4809 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3926 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8258 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0476 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9534 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.054 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0924 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9002 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9576 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0373 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0499 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9553 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0024 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9667 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9924 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0385 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8236 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0519 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2066 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982765 6.710164 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083010 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166315 10.973977 5.903391 7 7 0 2.659369 12.733763 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160817 12.007411 10 6 0 3.056736 11.889842 5.551107 11 6 0 1.437526 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017371 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336849 9.042604 25 6 0 1.332294 5.916723 8.199102 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299027 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015537 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083606 32 1 0 4.022876 11.955261 6.032973 33 1 0 0.759078 12.704004 3.548764 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067233 8.978702 37 1 0 -1.046123 6.717765 10.504936 38 1 0 0.600480 5.676163 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532303 5.980706 7.136349 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448698 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222627 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645336 2.884986 0.000000 6 N 6.004287 5.197656 6.210548 3.108850 1.361894 7 N 7.679775 5.328540 5.757149 4.579562 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436943 9 N 9.381341 12.746493 13.222224 9.056802 10.258509 10 C 7.281078 5.852251 6.222027 4.119170 2.094447 11 C 6.631753 4.019689 5.361536 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980177 18 C 2.557327 6.388427 8.832117 4.112471 5.407742 19 C 8.219887 11.628832 12.320839 8.022264 9.258194 20 C 4.001463 7.675956 9.534102 4.789451 6.127023 21 C 4.719380 8.777710 10.900955 6.122086 7.137928 22 C 6.096935 10.005013 11.700689 7.009024 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088711 24 C 6.323225 9.350045 9.963960 5.639688 7.211701 25 C 5.005507 8.026958 9.022099 4.499965 6.182940 26 C 5.300394 2.383529 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176417 30 C 6.959355 2.352513 3.621515 4.819324 4.727419 31 C 5.639646 1.363844 4.078498 3.702479 3.692001 32 H 8.076940 6.926354 6.851131 4.837659 3.136940 33 H 6.800183 3.416043 5.214627 4.389016 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281238 35 H 2.856059 2.306862 6.253654 3.369783 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794824 11.434890 6.629668 7.396240 38 H 6.790844 10.869738 12.752350 8.032659 8.904676 39 H 7.147914 9.783624 9.796621 5.818300 7.528042 40 H 4.952100 7.402667 8.006747 3.642740 5.671346 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450164 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535890 3.858046 6.797810 2.728492 2.050420 46 H 4.234610 4.669418 5.495940 2.655140 5.236105 47 H 3.475431 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518952 0.000000 9 N 9.284793 11.411283 7.655370 0.000000 10 C 1.325051 1.363670 5.824757 10.095125 0.000000 11 C 2.213894 1.325936 5.738139 11.454800 2.095660 12 C 2.452989 3.620578 3.404831 10.097558 3.492962 13 C 3.318762 4.464279 2.998334 10.059138 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008997 3.187997 10.400047 6.847470 16 C 4.769107 6.489010 1.306182 8.919154 6.046928 17 C 6.115060 8.106768 2.313807 7.779737 7.430916 18 C 5.333002 7.456695 1.386412 6.880439 6.646963 19 C 8.352714 10.532046 6.508453 1.164323 9.245326 20 C 5.729725 7.974759 2.472738 5.406838 6.968423 21 C 6.664270 8.914896 3.748240 4.842509 7.856546 22 C 7.389400 9.648217 4.895528 3.517927 8.480866 23 C 7.298826 9.535257 5.108913 2.596158 8.305850 24 C 6.453127 8.659754 4.265558 3.518524 7.466558 25 C 5.616199 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684043 27 C 4.410719 4.567991 5.222027 11.575139 4.822185 28 C 5.493833 5.142796 6.572096 12.893726 5.664854 29 C 6.186153 5.574442 7.247931 13.985498 6.326972 30 C 5.925791 5.452902 6.725045 13.852553 6.221859 31 C 4.918780 4.894320 5.396853 12.626920 5.447587 32 H 2.103931 2.155355 6.451640 9.824365 1.081619 33 H 3.243082 2.151109 6.225851 12.390326 3.154595 34 H 3.289362 5.115365 1.944676 8.201265 4.455747 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990448 3.357247 7.735435 8.283548 37 H 7.043388 9.236248 4.090012 5.644647 8.253741 38 H 8.228262 10.463128 5.853350 3.501103 9.287044 39 H 6.694216 8.803923 4.902788 3.502456 7.594659 40 H 5.182172 7.316442 2.533510 5.655701 6.305138 41 H 4.208957 4.658127 4.971472 10.773938 4.643481 42 H 7.131889 6.299525 8.320275 14.987785 7.150004 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100550 11.018304 4.133009 45 H 2.546195 4.197939 2.793376 9.263424 3.770260 46 H 5.695131 7.062958 3.013067 9.679687 6.749042 47 H 6.685297 7.990059 3.477054 10.572249 7.805691 48 H 6.124769 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851579 3.934709 4.694181 18 C 6.745049 4.424306 4.305869 3.689076 4.368408 19 C 10.490117 9.019902 8.974851 8.950844 9.297530 20 C 7.474833 5.407989 5.320445 4.953680 5.501708 21 C 8.474682 6.466135 6.576626 6.173116 6.793964 22 C 9.362639 7.546289 7.644129 7.373005 7.912599 23 C 9.366490 7.729387 7.673846 7.571809 7.965929 24 C 8.471829 6.870680 6.631587 6.620902 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533908 1.531941 2.554486 3.017617 27 C 3.821908 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680464 7.698242 33 H 1.080511 2.871908 3.648361 4.916320 5.989456 34 H 4.467249 2.680045 1.935992 2.488316 3.091632 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175565 5.780108 5.909607 4.970306 5.692756 37 H 8.716984 6.628615 6.874304 6.342356 7.070100 38 H 10.202031 8.412065 8.608309 8.304096 8.888876 39 H 8.718539 7.317848 6.965157 7.093027 7.244458 40 H 6.930484 5.169853 4.649462 4.630924 4.823947 41 H 4.127883 3.854077 2.743025 3.884694 3.841092 42 H 5.596134 6.160415 5.452966 6.196954 6.076462 43 H 5.028214 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749410 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806881 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791667 9.143506 31 C 4.558193 6.898974 6.654552 11.545583 7.811807 32 H 6.837427 8.043715 7.170651 9.067439 7.286009 33 H 5.769777 7.660048 7.279742 11.394943 8.157579 34 H 2.451092 4.216425 3.201505 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826586 6.958973 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683562 9.917450 44 H 3.387997 5.158285 5.030340 9.923638 6.156449 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279971 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133367 9.083505 7.964220 6.750579 27 C 8.760430 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056230 10.783632 9.529739 8.465221 29 C 10.908889 11.919491 11.773156 10.573728 9.427929 30 C 10.388195 11.498292 11.514659 10.409732 9.175232 31 C 9.031201 10.164196 10.240958 9.187854 7.922255 32 H 8.087530 8.547964 8.267799 7.478636 6.956672 33 H 9.179817 10.153565 10.220181 9.313616 8.247508 34 H 5.152029 6.045462 5.885420 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734046 7.449817 6.463088 42 H 11.985486 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278253 12.377815 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571876 45 H 5.480616 6.578304 6.864940 6.128963 4.936106 46 H 6.471958 7.462189 7.345935 6.188019 4.956250 47 H 6.791190 7.951015 8.113846 7.150578 5.836806 48 H 7.859208 8.965439 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399378 2.384089 2.725339 2.400279 1.388072 32 H 5.646977 5.642294 6.456498 7.210044 7.214538 33 H 3.241316 3.803203 4.220262 4.191579 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209718 10.581067 11.231792 10.587377 38 H 10.114412 10.697083 12.085226 12.919149 12.451749 39 H 8.179592 8.219813 9.507612 10.643987 10.621600 40 H 5.925120 6.158887 7.501441 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085898 5.047733 0.000000 35 H 2.851836 7.157480 4.801207 3.490840 0.000000 36 H 7.895882 8.849700 8.573589 5.258113 5.223363 37 H 9.207866 8.551291 9.353189 5.685898 6.846513 38 H 11.101682 9.314607 10.993754 7.071172 8.969838 39 H 9.476095 7.516388 9.590114 5.034241 8.099986 40 H 7.158625 6.566254 7.659724 2.766291 5.645102 41 H 3.373577 5.319847 4.369764 3.192717 4.540854 42 H 3.394388 7.987732 4.956207 6.955433 6.084062 43 H 2.138665 7.995725 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672504 3.655912 2.563229 45 H 4.125178 4.624022 3.786715 2.567361 3.040728 46 H 4.264002 7.492772 6.346992 2.674802 3.066912 47 H 4.446169 8.656176 6.894367 3.899448 2.515164 48 H 3.082007 7.937906 5.821233 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307247 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963719 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878049 10.162825 7.378645 5.475661 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232180 13.200504 11.583200 9.271440 44 H 6.047635 7.157067 9.108118 8.320271 6.121078 45 H 4.872296 5.596548 7.402710 6.687929 4.609996 46 H 5.834722 6.905021 8.484759 6.414603 4.083616 47 H 5.385443 6.972796 8.875947 7.571501 5.188648 48 H 6.721975 8.137126 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558399 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93154 -24.72265 -24.71095 -19.15154 -14.42703 Alpha occ. eigenvalues -- -14.36146 -14.35850 -14.34516 -14.33052 -10.28362 Alpha occ. eigenvalues -- -10.27976 -10.27674 -10.27370 -10.25657 -10.24587 Alpha occ. eigenvalues -- -10.24182 -10.24020 -10.24006 -10.23645 -10.23389 Alpha occ. eigenvalues -- -10.22726 -10.22281 -10.22074 -10.21847 -10.21803 Alpha occ. eigenvalues -- -10.21157 -10.21123 -10.20951 -10.20864 -10.20603 Alpha occ. eigenvalues -- -10.18623 -7.99270 -5.95652 -5.95286 -5.95007 Alpha occ. eigenvalues -- -1.23008 -1.22173 -1.08002 -1.03678 -0.98443 Alpha occ. eigenvalues -- -0.91622 -0.90704 -0.88112 -0.87942 -0.84685 Alpha occ. eigenvalues -- -0.82707 -0.81568 -0.80216 -0.77906 -0.76889 Alpha occ. eigenvalues -- -0.75876 -0.74301 -0.73411 -0.67672 -0.66361 Alpha occ. eigenvalues -- -0.64810 -0.63463 -0.63007 -0.62742 -0.60784 Alpha occ. eigenvalues -- -0.59696 -0.59387 -0.56437 -0.56239 -0.54545 Alpha occ. eigenvalues -- -0.53928 -0.53571 -0.52376 -0.51670 -0.50016 Alpha occ. eigenvalues -- -0.49041 -0.48199 -0.47844 -0.47292 -0.46464 Alpha occ. eigenvalues -- -0.46317 -0.46158 -0.45215 -0.44488 -0.44200 Alpha occ. eigenvalues -- -0.43932 -0.43549 -0.43211 -0.42789 -0.42585 Alpha occ. eigenvalues -- -0.41914 -0.41028 -0.40515 -0.40345 -0.38687 Alpha occ. eigenvalues -- -0.38508 -0.38080 -0.38016 -0.37375 -0.37025 Alpha occ. eigenvalues -- -0.36573 -0.35854 -0.35474 -0.35112 -0.34356 Alpha occ. eigenvalues -- -0.33876 -0.33445 -0.30396 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28951 -0.28739 -0.28351 -0.27391 -0.26865 Alpha occ. eigenvalues -- -0.26259 -0.24608 -0.23527 Alpha virt. eigenvalues -- -0.06852 -0.03837 -0.02522 -0.01930 -0.00560 Alpha virt. eigenvalues -- 0.00266 0.00651 0.02662 0.02823 0.04803 Alpha virt. eigenvalues -- 0.07488 0.08139 0.09385 0.09739 0.10075 Alpha virt. eigenvalues -- 0.11323 0.11914 0.12590 0.12763 0.13470 Alpha virt. eigenvalues -- 0.14356 0.14402 0.14782 0.15108 0.16101 Alpha virt. eigenvalues -- 0.16150 0.16608 0.17056 0.17227 0.17370 Alpha virt. eigenvalues -- 0.17734 0.18698 0.19110 0.19799 0.20443 Alpha virt. eigenvalues -- 0.21775 0.22202 0.22293 0.22847 0.23863 Alpha virt. eigenvalues -- 0.24347 0.25186 0.25721 0.26338 0.26974 Alpha virt. eigenvalues -- 0.28031 0.29313 0.29531 0.30348 0.30916 Alpha virt. eigenvalues -- 0.31991 0.32310 0.33195 0.34053 0.35492 Alpha virt. eigenvalues -- 0.36213 0.37719 0.38269 0.39027 0.39551 Alpha virt. eigenvalues -- 0.41938 0.42474 0.43722 0.45544 0.46927 Alpha virt. eigenvalues -- 0.47858 0.48349 0.49000 0.49726 0.50302 Alpha virt. eigenvalues -- 0.50717 0.51653 0.52025 0.52143 0.52938 Alpha virt. eigenvalues -- 0.53605 0.53735 0.54055 0.54865 0.55087 Alpha virt. eigenvalues -- 0.55507 0.56038 0.56324 0.57137 0.57470 Alpha virt. eigenvalues -- 0.57688 0.57754 0.58086 0.58605 0.58909 Alpha virt. eigenvalues -- 0.59062 0.59555 0.59848 0.60742 0.61238 Alpha virt. eigenvalues -- 0.62097 0.62381 0.63293 0.64268 0.64433 Alpha virt. eigenvalues -- 0.64766 0.64797 0.65187 0.66087 0.67006 Alpha virt. eigenvalues -- 0.68542 0.69119 0.69530 0.70125 0.71237 Alpha virt. eigenvalues -- 0.71458 0.72547 0.73018 0.74251 0.75467 Alpha virt. eigenvalues -- 0.76082 0.76378 0.77162 0.77268 0.77528 Alpha virt. eigenvalues -- 0.78293 0.78442 0.78642 0.79059 0.80207 Alpha virt. eigenvalues -- 0.80665 0.80878 0.81190 0.81572 0.82658 Alpha virt. eigenvalues -- 0.82862 0.83026 0.83858 0.84478 0.85165 Alpha virt. eigenvalues -- 0.85379 0.85887 0.86381 0.87046 0.87350 Alpha virt. eigenvalues -- 0.87796 0.88156 0.88939 0.89305 0.90572 Alpha virt. eigenvalues -- 0.91281 0.91350 0.92672 0.93246 0.93341 Alpha virt. eigenvalues -- 0.94418 0.95281 0.95638 0.96928 0.97385 Alpha virt. eigenvalues -- 0.99130 0.99313 1.00390 1.00933 1.01441 Alpha virt. eigenvalues -- 1.01704 1.03672 1.05472 1.08157 1.08859 Alpha virt. eigenvalues -- 1.09141 1.09777 1.10377 1.10827 1.11962 Alpha virt. eigenvalues -- 1.12944 1.13801 1.15576 1.16005 1.16765 Alpha virt. eigenvalues -- 1.18396 1.19134 1.19583 1.20116 1.21305 Alpha virt. eigenvalues -- 1.21972 1.22636 1.23964 1.25966 1.26838 Alpha virt. eigenvalues -- 1.27179 1.27448 1.28304 1.30050 1.30886 Alpha virt. eigenvalues -- 1.32413 1.33126 1.33793 1.34523 1.34988 Alpha virt. eigenvalues -- 1.35861 1.36368 1.36863 1.37371 1.37625 Alpha virt. eigenvalues -- 1.37831 1.38811 1.39664 1.39742 1.41356 Alpha virt. eigenvalues -- 1.42312 1.42695 1.43331 1.44777 1.45980 Alpha virt. eigenvalues -- 1.46398 1.47493 1.48289 1.49687 1.49959 Alpha virt. eigenvalues -- 1.50183 1.51361 1.52120 1.52936 1.53508 Alpha virt. eigenvalues -- 1.54561 1.56358 1.58378 1.59638 1.62043 Alpha virt. eigenvalues -- 1.63039 1.65309 1.65763 1.67572 1.68811 Alpha virt. eigenvalues -- 1.69483 1.72181 1.73979 1.74268 1.75129 Alpha virt. eigenvalues -- 1.75725 1.76577 1.76815 1.78129 1.78767 Alpha virt. eigenvalues -- 1.79683 1.79881 1.81006 1.81389 1.82056 Alpha virt. eigenvalues -- 1.82385 1.83456 1.83669 1.84959 1.85742 Alpha virt. eigenvalues -- 1.86102 1.87140 1.87755 1.88788 1.89616 Alpha virt. eigenvalues -- 1.90814 1.91228 1.92019 1.92436 1.92542 Alpha virt. eigenvalues -- 1.93073 1.93129 1.93583 1.94143 1.95482 Alpha virt. eigenvalues -- 1.95705 1.95979 1.96412 1.97137 1.97525 Alpha virt. eigenvalues -- 1.99311 1.99857 2.01760 2.01778 2.04109 Alpha virt. eigenvalues -- 2.04426 2.05448 2.05851 2.06006 2.07039 Alpha virt. eigenvalues -- 2.08425 2.08685 2.09752 2.10435 2.10568 Alpha virt. eigenvalues -- 2.10870 2.12735 2.13493 2.14096 2.15218 Alpha virt. eigenvalues -- 2.15840 2.17264 2.20097 2.21322 2.21854 Alpha virt. eigenvalues -- 2.22442 2.23378 2.23563 2.25305 2.25707 Alpha virt. eigenvalues -- 2.26633 2.27297 2.28089 2.28575 2.28954 Alpha virt. eigenvalues -- 2.29638 2.30982 2.31495 2.31768 2.32627 Alpha virt. eigenvalues -- 2.33916 2.34435 2.35035 2.35497 2.36289 Alpha virt. eigenvalues -- 2.38240 2.38737 2.39578 2.39769 2.40077 Alpha virt. eigenvalues -- 2.40515 2.42555 2.43517 2.44292 2.45204 Alpha virt. eigenvalues -- 2.46545 2.47961 2.48242 2.49114 2.49475 Alpha virt. eigenvalues -- 2.50019 2.50521 2.51061 2.52574 2.53423 Alpha virt. eigenvalues -- 2.54672 2.56291 2.56857 2.57166 2.58272 Alpha virt. eigenvalues -- 2.58460 2.59205 2.60489 2.61190 2.62043 Alpha virt. eigenvalues -- 2.62487 2.63720 2.63915 2.64814 2.65369 Alpha virt. eigenvalues -- 2.65539 2.67447 2.67818 2.69191 2.69948 Alpha virt. eigenvalues -- 2.70710 2.72009 2.73541 2.74370 2.74639 Alpha virt. eigenvalues -- 2.76606 2.77308 2.78688 2.80244 2.81069 Alpha virt. eigenvalues -- 2.81851 2.82760 2.83403 2.85752 2.87258 Alpha virt. eigenvalues -- 2.88548 2.89888 2.90633 2.92529 2.92929 Alpha virt. eigenvalues -- 2.94755 2.96138 3.00904 3.02474 3.04435 Alpha virt. eigenvalues -- 3.04629 3.05215 3.06421 3.07346 3.11273 Alpha virt. eigenvalues -- 3.13057 3.16459 3.16906 3.18477 3.20307 Alpha virt. eigenvalues -- 3.22076 3.24518 3.25175 3.28570 3.32309 Alpha virt. eigenvalues -- 3.35133 3.35277 3.37639 3.38729 3.44932 Alpha virt. eigenvalues -- 3.46079 3.46612 3.47258 3.48653 3.50288 Alpha virt. eigenvalues -- 3.51325 3.55840 3.57770 3.75392 3.77774 Alpha virt. eigenvalues -- 3.82070 3.94046 4.01149 4.03861 4.04056 Alpha virt. eigenvalues -- 4.07856 4.09485 4.10992 4.13186 4.13890 Alpha virt. eigenvalues -- 4.16717 4.19875 4.22523 4.24470 4.29259 Alpha virt. eigenvalues -- 4.31624 4.36484 4.38277 4.41198 4.42252 Alpha virt. eigenvalues -- 4.43041 4.45345 4.50654 4.61649 4.62612 Alpha virt. eigenvalues -- 4.66039 4.73549 4.83344 4.89076 5.25200 Alpha virt. eigenvalues -- 5.71642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329314 -0.000060 0.000000 -0.000419 -0.000008 -0.000002 2 F -0.000060 9.101601 0.000000 0.000017 -0.000074 -0.000001 3 F 0.000000 0.000000 9.096288 0.000000 0.000000 0.000000 4 O -0.000419 0.000017 0.000000 8.239550 -0.002432 0.003546 5 N -0.000008 -0.000074 0.000000 -0.002432 6.667633 0.288358 6 N -0.000002 -0.000001 0.000000 0.003546 0.288358 6.796325 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075198 -0.066329 8 N -0.080771 0.000000 0.000000 -0.017969 -0.000002 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109731 0.465117 11 C 0.000000 -0.000058 0.000000 0.000333 0.387167 -0.102478 12 C 0.001313 -0.006377 0.000000 -0.056581 0.252947 -0.048725 13 C 0.001223 0.001387 -0.000028 0.225976 -0.047556 -0.002006 14 C -0.054140 -0.007111 0.000000 -0.041693 0.003333 0.000018 15 C 0.000603 -0.000122 0.000000 -0.005555 -0.000077 0.000000 16 C 0.302037 0.000254 0.000000 -0.009487 0.000103 -0.000032 17 C 0.305688 0.000000 0.000000 -0.000038 0.000000 0.000001 18 C -0.074474 0.000000 0.000000 0.000409 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004102 0.000000 0.000000 0.000088 0.000000 -0.000002 21 C 0.000280 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 0.000040 0.000000 0.000000 -0.000110 0.000000 0.000002 26 C -0.000197 -0.059988 0.003467 -0.046434 -0.003219 -0.000129 27 C 0.000003 0.002827 -0.038528 -0.007480 0.000932 0.000044 28 C 0.000000 -0.000048 0.287284 0.000758 -0.000017 0.000002 29 C 0.000000 0.002826 -0.043451 -0.000005 0.000013 0.000000 30 C -0.000001 -0.042720 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279436 0.000107 0.002914 -0.001150 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005527 -0.048828 33 H 0.000000 0.000115 0.000000 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0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000075 0.000000 0.000000 0.000000 11 C -0.000003 -0.001151 0.004134 0.000000 0.000000 0.000000 12 C 0.000005 0.358931 0.368819 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028695 -0.032573 -0.006704 0.004322 -0.008258 14 C 0.000000 0.000793 -0.009552 -0.033489 -0.028958 -0.028326 15 C 0.000001 -0.000121 0.000047 0.382136 0.379708 0.378356 16 C 0.000000 0.000334 0.006403 -0.008592 -0.003109 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000538 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 -0.000030 -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 0.005992 -0.008883 0.005230 -0.001771 0.000076 0.008000 27 C 0.000248 -0.000192 -0.000085 0.000474 0.000015 0.000302 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031291 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361566 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030590 0.000625 0.000135 0.000053 0.000072 0.001655 32 H 0.000000 0.000006 -0.000014 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000124 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005064 -0.003249 -0.003411 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 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005795 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562540 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558616 -0.022819 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022819 0.554015 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575461 -0.028523 -0.026958 47 H 0.000000 -0.000001 -0.000003 -0.028523 0.582236 -0.027658 48 H -0.000001 -0.000006 -0.000005 -0.026958 -0.027658 0.576057 Mulliken charges: 1 1 S 0.294183 2 F -0.302841 3 F -0.306315 4 O -0.596955 5 N -0.258485 6 N -0.298040 7 N -0.505754 8 N -0.522659 9 N -0.532917 10 C 0.207557 11 C 0.278505 12 C -0.067920 13 C 0.266140 14 C -0.123943 15 C -0.310593 16 C 0.090718 17 C -0.342819 18 C 0.266814 19 C 0.256141 20 C 0.101565 21 C -0.132120 22 C -0.090800 23 C 0.091975 24 C -0.086972 25 C -0.122727 26 C -0.000732 27 C -0.162968 28 C 0.353006 29 C -0.143752 30 C -0.137830 31 C 0.312541 32 H 0.129021 33 H 0.156199 34 H 0.338048 35 H 0.134817 36 H 0.173031 37 H 0.123247 38 H 0.134015 39 H 0.133245 40 H 0.128740 41 H 0.135566 42 H 0.131464 43 H 0.134120 44 H 0.150979 45 H 0.151471 46 H 0.126386 47 H 0.122553 48 H 0.125096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294183 2 F -0.302841 3 F -0.306315 4 O -0.258907 5 N -0.258485 6 N -0.298040 7 N -0.505754 8 N -0.522659 9 N -0.532917 10 C 0.336578 11 C 0.434703 12 C 0.234529 13 C 0.266140 14 C 0.010874 15 C 0.063442 16 C 0.090718 17 C -0.169788 18 C 0.266814 19 C 0.256141 20 C 0.101565 21 C -0.008872 22 C 0.043215 23 C 0.091975 24 C 0.046273 25 C 0.006013 26 C -0.000732 27 C -0.027402 28 C 0.353006 29 C -0.012288 30 C -0.003710 31 C 0.312541 Electronic spatial extent (au): = 100147.2023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3208 Y= 0.7365 Z= -3.0456 Tot= 11.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6806 YY= -194.0345 ZZ= -230.2846 XY= -91.9146 XZ= -85.8848 YZ= -5.3294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3193 YY= 13.9654 ZZ= -22.2847 XY= -91.9146 XZ= -85.8848 YZ= -5.3294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.1311 YYY= -5071.2980 ZZZ= -3870.2333 XYY= -954.6538 XXY= -1662.2810 XXZ= -1204.0759 XZZ= -960.4200 YZZ= -1529.6315 YYZ= -1181.9321 XYZ= -531.5425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.3513 YYYY= -93346.7796 ZZZZ= -58598.3726 XXXY= -2112.0220 XXXZ= -2731.1459 YYYX= -11240.9222 YYYZ= -26857.0177 ZZZX= -11982.6738 ZZZY= -23548.6358 XXYY= -15984.6920 XXZZ= -10820.9499 YYZZ= -21402.8046 XXYZ= -8357.2146 YYXZ= -4730.3758 ZZXY= -5131.0983 N-N= 3.103014576663D+03 E-N=-1.040684215602D+04 KE= 1.781547753348D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \15-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,-2.9769557155,7.9827 653912,6.7101644354\F,-1.9895828844,10.8247779692,2.785398997\F,2.3888 69685,9.335572539,-0.0830104399\O,1.1047616761,8.4269845719,4.47130083 31\N,1.1207431892,11.2480767408,5.074896342\N,2.1663153876,10.97397701 15,5.9033911186\N,2.6593691823,12.7337632352,4.5563751515\N,-0.4905727 161,7.36951416,6.5055882068\N,3.7566502962,4.1608170363,12.0074110515\ C,3.0567358916,11.8898415989,5.5511073131\C,1.4375260901,12.2964715392 ,4.2843789081\C,-0.0948990421,10.4498974389,5.110040617\C,-0.041468790 5,9.1998244849,4.1735771732\C,-1.3463853717,8.3399728408,4.3809051439\ C,-1.3719885857,7.1073091574,3.4531009826\C,-1.471226556,7.8908932827, 5.8181341596\C,-2.1902297332,7.2713550084,8.0725060495\C,-0.8702298111 ,7.0173714876,7.7916649198\C,2.9735253224,4.6461521799,11.2955036591\C ,0.1177380829,6.4142463124,8.7037358042\C,-0.1283165048,6.320488298,10 .0857583388\C,0.8007092639,5.7400379188,10.9376974385\C,2.0101641397,5 .2427576971,10.4202038056\C,2.2710946356,5.3368490299,9.0426039376\C,1 .3322938873,5.9167232901,8.1991020845\C,0.0810726907,9.6464743713,2.71 33274323\C,1.1945453387,9.2817664947,1.9478222344\C,1.2990265905,9.705 0570074,0.6289380461\C,0.3313099332,10.4898102236,0.0155365555\C,-0.78 40915391,10.8612287536,0.7655524528\C,-0.8859616114,10.4380251169,2.08 36056318\H,4.0228758649,11.955261048,6.0329725607\H,0.7590782126,12.70 40035919,3.5487638203\H,0.927971266,7.9820515202,5.3247849876\H,-2.204 3381581,8.9738931123,4.1454425358\H,-2.740781164,7.0672332254,8.978702 1501\H,-1.0461226626,6.7177651163,10.5049364714\H,0.6004795208,5.67616 33443,12.0013933186\H,3.2027788479,4.9537692589,8.6411591674\H,1.53230 32733,5.9807062652,7.1363494491\H,1.9710012118,8.669705394,2.386645352 3\H,0.4486975759,10.7994986508,-1.0163768007\H,-1.5730838831,11.472269 8859,0.3423159707\H,-0.9352195484,11.0899197083,4.8396412991\H,-0.2226 268625,10.1262864646,6.1431500433\H,-0.493196759,6.4822571351,3.626119 1728\H,-2.2675405457,6.5102176639,3.6430889435\H,-1.3821816113,7.41320 64276,2.4045511739\\Version=ES64L-G09RevD.01\HF=-1795.4442324\RMSD=6.9 01e-09\RMSF=1.306e-06\Dipole=-4.4539558,0.2897472,-1.1982482\Quadrupol e=6.1852058,10.3829351,-16.5681409,-68.3362335,-63.8532462,-3.9622529\ PG=C01 [X(C22H17F2N5O1S1)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 13 hours 34 minutes 13.9 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:32:37 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=21,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=21,98=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-1309.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9769557155,7.9827653912,6.7101644354 F,0,-1.9895828844,10.8247779692,2.785398997 F,0,2.388869685,9.335572539,-0.0830104399 O,0,1.1047616761,8.4269845719,4.4713008331 N,0,1.1207431892,11.2480767408,5.074896342 N,0,2.1663153876,10.9739770115,5.9033911186 N,0,2.6593691823,12.7337632352,4.5563751515 N,0,-0.4905727161,7.36951416,6.5055882068 N,0,3.7566502962,4.1608170363,12.0074110515 C,0,3.0567358916,11.8898415989,5.5511073131 C,0,1.4375260901,12.2964715392,4.2843789081 C,0,-0.0948990421,10.4498974389,5.110040617 C,0,-0.0414687905,9.1998244849,4.1735771732 C,0,-1.3463853717,8.3399728408,4.3809051439 C,0,-1.3719885857,7.1073091574,3.4531009826 C,0,-1.471226556,7.8908932827,5.8181341596 C,0,-2.1902297332,7.2713550084,8.0725060495 C,0,-0.8702298111,7.0173714876,7.7916649198 C,0,2.9735253224,4.6461521799,11.2955036591 C,0,0.1177380829,6.4142463124,8.7037358042 C,0,-0.1283165048,6.320488298,10.0857583388 C,0,0.8007092639,5.7400379188,10.9376974385 C,0,2.0101641397,5.2427576971,10.4202038056 C,0,2.2710946356,5.3368490299,9.0426039376 C,0,1.3322938873,5.9167232901,8.1991020845 C,0,0.0810726907,9.6464743713,2.7133274323 C,0,1.1945453387,9.2817664947,1.9478222344 C,0,1.2990265905,9.7050570074,0.6289380461 C,0,0.3313099332,10.4898102236,0.0155365555 C,0,-0.7840915391,10.8612287536,0.7655524528 C,0,-0.8859616114,10.4380251169,2.0836056318 H,0,4.0228758649,11.955261048,6.0329725607 H,0,0.7590782126,12.7040035919,3.5487638203 H,0,0.927971266,7.9820515202,5.3247849876 H,0,-2.2043381581,8.9738931123,4.1454425358 H,0,-2.740781164,7.0672332254,8.9787021501 H,0,-1.0461226626,6.7177651163,10.5049364714 H,0,0.6004795208,5.6761633443,12.0013933186 H,0,3.2027788479,4.9537692589,8.6411591674 H,0,1.5323032733,5.9807062652,7.1363494491 H,0,1.9710012118,8.669705394,2.3866453523 H,0,0.4486975759,10.7994986508,-1.0163768007 H,0,-1.5730838831,11.4722698859,0.3423159707 H,0,-0.9352195484,11.0899197083,4.8396412991 H,0,-0.2226268625,10.1262864646,6.1431500433 H,0,-0.493196759,6.4822571351,3.6261191728 H,0,-2.2675405457,6.5102176639,3.6430889435 H,0,-1.3821816113,7.4132064276,2.4045511739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7525 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7266 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3638 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3532 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4141 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9786 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3507 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4547 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3251 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3259 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3062 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1643 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) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5764 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 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) 1.0924 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) 1.4737 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4318 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4069 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4062 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3877 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0844 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4064 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4052 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3889 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) 1.3996 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3994 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) 1.3887 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) 1.3881 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3428 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.5986 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4023 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0941 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4957 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.4191 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3602 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5823 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2059 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5745 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2181 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6125 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9521 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4321 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3182 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4195 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4809 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3198 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5376 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6009 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7974 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1922 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1687 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2188 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9188 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5243 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7395 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8311 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7726 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4601 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7195 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2168 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.4002 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2116 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7099 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.608 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6534 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.192 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4586 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6549 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8654 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6608 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5145 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.812 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9512 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6358 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4088 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.198 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1159 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.686 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9206 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.221 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8514 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8494 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2169 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9318 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1493 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7842 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.855 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9201 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2245 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.903 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3823 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7128 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5986 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5873 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8109 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9832 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7775 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2393 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4837 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8897 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6266 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.055 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4354 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5096 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2229 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4891 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2879 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2118 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4867 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.3014 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9888 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.016 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0575 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4449 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3405 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4722 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.1179 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.2235 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.529 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0038 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.0719 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0386 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4226 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -179.0045 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6115 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.0221 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.1499 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.462 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.8388 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -31.9891 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.6771 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0324 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.591 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0547 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6052 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0538 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4114 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4405 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8053 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.72 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9805 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.1147 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0448 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.5394 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.8858 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.1841 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.2317 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.6205 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.3096 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.7254 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8691 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5061 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7483 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4416 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1831 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0591 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.3936 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7688 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.989 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4682 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.789 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.8068 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.514 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5619 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1173 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9384 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9186 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4209 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2183 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7619 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4224 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7602 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2597 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.4008 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1275 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6542 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1796 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0387 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1554 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6263 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6614 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9049 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0259 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2176 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.5343 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.5743 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.2611 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.6302 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3885 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.5895 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5044 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.5176 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5588 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0577 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3353 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8363 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.334 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8342 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.7012 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.799 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8346 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0118 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.333 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4898 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9992 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.202 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1782 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9753 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0011 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.4983 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7977 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2983 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3539 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6917 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0049 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9495 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4809 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3926 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8258 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0476 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9534 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.054 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0924 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9002 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9576 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0373 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0499 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9553 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0024 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9667 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9924 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0385 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8236 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0519 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2066 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9179 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 -2.976956 7.982765 6.710164 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083010 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166315 10.973977 5.903391 7 7 0 2.659369 12.733763 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160817 12.007411 10 6 0 3.056736 11.889842 5.551107 11 6 0 1.437526 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017371 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336849 9.042604 25 6 0 1.332294 5.916723 8.199102 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299027 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015537 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083606 32 1 0 4.022876 11.955261 6.032973 33 1 0 0.759078 12.704004 3.548764 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067233 8.978702 37 1 0 -1.046123 6.717765 10.504936 38 1 0 0.600480 5.676163 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532303 5.980706 7.136349 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448698 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222627 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761815 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645336 2.884986 0.000000 6 N 6.004287 5.197656 6.210548 3.108850 1.361894 7 N 7.679775 5.328540 5.757149 4.579562 2.200795 8 N 2.569052 5.293929 7.454274 2.793145 4.436943 9 N 9.381341 12.746493 13.222224 9.056802 10.258509 10 C 7.281078 5.852251 6.222027 4.119170 2.094447 11 C 6.631753 4.019689 5.361536 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022185 5.905073 2.454356 3.876263 15 C 3.735078 3.827117 5.622570 2.985392 5.098028 16 C 1.752535 4.251336 7.197982 2.955853 4.305971 17 C 1.726562 6.373427 9.578183 5.016087 5.980177 18 C 2.557327 6.388427 8.832117 4.112471 5.407742 19 C 8.219887 11.628832 12.320839 8.022264 9.258194 20 C 4.001463 7.675956 9.534102 4.789451 6.127023 21 C 4.719380 8.777710 10.900955 6.122086 7.137928 22 C 6.096935 10.005013 11.700689 7.009024 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088711 24 C 6.323225 9.350045 9.963960 5.639688 7.211701 25 C 5.005507 8.026958 9.022099 4.499965 6.182940 26 C 5.300394 2.383529 3.638969 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665831 3.694647 28 C 7.630965 4.088894 1.353199 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176417 30 C 6.959355 2.352513 3.621515 4.819324 4.727419 31 C 5.639646 1.363844 4.078498 3.702479 3.692001 32 H 8.076940 6.926354 6.851131 4.837659 3.136940 33 H 6.800183 3.416043 5.214627 4.389016 2.140001 34 H 4.143396 4.800177 5.762855 0.978599 3.281238 35 H 2.856059 2.306862 6.253654 3.369783 4.134243 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794824 11.434890 6.629668 7.396240 38 H 6.790844 10.869738 12.752350 8.032659 8.904676 39 H 7.147914 9.783624 9.796621 5.818300 7.528042 40 H 4.952100 7.402667 8.006747 3.642740 5.671346 41 H 6.606586 4.526540 2.591755 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787325 5.450164 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535890 3.858046 6.797810 2.728492 2.050420 46 H 4.234610 4.669418 5.495940 2.655140 5.236105 47 H 3.475431 4.407757 6.599137 3.966403 5.998154 48 H 4.626663 3.486087 4.909611 3.388818 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518952 0.000000 9 N 9.284793 11.411283 7.655370 0.000000 10 C 1.325051 1.363670 5.824757 10.095125 0.000000 11 C 2.213894 1.325936 5.738139 11.454800 2.095660 12 C 2.452989 3.620578 3.404831 10.097558 3.492962 13 C 3.318762 4.464279 2.998334 10.059138 4.328124 14 C 4.647043 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008997 3.187997 10.400047 6.847470 16 C 4.769107 6.489010 1.306182 8.919154 6.046928 17 C 6.115060 8.106768 2.313807 7.779737 7.430916 18 C 5.333002 7.456695 1.386412 6.880439 6.646963 19 C 8.352714 10.532046 6.508453 1.164323 9.245326 20 C 5.729725 7.974759 2.472738 5.406838 6.968423 21 C 6.664270 8.914896 3.748240 4.842509 7.856546 22 C 7.389400 9.648217 4.895528 3.517927 8.480866 23 C 7.298826 9.535257 5.108913 2.596158 8.305850 24 C 6.453127 8.659754 4.265558 3.518524 7.466558 25 C 5.616199 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684043 27 C 4.410719 4.567991 5.222027 11.575139 4.822185 28 C 5.493833 5.142796 6.572096 12.893726 5.664854 29 C 6.186153 5.574442 7.247931 13.985498 6.326972 30 C 5.925791 5.452902 6.725045 13.852553 6.221859 31 C 4.918780 4.894320 5.396853 12.626920 5.447587 32 H 2.103931 2.155355 6.451640 9.824365 1.081619 33 H 3.243082 2.151109 6.225851 12.390326 3.154595 34 H 3.289362 5.115365 1.944676 8.201265 4.455747 35 H 5.117942 6.161261 3.328860 10.977688 6.177180 36 H 6.985684 8.990448 3.357247 7.735435 8.283548 37 H 7.043388 9.236248 4.090012 5.644647 8.253741 38 H 8.228262 10.463128 5.853350 3.501103 9.287044 39 H 6.694216 8.803923 4.902788 3.502456 7.594659 40 H 5.182172 7.316442 2.533510 5.655701 6.305138 41 H 4.208957 4.658127 4.971472 10.773938 4.643481 42 H 7.131889 6.299525 8.320275 14.987785 7.150004 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100550 11.018304 4.133009 45 H 2.546195 4.197939 2.793376 9.263424 3.770260 46 H 5.695131 7.062958 3.013067 9.679687 6.749042 47 H 6.685297 7.990059 3.477054 10.572249 7.805691 48 H 6.124769 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537692 0.000000 13 C 3.433501 1.562850 0.000000 14 C 4.838736 2.559226 1.576432 0.000000 15 C 5.959178 3.943260 2.582245 1.543028 0.000000 16 C 5.497487 2.990682 2.542061 1.510922 2.493438 17 C 7.263767 4.823872 4.851579 3.934709 4.694181 18 C 6.745049 4.424306 4.305869 3.689076 4.368408 19 C 10.490117 9.019902 8.974851 8.950844 9.297530 20 C 7.474833 5.407989 5.320445 4.953680 5.501708 21 C 8.474682 6.466135 6.576626 6.173116 6.793964 22 C 9.362639 7.546289 7.644129 7.373005 7.912599 23 C 9.366490 7.729387 7.673846 7.571809 7.965929 24 C 8.471829 6.870680 6.631587 6.620902 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533908 1.531941 2.554486 3.017617 27 C 3.821908 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751641 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369477 5.147126 5.114625 30 C 4.402005 4.418004 3.863468 4.443386 4.654079 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139751 4.480401 5.250588 6.680464 7.698242 33 H 1.080511 2.871908 3.648361 4.916320 5.989456 34 H 4.467249 2.680045 1.935992 2.488316 3.091632 35 H 4.931735 2.749322 2.174820 1.092420 2.157841 36 H 8.175565 5.780108 5.909607 4.970306 5.692756 37 H 8.716984 6.628615 6.874304 6.342356 7.070100 38 H 10.202031 8.412065 8.608309 8.304096 8.888876 39 H 8.718539 7.317848 6.965157 7.093027 7.244458 40 H 6.930484 5.169853 4.649462 4.630924 4.823947 41 H 4.127883 3.854077 2.743025 3.884694 3.841092 42 H 5.596134 6.160415 5.452966 6.196954 6.076462 43 H 5.028214 5.095240 4.710458 5.115944 5.363796 44 H 2.719192 1.090359 2.194286 2.818103 4.239628 45 H 3.304670 1.090116 2.184117 2.749410 4.203763 46 H 6.161663 4.254742 2.808726 2.179160 1.092200 47 H 6.900689 4.732166 3.531402 2.177362 1.092990 48 H 5.943970 4.265942 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764389 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242516 0.000000 21 C 4.741539 3.034604 2.509770 3.726702 1.406883 22 C 5.999817 4.415877 3.784328 2.458809 2.431376 23 C 6.349153 5.222088 4.284290 1.431835 2.810680 24 C 5.561053 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776139 2.495705 3.727693 1.406176 26 C 3.889926 6.286557 5.797126 10.345204 6.806881 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155749 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975643 9.598992 30 C 5.901155 8.261718 8.009302 12.791667 9.143506 31 C 4.558193 6.898974 6.654552 11.545583 7.811807 32 H 6.837427 8.043715 7.170651 9.067439 7.286009 33 H 5.769777 7.660048 7.279742 11.394943 8.157579 34 H 2.451092 4.216425 3.201505 7.138767 3.812060 35 H 2.123261 4.280264 4.347730 9.831734 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850058 2.744478 2.735424 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681520 3.413554 39 H 6.200201 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599643 2.155377 41 H 4.922458 7.183331 6.325902 9.826586 6.958973 42 H 7.671808 10.100472 9.676035 13.993600 10.668672 43 H 6.543792 8.819546 8.708210 13.683562 9.917450 44 H 3.387997 5.158285 5.030340 9.923638 6.156449 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114690 47 H 2.696517 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279971 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432277 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133367 9.083505 7.964220 6.750579 27 C 8.760430 9.670409 9.421257 8.188850 7.100774 28 C 10.145150 11.056230 10.783632 9.529739 8.465221 29 C 10.908889 11.919491 11.773156 10.573728 9.427929 30 C 10.388195 11.498292 11.514659 10.409732 9.175232 31 C 9.031201 10.164196 10.240958 9.187854 7.922255 32 H 8.087530 8.547964 8.267799 7.478636 6.956672 33 H 9.179817 10.153565 10.220181 9.313616 8.247508 34 H 5.152029 6.045462 5.885420 4.756391 3.562409 35 H 6.829186 8.100794 8.429474 7.565697 6.187585 36 H 2.933969 4.259256 5.289435 5.302567 4.303648 37 H 1.084393 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162224 3.414751 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114441 8.734046 7.449817 6.463088 42 H 11.985486 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278253 12.377815 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571876 45 H 5.480616 6.578304 6.864940 6.128963 4.936106 46 H 6.471958 7.462189 7.345935 6.188019 4.956250 47 H 6.791190 7.951015 8.113846 7.150578 5.836806 48 H 7.859208 8.965439 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414855 1.389081 0.000000 29 C 2.837589 2.436857 1.388731 0.000000 30 C 2.453154 2.794184 2.386373 1.394488 0.000000 31 C 1.399378 2.384089 2.725339 2.400279 1.388072 32 H 5.646977 5.642294 6.456498 7.210044 7.214538 33 H 3.241316 3.803203 4.220262 4.191579 3.677425 34 H 3.210491 3.628250 5.015716 5.901947 5.657510 35 H 2.779644 4.059154 5.017367 5.077759 4.123444 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209718 10.581067 11.231792 10.587377 38 H 10.114412 10.697083 12.085226 12.919149 12.451749 39 H 8.179592 8.219813 9.507612 10.643987 10.621600 40 H 5.925120 6.158887 7.501441 8.513541 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875726 42 H 3.921136 3.412664 2.151261 1.083758 2.167683 43 H 3.419277 3.877593 3.384407 2.167655 1.083978 44 H 2.763620 4.020937 4.963841 5.023566 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456550 46 H 3.342940 3.674562 4.752010 5.456794 5.238593 47 H 4.026977 4.747784 5.657959 5.979157 5.423296 48 H 2.687739 3.215531 3.948957 4.255459 3.864309 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169446 0.000000 34 H 4.452797 5.085898 5.047733 0.000000 35 H 2.851836 7.157480 4.801207 3.490840 0.000000 36 H 7.895882 8.849700 8.573589 5.258113 5.223363 37 H 9.207866 8.551291 9.353189 5.685898 6.846513 38 H 11.101682 9.314607 10.993754 7.071172 8.969838 39 H 9.476095 7.516388 9.590114 5.034241 8.099986 40 H 7.158625 6.566254 7.659724 2.766291 5.645102 41 H 3.373577 5.319847 4.369764 3.192717 4.540854 42 H 3.394388 7.987732 4.956207 6.955433 6.084062 43 H 2.138665 7.995725 4.151802 6.577378 4.593924 44 H 2.832512 5.172578 2.672504 3.655912 2.563229 45 H 4.125178 4.624022 3.786715 2.567361 3.040728 46 H 4.264002 7.492772 6.346992 2.674802 3.066912 47 H 4.446169 8.656176 6.894367 3.899448 2.515164 48 H 3.082007 7.937906 5.821233 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307247 0.000000 38 H 4.715481 2.456749 0.000000 39 H 6.317165 4.963719 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471748 0.000000 41 H 8.259783 8.878049 10.162825 7.378645 5.475661 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232180 13.200504 11.583200 9.271440 44 H 6.047635 7.157067 9.108118 8.320271 6.121078 45 H 4.872296 5.596548 7.402710 6.687929 4.609996 46 H 5.834722 6.905021 8.484759 6.414603 4.083616 47 H 5.385443 6.972796 8.875947 7.571501 5.188648 48 H 6.721975 8.137126 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558399 0.000000 45 H 4.587479 7.222376 6.106151 1.770738 0.000000 46 H 3.520440 6.409252 6.070399 4.785245 4.437071 47 H 4.920089 6.891045 5.999945 4.917366 4.848498 48 H 3.580914 5.149936 4.556891 4.432568 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145766635 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-1309.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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1663 1471. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1341 714. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 1 cycles NFock= 1 Conv=0.91D-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 0.13229055D+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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 4.16D+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= 7.92D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.10D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.58D-03 7.48D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.09D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.56D-08 8.00D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.36D-11 2.23D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 884 with 147 vectors. Isotropic polarizability for W= 0.000000 372.43 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 -- -88.93154 -24.72265 -24.71095 -19.15154 -14.42703 Alpha occ. eigenvalues -- -14.36146 -14.35850 -14.34515 -14.33052 -10.28361 Alpha occ. eigenvalues -- -10.27977 -10.27674 -10.27370 -10.25657 -10.24587 Alpha occ. eigenvalues -- -10.24182 -10.24020 -10.24006 -10.23645 -10.23389 Alpha occ. eigenvalues -- -10.22726 -10.22281 -10.22074 -10.21847 -10.21803 Alpha occ. eigenvalues -- -10.21157 -10.21123 -10.20951 -10.20864 -10.20603 Alpha occ. eigenvalues -- -10.18623 -7.99270 -5.95652 -5.95286 -5.95007 Alpha occ. eigenvalues -- -1.23008 -1.22173 -1.08002 -1.03678 -0.98443 Alpha occ. eigenvalues -- -0.91622 -0.90704 -0.88112 -0.87942 -0.84685 Alpha occ. eigenvalues -- -0.82707 -0.81568 -0.80216 -0.77906 -0.76889 Alpha occ. eigenvalues -- -0.75876 -0.74301 -0.73411 -0.67672 -0.66361 Alpha occ. eigenvalues -- -0.64810 -0.63463 -0.63007 -0.62742 -0.60784 Alpha occ. eigenvalues -- -0.59696 -0.59387 -0.56437 -0.56239 -0.54545 Alpha occ. eigenvalues -- -0.53928 -0.53571 -0.52376 -0.51670 -0.50016 Alpha occ. eigenvalues -- -0.49041 -0.48199 -0.47844 -0.47292 -0.46464 Alpha occ. eigenvalues -- -0.46317 -0.46158 -0.45215 -0.44488 -0.44200 Alpha occ. eigenvalues -- -0.43932 -0.43549 -0.43211 -0.42789 -0.42585 Alpha occ. eigenvalues -- -0.41914 -0.41028 -0.40515 -0.40345 -0.38687 Alpha occ. eigenvalues -- -0.38508 -0.38080 -0.38016 -0.37375 -0.37025 Alpha occ. eigenvalues -- -0.36573 -0.35854 -0.35474 -0.35112 -0.34356 Alpha occ. eigenvalues -- -0.33875 -0.33445 -0.30396 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28951 -0.28739 -0.28351 -0.27391 -0.26865 Alpha occ. eigenvalues -- -0.26259 -0.24608 -0.23527 Alpha virt. eigenvalues -- -0.06852 -0.03837 -0.02522 -0.01930 -0.00560 Alpha virt. eigenvalues -- 0.00266 0.00651 0.02662 0.02823 0.04803 Alpha virt. eigenvalues -- 0.07488 0.08139 0.09385 0.09739 0.10075 Alpha virt. eigenvalues -- 0.11323 0.11914 0.12590 0.12763 0.13470 Alpha virt. eigenvalues -- 0.14356 0.14402 0.14782 0.15108 0.16101 Alpha virt. eigenvalues -- 0.16150 0.16608 0.17056 0.17227 0.17370 Alpha virt. eigenvalues -- 0.17734 0.18698 0.19110 0.19799 0.20443 Alpha virt. eigenvalues -- 0.21775 0.22202 0.22293 0.22847 0.23863 Alpha virt. eigenvalues -- 0.24347 0.25186 0.25721 0.26338 0.26974 Alpha virt. eigenvalues -- 0.28031 0.29313 0.29531 0.30348 0.30916 Alpha virt. eigenvalues -- 0.31991 0.32310 0.33195 0.34053 0.35492 Alpha virt. eigenvalues -- 0.36213 0.37719 0.38269 0.39027 0.39551 Alpha virt. eigenvalues -- 0.41938 0.42474 0.43722 0.45544 0.46927 Alpha virt. eigenvalues -- 0.47858 0.48349 0.49000 0.49726 0.50302 Alpha virt. eigenvalues -- 0.50717 0.51653 0.52025 0.52143 0.52938 Alpha virt. eigenvalues -- 0.53605 0.53735 0.54055 0.54865 0.55087 Alpha virt. eigenvalues -- 0.55507 0.56038 0.56324 0.57137 0.57470 Alpha virt. eigenvalues -- 0.57688 0.57754 0.58086 0.58605 0.58909 Alpha virt. eigenvalues -- 0.59062 0.59555 0.59848 0.60742 0.61238 Alpha virt. eigenvalues -- 0.62097 0.62381 0.63293 0.64268 0.64433 Alpha virt. eigenvalues -- 0.64766 0.64797 0.65187 0.66087 0.67006 Alpha virt. eigenvalues -- 0.68542 0.69119 0.69530 0.70125 0.71237 Alpha virt. eigenvalues -- 0.71458 0.72547 0.73018 0.74251 0.75467 Alpha virt. eigenvalues -- 0.76082 0.76378 0.77162 0.77268 0.77528 Alpha virt. eigenvalues -- 0.78293 0.78442 0.78642 0.79059 0.80207 Alpha virt. eigenvalues -- 0.80665 0.80878 0.81190 0.81572 0.82658 Alpha virt. eigenvalues -- 0.82862 0.83026 0.83858 0.84478 0.85165 Alpha virt. eigenvalues -- 0.85379 0.85887 0.86381 0.87046 0.87350 Alpha virt. eigenvalues -- 0.87796 0.88156 0.88939 0.89305 0.90572 Alpha virt. eigenvalues -- 0.91281 0.91350 0.92672 0.93246 0.93341 Alpha virt. eigenvalues -- 0.94418 0.95281 0.95638 0.96928 0.97385 Alpha virt. 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C 0.479088 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.986161 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223076 0.421058 -0.000203 -0.025415 -0.063835 27 C 0.000000 0.421058 5.148503 0.439660 -0.077250 -0.037265 28 C 0.000000 -0.000203 0.439660 4.549328 0.484911 -0.005437 29 C 0.000000 -0.025415 -0.077250 0.484911 5.048300 0.433538 30 C 0.000000 -0.063835 -0.037265 -0.005437 0.433538 5.013927 31 C 0.000000 0.401612 -0.027648 -0.045341 -0.021603 0.501286 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000299 -0.000288 -0.000032 0.000051 0.000815 34 H 0.000382 0.005877 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009863 -0.000300 0.000011 -0.000017 0.000245 36 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005102 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000581 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030685 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.372011 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033813 0.363645 -0.038287 0.006108 -0.000256 42 H 0.000000 -0.000058 0.005985 -0.034001 0.367270 -0.033311 43 H 0.000000 0.005992 0.000248 0.003321 -0.031291 0.361566 44 H 0.000000 -0.008883 -0.000192 0.000008 -0.000014 0.000203 45 H -0.000001 0.005230 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001771 0.000474 0.000000 -0.000001 0.000004 47 H 0.000000 0.000076 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008000 0.000302 -0.000093 -0.000016 -0.000017 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001196 -0.002112 -0.030029 2 F 0.279436 0.000000 0.000115 0.000001 0.016069 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002914 0.000002 0.000010 0.278368 0.003487 0.000000 5 N -0.001150 0.005527 -0.042878 -0.000487 0.000021 0.000000 6 N -0.000015 -0.048828 0.003753 0.001973 -0.000002 0.000000 7 N 0.000037 -0.042548 -0.030908 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.056766 0.004159 0.004411 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398110 0.005223 0.000015 0.000000 0.000000 11 C 0.000177 0.006011 0.384847 0.000033 -0.000002 0.000000 12 C -0.001300 -0.000147 0.001827 -0.001917 -0.002010 0.000000 13 C -0.057260 0.000002 -0.000168 -0.028354 -0.027412 0.000001 14 C -0.003796 0.000000 0.000005 -0.008877 0.359539 -0.000043 15 C -0.002441 0.000000 0.000000 0.000521 -0.034430 0.000001 16 C 0.000189 0.000000 0.000000 -0.006969 -0.033857 0.001946 17 C 0.000000 0.000000 0.000000 0.000471 0.000025 0.361127 18 C 0.000000 0.000000 0.000000 0.000219 0.000028 -0.006278 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000923 0.000003 -0.006309 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002690 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 0.000028 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000382 0.000000 -0.000179 26 C 0.401612 0.000000 0.000299 0.005877 -0.009863 0.000000 27 C -0.027648 0.000001 -0.000288 0.000150 -0.000300 0.000000 28 C -0.045341 0.000000 -0.000032 -0.000006 0.000011 0.000000 29 C -0.021603 0.000000 0.000051 0.000000 -0.000017 0.000000 30 C 0.501286 0.000000 0.000815 0.000003 0.000245 0.000000 31 C 4.676769 0.000000 0.002006 -0.000118 0.002338 0.000000 32 H 0.000000 0.553001 -0.000143 0.000000 0.000000 0.000000 33 H 0.002006 -0.000143 0.518180 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359666 0.000005 -0.000003 35 H 0.002338 0.000000 -0.000002 0.000005 0.589665 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.497489 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002092 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 0.001565 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003986 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030590 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000625 0.000006 0.001174 0.000021 0.001048 0.000000 45 H 0.000135 -0.000014 -0.000097 0.002619 0.000169 -0.000001 46 H 0.000053 0.000000 0.000000 0.000124 0.005064 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003249 0.000000 48 H 0.001655 0.000000 0.000000 -0.000037 -0.003411 0.000000 37 38 39 40 41 42 1 S -0.000045 0.000000 0.000000 0.000047 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 -0.000892 -0.001151 4 O 0.000000 0.000000 0.000000 0.000090 0.016908 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000031 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000014 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000008 0.000001 0.000000 0.010649 0.000003 0.000000 9 N -0.000001 0.000555 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 0.000517 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014501 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 -0.000003 0.000000 0.000000 -0.000203 -0.000008 0.000000 17 C 0.005161 0.000004 0.000002 0.000349 0.000000 0.000000 18 C -0.011462 -0.000176 -0.000168 -0.012429 0.000000 0.000000 19 C -0.000219 -0.006533 -0.006642 -0.000206 0.000000 0.000000 20 C -0.036165 0.003074 0.003106 -0.038644 0.000000 0.000000 21 C 0.367907 -0.030120 0.000538 0.005093 0.000000 0.000000 22 C -0.034213 0.374164 0.004402 0.000528 0.000000 0.000000 23 C 0.003709 -0.041636 -0.042053 0.003822 0.000000 0.000000 24 C 0.000553 0.004359 0.374998 -0.037196 0.000000 0.000000 25 C 0.005102 0.000581 -0.030685 0.372011 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033813 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363645 0.005985 28 C 0.000000 0.000000 0.000000 0.000000 -0.038287 -0.034001 29 C 0.000000 0.000000 0.000000 0.000000 0.006108 0.367270 30 C 0.000000 0.000000 0.000000 0.000000 -0.000256 -0.033311 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003986 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 0.001565 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002092 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579595 -0.005136 0.000016 -0.000146 0.000000 0.000000 38 H -0.005136 0.566977 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.567882 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570932 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559651 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565759 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005795 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 0.000064 0.000075 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 0.000150 -0.000717 0.000100 0.002947 -0.000246 2 F 0.000006 0.014726 0.000135 -0.000005 -0.000003 0.000043 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003341 -0.002241 0.011247 0.000155 0.000019 5 N 0.000000 -0.032161 -0.032516 -0.000001 0.000001 0.000000 6 N 0.000000 0.003069 0.004401 0.000000 0.000000 0.000000 7 N 0.000000 0.000132 -0.000217 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002818 0.004463 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000075 0.000000 0.000000 0.000000 11 C -0.000003 -0.001151 0.004134 0.000000 0.000000 0.000000 12 C 0.000005 0.358931 0.368819 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028695 -0.032573 -0.006704 0.004322 -0.008258 14 C 0.000000 0.000793 -0.009552 -0.033489 -0.028958 -0.028326 15 C 0.000001 -0.000121 0.000047 0.382136 0.379708 0.378356 16 C 0.000000 0.000334 0.006403 -0.008592 -0.003109 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000538 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 -0.000030 -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 0.005992 -0.008883 0.005230 -0.001771 0.000076 0.008000 27 C 0.000248 -0.000192 -0.000085 0.000474 0.000015 0.000302 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031291 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361566 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030590 0.000625 0.000135 0.000053 0.000072 0.001655 32 H 0.000000 0.000006 -0.000014 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000124 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005064 -0.003249 -0.003411 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 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005795 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562540 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558616 -0.022819 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022819 0.554015 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575461 -0.028523 -0.026958 47 H 0.000000 -0.000001 -0.000003 -0.028523 0.582237 -0.027658 48 H -0.000001 -0.000006 -0.000005 -0.026958 -0.027658 0.576057 Mulliken charges: 1 1 S 0.294184 2 F -0.302842 3 F -0.306315 4 O -0.596955 5 N -0.258487 6 N -0.298040 7 N -0.505758 8 N -0.522658 9 N -0.532910 10 C 0.207557 11 C 0.278510 12 C -0.067920 13 C 0.266140 14 C -0.123943 15 C -0.310593 16 C 0.090716 17 C -0.342816 18 C 0.266811 19 C 0.256134 20 C 0.101562 21 C -0.132119 22 C -0.090799 23 C 0.091975 24 C -0.086971 25 C -0.122727 26 C -0.000730 27 C -0.162970 28 C 0.353004 29 C -0.143753 30 C -0.137828 31 C 0.312543 32 H 0.129021 33 H 0.156198 34 H 0.338048 35 H 0.134817 36 H 0.173030 37 H 0.123247 38 H 0.134015 39 H 0.133245 40 H 0.128740 41 H 0.135566 42 H 0.131464 43 H 0.134119 44 H 0.150979 45 H 0.151471 46 H 0.126386 47 H 0.122553 48 H 0.125096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294184 2 F -0.302842 3 F -0.306315 4 O -0.258907 5 N -0.258487 6 N -0.298040 7 N -0.505758 8 N -0.522658 9 N -0.532910 10 C 0.336578 11 C 0.434708 12 C 0.234530 13 C 0.266140 14 C 0.010874 15 C 0.063442 16 C 0.090716 17 C -0.169786 18 C 0.266811 19 C 0.256134 20 C 0.101562 21 C -0.008872 22 C 0.043216 23 C 0.091975 24 C 0.046274 25 C 0.006013 26 C -0.000730 27 C -0.027404 28 C 0.353004 29 C -0.012288 30 C -0.003709 31 C 0.312543 APT charges: 1 1 S -0.191862 2 F -0.657390 3 F -0.669661 4 O -0.939500 5 N -0.330221 6 N -0.312421 7 N -0.645836 8 N -0.756672 9 N -0.625427 10 C 0.297157 11 C 0.399367 12 C 0.315938 13 C 0.682020 14 C 0.010093 15 C 0.013688 16 C 0.499276 17 C -0.038948 18 C 0.125906 19 C 0.526800 20 C 0.379886 21 C -0.211085 22 C 0.092433 23 C -0.169532 24 C 0.112009 25 C -0.225511 26 C -0.036040 27 C -0.144845 28 C 0.687598 29 C -0.093458 30 C -0.042971 31 C 0.537329 32 H 0.062644 33 H 0.104850 34 H 0.551497 35 H 0.016466 36 H 0.126421 37 H 0.055295 38 H 0.056122 39 H 0.055028 40 H 0.084497 41 H 0.133008 42 H 0.076809 43 H 0.075965 44 H 0.027805 45 H 0.002767 46 H 0.015638 47 H -0.015344 48 H -0.017589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.191862 2 F -0.657390 3 F -0.669661 4 O -0.388003 5 N -0.330221 6 N -0.312421 7 N -0.645836 8 N -0.756672 9 N -0.625427 10 C 0.359802 11 C 0.504218 12 C 0.346510 13 C 0.682020 14 C 0.026559 15 C -0.003607 16 C 0.499276 17 C 0.087473 18 C 0.125906 19 C 0.526800 20 C 0.379886 21 C -0.155790 22 C 0.148555 23 C -0.169532 24 C 0.167037 25 C -0.141015 26 C -0.036040 27 C -0.011836 28 C 0.687598 29 C -0.016649 30 C 0.032995 31 C 0.537329 Electronic spatial extent (au): = 100147.2016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3208 Y= 0.7365 Z= -3.0456 Tot= 11.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6804 YY= -194.0344 ZZ= -230.2839 XY= -91.9149 XZ= -85.8846 YZ= -5.3293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3192 YY= 13.9652 ZZ= -22.2843 XY= -91.9149 XZ= -85.8846 YZ= -5.3293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.1306 YYY= -5071.2962 ZZZ= -3870.2221 XYY= -954.6578 XXY= -1662.2808 XXZ= -1204.0737 XZZ= -960.4163 YZZ= -1529.6304 YYZ= -1181.9323 XYZ= -531.5431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.3480 YYYY= -93346.7491 ZZZZ= -58598.2065 XXXY= -2112.0216 XXXZ= -2731.1385 YYYX= -11240.9663 YYYZ= -26857.0186 ZZZX= -11982.6172 ZZZY= -23548.6058 XXYY= -15984.6965 XXZZ= -10820.9221 YYZZ= -21402.8099 XXYZ= -8357.2070 YYXZ= -4730.3896 ZZXY= -5131.0924 N-N= 3.103014576663D+03 E-N=-1.040684218766D+04 KE= 1.781547760503D+03 Exact polarizability: 417.886 -77.327 261.075 46.260 -98.517 438.323 Approx polarizability: 527.689-106.462 311.204 36.237-103.584 498.984 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7259 -0.0022 -0.0019 -0.0016 2.4798 6.3694 Low frequencies --- 12.8336 20.8742 24.0410 Diagonal vibrational polarizability: 85.7983841 95.3578910 115.2506818 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.1822 20.5296 23.9355 Red. masses -- 8.3773 3.8077 7.2369 Frc consts -- 0.0007 0.0009 0.0024 IR Inten -- 0.2601 0.1951 0.2927 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.06 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 0.00 -0.02 -0.01 -0.05 -0.07 -0.13 3 9 0.05 -0.06 0.03 0.03 0.03 0.02 0.09 -0.07 0.08 4 8 0.04 0.05 0.05 0.01 0.00 0.01 -0.04 0.07 0.06 5 7 -0.05 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.04 6 7 0.00 0.17 -0.11 -0.01 0.02 -0.01 -0.19 0.05 0.22 7 7 -0.17 0.20 -0.13 -0.05 0.04 0.00 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.25 -0.03 -0.02 -0.05 -0.01 0.10 -0.04 -0.16 10 6 -0.07 0.23 -0.15 -0.03 0.04 -0.01 -0.10 -0.02 0.26 11 6 -0.15 0.13 -0.08 -0.05 0.02 0.01 0.10 -0.07 -0.01 12 6 -0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.10 0.07 -0.05 13 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.01 -0.02 -0.01 -0.04 0.02 0.00 15 6 0.07 -0.02 0.07 0.02 -0.02 -0.01 -0.02 0.01 0.02 16 6 0.04 0.04 0.04 0.01 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.04 0.10 0.06 0.01 0.01 0.00 0.01 0.09 0.04 18 6 0.03 0.03 0.05 0.01 0.00 0.00 -0.01 0.05 0.01 19 6 -0.06 -0.20 -0.01 -0.02 -0.03 0.00 0.08 -0.02 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.01 0.03 -0.02 21 6 -0.03 -0.13 0.02 0.11 0.22 0.03 0.05 0.01 -0.02 22 6 -0.05 -0.18 0.00 0.10 0.21 0.03 0.07 -0.01 -0.05 23 6 -0.03 -0.14 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.09 24 6 0.00 -0.04 0.02 -0.10 -0.22 -0.03 0.01 0.02 -0.10 25 6 0.02 0.02 0.03 -0.09 -0.21 -0.03 -0.01 0.03 -0.06 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.01 0.02 0.01 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.01 0.01 0.01 0.06 -0.12 -0.04 30 6 0.01 -0.10 -0.03 0.01 -0.01 0.00 0.02 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.06 -0.08 32 1 -0.06 0.29 -0.19 -0.03 0.05 -0.01 -0.17 -0.02 0.39 33 1 -0.21 0.09 -0.05 -0.06 0.02 0.02 0.22 -0.12 -0.15 34 1 0.03 0.04 0.04 0.01 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.02 -0.01 -0.05 0.01 -0.01 36 1 0.05 0.15 0.07 0.02 0.00 0.01 0.03 0.12 0.06 37 1 -0.05 -0.17 0.02 0.20 0.41 0.05 0.06 0.00 0.01 38 1 -0.08 -0.26 -0.01 0.18 0.37 0.06 0.09 -0.03 -0.05 39 1 0.02 -0.01 0.01 -0.18 -0.39 -0.06 0.00 0.02 -0.13 40 1 0.05 0.09 0.04 -0.17 -0.36 -0.06 -0.03 0.05 -0.07 41 1 0.05 0.01 0.05 0.02 0.02 0.01 0.02 0.02 0.09 42 1 0.02 -0.13 -0.03 0.02 0.01 0.01 0.09 -0.15 -0.05 43 1 0.00 -0.13 -0.06 0.00 -0.01 0.00 0.02 -0.15 -0.14 44 1 -0.05 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 -0.01 -0.01 0.00 -0.20 0.11 -0.05 46 1 0.08 0.00 0.09 0.03 -0.01 0.00 -0.01 0.03 0.03 47 1 0.08 -0.04 0.08 0.03 -0.02 -0.01 -0.01 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6330 35.8922 44.3932 Red. masses -- 8.3648 9.6362 7.6710 Frc consts -- 0.0052 0.0073 0.0089 IR Inten -- 1.9025 1.2794 0.3504 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.07 0.00 -0.05 0.07 0.07 0.06 0.23 0.02 2 9 -0.13 -0.16 -0.02 -0.07 -0.14 -0.05 0.04 0.00 0.04 3 9 -0.02 0.27 -0.07 0.23 0.26 0.19 -0.03 -0.02 -0.07 4 8 0.05 0.03 -0.08 -0.08 -0.11 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.04 -0.02 -0.01 -0.06 -0.07 -0.03 -0.09 0.05 6 7 -0.07 -0.02 0.08 0.06 -0.09 -0.15 0.02 -0.15 -0.03 7 7 0.10 -0.14 -0.02 -0.02 -0.09 -0.18 -0.15 0.10 0.22 8 7 0.07 -0.01 0.00 -0.08 -0.04 0.02 -0.03 -0.13 -0.07 9 7 -0.15 -0.13 0.13 0.11 0.08 -0.09 0.05 0.12 -0.02 10 6 0.00 -0.08 0.07 0.04 -0.10 -0.22 -0.05 -0.04 0.08 11 6 0.11 -0.11 -0.08 -0.05 -0.06 -0.09 -0.13 0.06 0.21 12 6 -0.01 -0.01 -0.06 -0.01 -0.06 0.00 0.00 -0.13 0.02 13 6 0.01 -0.01 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.07 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.07 15 6 0.12 -0.10 0.01 -0.13 -0.02 0.03 0.07 -0.13 -0.04 16 6 0.07 -0.02 -0.01 -0.08 -0.01 0.03 0.00 -0.05 -0.05 17 6 0.08 0.11 0.02 -0.04 0.06 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.02 -0.06 0.00 0.03 -0.01 0.02 -0.02 19 6 -0.10 -0.08 0.11 0.07 0.05 -0.06 0.03 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 21 6 0.00 0.03 0.03 -0.01 -0.03 0.01 -0.03 -0.03 -0.03 22 6 -0.05 -0.01 0.05 0.02 -0.02 -0.01 -0.02 -0.01 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.04 0.00 0.02 -0.02 24 6 0.01 -0.01 0.10 -0.01 0.03 -0.04 -0.01 0.02 -0.03 25 6 0.05 0.03 0.07 -0.04 0.02 -0.02 -0.02 0.00 -0.02 26 6 -0.04 0.00 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.01 0.11 -0.07 0.06 0.05 0.09 0.00 -0.04 -0.05 28 6 -0.05 0.15 -0.06 0.14 0.14 0.12 -0.01 -0.01 -0.04 29 6 -0.12 0.08 -0.04 0.15 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.07 0.02 0.03 0.02 0.03 0.03 31 6 -0.11 -0.06 -0.04 -0.01 -0.06 0.00 0.03 0.00 0.02 32 1 -0.04 -0.08 0.14 0.08 -0.13 -0.29 -0.03 -0.05 0.05 33 1 0.18 -0.14 -0.16 -0.10 -0.05 -0.03 -0.19 0.13 0.30 34 1 0.09 0.03 -0.07 -0.09 -0.10 0.02 0.02 -0.13 -0.08 35 1 0.02 -0.12 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.09 0.17 0.04 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.01 0.04 0.01 -0.02 -0.07 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.02 0.04 0.04 -0.03 -0.01 -0.02 -0.02 -0.03 39 1 0.02 -0.02 0.12 -0.01 0.06 -0.07 0.00 0.04 -0.03 40 1 0.09 0.05 0.08 -0.07 0.03 -0.02 -0.02 0.01 -0.02 41 1 0.04 0.17 -0.09 0.06 0.07 0.11 -0.01 -0.08 -0.08 42 1 -0.15 0.11 -0.03 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.08 -0.01 0.07 0.00 0.01 0.03 0.06 0.06 44 1 0.00 0.00 -0.09 -0.01 -0.05 0.02 -0.01 -0.14 0.05 45 1 -0.05 0.00 -0.06 0.03 -0.04 0.01 0.02 -0.18 0.00 46 1 0.14 -0.06 0.04 -0.15 -0.06 0.03 0.06 -0.12 0.02 47 1 0.14 -0.13 0.01 -0.15 0.01 0.03 0.06 -0.12 -0.07 48 1 0.13 -0.13 0.00 -0.12 -0.02 0.03 0.12 -0.15 -0.05 7 8 9 A A A Frequencies -- 60.5842 69.7283 77.4290 Red. masses -- 8.4463 5.7452 6.0718 Frc consts -- 0.0183 0.0165 0.0214 IR Inten -- 3.4436 0.1979 0.4738 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 0.06 0.02 0.10 2 9 0.01 0.02 0.06 -0.08 -0.12 -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 0.06 0.04 0.00 0.03 -0.01 -0.09 -0.02 -0.06 5 7 0.01 0.05 -0.01 0.08 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.18 0.11 0.13 -0.09 -0.09 -0.07 -0.03 -0.02 7 7 0.07 -0.07 -0.17 0.05 0.11 0.15 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.03 0.01 0.04 -0.05 -0.05 9 7 0.12 0.33 0.10 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.04 0.00 -0.06 -0.01 0.03 11 6 0.08 -0.10 -0.18 0.03 0.16 0.16 -0.02 0.02 0.00 12 6 0.02 0.04 0.02 0.05 0.07 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.06 0.01 -0.07 0.00 -0.05 14 6 0.04 0.01 0.01 0.00 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.06 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 -0.01 0.01 17 6 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.14 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.05 0.00 0.03 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.02 -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 -0.10 -0.02 -0.02 -0.04 -0.01 0.02 -0.03 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.17 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.24 -0.03 -0.03 -0.08 -0.01 0.11 -0.08 0.01 26 6 0.01 0.03 0.03 0.01 0.03 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.05 -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 0.00 0.02 -0.10 -0.16 -0.08 0.09 0.07 -0.02 30 6 -0.03 0.01 0.03 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.09 -0.05 0.00 0.05 -0.07 32 1 -0.05 0.18 0.06 0.14 -0.12 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.22 -0.30 -0.01 0.27 0.26 -0.01 0.04 -0.01 34 1 0.02 -0.01 0.00 0.01 0.05 0.00 -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 0.03 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.17 -0.05 -0.03 -0.05 -0.02 0.05 -0.04 -0.08 38 1 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.17 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.28 -0.04 -0.03 -0.10 -0.02 0.15 -0.10 0.02 41 1 0.01 0.02 0.00 0.09 0.18 0.05 -0.09 -0.08 -0.02 42 1 -0.06 0.00 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.04 0.01 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.03 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.04 0.03 0.01 0.08 0.00 -0.09 0.03 -0.07 46 1 0.09 0.03 0.01 -0.07 0.09 -0.04 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.07 0.13 0.04 -0.25 0.13 0.01 48 1 0.08 0.02 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 93.0367 107.5772 141.7717 Red. masses -- 5.2301 5.7252 6.0131 Frc consts -- 0.0267 0.0390 0.0712 IR Inten -- 0.0940 0.2193 5.1397 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 -0.02 0.01 -0.10 -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 0.05 -0.04 -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 0.06 0.13 0.08 -0.03 -0.06 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.04 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.04 0.09 0.00 9 7 0.02 -0.01 -0.05 0.17 0.07 -0.08 -0.24 0.08 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 -0.05 -0.07 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 -0.02 0.01 -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 0.03 0.01 0.08 -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 -0.04 0.01 18 6 -0.03 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 0.09 0.06 -0.01 -0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 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 0.02 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.01 -0.05 -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 0.14 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.01 0.02 0.08 0.14 -0.03 0.02 0.04 0.05 31 6 0.01 -0.06 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.03 32 1 -0.10 0.40 0.28 -0.02 -0.10 0.06 0.01 0.04 0.05 33 1 0.12 -0.17 -0.17 0.06 0.15 0.02 0.06 0.04 -0.01 34 1 0.00 -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 0.11 0.07 -0.01 -0.08 38 1 0.00 0.00 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 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 -0.06 -0.09 -0.08 -0.11 -0.12 -0.04 -0.07 0.00 42 1 -0.02 0.08 0.01 0.14 0.23 0.00 0.06 0.12 0.08 43 1 -0.02 0.00 0.05 0.12 0.22 -0.01 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.04 -0.05 45 1 0.20 -0.09 -0.03 -0.11 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.07 -0.04 0.09 -0.07 0.25 0.11 -0.10 0.39 47 1 -0.25 0.13 0.04 0.09 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.22 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.0870 159.6261 173.8836 Red. masses -- 8.4745 7.9231 7.3779 Frc consts -- 0.1155 0.1189 0.1314 IR Inten -- 8.2896 1.3293 1.9313 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 -0.18 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.24 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 -0.20 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.13 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 -0.06 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 0.06 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 -0.06 -0.06 0.03 24 6 -0.03 -0.11 -0.06 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 0.00 -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 0.02 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 0.05 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.06 -0.12 -0.05 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.09 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.04 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 0.07 -0.03 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.01 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 -0.15 -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 -0.12 44 1 -0.04 -0.10 0.09 0.04 0.05 -0.05 0.10 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 0.09 0.22 -0.17 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.16 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.2118 202.7207 221.9125 Red. masses -- 5.0708 3.8192 1.3830 Frc consts -- 0.1058 0.0925 0.0401 IR Inten -- 1.7761 6.8322 0.1296 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.05 -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 0.03 -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 -0.01 -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 0.00 -0.07 -0.02 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 0.00 -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 0.02 -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 0.02 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.11 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 0.13 -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 -0.01 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 -0.02 0.01 -0.03 -0.03 0.01 34 1 -0.08 0.03 0.11 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.05 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 0.00 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 0.02 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 0.29 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 -0.24 0.10 -0.09 -0.29 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 225.0085 252.5573 273.2718 Red. masses -- 4.6880 6.1516 7.6456 Frc consts -- 0.1398 0.2312 0.3364 IR Inten -- 2.2737 0.2018 1.2010 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.17 0.00 -0.04 0.03 -0.11 0.12 -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 0.11 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 0.19 -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 0.02 -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 -0.02 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 0.03 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.03 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 0.05 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.08 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 -0.05 -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 0.12 -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 -0.06 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.13 -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 -0.05 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 0.04 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.02 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 -0.05 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 -0.22 -0.12 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.09 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.15 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 284.9234 288.8309 295.2001 Red. masses -- 5.9386 4.5898 6.1380 Frc consts -- 0.2840 0.2256 0.3151 IR Inten -- 0.2928 0.7276 7.1635 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.06 -0.02 -0.06 -0.08 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.01 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 0.00 0.01 0.00 -0.08 -0.10 -0.05 0.03 0.24 0.28 5 7 0.01 -0.07 -0.03 -0.04 0.17 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.02 -0.01 0.12 0.05 0.14 -0.07 -0.01 7 7 -0.05 0.00 0.01 0.12 0.01 -0.04 -0.10 0.02 0.01 8 7 0.06 0.18 0.06 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 9 7 -0.09 -0.12 -0.07 0.00 -0.06 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 -0.16 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 -0.04 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.05 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.12 -0.17 0.12 -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 0.15 0.10 0.05 0.19 0.02 0.01 0.11 -0.03 18 6 0.08 0.13 0.04 0.02 0.06 -0.01 0.00 0.03 -0.03 19 6 0.04 0.21 0.02 0.04 0.05 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 0.00 -0.03 -0.02 0.01 -0.01 -0.03 21 6 -0.11 -0.18 -0.06 -0.02 -0.07 -0.03 0.01 -0.03 -0.03 22 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.06 0.23 0.02 0.05 0.06 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 -0.20 -0.06 -0.01 -0.08 -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 -0.01 0.03 0.05 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 -0.04 0.04 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.08 -0.02 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.03 0.07 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.00 0.02 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.13 0.13 0.12 0.07 0.31 0.06 0.01 0.17 -0.01 37 1 -0.17 -0.29 -0.11 -0.05 -0.13 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.02 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.12 -0.30 -0.07 -0.01 -0.12 -0.01 0.05 -0.06 0.01 41 1 -0.03 -0.05 -0.02 0.04 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 0.00 44 1 0.01 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 0.05 0.06 -0.03 -0.05 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.04 0.11 -0.33 -0.04 -0.20 0.40 -0.14 -0.07 0.32 48 1 0.29 0.23 -0.07 -0.34 -0.34 0.07 -0.31 -0.24 0.06 25 26 27 A A A Frequencies -- 316.2040 341.7465 377.6688 Red. masses -- 7.4059 8.5625 4.1101 Frc consts -- 0.4363 0.5892 0.3454 IR Inten -- 5.6001 5.3832 5.7336 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 0.06 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.14 0.02 0.00 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 0.06 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.02 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.01 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 -0.16 -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 -0.01 -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 -0.02 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 -0.11 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.03 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 0.02 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 -0.04 0.00 0.10 34 1 0.47 0.19 -0.24 -0.12 0.20 -0.10 -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 0.00 0.00 0.03 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.01 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.04 0.00 41 1 -0.01 0.05 -0.03 0.00 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.00 0.06 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 0.09 0.10 -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 -0.10 -0.23 -0.29 47 1 -0.08 -0.02 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.06 -0.03 0.15 -0.09 0.01 -0.10 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.4594 396.5409 404.0882 Red. masses -- 4.6491 2.8462 5.8038 Frc consts -- 0.4155 0.2637 0.5584 IR Inten -- 3.8663 5.5951 7.6913 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 0.11 0.04 0.03 0.04 0.02 0.09 -0.05 0.01 3 9 -0.05 -0.10 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.03 -0.03 0.09 -0.01 -0.01 -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 -0.04 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 0.08 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 0.07 -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 0.09 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 -0.02 -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 -0.01 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 0.09 -0.16 28 6 0.07 0.15 0.04 0.07 0.03 0.06 -0.10 0.14 -0.15 29 6 0.09 0.19 0.06 0.10 0.08 0.08 -0.06 0.16 -0.21 30 6 -0.11 -0.17 -0.05 -0.04 -0.12 -0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.19 -0.06 -0.06 -0.09 -0.04 0.02 -0.02 -0.08 32 1 0.01 0.04 -0.04 -0.02 -0.06 0.06 -0.02 -0.07 0.04 33 1 -0.08 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.03 -0.05 -0.03 0.02 0.10 0.00 -0.23 -0.10 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 0.03 0.02 0.04 -0.02 38 1 0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -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 0.01 -0.05 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.07 -0.31 42 1 0.14 0.31 0.10 0.18 0.15 0.11 -0.12 0.23 -0.20 43 1 -0.15 -0.23 -0.05 -0.05 -0.16 -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 0.30 45 1 -0.31 0.17 -0.11 0.47 -0.27 0.14 0.31 -0.19 0.08 46 1 0.07 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.07 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.01 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 -- 409.2799 438.0869 464.1695 Red. masses -- 2.9873 5.5460 12.8562 Frc consts -- 0.2948 0.6271 1.6320 IR Inten -- 0.1246 1.6867 1.7399 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 0.00 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 0.01 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 0.00 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 0.01 -0.01 -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 0.01 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 0.02 0.00 -0.15 0.07 0.10 0.01 0.02 0.02 18 6 0.00 0.01 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.15 -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 0.18 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 0.16 -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 0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 -0.01 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 -0.04 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 0.10 0.20 0.08 -0.21 -0.08 0.09 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.01 0.00 -0.29 0.09 0.02 0.00 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.24 0.01 0.02 0.00 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 0.08 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 0.08 -0.01 42 1 0.00 -0.01 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.08 -0.04 0.11 -0.04 -0.09 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 -0.01 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 0.01 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 -- 473.3839 480.4224 535.9553 Red. masses -- 5.3879 3.4543 7.1636 Frc consts -- 0.7114 0.4697 1.2124 IR Inten -- 3.3466 2.5751 10.3201 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 0.14 -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 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.00 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 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.21 -0.13 0.17 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 -0.01 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 0.03 0.01 -0.03 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 0.06 18 6 -0.02 0.05 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.28 0.08 0.00 0.06 0.03 0.15 -0.09 0.20 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 -0.20 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 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.16 0.08 -0.04 25 6 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.17 0.10 -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 0.08 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 0.07 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 0.01 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.09 -0.07 0.23 0.26 0.12 35 1 -0.01 -0.01 0.13 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 -0.23 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.21 0.13 -0.21 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.08 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 0.09 -0.02 43 1 0.12 0.17 0.04 -0.28 -0.49 -0.18 -0.03 -0.04 0.15 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 0.06 46 1 0.01 0.05 0.03 -0.03 -0.07 -0.05 0.01 0.02 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.05 0.01 -0.03 -0.04 48 1 0.04 0.10 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 542.0239 568.3925 568.7586 Red. masses -- 4.6470 3.7055 6.1551 Frc consts -- 0.8044 0.7053 1.1731 IR Inten -- 19.5059 4.6155 2.6140 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.00 2 9 0.00 -0.05 0.11 -0.02 0.01 -0.05 0.02 -0.01 0.03 3 9 -0.08 0.05 -0.03 -0.01 -0.04 0.02 0.01 0.02 -0.02 4 8 0.04 -0.03 0.14 -0.02 0.07 0.02 0.01 -0.05 -0.02 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 0.00 0.04 0.04 0.00 -0.02 -0.02 7 7 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 8 7 -0.03 -0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.03 9 7 0.05 -0.05 0.04 -0.05 -0.04 0.01 -0.08 -0.03 0.11 10 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 11 6 -0.02 0.02 0.02 -0.01 0.03 0.04 0.01 -0.02 -0.02 12 6 0.06 -0.08 -0.10 0.04 -0.11 -0.10 -0.03 0.07 0.07 13 6 0.06 -0.02 -0.09 -0.04 -0.05 -0.11 0.01 0.02 0.08 14 6 0.09 0.02 -0.03 -0.09 0.02 -0.01 0.06 -0.04 0.03 15 6 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.02 0.01 -0.02 0.02 17 6 -0.03 0.01 0.05 -0.01 0.03 0.03 0.00 0.02 0.01 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.02 -0.01 19 6 0.05 0.01 0.07 0.12 0.12 -0.06 0.35 0.02 -0.34 20 6 -0.04 0.03 -0.04 -0.01 -0.07 -0.02 0.03 -0.06 -0.10 21 6 -0.01 0.03 -0.05 0.04 0.03 0.00 0.06 0.02 -0.08 22 6 -0.02 0.00 -0.06 -0.03 -0.02 0.04 -0.12 0.01 0.14 23 6 0.01 -0.02 0.01 -0.06 -0.09 0.01 -0.12 -0.06 0.10 24 6 -0.05 0.01 -0.02 -0.03 -0.02 0.03 -0.15 0.03 0.13 25 6 -0.04 0.04 -0.02 0.04 0.04 -0.01 0.05 0.03 -0.07 26 6 -0.08 0.06 -0.11 0.00 -0.12 -0.06 -0.01 0.06 0.04 27 6 -0.02 -0.03 0.10 0.04 -0.05 -0.03 -0.03 0.03 0.02 28 6 0.04 -0.02 0.13 0.09 0.17 0.06 -0.04 -0.08 -0.03 29 6 0.08 -0.07 0.04 -0.08 -0.04 0.03 0.05 0.02 -0.03 30 6 -0.04 0.09 -0.19 -0.02 0.00 0.08 0.02 0.00 -0.05 31 6 -0.07 0.14 -0.14 0.08 0.08 0.08 -0.04 -0.03 -0.04 32 1 0.01 -0.02 -0.02 0.04 -0.02 -0.04 -0.02 0.01 0.02 33 1 -0.03 0.03 0.05 -0.02 0.07 0.07 0.02 -0.04 -0.04 34 1 -0.29 -0.28 -0.05 0.07 0.34 0.18 0.01 -0.13 -0.06 35 1 0.11 0.04 -0.05 -0.09 0.03 0.00 0.05 -0.05 0.03 36 1 -0.03 0.05 0.05 -0.03 0.07 0.02 -0.01 -0.01 0.00 37 1 0.00 0.03 -0.03 0.10 0.19 -0.02 0.07 0.20 -0.20 38 1 -0.07 0.02 -0.07 0.01 0.11 0.05 -0.21 0.20 0.14 39 1 -0.06 0.02 -0.06 0.03 0.09 0.08 -0.07 0.09 0.27 40 1 -0.02 0.03 -0.02 0.13 0.16 0.02 0.26 0.07 -0.02 41 1 -0.14 -0.08 0.25 -0.02 -0.19 -0.12 -0.01 0.10 0.06 42 1 0.27 -0.26 0.00 -0.28 -0.28 -0.07 0.15 0.14 0.02 43 1 0.04 0.05 -0.41 -0.15 -0.18 0.06 0.08 0.08 -0.05 44 1 0.03 -0.11 -0.06 -0.03 -0.11 0.10 0.01 0.07 -0.06 45 1 0.07 -0.16 -0.13 0.16 -0.28 -0.14 -0.10 0.19 0.10 46 1 -0.02 -0.05 -0.06 0.05 0.12 0.09 -0.04 -0.09 -0.10 47 1 -0.02 0.07 0.05 0.05 -0.06 -0.08 -0.04 0.03 0.00 48 1 -0.04 0.00 -0.01 0.09 0.04 0.01 -0.05 0.03 0.00 40 41 42 A A A Frequencies -- 569.8753 582.2182 598.5247 Red. masses -- 4.5308 4.4897 1.3105 Frc consts -- 0.8669 0.8967 0.2766 IR Inten -- 15.0049 4.4820 189.9721 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 0.03 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.00 4 8 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.01 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 -0.01 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 0.00 0.04 0.03 0.03 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.03 0.03 0.06 -0.12 0.02 0.00 -0.01 14 6 0.05 0.04 -0.11 0.01 0.08 -0.14 -0.01 0.02 -0.01 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.02 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.07 -0.04 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 0.01 -0.01 19 6 0.01 0.26 0.14 -0.02 -0.15 -0.11 0.00 0.01 0.00 20 6 -0.06 -0.11 0.02 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 0.00 22 6 0.02 -0.05 -0.04 -0.02 0.00 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.06 0.04 0.15 0.06 0.00 -0.01 0.00 24 6 0.03 -0.06 -0.04 -0.03 0.01 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 0.01 0.00 0.01 28 6 -0.09 -0.14 -0.05 -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 -0.03 -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 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.01 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 -0.01 0.00 0.00 34 1 -0.12 -0.09 -0.07 -0.12 0.09 0.03 0.32 0.76 0.50 35 1 0.04 0.01 -0.16 0.00 0.06 -0.16 -0.01 0.02 0.02 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.01 -0.04 -0.01 37 1 0.17 0.30 0.12 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.18 0.15 0.00 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.04 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.34 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.13 0.03 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.12 0.30 0.13 0.01 0.20 0.14 0.10 0.07 0.04 43 1 0.05 0.13 0.11 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.05 0.05 -0.01 -0.02 0.10 0.02 -0.05 -0.04 45 1 0.01 0.02 0.02 0.12 -0.18 -0.10 0.00 -0.01 -0.02 46 1 -0.04 -0.10 -0.06 -0.01 -0.02 0.03 0.01 0.04 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.07 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.9501 636.3655 646.4608 Red. masses -- 3.6109 5.0576 4.6958 Frc consts -- 0.8336 1.2067 1.1562 IR Inten -- 11.7566 10.9649 10.0904 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.15 -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 0.00 -0.03 0.01 -0.03 0.02 4 8 -0.06 -0.04 -0.01 0.09 -0.06 -0.03 -0.08 -0.03 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.08 -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 -0.16 0.07 -0.02 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 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 0.04 0.06 -0.03 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.02 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.06 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.25 0.11 -0.14 0.07 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 0.00 -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 0.00 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.00 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 0.00 -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 -0.12 -0.01 0.00 0.05 -0.11 -0.04 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.03 -0.07 -0.11 -0.10 -0.07 0.05 30 6 0.03 0.02 0.01 0.11 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 -0.16 0.10 -0.23 -0.23 34 1 0.18 0.39 0.26 0.30 0.26 0.18 -0.16 0.04 0.02 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.22 0.14 0.01 -0.02 36 1 0.19 0.39 0.14 -0.14 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.09 0.00 0.06 -0.06 0.04 0.05 0.04 -0.03 38 1 -0.10 -0.19 -0.07 0.05 -0.08 0.07 0.02 0.11 0.03 39 1 -0.09 -0.18 -0.06 0.01 -0.04 0.04 0.01 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.05 -0.05 41 1 -0.05 -0.05 -0.03 -0.16 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.11 -0.06 -0.03 -0.26 -0.17 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.03 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.09 -0.03 0.10 0.17 45 1 -0.01 0.06 0.07 -0.16 0.23 0.14 0.07 -0.04 0.02 46 1 -0.06 -0.19 -0.24 0.02 0.07 0.10 -0.09 -0.16 -0.03 47 1 -0.07 0.04 -0.10 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 -0.01 -0.17 -0.07 -0.13 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5273 667.0027 693.5378 Red. masses -- 7.1750 4.1569 3.6380 Frc consts -- 1.8388 1.0896 1.0310 IR Inten -- 1.6891 28.9689 34.4316 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 0.01 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 -0.02 0.00 -0.01 5 7 0.03 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.03 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 0.10 -0.11 0.15 0.18 8 7 0.04 -0.03 -0.05 0.02 0.01 -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 -0.07 -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 0.00 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 0.01 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 0.10 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.02 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 -0.09 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.02 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.04 -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 -0.50 -0.55 33 1 -0.08 0.13 0.14 0.33 -0.38 -0.47 0.10 -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 0.01 -0.01 -0.03 -0.01 37 1 0.28 -0.13 -0.04 0.02 -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 0.02 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 0.01 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.04 -0.02 0.02 44 1 0.02 0.02 0.00 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.15 -0.17 -0.06 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.03 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.14 -0.01 0.02 0.03 48 1 0.00 0.05 0.01 0.08 0.13 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.0579 710.7281 721.0188 Red. masses -- 5.6589 5.6298 4.9918 Frc consts -- 1.6340 1.6755 1.5290 IR Inten -- 14.6027 24.6098 12.9508 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 -0.03 -0.03 -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 -0.01 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.05 -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 0.01 0.01 12 6 -0.01 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 -0.01 -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 -0.06 -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 0.07 0.03 -0.06 -0.05 0.02 0.02 0.02 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.04 0.19 0.10 0.23 0.10 0.10 -0.05 -0.07 -0.05 35 1 0.06 -0.03 -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 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.17 0.02 -0.23 -0.36 -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 -0.16 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.16 -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 -0.24 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 -- 736.0317 759.7150 772.8494 Red. masses -- 2.0007 4.8268 5.5210 Frc consts -- 0.6386 1.6414 1.9429 IR Inten -- 12.8173 23.9427 46.6825 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 0.01 0.00 -0.01 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.20 -0.07 -0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.11 -0.03 -0.10 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.03 0.03 0.02 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.08 0.06 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.04 -0.03 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 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 -0.03 -0.01 -0.03 12 6 0.02 0.00 -0.01 0.33 0.19 -0.03 0.19 -0.04 -0.14 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 -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 0.08 -0.04 0.00 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.03 0.05 0.02 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.06 -0.02 19 6 0.02 0.04 0.01 0.01 -0.01 0.01 0.01 0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.03 0.04 0.02 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.02 -0.04 -0.01 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.01 0.02 -0.01 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.15 0.12 0.10 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.26 0.13 0.06 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.07 -0.02 0.13 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.05 -0.01 0.10 31 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.04 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.15 -0.08 -0.02 -0.10 -0.09 34 1 -0.04 -0.04 -0.03 -0.03 -0.04 -0.02 -0.08 0.06 0.03 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 -0.01 -0.05 -0.01 36 1 0.18 0.78 0.29 0.04 -0.01 0.01 -0.06 -0.28 -0.10 37 1 -0.11 -0.25 -0.03 -0.03 0.06 -0.02 -0.07 -0.08 -0.02 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.08 -0.09 -0.04 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.44 0.06 0.27 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.18 0.10 0.15 43 1 0.02 -0.01 0.00 0.04 -0.02 -0.07 -0.07 0.03 0.20 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.17 -0.07 -0.12 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.14 -0.07 -0.16 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.03 -0.08 -0.07 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.03 0.03 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.04 0.01 0.00 55 56 57 A A A Frequencies -- 773.6334 779.7916 788.8096 Red. masses -- 2.3678 4.7410 3.5215 Frc consts -- 0.8350 1.6986 1.2910 IR Inten -- 47.2505 9.6922 9.9812 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 0.00 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.00 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.02 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.02 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 0.00 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 0.04 -0.01 -0.03 0.06 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.00 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 -0.07 -0.13 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.03 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.06 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.07 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.16 -0.03 -0.08 0.03 0.01 -0.04 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 0.04 -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 -0.02 0.02 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.04 0.02 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 0.00 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.09 -0.18 -0.05 35 1 -0.01 -0.01 0.02 -0.01 -0.15 0.08 -0.14 0.24 0.07 36 1 0.17 0.75 0.27 -0.13 -0.40 -0.18 -0.11 -0.17 -0.05 37 1 0.19 0.21 0.06 0.18 -0.30 0.08 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.04 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.03 0.03 -0.11 0.01 0.05 -0.03 -0.02 0.02 40 1 0.19 0.26 0.11 0.09 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.07 0.01 0.04 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.03 0.02 0.02 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.01 0.01 0.03 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.03 -0.01 -0.02 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.03 -0.01 -0.03 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 0.00 0.00 0.00 -0.02 -0.11 -0.16 0.10 0.29 0.37 47 1 0.00 0.00 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 0.00 0.00 0.00 -0.03 0.23 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3675 848.7091 856.1516 Red. masses -- 1.4494 1.5412 2.8455 Frc consts -- 0.5832 0.6541 1.2289 IR Inten -- 48.4968 18.2279 20.7630 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.03 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 0.00 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 0.00 -0.01 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 0.00 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 0.00 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 0.01 -0.02 -0.02 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 -0.03 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 -0.03 0.08 0.13 -0.11 0.21 18 6 0.00 0.00 0.00 0.01 -0.04 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 0.01 0.01 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.05 0.10 0.11 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.02 0.05 -0.04 36 1 0.01 0.00 0.00 0.12 -0.03 0.13 0.29 -0.18 0.29 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.05 -0.18 -0.25 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.46 0.03 40 1 0.00 0.00 0.00 -0.11 -0.23 0.00 0.14 0.38 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 -0.57 -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 0.01 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 -0.01 -0.01 -0.01 0.00 0.00 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 -0.01 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 860.6080 868.3676 883.6237 Red. masses -- 1.4388 1.7672 3.9824 Frc consts -- 0.6279 0.7851 1.8320 IR Inten -- 21.1158 30.1513 26.1778 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.01 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 0.01 -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 -0.01 -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 -0.01 0.01 -0.02 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 0.00 0.01 0.00 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 -0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 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 0.01 0.00 0.00 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.00 0.00 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 -0.01 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 0.67 0.01 -0.01 -0.01 -0.06 0.15 0.10 34 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.03 0.02 -0.03 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.01 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.12 -0.22 -0.07 -0.01 -0.02 -0.01 39 1 -0.01 -0.05 0.00 -0.32 -0.59 -0.10 0.00 0.00 0.00 40 1 -0.01 -0.04 -0.01 -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 -0.03 0.03 42 1 -0.01 -0.01 0.01 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 0.01 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.19 0.16 0.03 46 1 0.01 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 0.00 -0.02 0.13 0.17 48 1 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 891.4972 894.2044 923.5049 Red. masses -- 1.3650 1.4046 5.1983 Frc consts -- 0.6392 0.6617 2.6121 IR Inten -- 28.7940 8.2341 5.2532 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 0.02 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 0.01 -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 0.08 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 0.00 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 0.01 -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 -0.01 -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 0.66 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 0.10 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.03 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 0.01 -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 -- 941.8159 947.3593 973.6398 Red. masses -- 1.4818 2.2857 6.5269 Frc consts -- 0.7744 1.2087 3.6455 IR Inten -- 4.4142 23.3875 20.0626 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 -0.05 0.01 0.04 0.01 0.00 -0.01 4 8 0.03 -0.02 0.00 -0.05 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 0.19 0.36 -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 -0.27 -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 0.02 -0.03 0.03 0.04 0.07 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 0.00 -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 -0.01 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 0.04 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 27 6 0.02 0.01 0.06 0.01 0.08 -0.11 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 -0.08 -0.01 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.03 0.10 0.02 0.06 0.03 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 0.04 -0.02 -0.03 -0.09 0.03 -0.35 -0.27 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.17 -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 0.04 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 -0.01 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 -0.16 0.01 -0.09 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.31 0.53 0.14 0.17 0.30 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.13 -0.05 -0.37 -0.30 -0.06 -0.03 0.05 44 1 -0.09 0.06 0.18 0.23 -0.07 -0.35 0.02 0.05 0.07 45 1 0.16 -0.09 -0.07 -0.32 0.25 0.17 0.01 -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 -0.01 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 -- 978.9358 979.7708 990.7054 Red. masses -- 1.3569 3.3948 1.3259 Frc consts -- 0.7661 1.9201 0.7667 IR Inten -- 0.1784 5.9422 0.3435 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 -0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 7 7 0.00 -0.01 0.00 -0.01 -0.05 0.03 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 0.06 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 -0.01 -0.01 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.02 0.02 0.01 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.04 0.14 0.19 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.04 -0.16 -0.14 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.06 -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 -0.01 -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 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.04 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -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 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 -0.10 0.05 0.00 0.01 0.00 0.00 35 1 0.02 0.04 0.05 0.12 0.31 0.35 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 0.08 -0.09 -0.18 0.00 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.10 0.17 0.08 0.01 0.01 0.00 39 1 -0.01 -0.02 -0.01 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.01 0.00 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.02 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.02 -0.02 0.00 -0.18 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.01 -0.01 -0.18 -0.09 0.00 -0.01 0.00 46 1 0.01 0.00 0.01 0.05 0.01 0.03 0.00 0.00 0.00 47 1 0.01 -0.04 -0.02 0.07 -0.35 -0.18 0.00 0.00 0.00 48 1 0.01 -0.04 -0.02 0.11 -0.27 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.4952 1023.8979 1032.8259 Red. masses -- 2.8108 2.1014 2.9569 Frc consts -- 1.6943 1.2980 1.8584 IR Inten -- 20.1038 10.3788 9.1965 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 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.02 -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 -0.09 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 0.00 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 0.09 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 0.00 -0.05 0.04 33 1 0.01 -0.04 0.04 0.02 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.13 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.19 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.02 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 -0.03 0.08 -0.01 0.01 0.00 43 1 -0.12 -0.06 0.21 0.08 0.00 -0.18 0.01 0.00 0.00 44 1 0.13 -0.02 -0.19 -0.14 -0.17 0.00 0.03 0.04 0.02 45 1 -0.27 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.17 -0.22 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.13 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.07 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.0526 1061.9667 1078.2151 Red. masses -- 3.3734 2.5031 2.4650 Frc consts -- 2.1417 1.6632 1.6884 IR Inten -- 87.0447 48.1063 82.4732 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 0.02 -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 0.03 0.16 0.00 -0.13 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 0.02 0.02 0.05 0.01 0.07 0.02 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 -0.01 16 6 0.05 0.01 -0.07 -0.06 -0.01 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 0.03 -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 -0.03 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 0.01 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 -0.03 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 0.02 0.23 -0.19 0.00 0.04 -0.04 0.00 0.01 -0.01 33 1 0.12 0.30 -0.21 0.05 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 -0.01 -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 -0.26 36 1 0.00 0.01 -0.01 0.19 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.03 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.08 -0.04 0.03 -0.07 0.04 -0.05 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.07 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.05 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.15 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 0.03 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 -0.09 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.21 0.30 -0.02 0.02 -0.04 48 1 0.09 0.31 0.16 -0.08 -0.39 -0.20 -0.04 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6275 1116.5569 1130.4112 Red. masses -- 2.8824 2.0265 1.8495 Frc consts -- 2.0722 1.4886 1.3924 IR Inten -- 53.5468 12.9368 4.1117 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 0.01 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 0.00 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 0.18 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 -0.01 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 0.03 -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 0.00 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 -0.06 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 0.02 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 -0.01 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.09 -0.15 0.01 0.14 -0.22 -0.11 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -0.09 0.09 -0.28 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.13 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 0.00 -0.01 0.03 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 0.45 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.19 0.02 0.26 44 1 -0.04 -0.03 -0.03 0.10 0.12 0.01 0.14 0.14 0.00 45 1 -0.04 -0.02 0.03 -0.12 -0.03 0.02 -0.18 -0.12 -0.04 46 1 -0.05 0.16 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.07 0.10 0.25 -0.09 0.04 -0.18 0.02 0.01 0.10 48 1 0.00 -0.33 -0.15 -0.09 0.28 0.13 0.02 -0.15 -0.08 82 83 84 A A A Frequencies -- 1145.9588 1152.3903 1170.9903 Red. masses -- 1.3930 1.6481 1.9787 Frc consts -- 1.0778 1.2895 1.5986 IR Inten -- 14.6640 83.2930 36.2206 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 0.01 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 -0.04 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 0.03 -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 0.00 0.02 -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 0.04 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 -0.46 33 1 -0.01 -0.01 0.01 -0.06 -0.12 0.08 0.52 0.38 -0.06 34 1 0.03 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.00 0.02 -0.07 -0.06 -0.02 0.06 -0.04 -0.01 0.06 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.13 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.01 -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 0.00 0.42 0.03 0.00 -0.04 42 1 -0.04 0.02 0.00 0.28 -0.14 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.50 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.04 0.06 0.05 -0.01 45 1 0.02 0.02 0.01 0.22 0.22 0.07 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.03 -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 -0.03 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.5727 1204.7878 1207.0100 Red. masses -- 2.6672 1.3721 1.9097 Frc consts -- 2.1865 1.1734 1.6392 IR Inten -- 29.2744 24.9461 136.2322 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 0.01 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 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 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 -0.03 -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 0.00 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 0.00 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.01 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 0.04 -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 0.03 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.17 0.08 -0.01 0.01 -0.01 0.00 0.13 -0.05 -0.01 35 1 -0.26 -0.06 0.39 0.02 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 -0.14 0.49 -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 0.03 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 0.13 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.14 44 1 -0.11 -0.11 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.14 0.10 -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 -0.04 0.29 0.22 0.00 0.00 0.00 0.00 0.03 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 -- 1226.7095 1231.2876 1236.7495 Red. masses -- 2.2624 2.5734 2.0552 Frc consts -- 2.0059 2.2987 1.8521 IR Inten -- 39.2172 18.7304 5.7642 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 0.01 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 0.00 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 0.01 -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 0.02 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 0.07 -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 0.02 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 -0.13 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.21 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.12 -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 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.10 0.24 -0.20 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.05 -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 -0.16 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.05 -0.05 0.03 0.01 0.00 0.01 -0.03 42 1 0.12 -0.05 -0.04 -0.19 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 0.14 -0.07 -0.26 -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 -0.02 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 -- 1243.9186 1266.0734 1295.8506 Red. masses -- 1.7999 1.5752 6.2345 Frc consts -- 1.6409 1.4877 6.1682 IR Inten -- 21.2246 50.2691 20.4651 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 0.08 -0.03 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 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 0.05 0.03 -0.03 0.01 -0.02 -0.04 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 -0.02 0.05 -0.06 0.00 -0.02 0.01 -0.01 -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 -0.08 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 0.00 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 -0.16 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.12 -0.03 -0.11 30 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.17 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.16 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 -0.50 -0.43 0.12 -0.03 -0.04 0.03 -0.03 -0.02 0.02 34 1 0.08 -0.03 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.00 -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 0.01 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 -0.25 -0.01 0.44 0.15 -0.04 -0.13 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.37 0.26 -0.11 43 1 0.01 0.00 -0.02 0.29 0.04 -0.59 -0.28 0.13 0.10 44 1 -0.01 0.06 0.05 0.01 -0.04 -0.04 0.05 0.04 0.00 45 1 -0.10 -0.17 -0.05 0.00 0.11 0.04 -0.05 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.01 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 -- 1313.9309 1314.4358 1328.0102 Red. masses -- 3.4483 3.0241 1.4285 Frc consts -- 3.5075 3.0784 1.4844 IR Inten -- 21.1595 43.6583 15.4171 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 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.01 -0.02 6 7 -0.04 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.02 0.03 -0.04 -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 0.06 -0.01 0.04 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.02 -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 -0.03 0.00 0.01 -0.01 0.00 0.00 18 6 -0.07 -0.07 0.24 0.02 0.02 -0.06 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 0.06 -0.02 -0.03 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.03 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 23 6 -0.03 0.01 0.06 0.01 0.00 -0.02 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 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 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 0.01 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 0.12 0.16 -0.08 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.18 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.12 0.07 0.02 0.06 -0.03 -0.01 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.06 0.10 0.03 0.42 0.71 0.27 36 1 0.12 -0.01 -0.05 -0.04 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.39 0.02 -0.03 0.10 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 -0.04 0.03 -0.07 -0.01 0.01 -0.03 40 1 0.52 -0.24 0.03 -0.14 0.06 -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 -0.02 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.07 0.09 0.04 0.20 0.22 0.08 0.10 0.13 0.08 45 1 0.01 0.02 0.00 -0.04 -0.03 -0.02 -0.01 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 -- 1338.0189 1346.4965 1353.7975 Red. masses -- 2.2040 3.5861 3.9405 Frc consts -- 2.3248 3.8307 4.2551 IR Inten -- 4.4612 0.2403 2.7803 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 0.14 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.04 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 0.12 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 -0.01 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 -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 0.02 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 0.02 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 -0.12 0.07 -0.01 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.06 0.00 -0.11 -0.07 -0.01 0.15 28 6 0.00 0.00 0.00 0.05 -0.06 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.10 0.06 -0.01 0.14 -0.08 0.01 30 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.07 -0.01 0.14 31 6 0.00 0.00 0.00 0.06 -0.08 0.12 -0.07 0.09 -0.15 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.16 0.07 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.24 0.11 0.00 35 1 -0.01 0.01 0.03 0.01 -0.01 -0.08 0.07 0.25 0.38 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 -0.12 0.38 0.03 -0.02 0.09 -0.01 0.01 -0.04 38 1 0.45 -0.22 0.03 0.08 -0.04 0.02 -0.04 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.01 -0.01 0.03 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.02 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 0.12 -0.06 -0.03 -0.06 0.03 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 -0.11 -0.27 -0.34 -0.10 45 1 0.00 0.00 0.00 0.32 0.29 0.12 0.25 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 -0.09 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 -0.04 48 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.2074 1380.9208 1385.7840 Red. masses -- 2.8371 1.6667 1.3597 Frc consts -- 3.0836 1.8726 1.5385 IR Inten -- 3.5924 26.1939 10.6616 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 0.01 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 0.02 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 0.01 -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 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.21 -0.08 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.04 0.78 -0.20 -0.19 0.18 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.02 0.00 0.00 37 1 0.11 -0.11 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.12 -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 0.02 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 0.06 0.04 -0.07 -0.14 -0.13 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.06 -0.24 -0.08 0.22 0.57 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 -0.12 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 -- 1403.3754 1413.7504 1439.9820 Red. masses -- 3.3753 1.2195 2.3649 Frc consts -- 3.9166 1.4361 2.8893 IR Inten -- 31.4693 5.8685 14.1912 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.03 0.03 -0.01 6 7 0.12 0.11 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.14 -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 -0.13 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.22 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 -0.01 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 -0.02 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 0.05 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 -0.19 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 0.00 0.01 0.00 0.00 0.61 -0.29 -0.01 35 1 -0.01 -0.03 -0.04 0.04 0.02 -0.07 0.20 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 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 -0.08 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -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 0.20 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.22 0.31 0.18 -0.04 -0.07 -0.04 -0.03 -0.11 -0.15 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.09 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 -0.10 -0.03 0.00 -0.52 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.1254 1466.3009 1487.8601 Red. masses -- 3.0973 2.1875 2.1603 Frc consts -- 3.8374 2.7710 2.8176 IR Inten -- 27.4281 91.5130 119.7656 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 -0.01 0.03 -0.03 -0.01 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.06 -0.14 0.09 6 7 0.00 0.00 0.00 -0.02 -0.04 0.03 0.03 0.06 -0.03 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 0.04 -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 -0.09 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 -0.02 0.00 0.06 -0.03 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 -0.05 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 -0.11 0.09 0.02 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.15 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.01 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 0.01 -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 -0.01 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 -0.04 0.07 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.02 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.30 0.23 -0.40 -0.22 -0.23 0.16 45 1 0.01 0.00 0.00 0.31 -0.18 0.04 0.07 0.45 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.13 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.04 -0.10 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.18 0.01 0.00 109 110 111 A A A Frequencies -- 1494.6520 1499.7466 1503.9243 Red. masses -- 1.3686 1.0766 1.0820 Frc consts -- 1.8014 1.4267 1.4418 IR Inten -- 5.4894 2.4090 30.3634 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 0.07 -0.05 0.00 0.01 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 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 -0.01 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 -0.12 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.09 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.12 -0.07 -0.01 -0.07 0.03 0.00 0.08 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.08 -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 -0.01 38 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 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 0.00 -0.03 0.01 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.04 0.04 -0.04 -0.02 -0.02 0.01 45 1 -0.68 0.17 -0.04 0.03 -0.05 -0.01 0.00 0.04 0.01 46 1 0.02 0.03 0.01 0.32 0.39 -0.08 0.18 0.13 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.46 -0.09 0.19 0.36 48 1 -0.04 -0.02 0.00 -0.28 -0.38 -0.08 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1513.0558 1524.9645 1545.3180 Red. masses -- 3.2650 3.2527 6.2711 Frc consts -- 4.4040 4.4567 8.8233 IR Inten -- 2.5017 297.5422 51.6076 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 -0.04 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 0.00 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 0.00 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 0.00 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 0.00 -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 0.14 -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 -0.01 0.01 0.00 0.01 -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 -0.07 0.00 0.07 -0.03 0.01 -0.09 0.06 0.00 35 1 0.00 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.34 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.03 0.09 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 0.01 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 0.04 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.09 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.13 -0.20 -0.02 -0.02 0.02 -0.06 -0.05 0.15 47 1 -0.12 0.15 -0.08 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.07 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.0923 1565.0857 1605.3063 Red. masses -- 3.8055 3.7345 6.8830 Frc consts -- 5.4501 5.3896 10.4506 IR Inten -- 83.6480 16.2384 0.3060 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 0.03 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 0.24 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 0.00 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 0.01 -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 0.27 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 0.20 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.06 -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 0.05 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.02 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 -0.16 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 0.12 -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 -- 1644.0635 1658.7064 1671.4129 Red. masses -- 7.2376 5.7154 7.9346 Frc consts -- 11.5261 9.2647 13.0601 IR Inten -- 14.9873 137.1828 3.1240 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 0.01 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 -0.11 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 -0.07 -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 0.04 -0.14 0.33 29 6 0.38 -0.21 -0.02 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 0.06 0.04 -0.19 43 1 -0.06 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 -- 2336.1744 3064.5833 3109.1822 Red. masses -- 12.6839 1.0344 1.0830 Frc consts -- 40.7863 5.7240 6.1682 IR Inten -- 225.3440 27.7172 0.9656 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 0.01 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 -0.16 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 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 0.51 0.33 -0.12 -0.07 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3113.9352 3140.0516 3152.5246 Red. masses -- 1.0608 1.1031 1.1034 Frc consts -- 6.0604 6.4081 6.4612 IR Inten -- 17.6513 33.6835 24.0445 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 0.01 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 0.01 0.00 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.07 0.04 -0.05 -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 0.13 -0.10 0.04 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 0.00 0.00 0.00 45 1 0.08 0.22 -0.66 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.03 -0.01 -0.19 0.15 -0.05 0.63 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.62 -0.41 0.13 0.14 0.10 -0.04 48 1 0.00 0.00 -0.02 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3173.0689 3209.0598 3215.4038 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5709 6.6051 6.6393 IR Inten -- 4.3740 7.7526 3.9000 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 -0.01 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 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.51 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.03 -0.03 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.03 -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 0.08 0.21 -0.65 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 -- 3222.5360 3224.4462 3233.1658 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6654 6.7110 6.7386 IR Inten -- 2.9255 8.8218 2.5501 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 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 -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 0.01 -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 -0.44 0.19 0.20 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.83 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.14 40 1 0.00 0.00 0.00 -0.02 -0.01 0.09 -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 0.59 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.56 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 -- 3234.2405 3253.4669 3263.6966 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7577 6.8045 6.8809 IR Inten -- 0.9443 7.2595 8.5970 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 -0.05 0.10 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 0.71 -0.56 0.41 0.00 0.00 0.00 42 1 -0.08 -0.22 0.74 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.45 -0.35 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 -- 3277.7729 3283.1314 3569.4921 Red. masses -- 1.0997 1.0950 1.0672 Frc consts -- 6.9610 6.9542 8.0115 IR Inten -- 0.2037 7.7539 731.2251 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 -0.05 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.62 -0.37 0.67 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 -0.14 -0.46 0.87 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 -- 7955.06740******************** X 0.07837 0.96592 -0.24669 Y -0.51467 0.25113 0.81979 Z 0.85380 0.06272 0.51681 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): 0.22687 0.07121 0.06481 Zero-point vibrational energy 939266.3 (Joules/Mol) 224.49004 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.53 29.54 34.44 46.95 51.64 (Kelvin) 63.87 87.17 100.32 111.40 133.86 154.78 203.98 218.82 229.67 250.18 270.79 291.67 319.28 323.74 363.37 393.18 409.94 415.56 424.73 454.95 491.70 543.38 560.34 570.53 581.39 588.86 630.31 667.84 681.09 691.22 771.12 779.85 817.79 818.32 819.92 837.68 861.14 900.60 915.59 930.11 948.91 959.67 997.84 1007.23 1022.58 1037.38 1058.98 1093.06 1111.96 1113.08 1121.94 1134.92 1188.96 1221.10 1231.81 1238.22 1249.39 1271.34 1282.66 1286.56 1328.72 1355.06 1363.04 1400.85 1408.47 1409.67 1425.40 1455.31 1473.16 1486.00 1493.52 1527.93 1551.31 1589.31 1606.47 1626.41 1648.78 1658.03 1684.79 1697.14 1733.42 1736.62 1764.96 1771.55 1779.40 1789.72 1821.59 1864.44 1890.45 1891.18 1910.71 1925.11 1937.31 1947.81 1954.16 1986.83 1993.83 2019.14 2034.07 2071.81 2086.40 2109.68 2140.70 2150.47 2157.80 2163.81 2176.95 2194.08 2223.37 2243.18 2251.81 2309.67 2365.44 2386.51 2404.79 3361.23 4409.25 4473.41 4480.25 4517.83 4535.77 4565.33 4617.12 4626.24 4636.50 4639.25 4651.80 4653.34 4681.01 4695.73 4715.98 4723.69 5135.70 Zero-point correction= 0.357748 (Hartree/Particle) Thermal correction to Energy= 0.384343 Thermal correction to Enthalpy= 0.385287 Thermal correction to Gibbs Free Energy= 0.297086 Sum of electronic and zero-point Energies= -1795.086485 Sum of electronic and thermal Energies= -1795.059889 Sum of electronic and thermal Enthalpies= -1795.058945 Sum of electronic and thermal Free Energies= -1795.147146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.179 101.901 185.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.971 Vibrational 239.401 95.939 104.549 Vibration 1 0.593 1.987 7.619 Vibration 2 0.593 1.986 6.582 Vibration 3 0.593 1.985 6.278 Vibration 4 0.594 1.983 5.663 Vibration 5 0.594 1.982 5.474 Vibration 6 0.595 1.980 5.053 Vibration 7 0.597 1.973 4.438 Vibration 8 0.598 1.969 4.161 Vibration 9 0.599 1.964 3.955 Vibration 10 0.602 1.954 3.595 Vibration 11 0.606 1.943 3.312 Vibration 12 0.615 1.911 2.780 Vibration 13 0.619 1.900 2.646 Vibration 14 0.621 1.892 2.554 Vibration 15 0.627 1.875 2.393 Vibration 16 0.633 1.856 2.245 Vibration 17 0.639 1.836 2.108 Vibration 18 0.648 1.808 1.943 Vibration 19 0.650 1.803 1.918 Vibration 20 0.664 1.758 1.713 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.702 1.504 Vibration 23 0.685 1.694 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.330 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.048 Vibration 28 0.757 1.493 1.002 Vibration 29 0.763 1.478 0.975 Vibration 30 0.769 1.461 0.948 Vibration 31 0.774 1.450 0.929 Vibration 32 0.798 1.387 0.833 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.309 0.728 Vibration 35 0.837 1.293 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.507 Vibration 39 0.925 1.099 0.507 Vibration 40 0.926 1.096 0.504 Vibration 41 0.939 1.070 0.481 Vibration 42 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.223969-136 -136.649812 -314.647821 Total V=0 0.798612D+28 27.902336 64.247503 Vib (Bot) 0.232460-152 -152.633652 -351.451972 Vib (Bot) 1 0.170080D+02 1.230654 2.833684 Vib (Bot) 2 0.100898D+02 1.003883 2.311527 Vib (Bot) 3 0.865284D+01 0.937158 2.157887 Vib (Bot) 4 0.634361D+01 0.802337 1.847448 Vib (Bot) 5 0.576632D+01 0.760899 1.752034 Vib (Bot) 6 0.465903D+01 0.668295 1.538807 Vib (Bot) 7 0.340829D+01 0.532537 1.226211 Vib (Bot) 8 0.295792D+01 0.470986 1.084485 Vib (Bot) 9 0.266082D+01 0.425015 0.978632 Vib (Bot) 10 0.220875D+01 0.344146 0.792426 Vib (Bot) 11 0.190483D+01 0.279856 0.644392 Vib (Bot) 12 0.143356D+01 0.156415 0.360160 Vib (Bot) 13 0.133243D+01 0.124646 0.287008 Vib (Bot) 14 0.126664D+01 0.102653 0.236368 Vib (Bot) 15 0.115749D+01 0.063516 0.146251 Vib (Bot) 16 0.106407D+01 0.026969 0.062098 Vib (Bot) 17 0.982567D+00 -0.007638 -0.017587 Vib (Bot) 18 0.890642D+00 -0.050297 -0.115812 Vib (Bot) 19 0.877231D+00 -0.056886 -0.130985 Vib (Bot) 20 0.771842D+00 -0.112472 -0.258976 Vib (Bot) 21 0.706028D+00 -0.151178 -0.348100 Vib (Bot) 22 0.673020D+00 -0.171972 -0.395981 Vib (Bot) 23 0.662516D+00 -0.178804 -0.411711 Vib (Bot) 24 0.645960D+00 -0.189795 -0.437018 Vib (Bot) 25 0.595840D+00 -0.224870 -0.517782 Vib (Bot) 26 0.542741D+00 -0.265408 -0.611124 Vib (Bot) 27 0.479520D+00 -0.319193 -0.734970 Vib (Bot) 28 0.461154D+00 -0.336154 -0.774024 Vib (Bot) 29 0.450613D+00 -0.346196 -0.797146 Vib (Bot) 30 0.439759D+00 -0.356785 -0.821528 Vib (Bot) 31 0.432510D+00 -0.364004 -0.838151 Vib (Bot) 32 0.395205D+00 -0.403178 -0.928351 Vib (Bot) 33 0.365169D+00 -0.437506 -1.007395 Vib (Bot) 34 0.355299D+00 -0.449406 -1.034797 Vib (Bot) 35 0.347998D+00 -0.458423 -1.055559 Vib (Bot) 36 0.296742D+00 -0.527621 -1.214893 Vib (Bot) 37 0.291743D+00 -0.535000 -1.231883 Vib (Bot) 38 0.271203D+00 -0.566706 -1.304888 Vib (Bot) 39 0.270931D+00 -0.567142 -1.305893 Vib (Bot) 40 0.270102D+00 -0.568472 -1.308956 Vib (Bot) 41 0.261145D+00 -0.583118 -1.342679 Vib (Bot) 42 0.249858D+00 -0.602306 -1.386862 Vib (V=0) 0.828888D+12 11.918496 27.443351 Vib (V=0) 1 0.175154D+02 1.243419 2.863078 Vib (V=0) 2 0.106022D+02 1.025396 2.361061 Vib (V=0) 3 0.916727D+01 0.962240 2.215639 Vib (V=0) 4 0.686329D+01 0.836532 1.926186 Vib (V=0) 5 0.628796D+01 0.798510 1.838636 Vib (V=0) 6 0.518578D+01 0.714814 1.645920 Vib (V=0) 7 0.394477D+01 0.596022 1.372391 Vib (V=0) 8 0.349988D+01 0.544053 1.252728 Vib (V=0) 9 0.320739D+01 0.506151 1.165456 Vib (V=0) 10 0.276463D+01 0.441638 1.016908 Vib (V=0) 11 0.246936D+01 0.392584 0.903958 Vib (V=0) 12 0.201825D+01 0.304975 0.702232 Vib (V=0) 13 0.192316D+01 0.284015 0.653969 Vib (V=0) 14 0.186176D+01 0.269923 0.621520 Vib (V=0) 15 0.176086D+01 0.245726 0.565804 Vib (V=0) 16 0.167569D+01 0.224193 0.516223 Vib (V=0) 17 0.160247D+01 0.204790 0.471546 Vib (V=0) 18 0.152139D+01 0.182241 0.419626 Vib (V=0) 19 0.150972D+01 0.178896 0.411924 Vib (V=0) 20 0.141964D+01 0.152179 0.350404 Vib (V=0) 21 0.136515D+01 0.135179 0.311261 Vib (V=0) 22 0.133842D+01 0.126594 0.291493 Vib (V=0) 23 0.133002D+01 0.123857 0.285191 Vib (V=0) 24 0.131686D+01 0.119540 0.275252 Vib (V=0) 25 0.127783D+01 0.106474 0.245167 Vib (V=0) 26 0.123795D+01 0.092702 0.213455 Vib (V=0) 27 0.119278D+01 0.076559 0.176284 Vib (V=0) 28 0.118019D+01 0.071953 0.165678 Vib (V=0) 29 0.117309D+01 0.069332 0.159643 Vib (V=0) 30 0.116587D+01 0.066652 0.153471 Vib (V=0) 31 0.116111D+01 0.064873 0.149375 Vib (V=0) 32 0.113733D+01 0.055886 0.128682 Vib (V=0) 33 0.111915D+01 0.048889 0.112571 Vib (V=0) 34 0.111338D+01 0.046644 0.107402 Vib (V=0) 35 0.110918D+01 0.045003 0.103623 Vib (V=0) 36 0.108143D+01 0.033997 0.078280 Vib (V=0) 37 0.107889D+01 0.032977 0.075933 Vib (V=0) 38 0.106882D+01 0.028903 0.066551 Vib (V=0) 39 0.106869D+01 0.028850 0.066430 Vib (V=0) 40 0.106829D+01 0.028690 0.066060 Vib (V=0) 41 0.106409D+01 0.026978 0.062119 Vib (V=0) 42 0.105895D+01 0.024877 0.057281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268223D+08 7.428495 17.104743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 0.000002234 0.000001714 2 9 0.000000569 0.000002122 0.000001428 3 9 -0.000001899 -0.000000763 -0.000001022 4 8 -0.000000546 -0.000000442 -0.000000397 5 7 0.000001858 -0.000000136 -0.000000309 6 7 0.000002302 -0.000001527 -0.000000320 7 7 0.000002437 -0.000001562 -0.000000710 8 7 -0.000000194 0.000000457 0.000000103 9 7 -0.000000237 -0.000003510 -0.000002504 10 6 0.000002690 -0.000002277 -0.000000572 11 6 0.000002177 -0.000000677 0.000000014 12 6 0.000001156 0.000000268 0.000000492 13 6 -0.000000102 0.000000555 0.000000153 14 6 -0.000000622 0.000001483 0.000000678 15 6 -0.000002057 0.000001619 0.000000596 16 6 -0.000000331 0.000001297 0.000000850 17 6 0.000000193 0.000001543 0.000001026 18 6 -0.000000327 0.000000675 0.000000275 19 6 0.000000258 -0.000003108 -0.000001627 20 6 0.000000016 -0.000000344 -0.000000229 21 6 0.000000603 -0.000000426 0.000000205 22 6 0.000000621 -0.000001220 -0.000000677 23 6 -0.000000250 -0.000001924 -0.000001447 24 6 -0.000000630 -0.000002037 -0.000001422 25 6 -0.000000380 -0.000001276 -0.000001011 26 6 -0.000000819 0.000000846 0.000000178 27 6 -0.000001302 -0.000000119 -0.000000026 28 6 -0.000001521 0.000000061 -0.000000322 29 6 -0.000001434 0.000000994 0.000000300 30 6 -0.000000600 0.000001489 0.000001267 31 6 0.000000033 0.000001361 0.000000774 32 1 0.000002890 -0.000002868 -0.000001285 33 1 0.000002356 -0.000000098 0.000000588 34 1 -0.000000482 -0.000000442 -0.000000353 35 1 -0.000000298 0.000002109 0.000001343 36 1 0.000000683 0.000001788 0.000001223 37 1 0.000001097 0.000000271 0.000000370 38 1 0.000001067 -0.000001217 -0.000000610 39 1 -0.000001143 -0.000002663 -0.000001970 40 1 -0.000001126 -0.000001152 -0.000001015 41 1 -0.000001334 -0.000000797 -0.000000785 42 1 -0.000001428 0.000000917 0.000000266 43 1 -0.000000230 0.000002215 0.000001388 44 1 0.000001690 0.000001039 0.000001055 45 1 0.000001556 0.000000318 0.000000562 46 1 -0.000002449 0.000000910 0.000000091 47 1 -0.000002425 0.000002246 0.000000971 48 1 -0.000002343 0.000001767 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001312 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 0.000000381 RMS 0.000000071 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00074 0.00205 0.00227 0.00335 0.00436 Eigenvalues --- 0.00739 0.00853 0.00994 0.01439 0.01554 Eigenvalues --- 0.01573 0.01639 0.01715 0.01748 0.01835 Eigenvalues --- 0.01880 0.02004 0.02180 0.02218 0.02304 Eigenvalues --- 0.02356 0.02376 0.02404 0.02521 0.02535 Eigenvalues --- 0.02693 0.02725 0.02860 0.02877 0.03235 Eigenvalues --- 0.03649 0.03690 0.03791 0.04323 0.04393 Eigenvalues --- 0.04629 0.04641 0.04785 0.04884 0.05155 Eigenvalues --- 0.05361 0.05801 0.06319 0.06605 0.07265 Eigenvalues --- 0.07679 0.07938 0.08043 0.08403 0.09558 Eigenvalues --- 0.10328 0.10665 0.11223 0.11414 0.11558 Eigenvalues --- 0.11696 0.11883 0.12036 0.12061 0.12251 Eigenvalues --- 0.12868 0.13814 0.14804 0.15502 0.15733 Eigenvalues --- 0.16305 0.17366 0.17461 0.17729 0.17977 Eigenvalues --- 0.18344 0.18817 0.19157 0.19166 0.19415 Eigenvalues --- 0.19560 0.19828 0.19925 0.20956 0.21545 Eigenvalues --- 0.22064 0.22485 0.22722 0.23453 0.23663 Eigenvalues --- 0.25186 0.26229 0.26307 0.27205 0.27751 Eigenvalues --- 0.29092 0.29432 0.30047 0.30575 0.33481 Eigenvalues --- 0.33742 0.34017 0.34245 0.34431 0.34469 Eigenvalues --- 0.34827 0.35052 0.35145 0.35519 0.36021 Eigenvalues --- 0.36389 0.36612 0.36616 0.36818 0.36832 Eigenvalues --- 0.37194 0.37249 0.37570 0.37673 0.37880 Eigenvalues --- 0.38073 0.38299 0.40051 0.40959 0.41722 Eigenvalues --- 0.42354 0.42865 0.43273 0.44906 0.45842 Eigenvalues --- 0.46410 0.46625 0.47110 0.47160 0.47809 Eigenvalues --- 0.48233 0.49411 0.51398 0.51802 0.52540 Eigenvalues --- 0.56697 0.60087 1.23510 Angle between quadratic step and forces= 80.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000762 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 3.31181 0.00000 0.00000 0.00000 0.00000 3.31181 R2 3.26273 0.00000 0.00000 0.00000 0.00000 3.26273 R3 2.57729 0.00000 0.00000 0.00000 0.00000 2.57729 R4 2.55718 0.00000 0.00000 0.00000 0.00000 2.55718 R5 2.67232 0.00000 0.00000 0.00000 0.00000 2.67232 R6 1.84928 0.00000 0.00000 0.00000 0.00000 1.84928 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55246 0.00000 0.00000 0.00000 0.00000 2.55246 R9 2.74896 0.00000 0.00000 0.00000 0.00000 2.74896 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50566 0.00000 0.00000 0.00000 0.00000 2.50566 R13 2.46833 0.00000 0.00000 0.00000 0.00000 2.46833 R14 2.61994 0.00000 0.00000 0.00000 0.00000 2.61994 R15 2.20025 0.00000 0.00000 0.00000 0.00000 2.20025 R16 2.04396 0.00000 0.00000 0.00000 0.00000 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