Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_opt_tetrahydrofuran.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-16654.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= 16656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=20,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,14=-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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00971 SCF Done: E(RB3LYP) = -1795.44105121 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93250 -24.72376 -24.71210 -19.15422 -14.42599 Alpha occ. eigenvalues -- -14.36086 -14.35872 -14.34388 -14.32936 -10.28468 Alpha occ. eigenvalues -- -10.28052 -10.27779 -10.27484 -10.25608 -10.24694 Alpha occ. eigenvalues -- -10.24099 -10.24063 -10.24000 -10.23547 -10.23518 Alpha occ. eigenvalues -- -10.22773 -10.22389 -10.22162 -10.21910 -10.21838 Alpha occ. eigenvalues -- -10.21289 -10.21237 -10.21045 -10.20927 -10.20647 Alpha occ. eigenvalues -- -10.18769 -7.99366 -5.95748 -5.95385 -5.95101 Alpha occ. eigenvalues -- -1.23053 -1.22448 -1.07988 -1.03939 -0.98534 Alpha occ. eigenvalues -- -0.91520 -0.90791 -0.88170 -0.88014 -0.84659 Alpha occ. eigenvalues -- -0.82763 -0.81623 -0.80273 -0.77984 -0.76925 Alpha occ. eigenvalues -- -0.75949 -0.74310 -0.73484 -0.67786 -0.66414 Alpha occ. eigenvalues -- -0.64886 -0.63570 -0.63089 -0.62644 -0.60853 Alpha occ. eigenvalues -- -0.59746 -0.59515 -0.56474 -0.56274 -0.54594 Alpha occ. eigenvalues -- -0.53996 -0.53728 -0.52447 -0.51735 -0.50100 Alpha occ. eigenvalues -- -0.49289 -0.48272 -0.47909 -0.47330 -0.46560 Alpha occ. eigenvalues -- -0.46405 -0.46228 -0.45275 -0.44569 -0.44304 Alpha occ. eigenvalues -- -0.43975 -0.43596 -0.43271 -0.42894 -0.42598 Alpha occ. eigenvalues -- -0.41932 -0.41139 -0.40502 -0.40344 -0.38704 Alpha occ. eigenvalues -- -0.38569 -0.38177 -0.38047 -0.37411 -0.37019 Alpha occ. eigenvalues -- -0.36590 -0.35916 -0.35462 -0.35131 -0.34424 Alpha occ. eigenvalues -- -0.33796 -0.33383 -0.30481 -0.30305 -0.29226 Alpha occ. eigenvalues -- -0.28883 -0.28720 -0.28328 -0.27437 -0.26913 Alpha occ. eigenvalues -- -0.26271 -0.24663 -0.23619 Alpha virt. eigenvalues -- -0.06891 -0.03914 -0.02597 -0.01997 -0.00680 Alpha virt. eigenvalues -- 0.00251 0.00487 0.02774 0.02827 0.04956 Alpha virt. eigenvalues -- 0.07307 0.07971 0.09158 0.09700 0.09969 Alpha virt. eigenvalues -- 0.11244 0.11725 0.12492 0.12738 0.13303 Alpha virt. eigenvalues -- 0.14255 0.14319 0.14624 0.15016 0.15962 Alpha virt. eigenvalues -- 0.16105 0.16430 0.16979 0.17051 0.17204 Alpha virt. eigenvalues -- 0.17647 0.18597 0.18971 0.19774 0.20423 Alpha virt. eigenvalues -- 0.21684 0.22005 0.22154 0.22636 0.23838 Alpha virt. eigenvalues -- 0.24230 0.24965 0.25731 0.26003 0.26918 Alpha virt. eigenvalues -- 0.28016 0.29323 0.29449 0.30382 0.30937 Alpha virt. eigenvalues -- 0.31925 0.32350 0.33132 0.33989 0.35492 Alpha virt. eigenvalues -- 0.36039 0.37650 0.38043 0.38951 0.39468 Alpha virt. eigenvalues -- 0.41932 0.42517 0.43469 0.45768 0.46884 Alpha virt. eigenvalues -- 0.47726 0.48317 0.48946 0.49617 0.50221 Alpha virt. eigenvalues -- 0.50679 0.51616 0.52026 0.52234 0.52755 Alpha virt. eigenvalues -- 0.53508 0.53610 0.54023 0.54784 0.55035 Alpha virt. eigenvalues -- 0.55522 0.56022 0.56310 0.57086 0.57300 Alpha virt. eigenvalues -- 0.57496 0.57693 0.57954 0.58592 0.58914 Alpha virt. eigenvalues -- 0.58997 0.59526 0.59706 0.60759 0.61216 Alpha virt. eigenvalues -- 0.62138 0.62391 0.63395 0.64160 0.64400 Alpha virt. eigenvalues -- 0.64683 0.65047 0.65138 0.66219 0.66903 Alpha virt. eigenvalues -- 0.68679 0.69040 0.69541 0.70275 0.71188 Alpha virt. eigenvalues -- 0.71473 0.72561 0.73036 0.74177 0.75401 Alpha virt. eigenvalues -- 0.76015 0.76227 0.77083 0.77136 0.77464 Alpha virt. eigenvalues -- 0.78189 0.78416 0.78643 0.79197 0.80341 Alpha virt. eigenvalues -- 0.80596 0.80941 0.81145 0.81584 0.82664 Alpha virt. eigenvalues -- 0.82820 0.82995 0.83704 0.84361 0.85039 Alpha virt. eigenvalues -- 0.85403 0.86006 0.86515 0.86814 0.87276 Alpha virt. eigenvalues -- 0.87637 0.88069 0.88815 0.89379 0.90459 Alpha virt. eigenvalues -- 0.91121 0.91266 0.92517 0.92786 0.93258 Alpha virt. eigenvalues -- 0.94280 0.95107 0.95459 0.96707 0.97126 Alpha virt. eigenvalues -- 0.98591 0.99015 1.00240 1.00834 1.01162 Alpha virt. eigenvalues -- 1.01745 1.03621 1.05606 1.07211 1.08387 Alpha virt. eigenvalues -- 1.09475 1.09931 1.10178 1.10772 1.11992 Alpha virt. eigenvalues -- 1.12847 1.13626 1.15365 1.15996 1.16581 Alpha virt. eigenvalues -- 1.18277 1.18968 1.19582 1.19877 1.21337 Alpha virt. eigenvalues -- 1.21971 1.22500 1.23754 1.26108 1.26725 Alpha virt. eigenvalues -- 1.26949 1.27654 1.28182 1.29656 1.30919 Alpha virt. eigenvalues -- 1.32512 1.33030 1.33547 1.34750 1.34986 Alpha virt. eigenvalues -- 1.35750 1.36133 1.36761 1.37343 1.37729 Alpha virt. eigenvalues -- 1.37900 1.38630 1.39611 1.39825 1.41585 Alpha virt. eigenvalues -- 1.42311 1.42645 1.43286 1.44948 1.45922 Alpha virt. eigenvalues -- 1.46257 1.47575 1.48621 1.49086 1.49615 Alpha virt. eigenvalues -- 1.50243 1.51264 1.52234 1.52566 1.53523 Alpha virt. eigenvalues -- 1.54597 1.56381 1.58342 1.59645 1.61553 Alpha virt. eigenvalues -- 1.62918 1.65362 1.66091 1.67164 1.68576 Alpha virt. eigenvalues -- 1.69060 1.72243 1.73881 1.74183 1.75092 Alpha virt. eigenvalues -- 1.75998 1.76624 1.76946 1.77920 1.78678 Alpha virt. eigenvalues -- 1.79422 1.79563 1.81070 1.81293 1.82004 Alpha virt. eigenvalues -- 1.82374 1.83277 1.83628 1.84998 1.85554 Alpha virt. eigenvalues -- 1.86065 1.87298 1.87708 1.88707 1.89809 Alpha virt. eigenvalues -- 1.90825 1.90954 1.92008 1.92427 1.92715 Alpha virt. eigenvalues -- 1.93040 1.93238 1.93611 1.94202 1.95450 Alpha virt. eigenvalues -- 1.95604 1.96015 1.96385 1.97175 1.97487 Alpha virt. eigenvalues -- 1.99374 2.00078 2.01542 2.01858 2.03879 Alpha virt. eigenvalues -- 2.04346 2.05441 2.05740 2.06058 2.06871 Alpha virt. eigenvalues -- 2.08339 2.08826 2.09494 2.10273 2.10454 Alpha virt. eigenvalues -- 2.10850 2.12501 2.13201 2.14097 2.15027 Alpha virt. eigenvalues -- 2.15581 2.16993 2.19913 2.20998 2.21838 Alpha virt. eigenvalues -- 2.22159 2.23289 2.23548 2.25359 2.25775 Alpha virt. eigenvalues -- 2.26443 2.27205 2.27948 2.28673 2.29177 Alpha virt. eigenvalues -- 2.29712 2.31204 2.31424 2.31794 2.32469 Alpha virt. eigenvalues -- 2.33684 2.34081 2.35138 2.35446 2.36169 Alpha virt. eigenvalues -- 2.38297 2.38623 2.39312 2.39575 2.40070 Alpha virt. eigenvalues -- 2.40350 2.41910 2.43166 2.44021 2.45125 Alpha virt. eigenvalues -- 2.46392 2.47850 2.48184 2.48791 2.49261 Alpha virt. eigenvalues -- 2.49666 2.50491 2.50753 2.52386 2.53095 Alpha virt. eigenvalues -- 2.54692 2.56123 2.56675 2.56889 2.58068 Alpha virt. eigenvalues -- 2.58278 2.59028 2.60543 2.61376 2.62076 Alpha virt. eigenvalues -- 2.62511 2.63739 2.64105 2.64521 2.65060 Alpha virt. eigenvalues -- 2.65259 2.67784 2.67988 2.69017 2.69362 Alpha virt. eigenvalues -- 2.70583 2.72120 2.73445 2.74467 2.74643 Alpha virt. eigenvalues -- 2.76188 2.77356 2.78676 2.80118 2.81204 Alpha virt. eigenvalues -- 2.81846 2.82827 2.83496 2.85426 2.87138 Alpha virt. eigenvalues -- 2.88209 2.89756 2.90400 2.91946 2.93083 Alpha virt. eigenvalues -- 2.94946 2.95999 3.00671 3.02393 3.04544 Alpha virt. eigenvalues -- 3.04601 3.05471 3.06727 3.07565 3.11194 Alpha virt. eigenvalues -- 3.12616 3.16411 3.16762 3.18435 3.20086 Alpha virt. eigenvalues -- 3.21710 3.24227 3.25182 3.28203 3.32058 Alpha virt. eigenvalues -- 3.34863 3.35155 3.37379 3.38501 3.44545 Alpha virt. eigenvalues -- 3.45685 3.46557 3.47200 3.48203 3.50026 Alpha virt. eigenvalues -- 3.51037 3.55349 3.56876 3.75644 3.77562 Alpha virt. eigenvalues -- 3.81932 3.93848 4.01538 4.03596 4.03918 Alpha virt. eigenvalues -- 4.07758 4.09352 4.11022 4.12951 4.13782 Alpha virt. eigenvalues -- 4.16802 4.20061 4.22221 4.24703 4.29232 Alpha virt. eigenvalues -- 4.31701 4.35890 4.38183 4.41106 4.42294 Alpha virt. eigenvalues -- 4.43033 4.45461 4.50831 4.61613 4.62451 Alpha virt. eigenvalues -- 4.65895 4.73481 4.83611 4.89050 5.26267 Alpha virt. eigenvalues -- 5.69505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.345222 -0.000065 0.000000 -0.000383 -0.000006 -0.000003 2 F -0.000065 9.102382 0.000000 0.000017 -0.000011 -0.000001 3 F 0.000000 0.000000 9.088793 0.000000 0.000000 0.000000 4 O -0.000383 0.000017 0.000000 8.231579 -0.002245 0.002854 5 N -0.000006 -0.000011 0.000000 -0.002245 6.674122 0.286373 6 N -0.000003 -0.000001 0.000000 0.002854 0.286373 6.794878 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075117 -0.064896 8 N -0.081024 0.000000 0.000000 -0.014042 -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 0.000304 -0.110669 0.465007 11 C 0.000000 -0.000013 0.000000 0.000625 0.384240 -0.101754 12 C 0.001230 -0.006771 0.000000 -0.056256 0.252345 -0.050915 13 C 0.001291 0.001573 -0.000029 0.226356 -0.048352 -0.002271 14 C -0.055007 -0.007227 0.000000 -0.044916 0.003526 0.000009 15 C 0.000497 -0.000123 0.000000 -0.005893 -0.000079 0.000000 16 C 0.297646 0.000255 0.000000 -0.009640 0.000100 -0.000045 17 C 0.305859 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075261 0.000000 0.000000 0.000430 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004038 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000193 -0.059689 0.003453 -0.045682 -0.003391 -0.000052 27 C 0.000003 0.002798 -0.038781 -0.008116 0.000926 0.000021 28 C 0.000000 -0.000045 0.290245 0.000738 -0.000010 0.000001 29 C 0.000000 0.002826 -0.043776 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042465 0.003254 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278366 0.000108 0.002940 -0.000952 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005653 -0.049451 33 H 0.000000 -0.000065 0.000000 0.000023 -0.043628 0.003725 34 H 0.001032 0.000001 0.000000 0.278518 -0.000773 0.003283 35 H -0.002036 0.016467 0.000000 0.003525 0.000008 -0.000002 36 H -0.030104 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000106 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000857 0.016778 -0.000026 0.000004 42 H 0.000000 -0.000019 -0.001090 0.000000 0.000000 0.000000 43 H 0.000000 0.000024 -0.000018 0.000000 0.000000 0.000000 44 H 0.000111 0.015257 0.000000 0.003289 -0.031627 0.003050 45 H -0.000644 0.000122 0.000000 -0.002191 -0.033452 0.005134 46 H 0.000128 -0.000005 0.000000 0.011812 -0.000001 0.000000 47 H 0.003040 -0.000002 0.000000 0.000164 0.000001 0.000000 48 H -0.000255 0.000044 0.000000 0.000036 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081024 0.000000 0.000000 0.000000 0.001230 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006771 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014042 0.000000 0.000304 0.000625 -0.056256 5 N -0.075117 -0.000020 0.000000 -0.110669 0.384240 0.252345 6 N -0.064896 -0.000041 0.000000 0.465007 -0.101754 -0.050915 7 N 6.747632 0.000000 0.000000 0.451595 0.506879 0.005814 8 N 0.000000 6.961946 0.000000 0.000000 -0.000003 -0.005120 9 N 0.000000 0.000000 6.727839 0.000000 0.000000 0.000000 10 C 0.451595 0.000000 0.000000 4.688618 -0.115854 0.008148 11 C 0.506879 -0.000003 0.000000 -0.115854 4.686697 -0.036897 12 C 0.005814 -0.005120 0.000000 0.008148 -0.036897 5.035928 13 C -0.000003 -0.003284 0.000000 0.000278 -0.003506 0.329867 14 C 0.000000 -0.056969 0.000000 0.000004 0.000102 -0.062320 15 C 0.000000 -0.005231 0.000000 0.000000 0.000000 0.004651 16 C 0.000000 0.405522 0.000000 0.000001 -0.000009 -0.007863 17 C 0.000000 -0.099114 0.000000 0.000000 0.000000 -0.000062 18 C 0.000000 0.399838 0.000000 0.000000 0.000000 0.000010 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.562061 -0.022934 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022934 0.555379 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.572321 -0.028495 -0.026841 47 H 0.000000 0.000000 -0.000003 -0.028495 0.585385 -0.027818 48 H -0.000001 -0.000006 -0.000005 -0.026841 -0.027818 0.577750 Mulliken charges: 1 1 S 0.284556 2 F -0.303615 3 F -0.301302 4 O -0.590552 5 N -0.256939 6 N -0.294887 7 N -0.496987 8 N -0.515532 9 N -0.524249 10 C 0.209129 11 C 0.280003 12 C -0.075091 13 C 0.270554 14 C -0.118498 15 C -0.310811 16 C 0.087041 17 C -0.342538 18 C 0.266376 19 C 0.254244 20 C 0.101953 21 C -0.132137 22 C -0.091150 23 C 0.095425 24 C -0.087363 25 C -0.121631 26 C -0.002326 27 C -0.162276 28 C 0.355066 29 C -0.144602 30 C -0.136855 31 C 0.310510 32 H 0.126777 33 H 0.152020 34 H 0.336326 35 H 0.131039 36 H 0.168114 37 H 0.118911 38 H 0.131462 39 H 0.131261 40 H 0.127668 41 H 0.138018 42 H 0.129077 43 H 0.131325 44 H 0.148932 45 H 0.150793 46 H 0.128754 47 H 0.120063 48 H 0.123944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.284556 2 F -0.303615 3 F -0.301302 4 O -0.254226 5 N -0.256939 6 N -0.294887 7 N -0.496987 8 N -0.515532 9 N -0.524249 10 C 0.335906 11 C 0.432023 12 C 0.224634 13 C 0.270554 14 C 0.012541 15 C 0.061950 16 C 0.087041 17 C -0.174424 18 C 0.266376 19 C 0.254244 20 C 0.101953 21 C -0.013227 22 C 0.040312 23 C 0.095425 24 C 0.043898 25 C 0.006037 26 C -0.002326 27 C -0.024258 28 C 0.355066 29 C -0.015525 30 C -0.005530 31 C 0.310510 Electronic spatial extent (au): = 100097.6000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5031 Y= 0.8900 Z= -3.2244 Tot= 11.0228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.7190 YY= -189.3655 ZZ= -232.0324 XY= -85.0927 XZ= -80.7227 YZ= -7.3837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3200 YY= 17.6735 ZZ= -24.9935 XY= -85.0927 XZ= -80.7227 YZ= -7.3837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.9598 YYY= -4979.5057 ZZZ= -3882.6876 XYY= -889.0032 XXY= -1667.6190 XXZ= -1202.1653 XZZ= -918.5922 YZZ= -1559.5854 YYZ= -1190.0191 XYZ= -495.2711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4106.9288 YYYY= -91615.0639 ZZZZ= -58764.3895 XXXY= -2113.4036 XXXZ= -2735.7638 YYYX= -10542.8531 YYYZ= -26780.4763 ZZZX= -11650.3280 ZZZY= -23881.4236 XXYY= -16043.8012 XXZZ= -10794.6676 YYZZ= -21631.4996 XXYZ= -8394.9095 YYXZ= -4436.0881 ZZXY= -4883.1532 N-N= 3.103109969453D+03 E-N=-1.040704843481D+04 KE= 1.781553436771D+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 0.001078095 -0.000577115 0.000590199 2 9 0.001163202 -0.000466499 -0.000213085 3 9 0.002574637 -0.000803207 -0.001388858 4 8 0.002013562 -0.000848784 0.003714058 5 7 0.001545492 0.001688077 -0.001482704 6 7 0.000319921 0.001245168 -0.001319289 7 7 0.002282325 -0.000085584 0.001202303 8 7 0.001899424 0.000111720 -0.000610887 9 7 0.000978885 -0.000522489 0.000830502 10 6 0.003117313 0.000212312 0.001929028 11 6 -0.005037868 -0.001960265 -0.000995174 12 6 -0.002798311 -0.000565636 0.000052263 13 6 -0.001628393 0.000374324 -0.000564511 14 6 -0.000268333 0.000236950 -0.000065229 15 6 0.000037634 -0.000179960 -0.000548144 16 6 -0.001547266 0.000596884 0.000084111 17 6 -0.000447826 -0.000140382 0.000472755 18 6 -0.000476505 0.000346885 -0.000174880 19 6 -0.001512862 0.000862851 -0.001406100 20 6 -0.000201809 -0.000069430 -0.000156616 21 6 -0.000962996 0.000495410 0.001002728 22 6 -0.000392022 -0.000044132 0.001532612 23 6 -0.000357078 0.000194232 -0.000256699 24 6 0.001600604 -0.000488645 -0.000888290 25 6 0.000651804 -0.000101038 -0.000414483 26 6 -0.000103896 0.000207824 0.000144647 27 6 0.000734933 0.000022059 -0.000343478 28 6 -0.003393443 0.001012363 0.001994563 29 6 0.000416661 0.000013589 -0.000612692 30 6 -0.000309328 0.000170482 -0.000077630 31 6 -0.000708422 0.000282431 0.000114729 32 1 -0.000048885 -0.000047340 0.000045174 33 1 -0.000043712 -0.000368972 0.000643794 34 1 -0.001017339 -0.000268790 -0.002423201 35 1 0.000651363 -0.000297772 0.000175521 36 1 -0.000089456 0.000242079 -0.000405839 37 1 0.000644598 -0.000439063 -0.000087019 38 1 -0.000344603 0.000204688 -0.000543660 39 1 -0.000463127 0.000169730 -0.000216304 40 1 0.000157063 -0.000282448 0.000423326 41 1 -0.000301988 -0.000036204 -0.000352142 42 1 -0.000358721 0.000003048 0.000377786 43 1 0.000513724 -0.000262655 0.000001437 44 1 0.000591422 -0.000565315 0.000328501 45 1 -0.000346720 0.000146764 -0.000667750 46 1 -0.000467523 0.000113262 0.000030637 47 1 0.000811832 0.000720322 -0.000115527 48 1 -0.000156064 -0.000251730 0.000639514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037868 RMS 0.001055499 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 0.004133845 RMS 0.000643155 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=-6.50052732D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04696166 RMS(Int)= 0.00054831 Iteration 2 RMS(Cart)= 0.00089723 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00050 0.00000 -0.00172 -0.00171 3.31853 R2 3.26605 -0.00083 0.00000 -0.00265 -0.00265 3.26340 R3 2.58080 -0.00118 0.00000 -0.00227 -0.00227 2.57852 R4 2.54733 0.00302 0.00000 0.00544 0.00544 2.55277 R5 2.66511 0.00167 0.00000 0.00379 0.00379 2.66889 R6 1.84942 -0.00201 0.00000 -0.00389 -0.00389 1.84554 R7 2.57336 0.00128 0.00000 0.00211 0.00211 2.57547 R8 2.55869 -0.00245 0.00000 -0.00473 -0.00474 2.55395 R9 2.73958 0.00218 0.00000 0.00568 0.00568 2.74526 R10 2.50245 0.00039 0.00000 0.00068 0.00068 2.50312 R11 2.57662 0.00027 0.00000 0.00084 0.00084 2.57746 R12 2.49712 0.00413 0.00000 0.00685 0.00685 2.50397 R13 2.46442 0.00065 0.00000 0.00104 0.00104 2.46546 R14 2.61908 0.00045 0.00000 0.00100 0.00100 2.62008 R15 2.19877 0.00138 0.00000 0.00110 0.00110 2.19987 R16 2.04412 -0.00002 0.00000 -0.00006 -0.00006 2.04406 R17 2.04361 -0.00059 0.00000 -0.00164 -0.00164 2.04197 R18 2.95592 -0.00039 0.00000 -0.00146 -0.00146 2.95446 R19 2.06339 -0.00087 0.00000 -0.00252 -0.00252 2.06086 R20 2.06193 -0.00062 0.00000 -0.00178 -0.00178 2.06015 R21 2.98092 -0.00120 0.00000 -0.00471 -0.00471 2.97620 R22 2.89483 0.00040 0.00000 0.00135 0.00135 2.89618 R23 2.91667 -0.00033 0.00000 -0.00116 -0.00116 2.91551 R24 2.85541 -0.00039 0.00000 -0.00126 -0.00126 2.85415 R25 2.06690 -0.00072 0.00000 -0.00210 -0.00210 2.06480 R26 2.06497 -0.00044 0.00000 -0.00127 -0.00127 2.06369 R27 2.06854 -0.00108 0.00000 -0.00315 -0.00315 2.06539 R28 2.06644 -0.00068 0.00000 -0.00198 -0.00198 2.06446 R29 2.59478 0.00012 0.00000 0.00023 0.00023 2.59501 R30 2.04153 -0.00034 0.00000 -0.00095 -0.00095 2.04058 R31 2.78536 -0.00023 0.00000 -0.00066 -0.00066 2.78470 R32 2.70801 -0.00085 0.00000 -0.00210 -0.00210 2.70591 R33 2.65684 0.00074 0.00000 0.00164 0.00163 2.65848 R34 2.65540 0.00090 0.00000 0.00200 0.00200 2.65740 R35 2.62297 -0.00049 0.00000 -0.00103 -0.00103 2.62194 R36 2.05158 -0.00074 0.00000 -0.00209 -0.00209 2.04949 R37 2.65617 0.00077 0.00000 0.00172 0.00172 2.65789 R38 2.05053 -0.00048 0.00000 -0.00136 -0.00136 2.04917 R39 2.65401 0.00062 0.00000 0.00140 0.00140 2.65540 R40 2.62538 -0.00057 0.00000 -0.00120 -0.00120 2.62418 R41 2.05057 -0.00038 0.00000 -0.00107 -0.00107 2.04950 R42 2.04823 -0.00040 0.00000 -0.00113 -0.00113 2.04710 R43 2.64475 0.00020 0.00000 0.00045 0.00045 2.64520 R44 2.64429 -0.00029 0.00000 -0.00063 -0.00063 2.64366 R45 2.62626 -0.00026 0.00000 -0.00053 -0.00053 2.62573 R46 2.04491 -0.00034 0.00000 -0.00096 -0.00096 2.04395 R47 2.62576 -0.00018 0.00000 -0.00039 -0.00039 2.62537 R48 2.63520 -0.00034 0.00000 -0.00074 -0.00074 2.63446 R49 2.04930 -0.00039 0.00000 -0.00111 -0.00111 2.04819 R50 2.62310 -0.00002 0.00000 -0.00004 -0.00005 2.62305 R51 2.04993 -0.00053 0.00000 -0.00148 -0.00148 2.04845 A1 1.55686 0.00039 0.00000 0.00115 0.00116 1.55802 A2 1.86811 -0.00108 0.00000 -0.00675 -0.00675 1.86137 A3 1.90870 -0.00030 0.00000 -0.00197 -0.00197 1.90673 A4 2.10113 0.00150 0.00000 0.00637 0.00637 2.10751 A5 2.27278 -0.00120 0.00000 -0.00438 -0.00438 2.26840 A6 1.78377 0.00209 0.00000 0.00778 0.00779 1.79155 A7 1.78482 0.00098 0.00000 0.00567 0.00567 1.79049 A8 1.96765 -0.00092 0.00000 -0.00328 -0.00327 1.96439 A9 2.01550 -0.00227 0.00000 -0.00937 -0.00936 2.00613 A10 2.12060 0.00106 0.00000 0.00421 0.00420 2.12481 A11 2.14705 0.00121 0.00000 0.00518 0.00517 2.15223 A12 1.93197 -0.00050 0.00000 -0.00210 -0.00211 1.92986 A13 2.14624 -0.00017 0.00000 -0.00159 -0.00159 2.14465 A14 2.20494 0.00067 0.00000 0.00368 0.00368 2.20862 A15 1.97666 -0.00075 0.00000 -0.00315 -0.00315 1.97351 A16 1.90161 0.00003 0.00000 -0.00224 -0.00225 1.89937 A17 1.84991 0.00068 0.00000 0.00707 0.00707 1.85698 A18 1.92311 0.00028 0.00000 -0.00049 -0.00050 1.92261 A19 1.91395 0.00000 0.00000 0.00081 0.00081 1.91476 A20 1.89585 -0.00022 0.00000 -0.00175 -0.00175 1.89409 A21 1.92172 0.00014 0.00000 -0.00083 -0.00086 1.92086 A22 1.92211 -0.00071 0.00000 -0.00664 -0.00667 1.91544 A23 1.86406 0.00066 0.00000 0.00908 0.00909 1.87315 A24 1.91004 -0.00010 0.00000 -0.00424 -0.00426 1.90578 A25 1.91563 -0.00042 0.00000 -0.00092 -0.00092 1.91471 A26 1.92995 0.00044 0.00000 0.00383 0.00383 1.93379 A27 1.94793 0.00031 0.00000 -0.00019 -0.00020 1.94772 A28 1.93787 -0.00132 0.00000 -0.01071 -0.01070 1.92716 A29 1.88237 0.00035 0.00000 0.00334 0.00335 1.88572 A30 1.91027 0.00067 0.00000 0.00192 0.00189 1.91216 A31 1.89765 -0.00029 0.00000 0.00233 0.00232 1.89996 A32 1.88612 0.00028 0.00000 0.00371 0.00372 1.88983 A33 1.92399 0.00013 0.00000 0.00123 0.00123 1.92522 A34 1.92724 -0.00030 0.00000 -0.00270 -0.00270 1.92453 A35 1.93097 0.00014 0.00000 0.00127 0.00127 1.93224 A36 1.89727 0.00001 0.00000 -0.00066 -0.00066 1.89661 A37 1.89421 0.00003 0.00000 0.00178 0.00178 1.89599 A38 1.88926 -0.00001 0.00000 -0.00092 -0.00092 1.88834 A39 1.97935 0.00025 0.00000 0.00118 0.00117 1.98052 A40 2.13042 0.00104 0.00000 0.00421 0.00418 2.13460 A41 2.17305 -0.00129 0.00000 -0.00508 -0.00510 2.16794 A42 1.93257 -0.00029 0.00000 -0.00147 -0.00148 1.93110 A43 2.10673 -0.00019 0.00000 -0.00135 -0.00135 2.10538 A44 2.24360 0.00048 0.00000 0.00288 0.00288 2.24648 A45 1.98827 0.00057 0.00000 0.00242 0.00242 1.99069 A46 2.08721 -0.00015 0.00000 -0.00064 -0.00064 2.08657 A47 2.20761 -0.00043 0.00000 -0.00175 -0.00175 2.20586 A48 2.11780 -0.00045 0.00000 -0.00184 -0.00184 2.11596 A49 2.09609 -0.00009 0.00000 -0.00041 -0.00041 2.09568 A50 2.06929 0.00054 0.00000 0.00225 0.00225 2.07154 A51 2.11159 -0.00030 0.00000 -0.00122 -0.00122 2.11037 A52 2.09601 0.00039 0.00000 0.00211 0.00211 2.09812 A53 2.07542 -0.00009 0.00000 -0.00085 -0.00086 2.07457 A54 2.09440 -0.00054 0.00000 -0.00227 -0.00227 2.09213 A55 2.10054 -0.00021 0.00000 -0.00188 -0.00188 2.09866 A56 2.08821 0.00076 0.00000 0.00415 0.00415 2.09236 A57 2.09713 -0.00043 0.00000 -0.00179 -0.00179 2.09534 A58 2.10074 -0.00070 0.00000 -0.00287 -0.00287 2.09787 A59 2.08532 0.00112 0.00000 0.00466 0.00466 2.08997 A60 2.09591 -0.00079 0.00000 -0.00343 -0.00343 2.09247 A61 2.08823 0.00078 0.00000 0.00410 0.00410 2.09233 A62 2.09905 0.00001 0.00000 -0.00067 -0.00067 2.09837 A63 2.10982 -0.00002 0.00000 0.00002 0.00002 2.10984 A64 2.08094 0.00034 0.00000 0.00204 0.00204 2.08298 A65 2.09240 -0.00032 0.00000 -0.00207 -0.00207 2.09033 A66 2.10196 0.00115 0.00000 0.00457 0.00457 2.10653 A67 2.14143 -0.00084 0.00000 -0.00339 -0.00339 2.13803 A68 2.03966 -0.00031 0.00000 -0.00116 -0.00116 2.03851 A69 2.09578 -0.00021 0.00000 -0.00084 -0.00084 2.09494 A70 2.08856 0.00026 0.00000 0.00139 0.00139 2.08995 A71 2.09883 -0.00005 0.00000 -0.00053 -0.00053 2.09830 A72 2.07182 -0.00056 0.00000 -0.00226 -0.00227 2.06956 A73 2.07506 0.00006 0.00000 0.00021 0.00020 2.07526 A74 2.13630 0.00050 0.00000 0.00206 0.00206 2.13837 A75 2.06308 -0.00031 0.00000 -0.00139 -0.00139 2.06169 A76 2.09698 0.00050 0.00000 0.00284 0.00284 2.09982 A77 2.12313 -0.00019 0.00000 -0.00145 -0.00145 2.12168 A78 2.08072 -0.00006 0.00000 -0.00025 -0.00025 2.08047 A79 2.12286 -0.00021 0.00000 -0.00138 -0.00138 2.12149 A80 2.07960 0.00027 0.00000 0.00163 0.00163 2.08123 A81 2.08367 -0.00079 0.00000 -0.00318 -0.00318 2.08049 A82 2.04869 0.00041 0.00000 0.00160 0.00160 2.05029 A83 2.15083 0.00039 0.00000 0.00158 0.00158 2.15240 A84 3.13962 0.00009 0.00000 0.00528 0.00528 3.14490 A85 3.14442 -0.00011 0.00000 -0.00661 -0.00661 3.13781 D1 -0.00067 -0.00001 0.00000 -0.00201 -0.00202 -0.00269 D2 3.11304 0.00012 0.00000 0.00987 0.00990 3.12294 D3 0.00675 0.00001 0.00000 0.00115 0.00116 0.00791 D4 -3.11108 -0.00005 0.00000 -0.00158 -0.00158 -3.11266 D5 1.16727 0.00080 0.00000 0.05394 0.05394 1.22121 D6 -0.94057 0.00128 0.00000 0.06403 0.06402 -0.87655 D7 -3.03695 0.00076 0.00000 0.05772 0.05773 -2.97922 D8 0.00300 0.00001 0.00000 0.00012 0.00012 0.00312 D9 3.11201 -0.00001 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-3.12861 D28 0.01114 0.00000 0.00000 -0.00140 -0.00139 0.00975 D29 3.13872 0.00003 0.00000 0.00104 0.00105 3.13976 D30 0.87197 0.00085 0.00000 0.05743 0.05743 0.92940 D31 2.98704 0.00000 0.00000 0.04595 0.04595 3.03299 D32 -1.17523 0.00022 0.00000 0.04740 0.04740 -1.12783 D33 3.00687 0.00057 0.00000 0.05194 0.05194 3.05881 D34 -1.16125 -0.00028 0.00000 0.04046 0.04046 -1.12079 D35 0.95967 -0.00007 0.00000 0.04190 0.04191 1.00158 D36 -1.19035 0.00047 0.00000 0.04997 0.04998 -1.14038 D37 0.92472 -0.00038 0.00000 0.03850 0.03849 0.96321 D38 3.04564 -0.00017 0.00000 0.03994 0.03995 3.08558 D39 -1.04384 -0.00038 0.00000 -0.01015 -0.01014 -1.05398 D40 1.09267 -0.00023 0.00000 -0.01545 -0.01543 1.07724 D41 -3.12714 -0.00043 0.00000 -0.01502 -0.01501 3.14103 D42 3.12451 -0.00004 0.00000 -0.00219 -0.00221 3.12230 D43 -1.02217 0.00010 0.00000 -0.00749 -0.00750 -1.02966 D44 1.04121 -0.00010 0.00000 -0.00707 -0.00708 1.03413 D45 1.01225 0.00026 0.00000 -0.00073 -0.00074 1.01152 D46 -3.13442 0.00041 0.00000 -0.00603 -0.00602 -3.14045 D47 -1.07105 0.00021 0.00000 -0.00560 -0.00560 -1.07666 D48 -0.02489 -0.00006 0.00000 0.02519 0.02521 0.00032 D49 3.13503 -0.00008 0.00000 0.02342 0.02343 -3.12472 D50 2.05802 0.00026 0.00000 0.02898 0.02899 2.08701 D51 -1.06524 0.00024 0.00000 0.02721 0.02721 -1.03803 D52 -2.11622 0.00015 0.00000 0.02555 0.02554 -2.09068 D53 1.04369 0.00013 0.00000 0.02378 0.02377 1.06746 D54 1.00616 -0.00036 0.00000 0.00033 0.00033 1.00649 D55 3.10286 -0.00046 0.00000 -0.00143 -0.00143 3.10143 D56 -1.08912 -0.00057 0.00000 -0.00350 -0.00351 -1.09263 D57 -1.14610 0.00063 0.00000 0.01275 0.01275 -1.13335 D58 0.95060 0.00054 0.00000 0.01098 0.01099 0.96159 D59 3.04180 0.00042 0.00000 0.00891 0.00891 3.05072 D60 3.08040 0.00007 0.00000 0.00584 0.00584 3.08623 D61 -1.10609 -0.00002 0.00000 0.00407 0.00407 -1.10202 D62 0.98512 -0.00014 0.00000 0.00200 0.00200 0.98711 D63 2.36600 0.00005 0.00000 0.02092 0.02092 2.38692 D64 -0.80664 0.00022 0.00000 0.03428 0.03427 -0.77237 D65 -1.75899 0.00001 0.00000 0.01474 0.01474 -1.74425 D66 1.35155 0.00018 0.00000 0.02810 0.02809 1.37965 D67 0.30489 0.00021 0.00000 0.02075 0.02075 0.32565 D68 -2.86775 0.00038 0.00000 0.03410 0.03410 -2.83364 D69 -0.01140 -0.00001 0.00000 -0.00017 -0.00017 -0.01158 D70 -3.13784 -0.00005 0.00000 -0.00282 -0.00282 -3.14066 D71 3.10407 0.00004 0.00000 0.00275 0.00276 3.10683 D72 -0.02236 0.00000 0.00000 0.00011 0.00011 -0.02225 D73 2.88869 -0.00006 0.00000 -0.00394 -0.00394 2.88476 D74 -0.25710 -0.00002 0.00000 -0.00212 -0.00212 -0.25922 D75 -0.26883 -0.00001 0.00000 -0.00113 -0.00113 -0.26996 D76 2.86856 0.00002 0.00000 0.00069 0.00069 2.86924 D77 3.12638 0.00005 0.00000 0.00245 0.00245 3.12883 D78 -0.03512 0.00009 0.00000 0.00444 0.00444 -0.03068 D79 -0.01107 0.00002 0.00000 0.00066 0.00066 -0.01041 D80 3.11061 0.00006 0.00000 0.00265 0.00265 3.11326 D81 -3.12909 -0.00005 0.00000 -0.00273 -0.00273 -3.13182 D82 0.00616 -0.00010 0.00000 -0.00481 -0.00481 0.00135 D83 0.00842 -0.00002 0.00000 -0.00097 -0.00096 0.00745 D84 -3.13952 -0.00007 0.00000 -0.00305 -0.00305 3.14062 D85 0.00567 0.00001 0.00000 0.00038 0.00038 0.00605 D86 3.13801 0.00002 0.00000 0.00083 0.00083 3.13885 D87 -3.11624 -0.00004 0.00000 -0.00162 -0.00162 -3.11787 D88 0.01610 -0.00003 0.00000 -0.00117 -0.00117 0.01493 D89 3.14157 -0.00002 0.00000 -0.00115 -0.00115 3.14042 D90 0.00254 -0.00002 0.00000 -0.00113 -0.00113 0.00141 D91 0.00916 -0.00003 0.00000 -0.00157 -0.00157 0.00759 D92 -3.12987 -0.00003 0.00000 -0.00155 -0.00155 -3.13142 D93 3.13901 0.00002 0.00000 0.00085 0.00084 3.13986 D94 -0.00067 0.00005 0.00000 0.00254 0.00254 0.00187 D95 -0.00515 0.00002 0.00000 0.00083 0.00083 -0.00432 D96 3.13836 0.00005 0.00000 0.00252 0.00252 3.14088 D97 -0.00041 0.00001 0.00000 0.00023 0.00023 -0.00018 D98 -3.13561 0.00005 0.00000 0.00230 0.00230 -3.13331 D99 3.13926 -0.00003 0.00000 -0.00147 -0.00147 3.13779 D100 0.00405 0.00001 0.00000 0.00061 0.00061 0.00466 D101 -3.12606 -0.00002 0.00000 -0.00166 -0.00166 -3.12772 D102 0.00933 0.00010 0.00000 0.00401 0.00401 0.01334 D103 -0.00175 -0.00001 0.00000 -0.00001 -0.00001 -0.00176 D104 3.13364 0.00012 0.00000 0.00566 0.00566 3.13930 D105 -0.01417 0.00008 0.00000 0.00384 0.00384 -0.01034 D106 3.12518 0.00004 0.00000 0.00158 0.00158 3.12676 D107 -3.13805 0.00005 0.00000 0.00207 0.00207 -3.13598 D108 0.00130 0.00000 0.00000 -0.00019 -0.00019 0.00111 D109 -3.14020 -0.00002 0.00000 -0.00096 -0.00096 -3.14116 D110 0.00108 0.00001 0.00000 0.00010 0.00010 0.00118 D111 0.00763 -0.00015 0.00000 -0.00667 -0.00666 0.00097 D112 -3.13427 -0.00012 0.00000 -0.00561 -0.00560 -3.13988 D113 3.14145 0.00003 0.00000 0.00107 0.00107 -3.14067 D114 -0.00156 0.00004 0.00000 0.00151 0.00151 -0.00005 D115 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D116 3.14035 0.00001 0.00000 0.00045 0.00045 3.14080 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00079 -0.00079 3.14136 D119 -3.14081 -0.00002 0.00000 -0.00065 -0.00065 -3.14146 D120 0.00199 -0.00003 0.00000 -0.00124 -0.00124 0.00075 D121 3.13930 -0.00004 0.00000 -0.00193 -0.00193 3.13737 D122 -0.00010 0.00001 0.00000 0.00030 0.00030 0.00020 D123 -0.00347 -0.00003 0.00000 -0.00136 -0.00136 -0.00483 D124 3.14032 0.00002 0.00000 0.00087 0.00087 3.14119 Item Value Threshold Converged? Maximum Force 0.004134 0.000002 NO RMS Force 0.000643 0.000001 NO Maximum Displacement 0.181073 0.000006 NO RMS Displacement 0.047031 0.000004 NO Predicted change in Energy=-3.384421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002400 7.916291 6.675078 2 9 0 -1.979011 10.870647 2.816710 3 9 0 2.351589 9.352300 -0.107110 4 8 0 1.073511 8.385227 4.444458 5 7 0 1.124444 11.184284 5.105255 6 7 0 2.134998 10.893842 5.972356 7 7 0 2.730995 12.602709 4.607352 8 7 0 -0.496225 7.372599 6.488395 9 7 0 3.801808 4.290830 12.020074 10 6 0 3.068703 11.770199 5.633607 11 6 0 1.505052 12.202809 4.302586 12 6 0 -0.106646 10.413080 5.114193 13 6 0 -0.061554 9.175829 4.159472 14 6 0 -1.369123 8.320685 4.358026 15 6 0 -1.394907 7.096369 3.419575 16 6 0 -1.485471 7.861107 5.792048 17 6 0 -2.204738 7.229990 8.044375 18 6 0 -0.876323 7.013052 7.772373 19 6 0 3.007486 4.752432 11.305122 20 6 0 0.122290 6.440741 8.692550 21 6 0 -0.127538 6.347340 10.073840 22 6 0 0.811368 5.793511 10.932210 23 6 0 2.035105 5.323402 10.422610 24 6 0 2.300000 5.419312 9.045961 25 6 0 1.351565 5.972283 8.195633 26 6 0 0.064365 9.648258 2.706961 27 6 0 1.167071 9.278129 1.928223 28 6 0 1.275491 9.727859 0.618022 29 6 0 0.321353 10.547687 0.028428 30 6 0 -0.781989 10.926291 0.791839 31 6 0 -0.887511 10.474527 2.100077 32 1 0 4.020346 11.814432 6.145883 33 1 0 0.866133 12.614779 3.534680 34 1 0 0.913231 7.968353 5.312965 35 1 0 -2.227634 8.957486 4.131503 36 1 0 -2.753539 7.011168 8.948235 37 1 0 -1.056369 6.724989 10.487226 38 1 0 0.608502 5.729246 11.995501 39 1 0 3.243176 5.058110 8.650747 40 1 0 1.554705 6.038205 7.133617 41 1 0 1.933084 8.641997 2.350658 42 1 0 0.442326 10.878226 -0.996680 43 1 0 -1.559375 11.564509 0.387623 44 1 0 -0.934455 11.068460 4.841184 45 1 0 -0.253352 10.079454 6.141653 46 1 0 -0.515247 6.471431 3.587638 47 1 0 -2.290161 6.497039 3.603636 48 1 0 -1.404490 7.411506 2.373592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966140 0.000000 3 F 8.759304 5.441342 0.000000 4 O 4.669971 4.259667 4.825504 0.000000 5 N 5.493175 3.868752 5.659576 2.876450 0.000000 6 N 5.979339 5.184950 6.275601 3.123199 1.362879 7 N 7.688292 5.328283 5.738925 4.534417 2.200191 8 N 2.571258 5.283584 7.451842 2.768965 4.366759 9 N 9.381375 12.704871 13.220824 9.033142 10.124362 10 C 7.266056 5.850087 6.270273 4.105228 2.098235 11 C 6.657333 4.015119 5.318595 3.844513 1.351492 12 C 4.129857 2.998924 5.867723 2.439979 1.452728 13 C 4.069802 2.889993 4.904908 1.412318 2.516941 14 C 2.863540 3.041369 5.902997 2.445015 3.869939 15 C 3.722178 3.866496 5.618092 2.967259 5.089174 16 C 1.756093 4.260697 7.193522 2.939233 4.280987 17 C 1.726918 6.374465 9.576587 5.004087 5.946286 18 C 2.557363 6.376171 8.830501 4.093866 5.340016 19 C 8.219856 11.590980 12.321851 8.000385 9.129781 20 C 4.001390 7.652778 9.533151 4.767823 6.031102 21 C 4.719960 8.749525 10.900807 6.106181 7.046299 22 C 6.097064 9.971201 11.700591 6.991183 7.944297 23 C 6.792903 10.234000 11.278616 6.785111 7.965771 24 C 6.322297 9.318291 9.962418 5.610237 7.081384 25 C 5.004825 8.001220 9.019984 4.468885 6.063578 26 C 5.305725 2.383625 3.638403 2.373293 3.038907 27 C 6.463105 3.636393 2.356092 2.671603 3.705236 28 C 7.633483 4.090474 1.350870 4.060181 4.720090 29 C 7.883498 3.629118 2.359911 4.974263 5.179226 30 C 6.971573 2.352884 3.620065 4.820945 4.722987 31 C 5.652253 1.364495 4.077112 3.702284 3.685488 32 H 8.049504 6.925778 6.924360 4.830955 3.141057 33 H 6.848609 3.413550 5.110087 4.331259 2.140034 34 H 4.146111 4.797881 5.775932 0.976615 3.229546 35 H 2.855543 2.334668 6.252280 3.364964 4.140441 36 H 2.459354 7.286362 10.655633 6.067814 6.871837 37 H 4.442826 8.767813 11.434898 6.618748 7.321671 38 H 6.791810 10.834178 12.752963 8.018025 8.803359 39 H 7.147005 9.751554 9.794644 5.785328 7.388474 40 H 4.950219 7.380740 8.002898 3.601616 5.548109 41 H 6.601990 4.526430 2.592354 2.277893 3.834700 42 H 8.916001 4.517176 2.600975 6.018257 6.147566 43 H 7.411067 2.560860 4.520428 5.787731 5.440911 44 H 4.192343 2.286640 6.182953 3.374768 2.078994 45 H 3.538515 3.828724 6.808929 2.740700 2.047704 46 H 4.219697 4.700003 5.492660 2.630762 5.215624 47 H 3.457646 4.454718 6.593027 3.947978 5.990380 48 H 4.616374 3.534414 4.901908 3.372997 5.300127 6 7 8 9 10 6 N 0.000000 7 N 2.266864 0.000000 8 N 4.425922 6.427077 0.000000 9 N 9.107849 11.188495 7.653095 0.000000 10 C 1.324596 1.363935 5.725230 9.862320 0.000000 11 C 2.213223 1.325044 5.666903 11.288672 2.098517 12 C 2.447967 3.619885 3.359275 10.022432 3.492048 13 C 3.326103 4.443246 2.977324 10.028851 4.324620 14 C 4.637463 5.933706 2.489837 10.083909 5.763727 15 C 5.779076 6.982382 3.209608 10.432903 6.831576 16 C 4.726287 6.454834 1.304664 8.915745 6.003882 17 C 6.045691 8.064781 2.315260 7.779681 7.364406 18 C 5.231506 7.367114 1.386488 6.880287 6.539724 19 C 8.180253 10.322955 6.507083 1.164122 9.023241 20 C 5.592903 7.839900 2.471684 5.406791 6.814807 21 C 6.527781 8.785405 3.747333 4.843224 7.703183 22 C 7.236403 9.489677 4.893957 3.519123 8.300093 23 C 7.130536 9.342900 5.107337 2.596023 8.097164 24 C 6.280506 8.455069 4.263256 3.517704 7.250436 25 C 5.456966 7.664277 2.879215 4.843275 6.567220 26 C 4.062241 4.410349 4.448834 11.375613 4.700418 27 C 4.461213 4.547134 5.214668 11.561160 4.853502 28 C 5.546815 5.128159 6.568676 12.882171 5.704634 29 C 6.224099 5.567409 7.244362 13.966438 6.360857 30 C 5.945387 5.450649 6.720203 13.824391 6.243615 31 C 4.930105 4.889701 5.388172 12.595005 5.460424 32 H 2.105263 2.156590 6.344021 9.547694 1.081669 33 H 3.242515 2.151391 6.169352 12.243701 3.157550 34 H 3.238209 5.027863 1.929540 8.176391 4.382111 35 H 5.115738 6.172689 3.326347 10.970935 6.182140 36 H 6.915838 8.954815 3.358112 7.733628 8.217885 37 H 6.924465 9.135898 4.089476 5.645940 8.125760 38 H 8.079698 10.311848 5.852286 3.502406 9.111498 39 H 6.515950 8.575100 4.900586 3.500450 7.361094 40 H 5.026180 7.131507 2.530461 5.655108 6.115388 41 H 4.269458 4.627804 4.963243 10.766726 4.674722 42 H 7.171670 6.294206 8.318452 14.970497 7.187084 43 H 6.729593 6.106656 7.478089 14.729650 6.998697 44 H 3.275910 3.980468 4.069980 10.950110 4.140730 45 H 2.529052 4.198479 2.739759 9.192840 3.762017 46 H 5.680528 7.012166 3.037574 9.721006 6.716221 47 H 6.672687 7.968605 3.508083 10.621481 7.787453 48 H 6.132353 7.002893 4.214031 11.397314 7.045237 11 12 13 14 15 11 C 0.000000 12 C 2.541536 0.000000 13 C 3.411355 1.563430 0.000000 14 C 4.830615 2.558076 1.574939 0.000000 15 C 5.938450 3.941055 2.578649 1.542823 0.000000 16 C 5.478329 2.978793 2.534036 1.510353 2.494324 17 C 7.245167 4.808328 4.844791 3.934086 4.697068 18 C 6.681612 4.383893 4.288882 3.689244 4.384373 19 C 10.334453 8.948092 8.946829 8.952612 9.330431 20 C 7.374634 5.351310 5.297481 4.954452 5.525939 21 C 8.382078 6.413172 6.556253 6.173018 6.815168 22 C 9.247281 7.485485 7.620502 7.372994 7.937554 23 C 9.222900 7.659713 7.646180 7.573087 7.996930 24 C 8.315490 6.796209 6.600465 6.622474 6.936936 25 C 7.348390 5.598422 5.343240 5.257791 5.622936 26 C 3.338761 2.531593 1.532590 2.557999 3.024803 27 C 3.782272 3.613982 2.549207 3.640456 3.680752 28 C 4.444557 4.753460 3.825479 4.791842 4.680220 29 C 4.733815 5.105517 4.369684 5.153898 5.133909 30 C 4.380114 4.404795 3.863172 4.455514 4.684972 31 C 3.682711 3.114229 2.570978 3.157423 3.662032 32 H 3.142497 4.478865 5.250710 6.667014 7.682306 33 H 1.080563 2.879000 3.616261 4.910551 5.964763 34 H 4.393373 2.656378 1.933585 2.499037 3.110110 35 H 4.949175 2.753729 2.177237 1.092644 2.159637 36 H 8.165217 5.768789 5.904642 4.970056 5.693788 37 H 8.649691 6.585854 6.858334 6.341226 7.085493 38 H 10.094144 8.354767 8.586691 8.304070 8.912305 39 H 8.542499 7.239076 6.931695 7.095431 7.282271 40 H 6.783771 5.096831 4.615465 4.632752 4.859427 41 H 4.083211 3.864499 2.745062 3.877801 3.821920 42 H 5.564722 6.153089 5.453252 6.204454 6.097637 43 H 5.012492 5.077073 4.709151 5.130565 5.402227 44 H 2.743725 1.090563 2.192884 2.823588 4.243877 45 H 3.314028 1.090185 2.186862 2.742178 4.196623 46 H 6.118941 4.246636 2.801178 2.177692 1.092060 47 H 6.888249 4.731268 3.528677 2.177866 1.092957 48 H 5.928156 4.266701 2.847048 2.183080 1.092467 16 17 18 19 20 16 C 0.000000 17 C 2.447168 0.000000 18 C 2.238738 1.373220 0.000000 19 C 7.761734 6.628578 5.716177 0.000000 20 C 3.607665 2.541279 1.473598 4.242673 0.000000 21 C 4.740171 3.035220 2.510099 3.726682 1.406805 22 C 5.997640 4.415876 3.784197 2.458829 2.431010 23 C 6.346378 5.221815 4.284283 1.431907 2.810768 24 C 5.556987 4.957256 3.775057 2.459486 2.431181 25 C 4.170570 3.775182 2.495162 3.728140 1.406235 26 C 3.887629 6.283696 5.786848 10.322763 6.791082 27 C 4.896230 7.278137 6.592429 10.573329 7.409349 28 C 6.154528 8.573334 7.948913 11.915065 8.793919 29 C 6.610721 9.035687 8.596323 12.960097 9.590289 30 C 5.906973 8.263542 8.003137 12.767371 9.130121 31 C 4.562693 6.899042 6.645065 11.517214 7.794346 32 H 6.787341 7.960719 7.048126 8.804287 7.110338 33 H 5.763952 7.665738 7.236957 11.259736 8.079336 34 H 2.448427 4.210405 3.188071 7.115757 3.792200 35 H 2.123738 4.277305 4.343134 9.825975 5.714832 36 H 3.505982 1.079829 2.215084 6.621647 2.942983 37 H 4.849700 2.746142 2.736023 4.590736 2.165847 38 H 6.885665 5.077199 4.657002 2.680655 3.413519 39 H 6.195890 5.896144 4.643663 2.682293 3.413700 40 H 3.790178 4.047622 2.695966 4.600569 2.155022 41 H 4.913194 7.178701 6.319907 9.821684 6.952992 42 H 7.675040 10.102338 9.673402 13.979976 10.661842 43 H 6.551981 8.822153 8.701544 13.654757 9.902161 44 H 3.390409 5.158285 5.004157 9.859696 6.112733 45 H 2.561524 3.943057 3.528479 8.103803 4.459642 46 H 2.780640 4.826209 4.235061 8.655875 5.144660 47 H 2.701361 4.501630 4.432108 9.509027 5.632063 48 H 3.448846 5.729844 5.439170 10.310598 6.572874 21 22 23 24 25 21 C 0.000000 22 C 1.387469 0.000000 23 C 2.418081 1.406495 0.000000 24 C 2.794765 2.431868 1.405179 0.000000 25 C 2.419933 2.795107 2.418201 1.388655 0.000000 26 C 8.074887 9.114373 9.061977 7.941345 6.730171 27 C 8.753091 9.661307 9.409992 8.175340 7.088236 28 C 10.139472 11.048845 10.775258 9.520680 8.457561 29 C 10.897464 11.905241 11.758789 10.560832 9.418010 30 C 10.370662 11.476556 11.492612 10.390188 9.160263 31 C 9.010668 10.139264 10.214711 9.163009 7.901865 32 H 7.907141 8.334144 8.022782 7.229633 6.742001 33 H 9.112013 10.062611 10.098230 9.176325 8.129138 34 H 5.135837 6.026295 5.861983 4.728213 3.533584 35 H 6.821630 8.092953 8.423512 7.561088 6.183791 36 H 2.933178 4.257629 5.287102 5.299227 4.300880 37 H 1.084543 2.134035 3.394973 3.879078 3.408242 38 H 2.148622 1.084377 2.161919 3.414236 3.879459 39 H 3.879307 3.414612 2.160859 1.084547 2.149658 40 H 3.401532 3.878367 3.399882 2.143724 1.083278 41 H 8.316199 9.111265 8.728109 7.439584 6.452076 42 H 11.975395 12.972622 12.798172 11.580386 10.459141 43 H 11.094675 12.252067 12.352031 11.297125 10.035517 44 H 7.093714 8.244609 8.542616 7.749498 6.515309 45 H 5.422785 6.515548 6.795856 6.055702 4.864509 46 H 6.498965 7.494146 7.385060 6.231040 4.996775 47 H 6.823700 7.988894 8.159887 7.200693 5.884214 48 H 7.877619 8.987651 8.998760 7.887496 6.600255 26 27 28 29 30 26 C 0.000000 27 C 1.399781 0.000000 28 C 2.415953 1.389475 0.000000 29 C 2.837173 2.436440 1.389287 0.000000 30 C 2.453034 2.794037 2.387400 1.394095 0.000000 31 C 1.398963 2.383739 2.726275 2.399674 1.388060 32 H 5.671708 5.688819 6.515003 7.260196 7.246862 33 H 3.182483 3.715441 4.124169 4.106514 3.618076 34 H 3.214640 3.638189 5.026885 5.910128 5.662486 35 H 2.785632 4.059714 5.020947 5.085400 4.137564 36 H 7.338142 8.354092 9.643959 10.075956 9.259697 37 H 8.386541 9.204278 10.576199 11.220409 10.570087 38 H 10.096124 10.689090 12.078112 12.903901 12.428386 39 H 8.154930 8.204334 9.497526 10.630940 10.601884 40 H 5.903294 6.143573 7.492962 8.505310 8.340964 41 H 2.152120 1.081614 2.147917 3.409117 3.875505 42 H 3.920795 3.411837 2.150528 1.083853 2.167962 43 H 3.418754 3.877433 3.385680 2.167968 1.083993 44 H 2.751277 4.013358 4.951381 5.001088 4.054708 45 H 3.476202 4.518043 5.742079 6.158007 5.442159 46 H 3.347203 3.668978 4.757066 5.475740 5.266253 47 H 4.034601 4.742776 5.662682 6.000822 5.458851 48 H 2.696615 3.208670 3.953456 4.279481 3.904250 31 32 33 34 35 31 C 0.000000 32 H 6.500073 0.000000 33 H 3.116734 4.172289 0.000000 34 H 4.454911 5.014004 4.975318 0.000000 35 H 2.867757 7.159408 4.827358 3.498467 0.000000 36 H 7.897733 8.764133 8.591220 5.251342 5.221652 37 H 9.188679 8.397781 9.312547 5.674351 6.837479 38 H 11.075882 9.104295 10.911573 7.054272 8.961455 39 H 9.450472 7.247497 9.430149 5.003893 8.096818 40 H 7.140161 6.357657 7.528466 2.729787 5.642782 41 H 3.372938 5.368867 4.280571 3.204553 4.536796 42 H 3.394310 8.043315 4.871186 6.964247 6.092305 43 H 2.138214 8.022051 4.109759 6.580662 4.610832 44 H 2.805108 5.177718 2.709275 3.639668 2.575300 45 H 4.110058 4.612446 3.804922 2.550369 3.032706 46 H 4.286746 7.460823 6.296962 2.694082 3.067333 47 H 4.477558 8.634824 6.884307 3.917690 2.517212 48 H 3.118361 7.940075 5.794645 3.784419 2.481506 36 37 38 39 40 36 H 0.000000 37 H 2.308847 0.000000 38 H 4.715132 2.457274 0.000000 39 H 6.313756 4.963590 4.310372 0.000000 40 H 4.774983 4.305354 4.962728 2.472489 0.000000 41 H 8.255426 8.877809 10.161773 7.365576 5.458902 42 H 11.138628 12.303477 13.976279 11.609968 9.527063 43 H 9.769495 11.210528 13.171667 11.561874 9.259912 44 H 6.052979 7.124492 9.059369 8.251647 6.062560 45 H 4.852032 5.548087 7.344020 6.613255 4.537042 46 H 5.834147 6.925419 8.515035 6.462066 4.128723 47 H 5.389229 6.997000 8.911518 7.626379 5.239684 48 H 6.723551 8.150064 9.973127 8.157324 5.770670 41 42 43 44 45 41 H 0.000000 42 H 4.292755 0.000000 43 H 4.959017 2.528652 0.000000 44 H 4.507020 6.001031 4.524466 0.000000 45 H 4.606346 7.216495 6.084402 1.770100 0.000000 46 H 3.497971 6.430611 6.104894 4.783282 4.428251 47 H 4.899653 6.915504 6.046159 4.926191 4.839816 48 H 3.557251 5.175675 4.606029 4.436582 4.758293 46 47 48 46 H 0.000000 47 H 1.775171 0.000000 48 H 1.774373 1.770218 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): 0.2278021 0.0720446 0.0650568 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 3107.8718054634 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.036826 -0.013046 0.018270 Rot= 0.999999 0.000558 0.000399 -0.000728 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2960 911. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2960 911. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -1795.44123513 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000880198 -0.000343339 -0.000425801 2 9 -0.000252560 -0.000393758 -0.000332530 3 9 0.000788417 -0.000288183 -0.000478048 4 8 0.001981462 0.001909912 -0.002289878 5 7 0.002544668 0.000523691 0.000967775 6 7 -0.000567077 -0.001152708 0.001028578 7 7 0.000798363 0.001319217 -0.000460775 8 7 -0.000684109 -0.001016412 0.000848407 9 7 -0.000095470 -0.000175931 0.000161118 10 6 -0.002131348 -0.000014975 -0.001535678 11 6 -0.000110261 -0.000466173 0.000501463 12 6 -0.000417481 -0.000003497 -0.000197218 13 6 -0.000274578 0.000235679 0.000141458 14 6 0.000383365 -0.000190378 -0.000429982 15 6 -0.000300394 -0.000037623 -0.000117498 16 6 -0.002491426 0.001021359 0.000188741 17 6 0.000362289 0.000019111 -0.000195769 18 6 0.000200714 -0.000212906 0.000646807 19 6 0.000358489 0.000268053 -0.000227455 20 6 0.000163761 -0.000095784 -0.000010389 21 6 -0.000123347 0.000122564 -0.000195695 22 6 0.000321393 -0.000176341 0.000089452 23 6 -0.000439267 0.000001676 0.000089310 24 6 0.000298400 -0.000184558 0.000157562 25 6 -0.000362054 0.000165262 0.000077744 26 6 0.000176831 -0.000471603 0.000254566 27 6 -0.000044843 -0.000211648 0.000076312 28 6 -0.001197198 0.000456912 0.000816033 29 6 0.000468404 -0.000183761 -0.000254481 30 6 -0.000179921 0.000006809 0.000162171 31 6 -0.000328642 0.000062640 0.000060336 32 1 -0.000187005 -0.000060935 -0.000076108 33 1 0.000248673 0.000181675 0.000035884 34 1 -0.000392381 -0.000833643 0.001161460 35 1 -0.000091476 0.000088463 -0.000079227 36 1 -0.000018250 0.000017987 -0.000084062 37 1 0.000003501 -0.000008587 -0.000034937 38 1 0.000022851 -0.000010478 -0.000053891 39 1 -0.000068972 0.000018870 0.000046060 40 1 0.000057512 -0.000102440 0.000027272 41 1 0.000084527 -0.000093821 0.000113072 42 1 -0.000089914 0.000029928 0.000035128 43 1 0.000021731 0.000013858 -0.000062367 44 1 0.000464050 0.000181892 0.000068320 45 1 0.000326454 0.000087846 -0.000241294 46 1 -0.000038548 0.000005832 -0.000017846 47 1 -0.000068416 -0.000073230 -0.000010850 48 1 -0.000001115 0.000063478 0.000056750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544668 RMS 0.000610513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406575 RMS 0.000507162 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= -1.84D-04 DEPred=-3.38D-04 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1128D-01 Trust test= 5.43D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00390 0.00655 Eigenvalues --- 0.00998 0.01108 0.01161 0.01279 0.01409 Eigenvalues --- 0.01599 0.01605 0.01652 0.01674 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02183 0.02193 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02490 0.04104 0.04280 Eigenvalues --- 0.04633 0.05021 0.05365 0.05511 0.05559 Eigenvalues --- 0.05805 0.06551 0.07187 0.09618 0.12837 Eigenvalues --- 0.15565 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 0.16402 Eigenvalues --- 0.17280 0.17692 0.18503 0.21987 0.22084 Eigenvalues --- 0.22377 0.22850 0.23370 0.23543 0.23656 Eigenvalues --- 0.23809 0.24452 0.24520 0.24677 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26450 0.28202 0.28748 Eigenvalues --- 0.29259 0.30322 0.31889 0.33029 0.34316 Eigenvalues --- 0.34365 0.34441 0.34491 0.34593 0.34697 Eigenvalues --- 0.35265 0.35357 0.35371 0.35387 0.35444 Eigenvalues --- 0.35461 0.35527 0.35759 0.35795 0.35864 Eigenvalues --- 0.35948 0.37784 0.40563 0.41132 0.41862 Eigenvalues --- 0.42331 0.42726 0.43644 0.44761 0.44784 Eigenvalues --- 0.45970 0.46054 0.46078 0.46359 0.46382 Eigenvalues --- 0.47215 0.47522 0.47618 0.48362 0.50386 Eigenvalues --- 0.51688 0.52496 0.52909 0.54439 0.57951 Eigenvalues --- 0.60785 0.63568 1.25380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.34224347D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66786 0.33214 Iteration 1 RMS(Cart)= 0.05863034 RMS(Int)= 0.00087186 Iteration 2 RMS(Cart)= 0.00151385 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31853 -0.00094 0.00057 -0.00343 -0.00285 3.31568 R2 3.26340 0.00015 0.00088 -0.00199 -0.00111 3.26229 R3 2.57852 -0.00009 0.00076 -0.00197 -0.00122 2.57730 R4 2.55277 0.00097 -0.00181 0.00562 0.00381 2.55659 R5 2.66889 0.00045 -0.00126 0.00378 0.00252 2.67142 R6 1.84554 0.00145 0.00129 -0.00131 -0.00001 1.84552 R7 2.57547 -0.00120 -0.00070 0.00020 -0.00050 2.57497 R8 2.55395 0.00018 0.00157 -0.00364 -0.00207 2.55188 R9 2.74526 0.00067 -0.00189 0.00582 0.00394 2.74920 R10 2.50312 0.00016 -0.00023 0.00072 0.00049 2.50361 R11 2.57746 -0.00008 -0.00028 0.00058 0.00030 2.57776 R12 2.50397 -0.00057 -0.00227 0.00500 0.00273 2.50670 R13 2.46546 0.00111 -0.00035 0.00204 0.00170 2.46716 R14 2.62008 0.00022 -0.00033 0.00115 0.00082 2.62090 R15 2.19987 0.00010 -0.00037 0.00096 0.00059 2.20046 R16 2.04406 -0.00020 0.00002 -0.00043 -0.00041 2.04365 R17 2.04197 -0.00010 0.00055 -0.00154 -0.00099 2.04098 R18 2.95446 0.00050 0.00049 0.00007 0.00056 2.95501 R19 2.06086 -0.00026 0.00084 -0.00257 -0.00173 2.05914 R20 2.06015 -0.00030 0.00059 -0.00203 -0.00144 2.05871 R21 2.97620 0.00195 0.00157 0.00125 0.00282 2.97902 R22 2.89618 -0.00075 -0.00045 -0.00060 -0.00105 2.89513 R23 2.91551 0.00010 0.00038 -0.00072 -0.00033 2.91518 R24 2.85415 0.00139 0.00042 0.00193 0.00235 2.85650 R25 2.06480 0.00014 0.00070 -0.00145 -0.00075 2.06404 R26 2.06369 -0.00004 0.00042 -0.00111 -0.00069 2.06300 R27 2.06539 0.00009 0.00104 -0.00239 -0.00135 2.06404 R28 2.06446 -0.00004 0.00066 -0.00169 -0.00103 2.06343 R29 2.59501 -0.00038 -0.00007 -0.00038 -0.00046 2.59455 R30 2.04058 -0.00006 0.00032 -0.00090 -0.00058 2.04000 R31 2.78470 0.00024 0.00022 -0.00009 0.00013 2.78483 R32 2.70591 0.00010 0.00070 -0.00155 -0.00085 2.70506 R33 2.65848 -0.00006 -0.00054 0.00125 0.00071 2.65919 R34 2.65740 -0.00010 -0.00066 0.00149 0.00082 2.65822 R35 2.62194 0.00027 0.00034 -0.00047 -0.00013 2.62181 R36 2.04949 -0.00002 0.00070 -0.00175 -0.00105 2.04843 R37 2.65789 -0.00023 -0.00057 0.00106 0.00049 2.65838 R38 2.04917 -0.00006 0.00045 -0.00122 -0.00077 2.04841 R39 2.65540 -0.00012 -0.00046 0.00097 0.00050 2.65591 R40 2.62418 0.00027 0.00040 -0.00060 -0.00020 2.62397 R41 2.04950 -0.00008 0.00036 -0.00104 -0.00068 2.04882 R42 2.04710 -0.00002 0.00038 -0.00097 -0.00059 2.04650 R43 2.64520 -0.00031 -0.00015 -0.00010 -0.00025 2.64495 R44 2.64366 0.00031 0.00021 -0.00005 0.00016 2.64382 R45 2.62573 -0.00024 0.00018 -0.00080 -0.00063 2.62510 R46 2.04395 0.00016 0.00032 -0.00049 -0.00017 2.04379 R47 2.62537 -0.00017 0.00013 -0.00057 -0.00045 2.62492 R48 2.63446 0.00022 0.00025 -0.00026 -0.00002 2.63444 R49 2.04819 -0.00003 0.00037 -0.00097 -0.00061 2.04758 R50 2.62305 0.00003 0.00001 0.00003 0.00005 2.62311 R51 2.04845 0.00002 0.00049 -0.00118 -0.00069 2.04776 A1 1.55802 0.00053 -0.00038 0.00226 0.00187 1.55990 A2 1.86137 -0.00006 0.00224 -0.00578 -0.00353 1.85783 A3 1.90673 0.00087 0.00066 0.00061 0.00126 1.90799 A4 2.10751 -0.00020 -0.00212 0.00480 0.00268 2.11019 A5 2.26840 -0.00067 0.00145 -0.00526 -0.00381 2.26459 A6 1.79155 -0.00159 -0.00259 0.00185 -0.00073 1.79082 A7 1.79049 -0.00149 -0.00188 0.00053 -0.00135 1.78914 A8 1.96439 0.00077 0.00109 -0.00027 0.00082 1.96520 A9 2.00613 0.00183 0.00311 -0.00230 0.00080 2.00694 A10 2.12481 -0.00097 -0.00140 0.00052 -0.00088 2.12393 A11 2.15223 -0.00086 -0.00172 0.00177 0.00005 2.15228 A12 1.92986 0.00038 0.00070 -0.00068 0.00002 1.92989 A13 2.14465 0.00010 0.00053 -0.00062 -0.00009 2.14456 A14 2.20862 -0.00048 -0.00122 0.00126 0.00003 2.20865 A15 1.97351 0.00072 0.00105 -0.00055 0.00050 1.97400 A16 1.89937 -0.00049 0.00075 -0.00320 -0.00245 1.89692 A17 1.85698 -0.00036 -0.00235 0.00290 0.00055 1.85753 A18 1.92261 0.00021 0.00017 0.00235 0.00252 1.92513 A19 1.91476 -0.00030 -0.00027 -0.00106 -0.00133 1.91344 A20 1.89409 0.00018 0.00058 -0.00046 0.00012 1.89421 A21 1.92086 -0.00094 0.00029 -0.00271 -0.00243 1.91843 A22 1.91544 0.00181 0.00221 0.00533 0.00756 1.92300 A23 1.87315 -0.00075 -0.00302 0.00045 -0.00256 1.87059 A24 1.90578 0.00016 0.00141 -0.00012 0.00129 1.90708 A25 1.91471 0.00123 0.00030 0.00162 0.00192 1.91663 A26 1.93379 -0.00152 -0.00127 -0.00459 -0.00586 1.92793 A27 1.94772 -0.00048 0.00007 0.00128 0.00132 1.94904 A28 1.92716 0.00241 0.00355 0.00567 0.00922 1.93638 A29 1.88572 -0.00079 -0.00111 -0.00401 -0.00512 1.88061 A30 1.91216 -0.00104 -0.00063 0.00151 0.00086 1.91302 A31 1.89996 0.00043 -0.00077 -0.00250 -0.00327 1.89669 A32 1.88983 -0.00055 -0.00123 -0.00226 -0.00348 1.88635 A33 1.92522 0.00004 -0.00041 0.00122 0.00081 1.92603 A34 1.92453 0.00007 0.00090 -0.00189 -0.00099 1.92354 A35 1.93224 -0.00013 -0.00042 0.00042 0.00000 1.93224 A36 1.89661 -0.00003 0.00022 -0.00053 -0.00031 1.89630 A37 1.89599 0.00003 -0.00059 0.00151 0.00092 1.89690 A38 1.88834 0.00002 0.00030 -0.00074 -0.00043 1.88791 A39 1.98052 -0.00086 -0.00039 -0.00120 -0.00162 1.97890 A40 2.13460 -0.00026 -0.00139 0.00249 0.00105 2.13565 A41 2.16794 0.00111 0.00170 -0.00149 0.00016 2.16811 A42 1.93110 0.00021 0.00049 -0.00090 -0.00042 1.93067 A43 2.10538 -0.00016 0.00045 -0.00154 -0.00109 2.10430 A44 2.24648 -0.00005 -0.00096 0.00241 0.00145 2.24793 A45 1.99069 -0.00066 -0.00080 0.00013 -0.00068 1.99001 A46 2.08657 0.00058 0.00021 0.00106 0.00128 2.08785 A47 2.20586 0.00008 0.00058 -0.00118 -0.00060 2.20526 A48 2.11596 -0.00018 0.00061 -0.00200 -0.00138 2.11458 A49 2.09568 0.00032 0.00014 0.00052 0.00066 2.09634 A50 2.07154 -0.00014 -0.00075 0.00148 0.00073 2.07227 A51 2.11037 0.00006 0.00040 -0.00081 -0.00040 2.10996 A52 2.09812 -0.00006 -0.00070 0.00151 0.00081 2.09892 A53 2.07457 0.00000 0.00028 -0.00068 -0.00039 2.07418 A54 2.09213 0.00002 0.00075 -0.00181 -0.00106 2.09107 A55 2.09866 0.00001 0.00062 -0.00149 -0.00087 2.09779 A56 2.09236 -0.00003 -0.00138 0.00331 0.00193 2.09429 A57 2.09534 0.00010 0.00059 -0.00119 -0.00059 2.09474 A58 2.09787 -0.00009 0.00095 -0.00257 -0.00161 2.09626 A59 2.08997 -0.00002 -0.00155 0.00375 0.00221 2.09218 A60 2.09247 -0.00001 0.00114 -0.00285 -0.00171 2.09076 A61 2.09233 -0.00001 -0.00136 0.00330 0.00194 2.09427 A62 2.09837 0.00002 0.00022 -0.00045 -0.00023 2.09814 A63 2.10984 0.00008 -0.00001 0.00026 0.00025 2.11009 A64 2.08298 0.00006 -0.00068 0.00197 0.00129 2.08428 A65 2.09033 -0.00014 0.00069 -0.00225 -0.00156 2.08878 A66 2.10653 -0.00083 -0.00152 0.00158 0.00004 2.10657 A67 2.13803 0.00064 0.00113 -0.00102 0.00008 2.13812 A68 2.03851 0.00020 0.00038 -0.00038 -0.00002 2.03849 A69 2.09494 -0.00010 0.00028 -0.00109 -0.00081 2.09413 A70 2.08995 -0.00001 -0.00046 0.00108 0.00062 2.09057 A71 2.09830 0.00011 0.00018 0.00001 0.00018 2.09848 A72 2.06956 -0.00017 0.00075 -0.00228 -0.00152 2.06804 A73 2.07526 -0.00005 -0.00007 0.00008 0.00001 2.07528 A74 2.13837 0.00022 -0.00068 0.00219 0.00151 2.13987 A75 2.06169 -0.00007 0.00046 -0.00134 -0.00088 2.06081 A76 2.09982 0.00013 -0.00094 0.00283 0.00189 2.10171 A77 2.12168 -0.00006 0.00048 -0.00149 -0.00101 2.12066 A78 2.08047 -0.00001 0.00008 -0.00014 -0.00005 2.08042 A79 2.12149 -0.00006 0.00046 -0.00144 -0.00099 2.12050 A80 2.08123 0.00007 -0.00054 0.00158 0.00104 2.08227 A81 2.08049 0.00030 0.00106 -0.00183 -0.00079 2.07970 A82 2.05029 -0.00007 -0.00053 0.00110 0.00055 2.05084 A83 2.15240 -0.00023 -0.00052 0.00076 0.00024 2.15264 A84 3.14490 -0.00034 -0.00175 -0.00951 -0.01127 3.13364 A85 3.13781 0.00031 0.00220 0.00695 0.00914 3.14695 D1 -0.00269 0.00019 0.00067 0.00860 0.00927 0.00657 D2 3.12294 -0.00021 -0.00329 -0.00501 -0.00831 3.11464 D3 0.00791 -0.00013 -0.00038 -0.00586 -0.00625 0.00166 D4 -3.11266 -0.00004 0.00052 -0.00439 -0.00388 -3.11654 D5 1.22121 0.00025 -0.01792 0.05636 0.03844 1.25965 D6 -0.87655 -0.00050 -0.02126 0.05484 0.03358 -0.84297 D7 -2.97922 0.00076 -0.01917 0.05705 0.03788 -2.94135 D8 0.00312 -0.00006 -0.00004 -0.00226 -0.00230 0.00082 D9 3.11263 0.00001 -0.00021 0.00183 0.00164 3.11427 D10 -0.00316 -0.00002 -0.00060 0.00164 0.00104 -0.00213 D11 -3.13515 0.00008 -0.00130 0.00607 0.00477 -3.13038 D12 -3.10878 -0.00012 -0.00032 -0.00321 -0.00353 -3.11231 D13 0.04242 -0.00001 -0.00102 0.00122 0.00020 0.04262 D14 -1.56839 0.00025 -0.00196 0.01236 0.01040 -1.55799 D15 2.57242 -0.00016 -0.00344 0.01205 0.00861 2.58103 D16 0.53462 0.00007 -0.00324 0.01266 0.00941 0.54404 D17 1.53369 0.00037 -0.00221 0.01758 0.01537 1.54906 D18 -0.60870 -0.00004 -0.00368 0.01727 0.01359 -0.59511 D19 -2.64649 0.00019 -0.00349 0.01788 0.01439 -2.63210 D20 -0.00219 0.00012 0.00066 0.00225 0.00292 0.00073 D21 3.13293 0.00001 0.00007 0.00032 0.00039 3.13332 D22 0.00038 -0.00013 -0.00101 -0.00132 -0.00234 -0.00196 D23 -3.13462 -0.00002 -0.00041 0.00065 0.00024 -3.13438 D24 0.00169 0.00009 0.00092 -0.00024 0.00069 0.00238 D25 3.13324 -0.00002 0.00166 -0.00489 -0.00322 3.13002 D26 -0.00332 -0.00019 -0.00077 -0.00886 -0.00962 -0.01294 D27 -3.12861 0.00023 0.00334 0.00501 0.00833 -3.12028 D28 0.00975 0.00009 0.00046 0.00425 0.00471 0.01446 D29 3.13976 0.00007 -0.00035 0.00535 0.00500 -3.13842 D30 0.92940 -0.00094 -0.01908 0.03302 0.01395 0.94335 D31 3.03299 0.00081 -0.01526 0.03783 0.02257 3.05556 D32 -1.12783 -0.00020 -0.01574 0.03311 0.01737 -1.11046 D33 3.05881 -0.00090 -0.01725 0.03022 0.01297 3.07178 D34 -1.12079 0.00084 -0.01344 0.03503 0.02159 -1.09920 D35 1.00158 -0.00016 -0.01392 0.03031 0.01639 1.01797 D36 -1.14038 -0.00074 -0.01660 0.03044 0.01384 -1.12653 D37 0.96321 0.00101 -0.01279 0.03525 0.02247 0.98568 D38 3.08558 0.00000 -0.01327 0.03054 0.01727 3.10285 D39 -1.05398 0.00018 0.00337 -0.00621 -0.00284 -1.05682 D40 1.07724 0.00022 0.00512 0.00057 0.00571 1.08295 D41 3.14103 0.00045 0.00499 -0.00133 0.00366 -3.13850 D42 3.12230 0.00012 0.00073 -0.00610 -0.00537 3.11693 D43 -1.02966 0.00015 0.00249 0.00068 0.00318 -1.02648 D44 1.03413 0.00038 0.00235 -0.00122 0.00113 1.03526 D45 1.01152 -0.00055 0.00024 -0.00513 -0.00489 1.00662 D46 -3.14045 -0.00051 0.00200 0.00165 0.00366 -3.13679 D47 -1.07666 -0.00028 0.00186 -0.00025 0.00161 -1.07505 D48 0.00032 0.00028 -0.00837 -0.04906 -0.05743 -0.05712 D49 -3.12472 0.00005 -0.00778 -0.06170 -0.06948 3.08899 D50 2.08701 -0.00060 -0.00963 -0.05115 -0.06078 2.02623 D51 -1.03803 -0.00083 -0.00904 -0.06378 -0.07282 -1.11085 D52 -2.09068 -0.00058 -0.00848 -0.05318 -0.06167 -2.15235 D53 1.06746 -0.00081 -0.00789 -0.06581 -0.07371 0.99375 D54 1.00649 0.00099 -0.00011 0.01058 0.01047 1.01696 D55 3.10143 0.00102 0.00048 0.00949 0.00996 3.11139 D56 -1.09263 0.00100 0.00117 0.00762 0.00879 -1.08384 D57 -1.13335 -0.00102 -0.00424 0.00146 -0.00277 -1.13612 D58 0.96159 -0.00099 -0.00365 0.00037 -0.00327 0.95831 D59 3.05072 -0.00101 -0.00296 -0.00149 -0.00445 3.04627 D60 3.08623 -0.00001 -0.00194 0.00479 0.00285 3.08909 D61 -1.10202 0.00002 -0.00135 0.00370 0.00235 -1.09967 D62 0.98711 0.00001 -0.00066 0.00183 0.00117 0.98828 D63 2.38692 -0.00004 -0.00695 0.00517 -0.00179 2.38513 D64 -0.77237 -0.00049 -0.01138 -0.00992 -0.02132 -0.79369 D65 -1.74425 0.00027 -0.00490 0.01160 0.00671 -1.73754 D66 1.37965 -0.00019 -0.00933 -0.00349 -0.01282 1.36683 D67 0.32565 -0.00013 -0.00689 0.00812 0.00123 0.32688 D68 -2.83364 -0.00059 -0.01133 -0.00696 -0.01829 -2.85194 D69 -0.01158 0.00006 0.00006 0.00234 0.00240 -0.00918 D70 -3.14066 0.00007 0.00094 0.00114 0.00207 -3.13859 D71 3.10683 -0.00004 -0.00092 0.00066 -0.00026 3.10657 D72 -0.02225 -0.00002 -0.00004 -0.00055 -0.00059 -0.02284 D73 2.88476 -0.00005 0.00131 -0.00653 -0.00522 2.87954 D74 -0.25922 -0.00006 0.00070 -0.00532 -0.00462 -0.26384 D75 -0.26996 -0.00007 0.00038 -0.00527 -0.00489 -0.27486 D76 2.86924 -0.00008 -0.00023 -0.00406 -0.00429 2.86495 D77 3.12883 0.00001 -0.00081 0.00246 0.00164 3.13047 D78 -0.03068 0.00001 -0.00147 0.00387 0.00240 -0.02828 D79 -0.01041 0.00002 -0.00022 0.00127 0.00105 -0.00936 D80 3.11326 0.00001 -0.00088 0.00268 0.00180 3.11507 D81 -3.13182 -0.00001 0.00091 -0.00263 -0.00172 -3.13354 D82 0.00135 -0.00003 0.00160 -0.00499 -0.00339 -0.00204 D83 0.00745 -0.00002 0.00032 -0.00146 -0.00114 0.00631 D84 3.14062 -0.00004 0.00101 -0.00381 -0.00280 3.13781 D85 0.00605 0.00000 -0.00013 0.00024 0.00011 0.00616 D86 3.13885 -0.00001 -0.00028 0.00031 0.00004 3.13888 D87 -3.11787 0.00001 0.00054 -0.00118 -0.00064 -3.11851 D88 0.01493 0.00000 0.00039 -0.00111 -0.00072 0.01421 D89 3.14042 -0.00003 0.00038 -0.00188 -0.00150 3.13892 D90 0.00141 -0.00002 0.00037 -0.00158 -0.00120 0.00021 D91 0.00759 -0.00002 0.00052 -0.00193 -0.00141 0.00618 D92 -3.13142 -0.00001 0.00051 -0.00163 -0.00111 -3.13253 D93 3.13986 0.00003 -0.00028 0.00169 0.00141 3.14127 D94 0.00187 0.00002 -0.00084 0.00287 0.00202 0.00390 D95 -0.00432 0.00002 -0.00027 0.00139 0.00112 -0.00321 D96 3.14088 0.00001 -0.00084 0.00257 0.00173 -3.14058 D97 -0.00018 0.00000 -0.00008 0.00014 0.00006 -0.00012 D98 -3.13331 0.00002 -0.00076 0.00248 0.00172 -3.13159 D99 3.13779 0.00001 0.00049 -0.00103 -0.00055 3.13724 D100 0.00466 0.00003 -0.00020 0.00131 0.00111 0.00577 D101 -3.12772 -0.00004 0.00055 -0.00447 -0.00391 -3.13163 D102 0.01334 -0.00012 -0.00133 -0.00255 -0.00388 0.00946 D103 -0.00176 0.00018 0.00000 0.00746 0.00747 0.00570 D104 3.13930 0.00010 -0.00188 0.00938 0.00750 -3.13639 D105 -0.01034 -0.00024 -0.00128 -0.00162 -0.00289 -0.01322 D106 3.12676 0.00008 -0.00052 0.00588 0.00535 3.13211 D107 -3.13598 -0.00045 -0.00069 -0.01380 -0.01449 3.13271 D108 0.00111 -0.00014 0.00006 -0.00631 -0.00625 -0.00513 D109 -3.14116 -0.00007 0.00032 -0.00355 -0.00323 3.13879 D110 0.00118 -0.00010 -0.00003 -0.00371 -0.00374 -0.00257 D111 0.00097 0.00001 0.00221 -0.00548 -0.00326 -0.00229 D112 -3.13988 -0.00002 0.00186 -0.00564 -0.00377 3.13953 D113 -3.14067 -0.00007 -0.00035 -0.00189 -0.00224 3.14027 D114 -0.00005 0.00002 -0.00050 0.00180 0.00130 0.00125 D115 0.00018 -0.00004 0.00000 -0.00173 -0.00173 -0.00155 D116 3.14080 0.00005 -0.00015 0.00196 0.00181 -3.14058 D117 -0.00085 0.00009 0.00007 0.00303 0.00310 0.00224 D118 3.14136 0.00014 0.00026 0.00453 0.00479 -3.13703 D119 -3.14146 0.00000 0.00022 -0.00071 -0.00049 3.14124 D120 0.00075 0.00005 0.00041 0.00080 0.00121 0.00196 D121 3.13737 0.00031 0.00064 0.00843 0.00907 -3.13674 D122 0.00020 0.00000 -0.00010 0.00106 0.00096 0.00116 D123 -0.00483 0.00026 0.00045 0.00696 0.00741 0.00258 D124 3.14119 -0.00005 -0.00029 -0.00041 -0.00070 3.14049 Item Value Threshold Converged? Maximum Force 0.002407 0.000002 NO RMS Force 0.000507 0.000001 NO Maximum Displacement 0.267923 0.000006 NO RMS Displacement 0.058766 0.000004 NO Predicted change in Energy=-2.105666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985434 7.944212 6.689971 2 9 0 -2.050175 10.730573 2.782015 3 9 0 2.401118 9.464471 -0.080265 4 8 0 1.107805 8.408654 4.444353 5 7 0 1.150828 11.221381 5.076644 6 7 0 2.191274 10.942149 5.911039 7 7 0 2.718705 12.668458 4.538243 8 7 0 -0.487886 7.369944 6.506278 9 7 0 3.741521 4.204361 12.047103 10 6 0 3.100918 11.834117 5.547469 11 6 0 1.489033 12.249826 4.269493 12 6 0 -0.072090 10.434463 5.117978 13 6 0 -0.035291 9.193052 4.167831 14 6 0 -1.344062 8.339382 4.376389 15 6 0 -1.381637 7.115676 3.437830 16 6 0 -1.467751 7.881769 5.811733 17 6 0 -2.200609 7.243165 8.058476 18 6 0 -0.875086 7.008719 7.788130 19 6 0 2.966335 4.683564 11.322286 20 6 0 0.112779 6.417592 8.708124 21 6 0 -0.141395 6.327278 10.089210 22 6 0 0.787041 5.757798 10.948617 23 6 0 2.003813 5.269020 10.439192 24 6 0 2.273428 5.359940 9.062850 25 6 0 1.334943 5.928726 8.212092 26 6 0 0.075464 9.656571 2.711802 27 6 0 1.204590 9.343564 1.946216 28 6 0 1.294833 9.781522 0.631011 29 6 0 0.296151 10.529954 0.021138 30 6 0 -0.836960 10.845453 0.769465 31 6 0 -0.924140 10.407318 2.083704 32 1 0 4.066892 11.889771 6.030515 33 1 0 0.818600 12.657658 3.527417 34 1 0 0.941184 7.969373 5.300527 35 1 0 -2.199172 8.980111 4.149998 36 1 0 -2.755610 7.027918 8.959035 37 1 0 -1.064461 6.718451 10.501467 38 1 0 0.580623 5.696314 12.010974 39 1 0 3.210171 4.983006 8.668013 40 1 0 1.540658 5.989404 7.150580 41 1 0 2.004687 8.761033 2.382335 42 1 0 0.403069 10.852409 -1.007761 43 1 0 -1.651276 11.422730 0.347700 44 1 0 -0.911758 11.080609 4.863449 45 1 0 -0.190438 10.102918 6.148955 46 1 0 -0.508238 6.482299 3.604580 47 1 0 -2.281712 6.525370 3.623300 48 1 0 -1.390645 7.430966 2.392459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889851 0.000000 3 F 8.784204 5.441477 0.000000 4 O 4.691814 4.257642 4.822818 0.000000 5 N 5.518272 3.968959 5.589603 2.883240 0.000000 6 N 6.032633 5.274983 6.174405 3.121484 1.362613 7 N 7.712693 5.438929 5.630009 4.555189 2.200488 8 N 2.569294 5.254019 7.491057 2.806543 4.422986 9 N 9.377487 12.727021 13.286779 9.078235 10.224362 10 C 7.313026 5.949731 6.146245 4.113776 2.097611 11 C 6.664674 4.128767 5.245045 3.864002 1.350398 12 C 4.142473 3.075260 5.837754 2.439226 1.454811 13 C 4.077270 2.888635 4.904700 1.413653 2.519313 14 C 2.864075 2.959462 5.929078 2.453787 3.875661 15 C 3.719551 3.734235 5.674774 2.980302 5.094693 16 C 1.754583 4.199297 7.224177 2.963246 4.307008 17 C 1.726332 6.326586 9.609849 5.036453 5.995803 18 C 2.556299 6.347773 8.869942 4.131891 5.403981 19 C 8.216673 11.604651 12.377185 8.039676 9.222102 20 C 4.000304 7.641921 9.578923 4.809797 6.110776 21 C 4.717823 8.742285 10.941873 6.144675 7.123756 22 C 6.094918 9.973548 11.746527 7.031029 8.028894 23 C 6.790132 10.241862 11.332195 6.826289 8.056991 24 C 6.321760 9.326636 10.022975 5.655426 7.176807 25 C 5.004467 8.000156 9.077522 4.516358 6.154440 26 C 5.303499 2.382594 3.638846 2.371657 3.032741 27 C 6.482106 3.635361 2.356464 2.669103 3.650844 28 C 7.642473 4.088593 1.352887 4.057256 4.675209 29 C 7.869447 3.628765 2.361445 4.972276 5.173653 30 C 6.934374 2.352753 3.621367 4.819223 4.758615 31 C 5.615472 1.363850 4.077875 3.700828 3.731740 32 H 8.107874 7.022464 6.782220 4.836350 3.140071 33 H 6.832935 3.535414 5.071112 4.356426 2.138544 34 H 4.165275 4.786999 5.772317 0.976608 3.266440 35 H 2.853552 2.226588 6.268365 3.368873 4.135754 36 H 2.457857 7.236219 10.688199 6.100391 6.922308 37 H 4.440735 8.755496 11.468388 6.653132 7.390033 38 H 6.788437 10.836907 12.794971 8.055338 8.884618 39 H 7.146111 9.764770 9.862579 5.830463 7.487065 40 H 4.951660 7.379507 8.068556 3.655652 5.641521 41 H 6.642608 4.525565 2.591598 2.276068 3.747224 42 H 8.899138 4.516155 2.603617 6.016157 6.141276 43 H 7.355574 2.562048 4.521044 5.786169 5.500476 44 H 4.180108 2.398101 6.166633 3.375444 2.078347 45 H 3.572774 3.897288 6.776943 2.731599 2.049342 46 H 4.218214 4.593693 5.561995 2.650973 5.232435 47 H 3.451494 4.294776 6.654593 3.963548 5.995586 48 H 4.612525 3.387350 4.962557 3.377632 5.294448 6 7 8 9 10 6 N 0.000000 7 N 2.267796 0.000000 8 N 4.504759 6.498434 0.000000 9 N 9.244044 11.360902 7.655687 0.000000 10 C 1.324856 1.364093 5.807553 10.043346 0.000000 11 C 2.213105 1.326489 5.720547 11.414659 2.098620 12 C 2.451429 3.621514 3.389917 10.068296 3.494491 13 C 3.325012 4.449736 2.999483 10.061525 4.326018 14 C 4.650607 5.939122 2.491842 10.089669 5.774292 15 C 5.790021 6.989785 3.206059 10.432742 6.841604 16 C 4.771189 6.485413 1.305562 8.918503 6.046786 17 C 6.130465 8.125608 2.314911 7.775113 7.449039 18 C 5.328969 7.450487 1.386922 6.878688 6.641810 19 C 8.309765 10.480606 6.507090 1.164435 9.192227 20 C 5.710993 7.953119 2.473035 5.405085 6.946759 21 C 6.647969 8.899662 3.747614 4.839128 7.839979 22 C 7.363868 9.621925 4.894775 3.514085 8.452696 23 C 7.261109 9.491257 5.107862 2.595864 8.260332 24 C 6.411062 8.607252 4.266267 3.520856 7.413340 25 C 5.582344 7.799741 2.882641 4.844829 6.715097 26 C 4.045303 4.403870 4.465879 11.415534 4.683597 27 C 4.387349 4.479516 5.249173 11.613585 4.771575 28 C 5.479904 5.062437 6.596405 12.939017 5.625534 29 C 6.200994 5.553936 7.256543 14.018115 6.333079 30 C 5.967858 5.492703 6.716550 13.865487 6.270061 31 C 4.963904 4.940429 5.382854 12.629901 5.498592 32 H 2.104806 2.156581 6.434376 9.765794 1.081452 33 H 3.241737 2.152274 6.208095 12.352601 3.157183 34 H 3.282201 5.081541 1.963516 8.217877 4.434149 35 H 5.121218 6.159558 3.327641 10.975605 6.179743 36 H 7.005937 9.018161 3.357912 7.727960 8.308866 37 H 7.036439 9.234446 4.088816 5.639779 8.250001 38 H 8.205010 10.441451 5.851874 3.495498 9.262905 39 H 6.644579 8.738576 4.903692 3.508116 7.529106 40 H 5.146789 7.267865 2.536928 5.657396 6.258198 41 H 4.152569 4.519484 5.015472 10.825322 4.545727 42 H 7.146714 6.278405 8.329595 15.025688 7.156338 43 H 6.778414 6.181361 7.463688 14.766962 7.056216 44 H 3.278021 3.975837 4.080146 10.979102 4.139713 45 H 2.536427 4.199940 2.772238 9.221792 3.767208 46 H 5.700647 7.039422 3.034498 9.722431 6.741126 47 H 6.689491 7.973633 3.498954 10.612581 7.801149 48 H 6.126903 6.994460 4.212150 11.400099 7.036757 11 12 13 14 15 11 C 0.000000 12 C 2.540192 0.000000 13 C 3.417274 1.563724 0.000000 14 C 4.830054 2.560709 1.576430 0.000000 15 C 5.940699 3.943622 2.580899 1.542648 0.000000 16 C 5.495543 2.990888 2.544370 1.511595 2.495943 17 C 7.282616 4.833374 4.860842 3.936131 4.694395 18 C 6.740850 4.417039 4.310816 3.691961 4.380998 19 C 10.448571 8.988788 8.973933 8.954888 9.326558 20 C 7.457243 5.390601 5.323473 4.957781 5.522373 21 C 8.461913 6.448792 6.579259 6.175054 6.811801 22 C 9.340765 7.523672 7.645669 7.375659 7.934665 23 C 9.330693 7.701071 7.673718 7.575815 7.993152 24 C 8.429832 6.842094 6.632055 6.627687 6.934188 25 C 7.451452 5.644019 5.374888 5.263169 5.619807 26 C 3.339094 2.533096 1.532037 2.553604 3.017682 27 C 3.731605 3.588878 2.548633 3.661933 3.725180 28 C 4.400998 4.735787 3.824215 4.803269 4.706215 29 C 4.735974 5.111017 4.369465 5.143648 5.113320 30 C 4.430881 4.434356 3.862900 4.421250 4.618233 31 C 3.741111 3.151753 2.570618 3.115943 3.588574 32 H 3.142642 4.481274 5.250694 6.679807 7.694184 33 H 1.080039 2.875032 3.625294 4.903608 5.963441 34 H 4.436828 2.671463 1.932329 2.492647 3.097408 35 H 4.930332 2.752563 2.174406 1.092245 2.156771 36 H 8.202263 5.793060 5.919762 4.971222 5.690273 37 H 8.715156 6.616306 6.877339 6.342096 7.081904 38 H 10.183528 8.389844 8.609380 8.305246 8.908640 39 H 8.666946 7.286587 6.964851 7.101009 7.279271 40 H 6.891749 5.146938 4.652286 4.641136 4.857243 41 H 3.999867 3.820617 2.745205 3.920225 3.910046 42 H 5.566103 6.158339 5.452741 6.193291 6.075494 43 H 5.091767 5.121138 4.709169 5.082495 5.307761 44 H 2.735625 1.089648 2.194299 2.817524 4.239560 45 H 3.310923 1.089422 2.185584 2.753706 4.206277 46 H 6.139672 4.254433 2.808757 2.177854 1.091695 47 H 6.885164 4.732600 3.529795 2.176458 1.092244 48 H 5.919224 4.264743 2.844974 2.182514 1.091920 16 17 18 19 20 16 C 0.000000 17 C 2.448010 0.000000 18 C 2.240449 1.372975 0.000000 19 C 7.762463 6.625807 5.714291 0.000000 20 C 3.609844 2.540744 1.473669 4.240693 0.000000 21 C 4.740514 3.033659 2.509509 3.725622 1.407181 22 C 5.998576 4.414213 3.783668 2.458238 2.431000 23 C 6.347566 5.219408 4.282843 1.431455 2.809239 24 C 5.561098 4.957047 3.775782 2.458181 2.431638 25 C 4.175068 3.775112 2.496069 3.726282 1.406670 26 C 3.891145 6.292215 5.803773 10.355113 6.815296 27 C 4.921430 7.305257 6.626048 10.617440 7.448273 28 C 6.170965 8.592358 7.976299 11.961875 8.829102 29 C 6.607210 9.035242 8.607965 13.001004 9.612954 30 C 5.882668 8.244132 7.998978 12.798280 9.139490 31 C 4.535649 6.880345 6.640283 11.543334 7.802311 32 H 6.836974 8.061336 7.164986 9.007968 7.262874 33 H 5.766682 7.678728 7.275491 11.356008 8.141028 34 H 2.464138 4.243174 3.226432 7.152577 3.834840 35 H 2.121956 4.277054 4.344605 9.827741 5.717354 36 H 3.506160 1.079520 2.215346 6.619789 2.943317 37 H 4.848666 2.744879 2.735383 4.589317 2.166216 38 H 6.884958 5.074469 4.655525 2.681711 3.412907 39 H 6.200332 5.895455 4.644032 2.682217 3.413719 40 H 3.797905 4.048860 2.698388 4.597924 2.155952 41 H 4.959002 7.225443 6.370740 9.872854 7.006186 42 H 7.670083 10.099626 9.683767 14.023375 10.684115 43 H 6.513658 8.787867 8.685964 13.681383 9.902525 44 H 3.382447 5.157065 5.013521 9.883237 6.129840 45 H 2.584328 3.983121 3.567872 8.130066 4.496990 46 H 2.784009 4.824959 4.232468 8.652808 5.141596 47 H 2.700294 4.493617 4.422446 9.497822 5.621445 48 H 3.449725 5.726697 5.436668 10.308894 6.570756 21 22 23 24 25 21 C 0.000000 22 C 1.387400 0.000000 23 C 2.417502 1.406752 0.000000 24 C 2.796521 2.433876 1.405445 0.000000 25 C 2.421155 2.796065 2.417142 1.388547 0.000000 26 C 8.096751 9.140672 9.092947 7.976710 6.762862 27 C 8.787378 9.699241 9.453640 8.225458 7.137178 28 C 10.171139 11.086081 10.819692 9.570995 8.504025 29 C 10.918791 11.934162 11.795312 10.601473 9.452096 30 C 10.380528 11.495075 11.518256 10.418522 9.180636 31 C 9.019287 10.155434 10.236659 9.187434 7.919494 32 H 8.069945 8.517408 8.217486 7.419586 6.910636 33 H 9.168011 10.133275 10.186724 9.274386 8.215310 34 H 5.176866 6.067598 5.901438 4.768552 3.577220 35 H 6.822478 8.094565 8.425630 7.566103 6.188823 36 H 2.932970 4.256996 5.285518 5.299449 4.301020 37 H 1.083985 2.133273 3.393970 3.880294 3.409112 38 H 2.147697 1.083971 2.162995 3.416163 3.880015 39 H 3.880704 3.416580 2.161985 1.084187 2.149123 40 H 3.402795 3.879003 3.398299 2.142418 1.082963 41 H 8.362102 9.158781 8.781065 7.501263 6.515872 42 H 11.996501 13.002210 12.836252 11.622508 10.493653 43 H 11.096864 12.264431 12.371986 11.318771 10.047401 44 H 7.106067 8.261204 8.565280 7.778588 6.542398 45 H 5.457424 6.547693 6.825500 6.087468 4.899715 46 H 6.496848 7.492498 7.382030 6.228167 4.993288 47 H 6.813823 7.979140 8.148651 7.190009 5.873090 48 H 7.875197 8.986080 8.997014 7.887249 6.599521 26 27 28 29 30 26 C 0.000000 27 C 1.399650 0.000000 28 C 2.414987 1.389142 0.000000 29 C 2.837458 2.436946 1.389050 0.000000 30 C 2.453290 2.794341 2.386558 1.394085 0.000000 31 C 1.399049 2.383688 2.725028 2.399651 1.388088 32 H 5.650888 5.599771 6.425237 7.223587 7.267532 33 H 3.197500 3.692209 4.109516 4.134498 3.692055 34 H 3.208988 3.634444 5.021287 5.902930 5.653685 35 H 2.774883 4.071161 5.023305 5.067162 4.094280 36 H 7.345252 8.380038 9.661491 10.072909 9.237091 37 H 8.403028 9.232125 10.600688 11.234595 10.573352 38 H 10.119952 10.723391 12.112084 12.930629 12.445670 39 H 8.194207 8.259501 9.554458 10.678416 10.636475 40 H 5.941183 6.200704 7.546215 8.543671 8.363785 41 H 2.152309 1.081525 2.147656 3.409315 3.875708 42 H 3.920778 3.412482 2.151190 1.083533 2.167084 43 H 3.419054 3.877391 3.384286 2.167064 1.083626 44 H 2.762622 4.000813 4.946736 5.020980 4.101415 45 H 3.476198 4.492853 5.723375 6.161920 5.468845 46 H 3.348696 3.724351 4.793543 5.465493 5.213737 47 H 4.023870 4.786349 5.687530 5.971402 5.375389 48 H 2.684171 3.254598 3.979900 4.251137 3.820916 31 32 33 34 35 31 C 0.000000 32 H 6.533406 0.000000 33 H 3.191470 4.172116 0.000000 34 H 4.446455 5.066799 5.013877 0.000000 35 H 2.816416 7.160030 4.797803 3.493873 0.000000 36 H 7.876853 8.874705 8.600665 5.285576 5.219916 37 H 9.191636 8.547675 9.351871 5.712898 6.836947 38 H 11.090923 9.288642 10.976688 7.094146 8.961336 39 H 9.479916 7.442698 9.541783 5.040501 8.102487 40 H 7.160057 6.515422 7.623273 2.775309 5.651031 41 H 3.373050 5.229810 4.231040 3.205247 4.565639 42 H 3.393633 8.002316 4.898922 6.956721 6.072861 43 H 2.138574 8.075269 4.211406 6.570923 4.552367 44 H 2.860150 5.177233 2.695590 3.647495 2.564867 45 H 4.142130 4.618628 3.797014 2.559769 3.048202 46 H 4.229872 7.487171 6.316765 2.681128 3.065257 47 H 4.391228 8.653107 6.872124 3.909641 2.511967 48 H 3.028469 7.931022 5.786813 3.766187 2.478408 36 37 38 39 40 36 H 0.000000 37 H 2.309730 0.000000 38 H 4.713593 2.455540 0.000000 39 H 6.313232 4.964454 4.312623 0.000000 40 H 4.775662 4.306577 4.962963 2.470367 0.000000 41 H 8.301633 8.916957 10.204467 7.432121 5.534745 42 H 11.132880 12.316883 14.003725 11.659773 9.565639 43 H 9.730829 11.205962 13.183520 11.590139 9.273007 44 H 6.049622 7.130147 9.072208 8.285273 6.096366 45 H 4.892064 5.582375 7.374007 6.642537 4.573942 46 H 5.832544 6.923309 8.512981 6.458544 4.124928 47 H 5.380260 6.987715 8.901313 7.615037 5.228716 48 H 6.719040 8.146784 9.970494 8.157364 5.771512 41 42 43 44 45 41 H 0.000000 42 H 4.293226 0.000000 43 H 4.958875 2.526435 0.000000 44 H 4.476830 6.020960 4.588674 0.000000 45 H 4.561431 7.220289 6.126215 1.768815 0.000000 46 H 3.605733 6.418882 6.026746 4.784562 4.436634 47 H 4.991133 6.883172 5.925466 4.915786 4.852959 48 H 3.646568 5.146376 4.492566 4.433398 4.763516 46 47 48 46 H 0.000000 47 H 1.774096 0.000000 48 H 1.774218 1.768919 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): 0.2280748 0.0714789 0.0644527 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 3103.4633826947 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.024322 0.009649 -0.015990 Rot= 1.000000 -0.000441 0.000646 -0.000319 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3662 150. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2433 2254. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44117771 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.000029083 0.000668057 -0.000252578 2 9 0.000181753 0.001478931 -0.000006318 3 9 -0.000379811 0.000077439 0.000145634 4 8 -0.000215990 0.000743925 -0.000740860 5 7 0.000971972 -0.000309518 0.001109254 6 7 -0.000298795 -0.001273742 0.000828880 7 7 -0.000363014 0.000510380 -0.000624916 8 7 0.000086440 0.000197956 0.000040991 9 7 -0.000131369 0.000337119 -0.000557964 10 6 -0.002432637 0.000198999 -0.001310857 11 6 0.001458354 0.000523209 0.000657900 12 6 0.001125681 -0.000294156 -0.000792786 13 6 -0.000648951 -0.000262629 -0.000212924 14 6 0.000044012 0.000067588 0.000701074 15 6 0.000154581 0.000043647 0.000373812 16 6 -0.000600356 -0.000579031 -0.000154046 17 6 0.000115365 -0.000166397 -0.000498491 18 6 0.000536389 -0.000073850 -0.000077321 19 6 0.000193294 -0.000640097 0.001126847 20 6 0.000255855 -0.000033681 -0.000003385 21 6 0.000376789 -0.000138821 -0.000658039 22 6 0.000503639 -0.000133979 -0.000551628 23 6 0.000224512 0.000086401 -0.000160685 24 6 -0.000605340 0.000152616 0.000564330 25 6 -0.000665888 0.000160483 0.000188436 26 6 -0.000372288 -0.000787369 -0.000391379 27 6 0.000025883 0.000238449 0.000341350 28 6 0.000308704 0.000082511 -0.000166944 29 6 0.000338626 -0.000260297 0.000014340 30 6 0.000004721 -0.000089098 0.000292295 31 6 0.000072433 0.000138700 -0.000043541 32 1 -0.000023408 -0.000030411 -0.000031629 33 1 0.000047352 0.000222626 -0.000393437 34 1 0.000268913 -0.000507974 0.001247107 35 1 0.000183153 -0.000483313 0.000317638 36 1 -0.000063667 -0.000089845 0.000136050 37 1 -0.000316211 0.000201165 0.000010851 38 1 0.000176843 -0.000099339 0.000230389 39 1 0.000169707 -0.000060260 0.000128919 40 1 -0.000082847 0.000166242 -0.000252489 41 1 0.000125280 -0.000112047 0.000086684 42 1 0.000086038 0.000041617 -0.000147068 43 1 -0.000229284 0.000121378 -0.000063585 44 1 -0.000610310 0.000677338 -0.000580828 45 1 0.000070170 -0.000171188 0.000370537 46 1 0.000250797 -0.000214959 -0.000092383 47 1 -0.000412955 -0.000368522 0.000089900 48 1 0.000066779 0.000043747 -0.000237134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432637 RMS 0.000497281 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 0.001792169 RMS 0.000465910 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= 5.74D-05 DEPred=-2.11D-04 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.94D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00197 0.00230 0.00240 0.00628 0.00654 Eigenvalues --- 0.00907 0.01103 0.01142 0.01237 0.01458 Eigenvalues --- 0.01600 0.01617 0.01654 0.01733 0.01738 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02116 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02396 Eigenvalues --- 0.02451 0.02490 0.02677 0.04118 0.04381 Eigenvalues --- 0.04653 0.05299 0.05361 0.05502 0.05565 Eigenvalues --- 0.05810 0.06577 0.07225 0.09627 0.12761 Eigenvalues --- 0.15566 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 0.16049 0.16739 Eigenvalues --- 0.17332 0.17810 0.20001 0.21904 0.22098 Eigenvalues --- 0.22294 0.22539 0.23169 0.23540 0.23624 Eigenvalues --- 0.23737 0.24361 0.24542 0.24659 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25264 0.26326 0.27246 0.28212 0.28883 Eigenvalues --- 0.29290 0.30635 0.32004 0.32986 0.34311 Eigenvalues --- 0.34415 0.34464 0.34529 0.34697 0.34961 Eigenvalues --- 0.35277 0.35357 0.35373 0.35390 0.35453 Eigenvalues --- 0.35477 0.35554 0.35763 0.35798 0.35918 Eigenvalues --- 0.35963 0.37558 0.40600 0.41127 0.41870 Eigenvalues --- 0.42342 0.42692 0.43407 0.44761 0.44975 Eigenvalues --- 0.45878 0.46054 0.46078 0.46369 0.46447 Eigenvalues --- 0.47223 0.47515 0.47726 0.48409 0.50402 Eigenvalues --- 0.51524 0.52573 0.52957 0.54088 0.58540 Eigenvalues --- 0.61141 0.63742 1.25378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.26333426D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41702 0.50543 0.07756 Iteration 1 RMS(Cart)= 0.04988053 RMS(Int)= 0.00052368 Iteration 2 RMS(Cart)= 0.00099956 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31568 -0.00043 0.00180 -0.00345 -0.00165 3.31403 R2 3.26229 0.00037 0.00085 -0.00087 -0.00001 3.26228 R3 2.57730 0.00020 0.00089 -0.00122 -0.00033 2.57697 R4 2.55659 -0.00040 -0.00264 0.00389 0.00125 2.55783 R5 2.67142 0.00001 -0.00176 0.00275 0.00099 2.67241 R6 1.84552 0.00128 0.00031 0.00062 0.00093 1.84645 R7 2.57497 -0.00115 0.00013 -0.00110 -0.00097 2.57399 R8 2.55188 0.00084 0.00157 -0.00179 -0.00022 2.55166 R9 2.74920 -0.00064 -0.00274 0.00372 0.00098 2.75018 R10 2.50361 0.00002 -0.00034 0.00053 0.00020 2.50381 R11 2.57776 -0.00021 -0.00024 0.00018 -0.00006 2.57770 R12 2.50670 -0.00176 -0.00212 0.00214 0.00002 2.50672 R13 2.46716 0.00000 -0.00107 0.00177 0.00070 2.46785 R14 2.62090 -0.00051 -0.00056 0.00052 -0.00003 2.62087 R15 2.20046 -0.00057 -0.00043 0.00050 0.00007 2.20054 R16 2.04365 -0.00004 0.00024 -0.00045 -0.00021 2.04344 R17 2.04098 0.00033 0.00070 -0.00078 -0.00008 2.04090 R18 2.95501 -0.00042 -0.00021 -0.00003 -0.00024 2.95477 R19 2.05914 0.00101 0.00120 -0.00091 0.00029 2.05943 R20 2.05871 0.00040 0.00098 -0.00117 -0.00019 2.05852 R21 2.97902 0.00016 -0.00128 0.00284 0.00157 2.98059 R22 2.89513 0.00024 0.00050 -0.00073 -0.00022 2.89491 R23 2.91518 0.00031 0.00028 -0.00002 0.00026 2.91544 R24 2.85650 -0.00071 -0.00127 0.00157 0.00030 2.85680 R25 2.06404 -0.00049 0.00060 -0.00134 -0.00074 2.06330 R26 2.06300 0.00031 0.00050 -0.00046 0.00004 2.06304 R27 2.06404 0.00055 0.00103 -0.00099 0.00004 2.06409 R28 2.06343 0.00024 0.00076 -0.00091 -0.00016 2.06327 R29 2.59455 0.00024 0.00025 -0.00030 -0.00005 2.59450 R30 2.04000 0.00016 0.00041 -0.00049 -0.00007 2.03992 R31 2.78483 0.00011 -0.00003 0.00021 0.00018 2.78501 R32 2.70506 0.00052 0.00066 -0.00055 0.00011 2.70517 R33 2.65919 -0.00040 -0.00054 0.00051 -0.00003 2.65915 R34 2.65822 -0.00067 -0.00063 0.00044 -0.00020 2.65803 R35 2.62181 0.00048 0.00016 0.00015 0.00031 2.62211 R36 2.04843 0.00035 0.00078 -0.00085 -0.00007 2.04836 R37 2.65838 -0.00056 -0.00042 0.00016 -0.00025 2.65812 R38 2.04841 0.00020 0.00055 -0.00066 -0.00011 2.04830 R39 2.65591 -0.00032 -0.00040 0.00034 -0.00006 2.65585 R40 2.62397 0.00051 0.00021 0.00009 0.00030 2.62427 R41 2.04882 0.00012 0.00048 -0.00063 -0.00015 2.04867 R42 2.04650 0.00024 0.00043 -0.00043 0.00000 2.04651 R43 2.64495 -0.00006 0.00011 -0.00027 -0.00016 2.64479 R44 2.64382 0.00074 -0.00005 0.00069 0.00065 2.64446 R45 2.62510 -0.00009 0.00041 -0.00075 -0.00034 2.62476 R46 2.04379 0.00019 0.00017 -0.00004 0.00013 2.04392 R47 2.62492 -0.00032 0.00029 -0.00072 -0.00043 2.62450 R48 2.63444 0.00030 0.00007 0.00016 0.00023 2.63466 R49 2.04758 0.00016 0.00044 -0.00052 -0.00008 2.04750 R50 2.62311 0.00002 -0.00003 0.00008 0.00006 2.62316 R51 2.04776 0.00026 0.00052 -0.00053 -0.00001 2.04775 A1 1.55990 -0.00048 -0.00118 0.00135 0.00017 1.56006 A2 1.85783 0.00074 0.00258 -0.00239 0.00019 1.85803 A3 1.90799 0.00072 -0.00058 0.00219 0.00161 1.90960 A4 2.11019 -0.00029 -0.00206 0.00262 0.00057 2.11075 A5 2.26459 -0.00042 0.00256 -0.00466 -0.00209 2.26249 A6 1.79082 -0.00168 -0.00018 -0.00261 -0.00278 1.78804 A7 1.78914 -0.00109 0.00035 -0.00277 -0.00242 1.78671 A8 1.96520 0.00006 -0.00022 0.00070 0.00048 1.96568 A9 2.00694 0.00177 0.00026 0.00288 0.00314 2.01008 A10 2.12393 -0.00089 0.00018 -0.00196 -0.00178 2.12215 A11 2.15228 -0.00087 -0.00043 -0.00093 -0.00136 2.15092 A12 1.92989 0.00028 0.00015 0.00030 0.00045 1.93034 A13 2.14456 0.00015 0.00018 0.00024 0.00042 2.14498 A14 2.20865 -0.00043 -0.00030 -0.00058 -0.00089 2.20777 A15 1.97400 0.00106 -0.00005 0.00190 0.00186 1.97586 A16 1.89692 -0.00040 0.00160 -0.00343 -0.00183 1.89508 A17 1.85753 -0.00034 -0.00087 0.00056 -0.00031 1.85722 A18 1.92513 -0.00036 -0.00143 0.00181 0.00038 1.92551 A19 1.91344 -0.00027 0.00071 -0.00155 -0.00084 1.91260 A20 1.89421 0.00029 0.00007 0.00062 0.00069 1.89490 A21 1.91843 0.00052 0.00148 -0.00291 -0.00142 1.91701 A22 1.92300 -0.00077 -0.00389 0.00540 0.00151 1.92451 A23 1.87059 -0.00027 0.00079 -0.00334 -0.00256 1.86803 A24 1.90708 -0.00007 -0.00042 0.00153 0.00111 1.90818 A25 1.91663 -0.00092 -0.00105 0.00051 -0.00054 1.91610 A26 1.92793 0.00152 0.00312 -0.00130 0.00182 1.92975 A27 1.94904 0.00039 -0.00075 0.00135 0.00061 1.94965 A28 1.93638 -0.00054 -0.00454 0.00677 0.00223 1.93861 A29 1.88061 0.00022 0.00272 -0.00305 -0.00033 1.88028 A30 1.91302 -0.00025 -0.00065 -0.00068 -0.00131 1.91171 A31 1.89669 -0.00009 0.00173 -0.00243 -0.00070 1.89599 A32 1.88635 0.00028 0.00174 -0.00231 -0.00057 1.88578 A33 1.92603 0.00014 -0.00057 0.00113 0.00056 1.92659 A34 1.92354 0.00008 0.00079 -0.00090 -0.00011 1.92343 A35 1.93224 -0.00001 -0.00010 0.00000 -0.00010 1.93214 A36 1.89630 -0.00009 0.00023 -0.00046 -0.00023 1.89607 A37 1.89690 -0.00012 -0.00067 0.00062 -0.00005 1.89685 A38 1.88791 -0.00001 0.00032 -0.00042 -0.00010 1.88781 A39 1.97890 0.00045 0.00086 -0.00103 -0.00015 1.97874 A40 2.13565 0.00063 -0.00094 0.00210 0.00118 2.13683 A41 2.16811 -0.00107 0.00030 -0.00152 -0.00120 2.16691 A42 1.93067 0.00035 0.00036 0.00003 0.00040 1.93107 A43 2.10430 -0.00014 0.00074 -0.00133 -0.00059 2.10370 A44 2.24793 -0.00021 -0.00107 0.00130 0.00023 2.24816 A45 1.99001 -0.00038 0.00021 -0.00111 -0.00090 1.98911 A46 2.08785 0.00009 -0.00070 0.00139 0.00070 2.08855 A47 2.20526 0.00029 0.00048 -0.00029 0.00019 2.20545 A48 2.11458 0.00023 0.00095 -0.00118 -0.00023 2.11434 A49 2.09634 0.00004 -0.00035 0.00071 0.00036 2.09670 A50 2.07227 -0.00027 -0.00060 0.00047 -0.00013 2.07214 A51 2.10996 0.00018 0.00033 -0.00022 0.00011 2.11007 A52 2.09892 -0.00023 -0.00063 0.00050 -0.00013 2.09879 A53 2.07418 0.00005 0.00029 -0.00027 0.00002 2.07420 A54 2.09107 0.00023 0.00079 -0.00087 -0.00008 2.09100 A55 2.09779 0.00013 0.00065 -0.00064 0.00002 2.09781 A56 2.09429 -0.00035 -0.00145 0.00151 0.00006 2.09435 A57 2.09474 0.00011 0.00049 -0.00053 -0.00004 2.09470 A58 2.09626 0.00043 0.00116 -0.00119 -0.00003 2.09623 A59 2.09218 -0.00054 -0.00165 0.00172 0.00007 2.09225 A60 2.09076 0.00039 0.00126 -0.00134 -0.00007 2.09069 A61 2.09427 -0.00038 -0.00145 0.00150 0.00005 2.09432 A62 2.09814 -0.00001 0.00019 -0.00016 0.00003 2.09817 A63 2.11009 0.00001 -0.00015 0.00025 0.00010 2.11019 A64 2.08428 -0.00019 -0.00091 0.00103 0.00012 2.08439 A65 2.08878 0.00018 0.00107 -0.00129 -0.00022 2.08855 A66 2.10657 -0.00171 -0.00038 -0.00206 -0.00244 2.10413 A67 2.13812 0.00179 0.00022 0.00224 0.00246 2.14057 A68 2.03849 -0.00009 0.00010 -0.00018 -0.00007 2.03842 A69 2.09413 0.00023 0.00054 -0.00056 -0.00002 2.09411 A70 2.09057 -0.00013 -0.00047 0.00051 0.00004 2.09061 A71 2.09848 -0.00010 -0.00007 0.00004 -0.00002 2.09846 A72 2.06804 0.00007 0.00106 -0.00152 -0.00045 2.06758 A73 2.07528 -0.00009 -0.00002 -0.00005 -0.00007 2.07520 A74 2.13987 0.00001 -0.00104 0.00157 0.00053 2.14040 A75 2.06081 0.00000 0.00062 -0.00103 -0.00041 2.06040 A76 2.10171 -0.00007 -0.00132 0.00195 0.00063 2.10234 A77 2.12066 0.00007 0.00070 -0.00092 -0.00022 2.12044 A78 2.08042 0.00017 0.00005 0.00023 0.00028 2.08069 A79 2.12050 -0.00003 0.00068 -0.00111 -0.00042 2.12008 A80 2.08227 -0.00014 -0.00073 0.00088 0.00015 2.08242 A81 2.07970 0.00100 0.00071 0.00034 0.00104 2.08074 A82 2.05084 -0.00068 -0.00045 -0.00030 -0.00075 2.05009 A83 2.15264 -0.00032 -0.00026 -0.00003 -0.00029 2.15234 A84 3.13364 0.00064 0.00616 0.00167 0.00783 3.14147 A85 3.14695 -0.00030 -0.00482 0.00290 -0.00191 3.14503 D1 0.00657 -0.00024 -0.00525 0.00425 -0.00100 0.00558 D2 3.11464 -0.00017 0.00408 -0.01019 -0.00612 3.10852 D3 0.00166 0.00021 0.00355 -0.00180 0.00175 0.00341 D4 -3.11654 0.00009 0.00238 -0.00190 0.00049 -3.11605 D5 1.25965 0.00006 -0.02659 0.03820 0.01160 1.27125 D6 -0.84297 0.00031 -0.02454 0.03473 0.01018 -0.83278 D7 -2.94135 -0.00092 -0.02656 0.03523 0.00867 -2.93268 D8 0.00082 0.00006 0.00133 -0.00163 -0.00030 0.00052 D9 3.11427 0.00010 -0.00100 0.00362 0.00262 3.11689 D10 -0.00213 -0.00004 -0.00074 0.00065 -0.00010 -0.00222 D11 -3.13038 -0.00007 -0.00308 0.00422 0.00114 -3.12924 D12 -3.11231 -0.00010 0.00198 -0.00539 -0.00341 -3.11572 D13 0.04262 -0.00013 -0.00036 -0.00181 -0.00217 0.04045 D14 -1.55799 -0.00004 -0.00652 0.01098 0.00446 -1.55353 D15 2.58103 0.00000 -0.00582 0.00986 0.00404 2.58507 D16 0.54404 0.00004 -0.00624 0.01056 0.00432 0.54835 D17 1.54906 0.00004 -0.00948 0.01759 0.00811 1.55717 D18 -0.59511 0.00007 -0.00878 0.01647 0.00769 -0.58742 D19 -2.63210 0.00011 -0.00920 0.01717 0.00797 -2.62413 D20 0.00073 -0.00005 -0.00155 0.00216 0.00061 0.00134 D21 3.13332 0.00002 -0.00021 0.00063 0.00041 3.13373 D22 -0.00196 0.00003 0.00113 -0.00179 -0.00067 -0.00262 D23 -3.13438 -0.00004 -0.00024 -0.00023 -0.00047 -3.13485 D24 0.00238 0.00001 -0.00019 0.00061 0.00043 0.00280 D25 3.13002 0.00004 0.00226 -0.00311 -0.00085 3.12917 D26 -0.01294 0.00020 0.00543 -0.00548 -0.00006 -0.01300 D27 -3.12028 0.00009 -0.00408 0.00919 0.00511 -3.11517 D28 0.01446 -0.00004 -0.00264 0.00410 0.00146 0.01592 D29 -3.13842 -0.00008 -0.00300 0.00340 0.00041 -3.13802 D30 0.94335 0.00004 -0.01259 0.01258 -0.00001 0.94334 D31 3.05556 -0.00063 -0.01672 0.01838 0.00166 3.05722 D32 -1.11046 0.00061 -0.01380 0.01808 0.00427 -1.10618 D33 3.07178 0.00000 -0.01159 0.01080 -0.00079 3.07098 D34 -1.09920 -0.00067 -0.01572 0.01660 0.00088 -1.09832 D35 1.01797 0.00057 -0.01281 0.01630 0.00349 1.02146 D36 -1.12653 -0.00003 -0.01195 0.01172 -0.00023 -1.12676 D37 0.98568 -0.00071 -0.01608 0.01752 0.00144 0.98712 D38 3.10285 0.00054 -0.01316 0.01721 0.00405 3.10690 D39 -1.05682 0.00005 0.00244 -0.02728 -0.02484 -1.08167 D40 1.08295 -0.00038 -0.00213 -0.02236 -0.02450 1.05845 D41 -3.13850 -0.00021 -0.00097 -0.02316 -0.02413 3.12056 D42 3.11693 -0.00006 0.00330 -0.02804 -0.02473 3.09219 D43 -1.02648 -0.00049 -0.00127 -0.02311 -0.02439 -1.05087 D44 1.03526 -0.00032 -0.00011 -0.02392 -0.02402 1.01124 D45 1.00662 0.00017 0.00291 -0.02885 -0.02593 0.98069 D46 -3.13679 -0.00026 -0.00167 -0.02392 -0.02559 3.12081 D47 -1.07505 -0.00009 -0.00050 -0.02472 -0.02522 -1.10027 D48 -0.05712 0.00059 0.03153 0.02471 0.05623 -0.00088 D49 3.08899 0.00111 0.03869 0.02497 0.06365 -3.13055 D50 2.02623 0.00054 0.03318 0.01955 0.05273 2.07896 D51 -1.11085 0.00106 0.04034 0.01980 0.06015 -1.05071 D52 -2.15235 0.00082 0.03397 0.02095 0.05492 -2.09743 D53 0.99375 0.00134 0.04113 0.02121 0.06234 1.05609 D54 1.01696 -0.00040 -0.00613 0.00614 0.00001 1.01698 D55 3.11139 -0.00037 -0.00570 0.00572 0.00002 3.11141 D56 -1.08384 -0.00033 -0.00485 0.00462 -0.00023 -1.08407 D57 -1.13612 0.00020 0.00063 -0.00294 -0.00232 -1.13844 D58 0.95831 0.00023 0.00106 -0.00337 -0.00231 0.95600 D59 3.04627 0.00026 0.00190 -0.00447 -0.00257 3.04370 D60 3.08909 0.00006 -0.00212 0.00164 -0.00047 3.08861 D61 -1.09967 0.00009 -0.00168 0.00122 -0.00047 -1.10014 D62 0.98828 0.00012 -0.00084 0.00012 -0.00072 0.98756 D63 2.38513 -0.00008 -0.00058 -0.00554 -0.00611 2.37901 D64 -0.79369 0.00003 0.00977 -0.02154 -0.01177 -0.80546 D65 -1.73754 -0.00013 -0.00506 0.00033 -0.00473 -1.74227 D66 1.36683 -0.00002 0.00529 -0.01567 -0.01038 1.35645 D67 0.32688 -0.00021 -0.00233 -0.00431 -0.00664 0.32024 D68 -2.85194 -0.00010 0.00802 -0.02031 -0.01229 -2.86423 D69 -0.00918 -0.00015 -0.00138 -0.00080 -0.00218 -0.01136 D70 -3.13859 -0.00011 -0.00099 -0.00006 -0.00105 -3.13963 D71 3.10657 -0.00001 -0.00006 -0.00074 -0.00079 3.10578 D72 -0.02284 0.00002 0.00033 0.00000 0.00034 -0.02250 D73 2.87954 0.00002 0.00335 -0.00481 -0.00146 2.87808 D74 -0.26384 0.00002 0.00286 -0.00424 -0.00138 -0.26522 D75 -0.27486 -0.00002 0.00294 -0.00560 -0.00266 -0.27752 D76 2.86495 -0.00003 0.00245 -0.00503 -0.00259 2.86237 D77 3.13047 -0.00001 -0.00115 0.00156 0.00041 3.13089 D78 -0.02828 -0.00003 -0.00174 0.00215 0.00041 -0.02787 D79 -0.00936 -0.00001 -0.00066 0.00100 0.00034 -0.00902 D80 3.11507 -0.00002 -0.00126 0.00159 0.00034 3.11541 D81 -3.13354 0.00002 0.00122 -0.00162 -0.00040 -3.13394 D82 -0.00204 0.00005 0.00235 -0.00284 -0.00049 -0.00253 D83 0.00631 0.00001 0.00074 -0.00107 -0.00033 0.00598 D84 3.13781 0.00005 0.00187 -0.00229 -0.00042 3.13740 D85 0.00616 -0.00001 -0.00009 0.00002 -0.00007 0.00609 D86 3.13888 -0.00001 -0.00008 -0.00005 -0.00014 3.13875 D87 -3.11851 0.00001 0.00050 -0.00057 -0.00007 -3.11858 D88 0.01421 0.00001 0.00051 -0.00064 -0.00013 0.01408 D89 3.13892 0.00001 0.00096 -0.00140 -0.00043 3.13849 D90 0.00021 0.00002 0.00079 -0.00101 -0.00022 -0.00001 D91 0.00618 0.00001 0.00094 -0.00131 -0.00037 0.00581 D92 -3.13253 0.00002 0.00077 -0.00092 -0.00015 -3.13269 D93 3.14127 -0.00001 -0.00089 0.00133 0.00045 -3.14147 D94 0.00390 -0.00003 -0.00138 0.00173 0.00035 0.00425 D95 -0.00321 -0.00001 -0.00072 0.00095 0.00023 -0.00298 D96 -3.14058 -0.00003 -0.00120 0.00134 0.00014 -3.14044 D97 -0.00012 0.00000 -0.00005 0.00010 0.00005 -0.00007 D98 -3.13159 -0.00003 -0.00118 0.00131 0.00013 -3.13146 D99 3.13724 0.00002 0.00043 -0.00029 0.00014 3.13738 D100 0.00577 -0.00001 -0.00069 0.00092 0.00022 0.00599 D101 -3.13163 0.00010 0.00241 -0.00017 0.00223 -3.12940 D102 0.00946 0.00026 0.00195 0.00285 0.00479 0.01425 D103 0.00570 -0.00038 -0.00435 -0.00041 -0.00476 0.00094 D104 -3.13639 -0.00023 -0.00481 0.00261 -0.00219 -3.13859 D105 -0.01322 0.00056 0.00139 0.00325 0.00463 -0.00859 D106 3.13211 -0.00017 -0.00324 0.00070 -0.00256 3.12956 D107 3.13271 0.00106 0.00829 0.00350 0.01179 -3.13868 D108 -0.00513 0.00034 0.00366 0.00095 0.00460 -0.00053 D109 3.13879 0.00017 0.00196 -0.00019 0.00177 3.14057 D110 -0.00257 0.00016 0.00218 -0.00051 0.00166 -0.00090 D111 -0.00229 0.00001 0.00242 -0.00322 -0.00080 -0.00310 D112 3.13953 0.00000 0.00264 -0.00355 -0.00091 3.13862 D113 3.14027 0.00013 0.00122 0.00059 0.00181 -3.14110 D114 0.00125 -0.00008 -0.00087 0.00027 -0.00060 0.00065 D115 -0.00155 0.00014 0.00101 0.00091 0.00192 0.00037 D116 -3.14058 -0.00007 -0.00109 0.00060 -0.00049 -3.14107 D117 0.00224 -0.00020 -0.00179 -0.00038 -0.00217 0.00007 D118 -3.13703 -0.00035 -0.00273 -0.00130 -0.00403 -3.14106 D119 3.14124 0.00002 0.00034 -0.00006 0.00027 3.14151 D120 0.00196 -0.00013 -0.00061 -0.00097 -0.00159 0.00037 D121 -3.13674 -0.00076 -0.00514 -0.00307 -0.00821 3.13823 D122 0.00116 -0.00005 -0.00058 -0.00056 -0.00114 0.00002 D123 0.00258 -0.00062 -0.00422 -0.00218 -0.00639 -0.00381 D124 3.14049 0.00010 0.00034 0.00034 0.00068 3.14117 Item Value Threshold Converged? Maximum Force 0.001792 0.000002 NO RMS Force 0.000466 0.000001 NO Maximum Displacement 0.291795 0.000006 NO RMS Displacement 0.050132 0.000004 NO Predicted change in Energy=-2.211065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981512 7.951337 6.712481 2 9 0 -1.983408 10.839815 2.780762 3 9 0 2.390872 9.310060 -0.072105 4 8 0 1.104289 8.445519 4.484831 5 7 0 1.116634 11.271072 5.062942 6 7 0 2.153935 11.015222 5.907844 7 7 0 2.668717 12.731567 4.514064 8 7 0 -0.487295 7.369887 6.515196 9 7 0 3.759048 4.151990 12.012476 10 6 0 3.053354 11.914395 5.536291 11 6 0 1.446354 12.292805 4.244035 12 6 0 -0.099250 10.472565 5.107727 13 6 0 -0.043995 9.213491 4.182244 14 6 0 -1.348444 8.352422 4.393706 15 6 0 -1.383728 7.129758 3.453475 16 6 0 -1.468299 7.890557 5.828181 17 6 0 -2.194331 7.235532 8.071954 18 6 0 -0.870210 7.000018 7.795852 19 6 0 2.976366 4.638141 11.300392 20 6 0 0.119069 6.398857 8.707944 21 6 0 -0.130062 6.300749 10.089399 22 6 0 0.799596 5.722361 10.941768 23 6 0 2.012406 5.232266 10.424588 24 6 0 2.276979 5.330512 9.047804 25 6 0 1.337245 5.908220 8.204207 26 6 0 0.081151 9.650393 2.719292 27 6 0 1.193412 9.275000 1.957232 28 6 0 1.301741 9.689917 0.636124 29 6 0 0.339199 10.476535 0.016786 30 6 0 -0.775064 10.858105 0.762862 31 6 0 -0.881026 10.442739 2.083133 32 1 0 4.015461 11.988370 6.024324 33 1 0 0.775202 12.682757 3.493111 34 1 0 0.929723 8.013087 5.343465 35 1 0 -2.206950 8.989036 4.170471 36 1 0 -2.747392 7.014621 8.972288 37 1 0 -1.050060 6.692755 10.507583 38 1 0 0.597062 5.655081 12.004465 39 1 0 3.210632 4.952449 8.646990 40 1 0 1.539128 5.974380 7.142285 41 1 0 1.965351 8.660282 2.400038 42 1 0 0.459397 10.779719 -1.016454 43 1 0 -1.559637 11.470898 0.334886 44 1 0 -0.941742 11.107167 4.833579 45 1 0 -0.223639 10.159162 6.143547 46 1 0 -0.507009 6.499786 3.615785 47 1 0 -2.280460 6.535112 3.641402 48 1 0 -1.398171 7.446543 2.408705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.979752 0.000000 3 F 8.760094 5.441813 0.000000 4 O 4.679787 4.262673 4.813356 0.000000 5 N 5.525977 3.873575 5.642513 2.884115 0.000000 6 N 6.033875 5.189125 6.222821 3.119311 1.362099 7 N 7.720668 5.312751 5.728599 4.562729 2.200744 8 N 2.568681 5.312698 7.445849 2.795086 4.461040 9 N 9.378706 12.764300 13.210401 9.063529 10.293673 10 C 7.314975 5.840945 6.218967 4.115523 2.094949 11 C 6.674396 4.001951 5.330849 3.869962 1.350282 12 C 4.152019 3.016570 5.863684 2.438323 1.455332 13 C 4.077271 2.893166 4.902794 1.414176 2.521176 14 C 2.864350 3.031813 5.902798 2.456189 3.878531 15 C 3.721428 3.817943 5.606340 2.997524 5.098301 16 C 1.753709 4.272028 7.191771 2.954789 4.323812 17 C 1.726324 6.405627 9.573581 5.021195 6.025132 18 C 2.556617 6.413609 8.824721 4.117156 5.445939 19 C 8.217207 11.646640 12.308669 8.028242 9.293017 20 C 4.000708 7.698961 9.524992 4.795223 6.166009 21 C 4.717921 8.800806 10.893449 6.126568 7.177997 22 C 6.095242 10.026738 11.692269 7.014304 8.090075 23 C 6.790603 10.287819 11.267307 6.813984 8.125075 24 C 6.322514 9.369052 9.951006 5.647936 7.246777 25 C 5.005120 8.047429 9.009994 4.508426 6.219035 26 C 5.311521 2.383465 3.639030 2.369739 3.031752 27 C 6.464864 3.635799 2.356554 2.661718 3.692646 28 C 7.634856 4.088269 1.353546 4.049699 4.704363 29 C 7.888985 3.628504 2.361764 4.967275 5.167145 30 C 6.979662 2.352095 3.621707 4.817219 4.715904 31 C 5.661272 1.363673 4.078397 3.701151 3.681853 32 H 8.107331 6.915656 6.854128 4.837019 3.137191 33 H 6.845698 3.393200 5.166840 4.364172 2.138645 34 H 4.144366 4.800434 5.757213 0.977099 3.275377 35 H 2.852820 2.325220 6.264382 3.370242 4.129213 36 H 2.457433 7.317839 10.652317 6.084421 6.952055 37 H 4.440420 8.818901 11.428916 6.632265 7.436375 38 H 6.788525 10.891142 12.744417 8.036710 8.943939 39 H 7.146908 9.800600 9.781789 5.827673 7.560107 40 H 4.952704 7.423180 7.993727 3.654815 5.705885 41 H 6.600851 4.526369 2.591287 2.265815 3.824605 42 H 8.920540 4.515502 2.604283 6.010700 6.134529 43 H 7.421776 2.561281 4.521214 5.785453 5.436623 44 H 4.201214 2.317456 6.196906 3.375239 2.077591 45 H 3.578273 3.855957 6.796394 2.729707 2.049484 46 H 4.221338 4.659707 5.467713 2.671591 5.243630 47 H 3.453794 4.399933 6.581172 3.977128 5.999195 48 H 4.613488 3.463413 4.897342 3.401552 5.291147 6 7 8 9 10 6 N 0.000000 7 N 2.270123 0.000000 8 N 4.542405 6.535484 0.000000 9 N 9.324531 11.446577 7.655480 0.000000 10 C 1.324960 1.364061 5.843544 10.133800 0.000000 11 C 2.213854 1.326499 5.756066 11.487824 2.096562 12 C 2.451837 3.621762 3.429018 10.124806 3.493058 13 C 3.324880 4.454859 3.006336 10.069481 4.326880 14 C 4.652932 5.943818 2.491521 10.088397 5.776589 15 C 5.799640 6.994814 3.199280 10.419776 6.849713 16 C 4.784398 6.502091 1.305932 8.918943 6.059853 17 C 6.154417 8.155624 2.314199 7.776803 7.473924 18 C 5.369534 7.492982 1.386905 6.879042 6.682146 19 C 8.391850 10.566571 6.508262 1.164473 9.283031 20 C 5.769928 8.012025 2.473604 5.405348 7.006467 21 C 6.702858 8.959517 3.747745 4.841546 7.897972 22 C 7.428931 9.692159 4.895403 3.517220 8.522904 23 C 7.339182 9.571027 5.108940 2.595986 8.344452 24 C 6.495415 8.688145 4.267828 3.517772 7.502066 25 C 5.658775 7.870707 2.884124 4.842767 6.792418 26 C 4.040552 4.405716 4.464609 11.407131 4.679229 27 C 4.422478 4.545521 5.218168 11.573057 4.820316 28 C 5.502154 5.114555 6.568613 12.889079 5.659336 29 C 6.187731 5.544126 7.250082 13.985414 6.316567 30 C 5.922378 5.425956 6.733486 13.859436 6.209521 31 C 4.916008 4.873277 5.407461 12.637075 5.437777 32 H 2.103773 2.155677 6.468860 9.865726 1.081340 33 H 3.242301 2.151773 6.241273 12.420021 3.155146 34 H 3.290902 5.096671 1.947973 8.209072 4.446031 35 H 5.112848 6.156031 3.328151 10.976665 6.172033 36 H 7.029839 9.049501 3.357314 7.731182 8.334418 37 H 7.078624 9.285409 4.088321 5.643378 8.295618 38 H 8.265818 10.510685 5.852218 3.501072 9.330040 39 H 6.736226 8.825498 4.905426 3.502569 7.626917 40 H 5.226082 7.337785 2.539108 5.654017 6.336867 41 H 4.229186 4.641033 4.961363 10.767591 4.648557 42 H 7.132519 6.267171 8.321595 14.985576 7.138247 43 H 6.712385 6.077318 7.494294 14.772303 6.966419 44 H 3.278066 3.971924 4.123303 11.045745 4.135966 45 H 2.537963 4.199786 2.826250 9.294742 3.766735 46 H 5.720430 7.051754 3.027219 9.706483 6.758884 47 H 6.698657 7.978217 3.488694 10.593857 7.808768 48 H 6.131631 6.993110 4.206999 11.387862 7.039856 11 12 13 14 15 11 C 0.000000 12 C 2.539316 0.000000 13 C 3.421569 1.563599 0.000000 14 C 4.833209 2.562288 1.577258 0.000000 15 C 5.940657 3.944718 2.582234 1.542785 0.000000 16 C 5.512215 3.010003 2.547137 1.511755 2.495034 17 C 7.313245 4.863578 4.864782 3.936048 4.690267 18 C 6.781996 4.458585 4.317436 3.692195 4.374559 19 C 10.522690 9.047045 8.984678 8.955567 9.316259 20 C 7.511777 5.440986 5.332046 4.958090 5.513806 21 C 8.518105 6.497850 6.586801 6.175333 6.804000 22 C 9.404715 7.576833 7.654463 7.376206 7.926046 23 C 9.400578 7.758147 7.684126 7.576425 7.983146 24 C 8.499392 6.900100 6.643652 6.628443 6.923480 25 C 7.513840 5.699557 5.385983 5.263740 5.609394 26 C 3.342299 2.532417 1.531919 2.555804 3.006410 27 C 3.794811 3.609814 2.546692 3.639861 3.671847 28 C 4.451175 4.750847 3.822689 4.788715 4.658715 29 C 4.732258 5.109788 4.369572 5.149507 5.097080 30 C 4.371684 4.413980 3.864116 4.448623 4.637936 31 C 3.675451 3.124138 2.572536 3.150660 3.620276 32 H 3.140449 4.479805 5.250941 6.682103 7.704973 33 H 1.079998 2.873430 3.630675 4.906399 5.958050 34 H 4.448780 2.676451 1.933269 2.491432 3.115186 35 H 4.926148 2.742573 2.174602 1.091853 2.156082 36 H 8.234265 5.822789 5.923505 4.970934 5.685959 37 H 8.764969 6.659539 6.883036 6.342162 7.075503 38 H 10.247192 8.441445 8.617445 8.305678 8.900428 39 H 8.739537 7.345296 6.977322 7.101789 7.267834 40 H 6.952047 5.201671 4.664757 4.641965 4.846164 41 H 4.106691 3.857270 2.742220 3.879527 3.829957 42 H 5.562037 6.157274 5.452792 6.199185 6.058019 43 H 4.999296 5.090129 4.711181 5.122843 5.348088 44 H 2.730623 1.089803 2.194584 2.819134 4.233181 45 H 3.308996 1.089320 2.184783 2.755257 4.214212 46 H 6.145681 4.263230 2.810596 2.178401 1.091716 47 H 6.885008 4.734061 3.531006 2.176518 1.092268 48 H 5.911515 4.257784 2.846285 2.182503 1.091836 16 17 18 19 20 16 C 0.000000 17 C 2.447590 0.000000 18 C 2.241093 1.372951 0.000000 19 C 7.763913 6.626112 5.714579 0.000000 20 C 3.610809 2.540930 1.473764 4.240879 0.000000 21 C 4.740923 3.033992 2.509413 3.725676 1.407163 22 C 5.999433 4.414648 3.783841 2.458144 2.431200 23 C 6.348919 5.219636 4.283069 1.431515 2.809364 24 C 5.562995 4.957217 3.776167 2.458185 2.431757 25 C 4.176869 3.775086 2.496324 3.726417 1.406567 26 C 3.893971 6.297647 5.805260 10.350856 6.814535 27 C 4.897513 7.281899 6.597239 10.581778 7.416100 28 C 6.153720 8.575435 7.950763 11.918533 8.796821 29 C 6.612612 9.044811 8.605969 12.975410 9.602716 30 C 5.911377 8.280107 8.022272 12.798466 9.154709 31 C 4.569892 6.919315 6.669903 11.555549 7.825682 32 H 6.848516 8.083549 7.203593 9.107276 7.323001 33 H 5.783687 7.710784 7.315360 11.424300 8.192216 34 H 2.449586 4.220065 3.206286 7.145907 3.818720 35 H 2.121382 4.277441 4.345854 9.830199 5.719095 36 H 3.505532 1.079482 2.215407 6.620358 2.943746 37 H 4.848346 2.745224 2.735003 4.589345 2.166088 38 H 6.885459 5.074874 4.655552 2.681598 3.413023 39 H 6.202463 5.895486 4.644378 2.682204 3.413733 40 H 3.800424 4.048889 2.698888 4.597939 2.155931 41 H 4.912698 7.176594 6.317571 9.819169 6.950719 42 H 7.675435 10.109534 9.680430 13.991384 10.671068 43 H 6.557704 8.843268 8.725256 13.693218 9.932359 44 H 3.407797 5.200539 5.064470 9.950856 6.189040 45 H 2.606761 4.018705 3.623307 8.204557 4.564370 46 H 2.784424 4.821392 4.225531 8.640186 5.131496 47 H 2.697932 4.486401 4.411847 9.481184 5.607687 48 H 3.448895 5.722830 5.431342 10.299795 6.563541 21 22 23 24 25 21 C 0.000000 22 C 1.387563 0.000000 23 C 2.417473 1.406618 0.000000 24 C 2.796449 2.433785 1.405413 0.000000 25 C 2.420954 2.796043 2.417199 1.388706 0.000000 26 C 8.098346 9.140827 9.089620 7.970765 6.757657 27 C 8.759560 9.669448 9.418629 8.185922 7.097928 28 C 10.144009 11.054408 10.779134 9.524277 8.460400 29 C 10.913979 11.923480 11.773883 10.573355 9.428651 30 C 10.400472 11.509368 11.522544 10.416790 9.183508 31 C 9.045459 10.177519 10.251871 9.198614 7.934112 32 H 8.127683 8.589873 8.307797 7.516037 6.992349 33 H 9.222828 10.194617 10.251140 9.336245 8.270712 34 H 5.155496 6.050236 5.892621 4.767959 3.574966 35 H 6.824518 8.096971 8.427945 7.568275 6.190619 36 H 2.933934 4.257924 5.285985 5.299645 4.300969 37 H 1.083948 2.133403 3.393908 3.880187 3.408851 38 H 2.147807 1.083914 2.162864 3.416037 3.879937 39 H 3.880553 3.416411 2.161920 1.084108 2.149217 40 H 3.402674 3.878981 3.398270 2.142426 1.082964 41 H 8.311705 9.107773 8.726220 7.441591 6.454203 42 H 11.989521 12.988136 12.809509 11.588216 10.465309 43 H 11.132145 12.292990 12.388790 11.328676 10.062878 44 H 7.168272 8.326967 8.631387 7.841531 6.601815 45 H 5.519588 6.614766 6.899385 6.164710 4.975257 46 H 6.487633 7.482088 7.369794 6.214871 4.980446 47 H 6.801162 7.965090 8.132510 7.172900 5.856617 48 H 7.868545 8.978650 8.988294 7.877940 6.590658 26 27 28 29 30 26 C 0.000000 27 C 1.399564 0.000000 28 C 2.414744 1.388962 0.000000 29 C 2.837717 2.436944 1.388825 0.000000 30 C 2.453424 2.794215 2.386178 1.394205 0.000000 31 C 1.399391 2.383853 2.724893 2.399975 1.388118 32 H 5.645190 5.645136 6.455993 7.203545 7.204832 33 H 3.205579 3.761201 4.170936 4.140333 3.631382 34 H 3.207356 3.623331 5.010909 5.898373 5.655294 35 H 2.789036 4.067267 5.029289 5.093980 4.141922 36 H 7.351729 8.357647 9.645948 10.085282 9.276698 37 H 8.407422 9.209216 10.581099 11.238499 10.601196 38 H 10.121419 10.696090 12.083693 12.923519 12.463058 39 H 8.185471 8.216233 9.500601 10.641479 10.626477 40 H 5.933097 6.156167 7.496112 8.513634 8.360819 41 H 2.152314 1.081594 2.147537 3.409257 3.875648 42 H 3.921000 3.412589 2.151331 1.083491 2.167026 43 H 3.419329 3.877274 3.383802 2.166915 1.083620 44 H 2.763822 4.023567 4.965928 5.023943 4.081734 45 H 3.475237 4.507218 5.733994 6.160740 5.453840 46 H 3.328056 3.652950 4.725134 5.429861 5.215934 47 H 4.016525 4.734048 5.640625 5.961147 5.407447 48 H 2.672417 3.203652 3.932466 4.233271 3.838727 31 32 33 34 35 31 C 0.000000 32 H 6.472831 0.000000 33 H 3.122308 4.169951 0.000000 34 H 4.451043 5.078210 5.025287 0.000000 35 H 2.868503 7.152004 4.795375 3.488137 0.000000 36 H 7.918067 8.897463 8.634687 5.261793 5.219946 37 H 9.222924 8.590847 9.402901 5.686030 6.838880 38 H 11.114821 9.357247 11.039163 7.073880 8.963771 39 H 9.485208 7.551841 9.604762 5.048101 8.104532 40 H 7.170663 6.599253 7.674789 2.786298 5.652692 41 H 3.373343 5.330531 4.334925 3.186715 4.544294 42 H 3.393777 7.979911 4.904841 6.951549 6.100832 43 H 2.138689 7.982430 4.110287 6.575654 4.614149 44 H 2.830213 5.173804 2.688352 3.651807 2.554788 45 H 4.123050 4.618461 3.793551 2.564373 3.032449 46 H 4.246856 7.508551 6.315714 2.709088 3.064937 47 H 4.433528 8.663426 6.866776 3.922589 2.511386 48 H 3.057880 7.937776 5.772125 3.788519 2.477343 36 37 38 39 40 36 H 0.000000 37 H 2.311204 0.000000 38 H 4.714639 2.455694 0.000000 39 H 6.313194 4.964269 4.312433 0.000000 40 H 4.775486 4.306412 4.962885 2.470304 0.000000 41 H 8.253038 8.871086 10.156203 7.370424 5.466686 42 H 11.146050 12.320112 13.993755 11.615012 9.530065 43 H 9.791521 11.250515 13.215678 11.590371 9.281958 44 H 6.094113 7.189791 9.138641 8.346548 6.150638 45 H 4.925367 5.634160 7.437113 6.720959 4.649433 46 H 5.828936 6.915853 8.503085 6.444232 4.110831 47 H 5.372737 6.977333 8.887936 7.596895 5.211512 48 H 6.714728 8.141327 9.963377 8.147254 5.762097 41 42 43 44 45 41 H 0.000000 42 H 4.293289 0.000000 43 H 4.958826 2.525934 0.000000 44 H 4.512268 6.024392 4.555473 0.000000 45 H 4.588266 7.219228 6.102958 1.769295 0.000000 46 H 3.501193 6.380392 6.048494 4.785392 4.456558 47 H 4.907571 6.871618 5.984532 4.910921 4.860554 48 H 3.575824 5.127605 4.530147 4.414579 4.763074 46 47 48 46 H 0.000000 47 H 1.773988 0.000000 48 H 1.774136 1.768808 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): 0.2265126 0.0710403 0.0646365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.4068202642 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.046275 -0.002368 0.006939 Rot= 0.999999 0.000135 -0.000698 0.001052 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3706 3615. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3706 3615. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -1795.44133163 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000209820 0.000569299 -0.000190831 2 9 -0.000452420 -0.000072581 0.000292609 3 9 -0.000707090 0.000246100 0.000333223 4 8 -0.000845054 0.000649004 -0.000511581 5 7 -0.000264530 -0.000968790 0.000750543 6 7 -0.000018630 -0.000419387 0.000080945 7 7 -0.000641730 -0.000294307 -0.000230816 8 7 0.000128043 0.000537721 0.000215822 9 7 -0.000426334 0.000375817 -0.000395099 10 6 -0.000977047 0.000273377 -0.000524494 11 6 0.001215706 0.000750819 0.000512774 12 6 0.000799329 -0.000199457 -0.000337970 13 6 0.000363057 0.000198406 0.000010313 14 6 0.000644276 0.000228168 0.000107764 15 6 0.000066771 0.000062328 0.000329783 16 6 -0.000197547 -0.000501775 -0.000080262 17 6 0.000060788 -0.000026992 -0.000340175 18 6 0.000339352 -0.000042529 -0.000303766 19 6 0.000698295 -0.000682560 0.000692240 20 6 0.000206058 -0.000012217 0.000028954 21 6 0.000405089 -0.000165556 -0.000579937 22 6 0.000338862 -0.000043198 -0.000707768 23 6 0.000071371 0.000064119 0.000121079 24 6 -0.000690186 0.000206407 0.000505281 25 6 -0.000521457 0.000102532 0.000175992 26 6 -0.000208290 -0.000016153 -0.000342209 27 6 -0.000145477 -0.000079763 -0.000024399 28 6 0.000747182 -0.000194680 -0.000500927 29 6 0.000143974 -0.000137713 0.000077079 30 6 0.000106121 -0.000140330 0.000197733 31 6 0.000256154 -0.000033825 -0.000057099 32 1 0.000114860 0.000018260 0.000024008 33 1 0.000008782 0.000199820 -0.000366054 34 1 0.000382382 -0.000862357 0.000856735 35 1 -0.000376288 0.000490913 -0.000294728 36 1 -0.000066591 -0.000080122 0.000184901 37 1 -0.000327860 0.000215962 0.000031157 38 1 0.000159506 -0.000099274 0.000259286 39 1 0.000209113 -0.000081572 0.000105352 40 1 -0.000092137 0.000200728 -0.000288159 41 1 0.000083841 0.000098946 0.000079478 42 1 0.000115279 0.000017172 -0.000170461 43 1 -0.000244460 0.000141074 -0.000031885 44 1 -0.000192837 0.000333903 -0.000260826 45 1 -0.000018378 -0.000319879 0.000627026 46 1 0.000303173 -0.000168408 0.000013480 47 1 -0.000378686 -0.000386513 0.000135596 48 1 0.000035481 0.000049060 -0.000209709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215706 RMS 0.000379808 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 0.001271110 RMS 0.000288350 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= -1.54D-04 DEPred=-2.21D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.2426D-01 5.0085D-01 Trust test= 6.96D-01 RLast= 1.67D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00223 0.00231 0.00327 0.00598 0.00655 Eigenvalues --- 0.00942 0.01105 0.01156 0.01293 0.01483 Eigenvalues --- 0.01599 0.01622 0.01671 0.01731 0.01738 Eigenvalues --- 0.01926 0.02020 0.02023 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02457 0.02490 0.02831 0.04164 0.04373 Eigenvalues --- 0.04672 0.05294 0.05369 0.05506 0.05566 Eigenvalues --- 0.05847 0.06701 0.07585 0.09646 0.12707 Eigenvalues --- 0.15706 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16303 0.17186 Eigenvalues --- 0.17614 0.18033 0.20014 0.21764 0.22038 Eigenvalues --- 0.22389 0.22687 0.23101 0.23528 0.23714 Eigenvalues --- 0.23754 0.24298 0.24611 0.24948 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25246 Eigenvalues --- 0.25746 0.26314 0.26956 0.28246 0.28915 Eigenvalues --- 0.29225 0.30392 0.32130 0.33991 0.34357 Eigenvalues --- 0.34450 0.34496 0.34614 0.34834 0.35138 Eigenvalues --- 0.35350 0.35374 0.35389 0.35447 0.35459 Eigenvalues --- 0.35498 0.35681 0.35764 0.35875 0.35943 Eigenvalues --- 0.36393 0.38108 0.40688 0.41163 0.41869 Eigenvalues --- 0.42353 0.42726 0.43408 0.44761 0.45112 Eigenvalues --- 0.45956 0.46077 0.46128 0.46416 0.46536 Eigenvalues --- 0.47232 0.47517 0.47723 0.48714 0.50402 Eigenvalues --- 0.51595 0.52527 0.52692 0.54737 0.58624 Eigenvalues --- 0.61673 0.63482 1.25637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.19228008D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53718 0.18749 0.21349 0.06184 Iteration 1 RMS(Cart)= 0.04914261 RMS(Int)= 0.00024161 Iteration 2 RMS(Cart)= 0.00066894 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31403 -0.00010 0.00166 -0.00289 -0.00123 3.31280 R2 3.26228 0.00025 0.00048 -0.00024 0.00023 3.26251 R3 2.57697 0.00049 0.00063 -0.00052 0.00011 2.57708 R4 2.55783 -0.00081 -0.00196 0.00234 0.00038 2.55821 R5 2.67241 -0.00019 -0.00139 0.00196 0.00057 2.67298 R6 1.84645 0.00107 -0.00018 0.00146 0.00128 1.84773 R7 2.57399 -0.00041 0.00046 -0.00123 -0.00077 2.57322 R8 2.55166 0.00073 0.00096 -0.00071 0.00025 2.55192 R9 2.75018 -0.00073 -0.00189 0.00197 0.00008 2.75025 R10 2.50381 -0.00001 -0.00027 0.00040 0.00014 2.50395 R11 2.57770 -0.00031 -0.00011 -0.00019 -0.00030 2.57740 R12 2.50672 -0.00120 -0.00118 0.00067 -0.00051 2.50621 R13 2.46785 -0.00029 -0.00085 0.00114 0.00028 2.46814 R14 2.62087 -0.00058 -0.00027 -0.00021 -0.00048 2.62039 R15 2.20054 -0.00069 -0.00026 0.00013 -0.00014 2.20040 R16 2.04344 0.00011 0.00021 -0.00021 0.00000 2.04344 R17 2.04090 0.00032 0.00041 -0.00017 0.00024 2.04114 R18 2.95477 -0.00034 0.00005 -0.00071 -0.00066 2.95411 R19 2.05943 0.00041 0.00050 -0.00002 0.00048 2.05990 R20 2.05852 0.00069 0.00060 0.00003 0.00063 2.05914 R21 2.98059 -0.00083 -0.00121 0.00067 -0.00053 2.98005 R22 2.89491 0.00007 0.00031 -0.00037 -0.00006 2.89485 R23 2.91544 0.00019 0.00004 0.00033 0.00038 2.91582 R24 2.85680 -0.00070 -0.00071 0.00003 -0.00068 2.85612 R25 2.06330 0.00064 0.00068 -0.00033 0.00035 2.06366 R26 2.06304 0.00034 0.00025 0.00013 0.00038 2.06342 R27 2.06409 0.00054 0.00055 0.00000 0.00055 2.06463 R28 2.06327 0.00021 0.00048 -0.00041 0.00007 2.06335 R29 2.59450 0.00024 0.00013 0.00003 0.00017 2.59467 R30 2.03992 0.00020 0.00025 -0.00010 0.00015 2.04007 R31 2.78501 -0.00005 -0.00008 0.00011 0.00003 2.78504 R32 2.70517 0.00049 0.00031 0.00017 0.00048 2.70565 R33 2.65915 -0.00042 -0.00028 -0.00006 -0.00034 2.65881 R34 2.65803 -0.00061 -0.00026 -0.00033 -0.00059 2.65743 R35 2.62211 0.00033 -0.00004 0.00047 0.00043 2.62254 R36 2.04836 0.00037 0.00045 -0.00015 0.00030 2.04866 R37 2.65812 -0.00044 -0.00012 -0.00036 -0.00048 2.65764 R38 2.04830 0.00023 0.00034 -0.00020 0.00015 2.04845 R39 2.65585 -0.00029 -0.00020 -0.00005 -0.00024 2.65560 R40 2.62427 0.00037 -0.00001 0.00046 0.00045 2.62472 R41 2.04867 0.00017 0.00032 -0.00026 0.00006 2.04873 R42 2.04651 0.00028 0.00023 0.00004 0.00027 2.04678 R43 2.64479 0.00002 0.00012 -0.00019 -0.00008 2.64472 R44 2.64446 -0.00016 -0.00030 0.00046 0.00015 2.64462 R45 2.62476 0.00011 0.00036 -0.00048 -0.00012 2.62464 R46 2.04392 0.00004 0.00005 0.00003 0.00008 2.04399 R47 2.62450 -0.00006 0.00034 -0.00064 -0.00030 2.62420 R48 2.63466 0.00030 -0.00005 0.00044 0.00038 2.63505 R49 2.04750 0.00018 0.00027 -0.00016 0.00011 2.04762 R50 2.62316 -0.00003 -0.00004 0.00004 0.00000 2.62317 R51 2.04775 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0.00043 0.00013 -3.14093 D117 0.00007 0.00002 0.00016 -0.00052 -0.00036 -0.00028 D118 -3.14106 0.00004 0.00059 -0.00124 -0.00064 3.14148 D119 3.14151 0.00001 0.00005 0.00018 0.00023 -3.14145 D120 0.00037 0.00003 0.00048 -0.00054 -0.00006 0.00032 D121 3.13823 0.00011 0.00142 -0.00245 -0.00103 3.13720 D122 0.00002 -0.00001 0.00024 -0.00090 -0.00066 -0.00063 D123 -0.00381 0.00009 0.00100 -0.00175 -0.00075 -0.00456 D124 3.14117 -0.00004 -0.00017 -0.00020 -0.00037 3.14079 Item Value Threshold Converged? Maximum Force 0.001271 0.000002 NO RMS Force 0.000288 0.000001 NO Maximum Displacement 0.193646 0.000006 NO RMS Displacement 0.049251 0.000004 NO Predicted change in Energy=-6.783323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982439 7.942322 6.681354 2 9 0 -1.988690 10.850807 2.816162 3 9 0 2.343294 9.368336 -0.125328 4 8 0 1.114835 8.412513 4.428845 5 7 0 1.140717 11.213472 5.087656 6 7 0 2.177685 10.925249 5.921819 7 7 0 2.698496 12.683244 4.580463 8 7 0 -0.485186 7.367951 6.501310 9 7 0 3.756070 4.231569 12.049501 10 6 0 3.079543 11.832275 5.575897 11 6 0 1.473567 12.258979 4.300414 12 6 0 -0.081231 10.423295 5.111529 13 6 0 -0.037313 9.186527 4.156425 14 6 0 -1.339661 8.322292 4.365807 15 6 0 -1.364478 7.089718 3.437935 16 6 0 -1.466493 7.874002 5.803603 17 6 0 -2.199064 7.239935 8.050148 18 6 0 -0.872081 7.009036 7.783611 19 6 0 2.970668 4.702457 11.330307 20 6 0 0.115954 6.422251 8.706374 21 6 0 -0.138721 6.336990 10.087488 22 6 0 0.790070 5.772004 10.950097 23 6 0 2.007536 5.282689 10.443928 24 6 0 2.277473 5.368443 9.067482 25 6 0 1.338658 5.932768 8.213477 26 6 0 0.070014 9.654661 2.701775 27 6 0 1.171480 9.292814 1.917871 28 6 0 1.264323 9.736084 0.604886 29 6 0 0.296688 10.538464 0.014744 30 6 0 -0.806722 10.907498 0.783298 31 6 0 -0.897287 10.464245 2.095624 32 1 0 4.043186 11.885896 6.063561 33 1 0 0.803059 12.676174 3.563500 34 1 0 0.948969 7.951880 5.275219 35 1 0 -2.199097 8.954055 4.131717 36 1 0 -2.755797 7.025119 8.949788 37 1 0 -1.062682 6.728943 10.497312 38 1 0 0.583344 5.714592 12.012644 39 1 0 3.215101 4.991297 8.675086 40 1 0 1.545134 5.989770 7.151760 41 1 0 1.947210 8.666677 2.337549 42 1 0 0.404777 10.863599 -1.013209 43 1 0 -1.594533 11.532149 0.378730 44 1 0 -0.918371 11.072160 4.853866 45 1 0 -0.207386 10.084390 6.139426 46 1 0 -0.483721 6.467264 3.608514 47 1 0 -2.257612 6.490498 3.630099 48 1 0 -1.378648 7.395656 2.389893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938272 0.000000 3 F 8.759445 5.442074 0.000000 4 O 4.699206 4.263553 4.812816 0.000000 5 N 5.499155 3.883864 5.659145 2.877512 0.000000 6 N 6.008463 5.197049 6.246550 3.110058 1.361691 7 N 7.691756 5.332945 5.767083 4.557424 2.200943 8 N 2.568773 5.288774 7.477578 2.818916 4.407949 9 N 9.380522 12.730716 13.289423 9.084647 10.200702 10 C 7.287071 5.853751 6.254360 4.107381 2.092927 11 C 6.645178 4.021589 5.357185 3.865292 1.350416 12 C 4.127539 3.014942 5.866510 2.437186 1.455372 13 C 4.073951 2.893787 4.902423 1.414480 2.522589 14 C 2.864412 3.035790 5.901581 2.456962 3.877146 15 C 3.723506 3.862904 5.624635 2.979712 5.099307 16 C 1.753056 4.249572 7.204147 2.973754 4.296765 17 C 1.726447 6.362174 9.591742 5.046851 5.976579 18 C 2.557265 6.378210 8.857554 4.143916 5.384869 19 C 8.218819 11.614134 12.385298 8.052255 9.203952 20 C 4.001420 7.663957 9.572849 4.822465 6.091064 21 C 4.718641 8.756090 10.938513 6.156252 7.100377 22 C 6.096251 9.983819 11.747814 7.043046 8.006294 23 C 6.791941 10.254588 11.336420 6.839148 8.038359 24 C 6.323380 9.345344 10.025529 5.668778 7.162094 25 C 5.005756 8.024298 9.074584 4.530195 6.139688 26 C 5.299681 2.383718 3.638997 2.370095 3.044458 27 C 6.462944 3.636062 2.356589 2.661415 3.706402 28 C 7.627322 4.088330 1.353747 4.049303 4.721566 29 C 7.869963 3.628836 2.361656 4.967224 5.186758 30 C 6.950761 2.352190 3.621770 4.817400 4.734305 31 C 5.633549 1.363732 4.078604 3.701643 3.696899 32 H 8.080399 6.928242 6.894207 4.828243 3.135103 33 H 6.816184 3.418237 5.188599 4.361746 2.139290 34 H 4.175317 4.804225 5.754685 0.977775 3.272603 35 H 2.852697 2.317892 6.239181 3.371008 4.144049 36 H 2.457320 7.269505 10.670010 6.111103 6.902259 37 H 4.440641 8.766260 11.463313 6.663503 7.364125 38 H 6.789716 10.843031 12.797563 8.066924 8.860237 39 H 7.147938 9.784697 9.867412 5.843492 7.475840 40 H 4.953046 7.410465 8.062740 3.670028 5.631265 41 H 6.610202 4.526676 2.591326 2.265164 3.834017 42 H 8.900191 4.515853 2.604226 6.010653 6.155045 43 H 7.384863 2.561379 4.521354 5.785865 5.455010 44 H 4.170849 2.312319 6.191433 3.374654 2.077130 45 H 3.547261 3.847664 6.801899 2.733043 2.049006 46 H 4.226315 4.701936 5.509067 2.648079 5.230025 47 H 3.455911 4.443772 6.599510 3.963022 5.998300 48 H 4.613852 3.534391 4.906186 3.377689 5.310447 6 7 8 9 10 6 N 0.000000 7 N 2.271790 0.000000 8 N 4.481189 6.486743 0.000000 9 N 9.211142 11.328540 7.655558 0.000000 10 C 1.325031 1.363904 5.787389 10.006797 0.000000 11 C 2.214401 1.326228 5.709888 11.388480 2.094777 12 C 2.451781 3.621642 3.380799 10.059712 3.491613 13 C 3.323550 4.459988 3.001049 10.061909 4.327779 14 C 4.644166 5.947326 2.490235 10.086607 5.771799 15 C 5.781686 7.007187 3.199193 10.418642 6.841933 16 C 4.754379 6.478582 1.306081 8.919289 6.032100 17 C 6.104691 8.102742 2.313583 7.778735 7.421267 18 C 5.301327 7.430062 1.386652 6.879820 6.614603 19 C 8.282736 10.455977 6.508993 1.164402 9.162936 20 C 5.681679 7.930493 2.473464 5.406110 6.917450 21 C 6.615939 8.868600 3.747478 4.842695 7.804475 22 C 7.332461 9.590598 4.895409 3.518349 8.417280 23 C 7.233043 9.467094 5.109424 2.596168 8.230675 24 C 6.386176 8.591677 4.267968 3.517268 7.390237 25 C 5.557025 7.785684 2.884037 4.842834 6.692660 26 C 4.052820 4.428397 4.469201 11.418271 4.696791 27 C 4.439470 4.573423 5.239996 11.616636 4.844659 28 C 5.524321 5.152458 6.590649 12.941704 5.692099 29 C 6.211383 5.586999 7.262164 14.020686 6.351744 30 C 5.942339 5.464274 6.732566 13.867748 6.239172 31 C 4.930288 4.901840 5.400642 12.632484 5.458845 32 H 2.103100 2.154886 6.411677 9.721247 1.081341 33 H 3.242993 2.151034 6.202220 12.330606 3.153456 34 H 3.281578 5.092086 1.975113 8.222617 4.437029 35 H 5.123113 6.172086 3.326889 10.975299 6.183353 36 H 6.979889 8.991924 3.356822 7.734116 8.279075 37 H 7.003149 9.198329 4.087770 5.645045 8.211111 38 H 8.172577 10.405446 5.852363 3.502414 9.224357 39 H 6.623330 8.729197 4.905701 3.500930 7.511480 40 H 5.125605 7.262534 2.538635 5.653970 6.242805 41 H 4.242789 4.661320 4.994011 10.828859 4.667985 42 H 7.158324 6.313590 8.335442 15.028286 7.176979 43 H 6.732294 6.116346 7.487135 14.769371 6.996257 44 H 3.278363 3.968887 4.077118 10.973662 4.133088 45 H 2.538298 4.198638 2.754482 9.213766 3.765179 46 H 5.684021 7.050504 3.029770 9.706926 6.734300 47 H 6.677638 7.988511 3.486441 10.590253 7.797816 48 H 6.130255 7.027111 4.207469 11.387924 7.050509 11 12 13 14 15 11 C 0.000000 12 C 2.538709 0.000000 13 C 3.426873 1.563249 0.000000 14 C 4.839011 2.560070 1.576975 0.000000 15 C 5.959835 3.944664 2.583448 1.542984 0.000000 16 C 5.489222 2.982753 2.545285 1.511393 2.494372 17 C 7.262199 4.822289 4.860397 3.935027 4.689520 18 C 6.722844 4.407111 4.312167 3.691160 4.374228 19 C 10.428890 8.984168 8.978832 8.954687 9.315688 20 C 7.437943 5.382393 5.326045 4.956763 5.513043 21 C 8.435618 6.439050 6.580855 6.174247 6.803355 22 C 9.314843 7.515487 7.648366 7.375134 7.925341 23 C 9.311096 7.695665 7.678154 7.575386 7.982467 24 C 8.417285 6.838463 6.637354 6.626811 6.922311 25 C 7.439839 5.639415 5.379583 5.261918 5.608144 26 C 3.362749 2.533888 1.531886 2.555658 3.029625 27 C 3.816531 3.612026 2.546292 3.638699 3.687182 28 C 4.479477 4.753169 3.822264 4.787908 4.684017 29 C 4.765731 5.112075 4.369532 5.149835 5.135324 30 C 4.404126 4.415244 3.864159 4.449908 4.683336 31 C 3.701773 3.124629 2.572746 3.152362 3.661625 32 H 3.138601 4.478436 5.251117 6.675079 7.690258 33 H 1.080127 2.872947 3.638052 4.918458 5.993536 34 H 4.447084 2.682536 1.936183 2.490394 3.077494 35 H 4.943627 2.757545 2.174388 1.092040 2.157237 36 H 8.179088 5.782139 5.919304 4.970009 5.685109 37 H 8.684204 6.604403 6.877350 6.341201 7.075029 38 H 10.153816 8.380867 8.611603 8.304948 8.900034 39 H 8.659671 7.285009 6.971115 7.100090 7.266613 40 H 6.887545 5.144293 4.657835 4.639422 4.844402 41 H 4.120900 3.859436 2.741694 3.877621 3.829481 42 H 5.596784 6.159748 5.452810 6.199606 6.097961 43 H 5.032011 5.091073 4.711460 5.124931 5.398782 44 H 2.726942 1.090054 2.195063 2.824440 4.250143 45 H 3.307024 1.089653 2.183431 2.744587 4.195828 46 H 6.152534 4.251028 2.809605 2.178820 1.091916 47 H 6.902637 4.732670 3.532042 2.177010 1.092557 48 H 5.952910 4.272844 2.850796 2.182753 1.091875 16 17 18 19 20 16 C 0.000000 17 C 2.446561 0.000000 18 C 2.240965 1.373040 0.000000 19 C 7.764764 6.627546 5.715425 0.000000 20 C 3.610790 2.541368 1.473778 4.241710 0.000000 21 C 4.740997 3.034976 2.509444 3.726204 1.406984 22 C 5.999739 4.415818 3.784128 2.458352 2.431367 23 C 6.349520 5.220774 4.283662 1.431768 2.809943 24 C 5.563093 4.957502 3.776183 2.458544 2.431681 25 C 4.176692 3.775028 2.496098 3.727165 1.406253 26 C 3.892678 6.291638 5.806198 10.362899 6.819516 27 C 4.906205 7.292441 6.618058 10.625555 7.445673 28 C 6.160468 8.582408 7.970892 11.970117 8.828044 29 C 6.612039 9.037521 8.612676 13.009655 9.618748 30 C 5.902615 8.258132 8.012906 12.806663 9.151170 31 C 4.558779 6.895444 6.655246 11.551565 7.814499 32 H 6.820516 8.031013 7.134577 8.971662 7.229041 33 H 5.764529 7.661295 7.261672 11.340282 8.126059 34 H 2.473805 4.256431 3.239940 7.163108 3.847922 35 H 2.120950 4.276951 4.345159 9.829662 5.718128 36 H 3.504480 1.079560 2.215539 6.622238 2.944428 37 H 4.848208 2.746104 2.734767 4.590037 2.165802 38 H 6.886005 5.076400 4.656024 2.681290 3.413305 39 H 6.202639 5.895770 4.644465 2.682047 3.413696 40 H 3.799705 4.048337 2.698346 4.598867 2.155556 41 H 4.929020 7.201456 6.352619 9.880902 6.996634 42 H 7.675173 10.102245 9.688760 14.032315 10.690149 43 H 6.544286 8.811311 8.707052 13.690245 9.918996 44 H 3.380926 5.151926 5.009444 9.881399 6.126444 45 H 2.565920 3.963403 3.550066 8.124683 4.483864 46 H 2.786246 4.823643 4.227976 8.641379 5.133207 47 H 2.695194 4.483515 4.409109 9.477616 5.604199 48 H 3.448181 5.721522 5.431233 10.300529 6.563482 21 22 23 24 25 21 C 0.000000 22 C 1.387789 0.000000 23 C 2.417648 1.406364 0.000000 24 C 2.795798 2.432996 1.405285 0.000000 25 C 2.420323 2.795690 2.417626 1.388942 0.000000 26 C 8.099337 9.144852 9.099948 7.985409 6.770583 27 C 8.786135 9.701685 9.459056 8.230482 7.138103 28 C 10.170650 11.088834 10.825519 9.576967 8.506550 29 C 10.922552 11.939201 11.803307 10.611535 9.461361 30 C 10.387672 11.501602 11.527632 10.431735 9.195551 31 C 9.026602 10.161988 10.246009 9.200712 7.934851 32 H 8.029364 8.475888 8.181310 7.390432 6.883048 33 H 9.145197 10.110863 10.171267 9.266641 8.208695 34 H 5.191230 6.081229 5.912757 4.777063 3.586367 35 H 6.823884 8.096350 8.427259 7.566906 6.189075 36 H 2.935467 4.259661 5.287519 5.300210 4.301156 37 H 1.084106 2.133878 3.394221 3.879691 3.408259 38 H 2.148251 1.083991 2.162344 3.415241 3.879661 39 H 3.879934 3.415545 2.161463 1.084140 2.149532 40 H 3.402121 3.878776 3.398845 2.142978 1.083108 41 H 8.357039 9.159372 8.784555 7.501961 6.509310 42 H 12.000461 13.007439 12.844508 11.632887 10.503188 43 H 11.107162 12.272710 12.383007 11.334818 10.066774 44 H 7.100739 8.256783 8.563160 7.778198 6.541752 45 H 5.443796 6.537136 6.818427 6.081791 4.891615 46 H 6.489461 7.483633 7.371056 6.215458 4.981208 47 H 6.797877 7.961593 8.128872 7.168761 5.852484 48 H 7.868365 8.978680 8.988791 7.878262 6.590745 26 27 28 29 30 26 C 0.000000 27 C 1.399524 0.000000 28 C 2.414529 1.388898 0.000000 29 C 2.837715 2.436965 1.388668 0.000000 30 C 2.453329 2.794234 2.386057 1.394408 0.000000 31 C 1.399471 2.384040 2.724899 2.400239 1.388120 32 H 5.662695 5.670760 6.491603 7.241548 7.236024 33 H 3.226370 3.780338 4.196462 4.173713 3.667306 34 H 3.208525 3.622071 5.009476 5.898176 5.656455 35 H 2.772083 4.046809 5.004536 5.068408 4.119048 36 H 7.344206 8.367425 9.651326 10.074535 9.250044 37 H 8.403167 9.228852 10.598016 11.235860 10.577708 38 H 10.123237 10.726323 12.114994 12.934508 12.449770 39 H 8.204814 8.266764 9.562776 10.690637 10.651611 40 H 5.950611 6.200267 7.548198 8.554895 8.382875 41 H 2.152356 1.081634 2.147577 3.409286 3.875708 42 H 3.921059 3.412687 2.151357 1.083551 2.167278 43 H 3.419389 3.877423 3.383792 2.167167 1.083748 44 H 2.760019 4.019157 4.960150 5.017798 4.075427 45 H 3.475494 4.511030 5.737454 6.162142 5.452047 46 H 3.359807 3.685336 4.771020 5.486246 5.272747 47 H 4.036280 4.747986 5.664784 5.998439 5.451537 48 H 2.701665 3.213279 3.955900 4.280809 3.904008 31 32 33 34 35 31 C 0.000000 32 H 6.494143 0.000000 33 H 3.152533 4.168125 0.000000 34 H 4.453141 5.066769 5.026950 0.000000 35 H 2.849747 7.161970 4.815598 3.496036 0.000000 36 H 7.890577 8.842150 8.579742 5.299682 5.219628 37 H 9.196097 8.504246 9.323534 5.728225 6.838374 38 H 11.094988 9.243759 10.949882 7.108589 8.963543 39 H 9.494958 7.418982 9.539581 5.045741 8.103036 40 H 7.179893 6.495286 7.624584 2.779693 5.650390 41 H 3.373565 5.351603 4.346044 3.183917 4.526973 42 H 3.394068 8.022704 4.938656 6.951157 6.074272 43 H 2.138760 8.014133 4.147289 6.577487 4.593144 44 H 2.824518 5.171322 2.683510 3.660689 2.578397 45 H 4.119780 4.617201 3.791271 2.575190 3.045565 46 H 4.293686 7.475408 6.341009 2.652280 3.066005 47 H 4.471663 8.644774 6.901792 3.888987 2.514787 48 H 3.120023 7.940679 5.832758 3.748639 2.477033 36 37 38 39 40 36 H 0.000000 37 H 2.312831 0.000000 38 H 4.716824 2.456530 0.000000 39 H 6.313756 4.963803 4.311449 0.000000 40 H 4.775234 4.305786 4.962756 2.471085 0.000000 41 H 8.278568 8.910443 10.206978 7.435076 5.523054 42 H 11.134831 12.318316 14.007748 11.672400 9.577126 43 H 9.753199 11.213356 13.188444 11.607965 9.297817 44 H 6.044109 7.122699 9.066796 8.286387 6.097529 45 H 4.873569 5.566123 7.363089 6.639472 4.567500 46 H 5.831187 6.918034 8.504971 6.444371 4.110821 47 H 5.369646 6.974476 8.884825 7.592765 5.207082 48 H 6.713126 8.140920 9.963570 8.147830 5.761979 41 42 43 44 45 41 H 0.000000 42 H 4.293383 0.000000 43 H 4.959016 2.526202 0.000000 44 H 4.508853 6.018038 4.549245 0.000000 45 H 4.594176 7.220948 6.099656 1.770270 0.000000 46 H 3.515992 6.440304 6.108885 4.790083 4.423288 47 H 4.907848 6.911776 6.035671 4.927759 4.839029 48 H 3.560838 5.175745 4.604558 4.449686 4.760267 46 47 48 46 H 0.000000 47 H 1.774175 0.000000 48 H 1.774217 1.769181 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): 0.2279947 0.0712967 0.0646420 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 3102.7155865627 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.001306 0.002123 0.002052 Rot= 1.000000 0.000127 0.000007 -0.000126 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 7.55D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3697 3607. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2982 908. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44132557 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000316203 0.000006630 -0.000188718 2 9 -0.000433575 -0.000118689 0.000177801 3 9 -0.000767801 0.000269261 0.000413689 4 8 -0.001053966 -0.000691585 0.000421451 5 7 -0.001116501 -0.001042037 -0.000043055 6 7 0.000075774 0.000334942 -0.000338852 7 7 -0.000736108 -0.000624383 0.000175042 8 7 0.000104494 -0.000157451 -0.000756650 9 7 -0.000463918 0.000155543 -0.000270659 10 6 0.000340158 0.000147406 0.000048349 11 6 0.000759270 0.000613627 0.000215027 12 6 0.000778619 0.000270563 0.000154524 13 6 0.000208541 0.000170659 0.000222738 14 6 0.000389910 0.000158223 0.000228045 15 6 0.000156619 0.000224258 0.000207189 16 6 0.000475119 -0.000340199 0.000322225 17 6 0.000010472 0.000271716 0.000090750 18 6 0.000158410 -0.000130707 -0.000449253 19 6 0.000742262 -0.000245608 0.000394365 20 6 0.000066270 -0.000008626 0.000058889 21 6 0.000339443 -0.000155338 -0.000294597 22 6 0.000080275 0.000030547 -0.000576556 23 6 0.000018284 -0.000083040 0.000152958 24 6 -0.000579369 0.000191477 0.000253190 25 6 -0.000187952 0.000002912 0.000141496 26 6 -0.000079090 -0.000121483 -0.000141271 27 6 -0.000152651 -0.000095246 -0.000099278 28 6 0.000941833 -0.000319434 -0.000658451 29 6 -0.000061362 -0.000012116 0.000170173 30 6 0.000127413 -0.000117536 0.000084111 31 6 0.000269459 -0.000048148 -0.000068884 32 1 0.000160461 0.000037028 0.000056236 33 1 -0.000074120 0.000061732 -0.000297369 34 1 0.000177005 0.000654414 0.000437696 35 1 -0.000242237 0.000394150 -0.000255096 36 1 -0.000015734 -0.000035255 0.000179467 37 1 -0.000236180 0.000171765 0.000033762 38 1 0.000095666 -0.000067423 0.000207575 39 1 0.000174636 -0.000072802 0.000051414 40 1 -0.000049971 0.000124048 -0.000145338 41 1 0.000046703 0.000094497 0.000062582 42 1 0.000105462 0.000000759 -0.000128703 43 1 -0.000177710 0.000095031 0.000008154 44 1 -0.000127300 0.000126025 -0.000163618 45 1 0.000076692 0.000008469 0.000193864 46 1 0.000112273 -0.000094348 -0.000035055 47 1 -0.000255693 -0.000190389 0.000055661 48 1 0.000135915 0.000156162 -0.000307019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116501 RMS 0.000331076 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 0.001321607 RMS 0.000258490 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= 6.06D-06 DEPred=-6.78D-05 R=-8.94D-02 Trust test=-8.94D-02 RLast= 1.24D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00227 0.00244 0.00345 0.00573 0.00828 Eigenvalues --- 0.01012 0.01109 0.01205 0.01459 0.01550 Eigenvalues --- 0.01615 0.01646 0.01715 0.01738 0.01874 Eigenvalues --- 0.02019 0.02021 0.02084 0.02092 0.02114 Eigenvalues --- 0.02125 0.02129 0.02130 0.02142 0.02160 Eigenvalues --- 0.02163 0.02168 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02289 0.02405 Eigenvalues --- 0.02457 0.02502 0.02909 0.04149 0.04410 Eigenvalues --- 0.05068 0.05327 0.05375 0.05514 0.05566 Eigenvalues --- 0.05872 0.06678 0.07729 0.09662 0.12596 Eigenvalues --- 0.15545 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 0.16280 0.17302 Eigenvalues --- 0.17503 0.18613 0.20274 0.21773 0.22031 Eigenvalues --- 0.22377 0.22528 0.23040 0.23513 0.23691 Eigenvalues --- 0.23744 0.24236 0.24636 0.24918 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25110 0.25192 Eigenvalues --- 0.25458 0.26407 0.26755 0.28232 0.28926 Eigenvalues --- 0.29303 0.30570 0.32107 0.34299 0.34415 Eigenvalues --- 0.34447 0.34508 0.34657 0.34863 0.35195 Eigenvalues --- 0.35341 0.35371 0.35387 0.35437 0.35462 Eigenvalues --- 0.35525 0.35690 0.35762 0.35839 0.35948 Eigenvalues --- 0.37209 0.39664 0.40733 0.41221 0.41867 Eigenvalues --- 0.42352 0.42983 0.43484 0.44759 0.45031 Eigenvalues --- 0.45974 0.46077 0.46218 0.46410 0.46637 Eigenvalues --- 0.47231 0.47510 0.47630 0.49048 0.50548 Eigenvalues --- 0.51882 0.52238 0.52634 0.54832 0.58182 Eigenvalues --- 0.61196 0.63615 1.25674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.94352711D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36256 0.38525 0.08477 0.08207 0.08536 Iteration 1 RMS(Cart)= 0.03555033 RMS(Int)= 0.00016648 Iteration 2 RMS(Cart)= 0.00037042 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31280 0.00007 0.00183 -0.00191 -0.00009 3.31271 R2 3.26251 0.00022 0.00027 0.00013 0.00040 3.26291 R3 2.57708 0.00041 0.00041 -0.00003 0.00038 2.57746 R4 2.55821 -0.00091 -0.00166 0.00096 -0.00070 2.55751 R5 2.67298 -0.00053 -0.00136 0.00098 -0.00038 2.67260 R6 1.84773 0.00004 -0.00071 0.00123 0.00051 1.84824 R7 2.57322 0.00014 0.00064 -0.00078 -0.00014 2.57308 R8 2.55192 0.00039 0.00064 -0.00013 0.00052 2.55243 R9 2.75025 -0.00075 -0.00144 0.00055 -0.00089 2.74936 R10 2.50395 -0.00001 -0.00028 0.00026 -0.00001 2.50393 R11 2.57740 -0.00024 0.00008 -0.00036 -0.00028 2.57713 R12 2.50621 -0.00052 -0.00072 0.00000 -0.00072 2.50549 R13 2.46814 -0.00054 -0.00073 0.00044 -0.00029 2.46784 R14 2.62039 -0.00032 0.00009 -0.00052 -0.00043 2.61997 R15 2.20040 -0.00054 -0.00013 -0.00010 -0.00022 2.20018 R16 2.04344 0.00017 0.00013 0.00004 0.00016 2.04360 R17 2.04114 0.00027 0.00017 0.00021 0.00038 2.04153 R18 2.95411 -0.00005 0.00051 -0.00081 -0.00030 2.95381 R19 2.05990 0.00021 0.00013 0.00034 0.00047 2.06038 R20 2.05914 0.00017 0.00004 0.00047 0.00051 2.05965 R21 2.98005 -0.00088 -0.00012 -0.00117 -0.00130 2.97876 R22 2.89485 0.00004 0.00016 -0.00008 0.00008 2.89492 R23 2.91582 -0.00003 -0.00015 0.00029 0.00014 2.91596 R24 2.85612 -0.00069 0.00007 -0.00105 -0.00097 2.85515 R25 2.06366 0.00047 0.00027 0.00035 0.00062 2.06428 R26 2.06342 0.00014 -0.00003 0.00034 0.00031 2.06373 R27 2.06463 0.00032 0.00013 0.00045 0.00058 2.06522 R28 2.06335 0.00034 0.00033 0.00005 0.00038 2.06373 R29 2.59467 0.00027 -0.00004 0.00028 0.00024 2.59491 R30 2.04007 0.00016 0.00010 0.00013 0.00023 2.04030 R31 2.78504 -0.00001 -0.00003 0.00002 -0.00001 2.78503 R32 2.70565 0.00030 -0.00001 0.00046 0.00045 2.70610 R33 2.65881 -0.00026 -0.00003 -0.00031 -0.00035 2.65847 R34 2.65743 -0.00032 0.00012 -0.00060 -0.00048 2.65695 R35 2.62254 0.00011 -0.00024 0.00046 0.00022 2.62276 R36 2.04866 0.00028 0.00018 0.00024 0.00042 2.04908 R37 2.65764 -0.00021 0.00014 -0.00049 -0.00034 2.65730 R38 2.04845 0.00019 0.00018 0.00009 0.00027 2.04872 R39 2.65560 -0.00019 -0.00003 -0.00022 -0.00025 2.65535 R40 2.62472 0.00011 -0.00022 0.00046 0.00024 2.62496 R41 2.04873 0.00016 0.00020 0.00000 0.00021 2.04894 R42 2.04678 0.00014 0.00002 0.00024 0.00026 2.04704 R43 2.64472 0.00011 0.00009 -0.00004 0.00005 2.64477 R44 2.64462 -0.00013 -0.00023 0.00017 -0.00007 2.64455 R45 2.62464 0.00014 0.00031 -0.00020 0.00011 2.62475 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04404 R47 2.62420 0.00002 0.00040 -0.00043 -0.00003 2.62417 R48 2.63505 0.00013 -0.00024 0.00045 0.00021 2.63526 R49 2.04762 0.00013 0.00014 0.00006 0.00020 2.04782 R50 2.62317 -0.00005 -0.00002 -0.00002 -0.00004 2.62313 R51 2.04799 0.00018 0.00009 0.00020 0.00029 2.04828 A1 1.55954 -0.00042 -0.00012 -0.00061 -0.00072 1.55881 A2 1.86119 -0.00027 -0.00090 0.00205 0.00115 1.86234 A3 1.91059 -0.00038 -0.00108 0.00097 -0.00011 1.91048 A4 2.11113 0.00015 -0.00137 0.00131 -0.00006 2.11107 A5 2.26121 0.00023 0.00236 -0.00217 0.00019 2.26140 A6 1.78595 0.00033 0.00149 -0.00177 -0.00028 1.78568 A7 1.78499 0.00047 0.00145 -0.00154 -0.00009 1.78490 A8 1.96563 -0.00025 0.00005 -0.00044 -0.00038 1.96525 A9 2.01250 -0.00038 -0.00167 0.00203 0.00036 2.01286 A10 2.12088 0.00023 0.00105 -0.00114 -0.00009 2.12079 A11 2.14978 0.00015 0.00062 -0.00088 -0.00026 2.14952 A12 1.93075 -0.00004 -0.00020 0.00032 0.00012 1.93086 A13 2.14570 0.00008 -0.00041 0.00082 0.00041 2.14611 A14 2.20664 -0.00005 0.00062 -0.00113 -0.00051 2.20613 A15 1.97788 -0.00020 -0.00157 0.00193 0.00036 1.97825 A16 1.89414 0.00005 0.00167 -0.00185 -0.00018 1.89396 A17 1.85620 0.00001 0.00003 -0.00053 -0.00050 1.85570 A18 1.92634 -0.00001 -0.00100 0.00099 -0.00002 1.92632 A19 1.91085 0.00014 0.00148 -0.00168 -0.00020 1.91065 A20 1.89569 0.00002 -0.00055 0.00108 0.00053 1.89622 A21 1.91573 -0.00043 0.00165 -0.00237 -0.00071 1.91502 A22 1.92541 -0.00032 -0.00165 0.00059 -0.00106 1.92435 A23 1.86820 0.00069 0.00019 0.00148 0.00167 1.86987 A24 1.90631 0.00073 0.00106 -0.00114 -0.00007 1.90624 A25 1.91810 0.00002 -0.00139 0.00250 0.00112 1.91922 A26 1.92988 -0.00070 0.00011 -0.00104 -0.00092 1.92895 A27 1.95112 0.00010 -0.00129 0.00101 -0.00029 1.95083 A28 1.93710 -0.00032 -0.00023 -0.00200 -0.00223 1.93487 A29 1.88015 -0.00004 0.00074 -0.00035 0.00039 1.88054 A30 1.91111 -0.00016 0.00041 -0.00142 -0.00101 1.91010 A31 1.89713 -0.00007 -0.00020 0.00102 0.00082 1.89795 A32 1.88543 0.00053 0.00063 0.00187 0.00250 1.88794 A33 1.92672 0.00007 -0.00047 0.00046 -0.00001 1.92672 A34 1.92357 0.00005 0.00034 -0.00001 0.00032 1.92389 A35 1.93220 -0.00012 -0.00012 -0.00008 -0.00021 1.93200 A36 1.89574 -0.00003 0.00038 -0.00043 -0.00005 1.89569 A37 1.89668 -0.00004 -0.00018 -0.00018 -0.00036 1.89632 A38 1.88798 0.00007 0.00007 0.00023 0.00030 1.88828 A39 1.97942 0.00058 -0.00022 0.00108 0.00087 1.98028 A40 2.13806 0.00074 -0.00161 0.00259 0.00099 2.13904 A41 2.16525 -0.00132 0.00177 -0.00355 -0.00178 2.16347 A42 1.93161 0.00001 -0.00025 0.00056 0.00031 1.93193 A43 2.10326 0.00007 0.00073 -0.00070 0.00003 2.10329 A44 2.24812 -0.00008 -0.00052 0.00017 -0.00035 2.24777 A45 1.98848 0.00009 0.00054 -0.00060 -0.00006 1.98841 A46 2.08864 -0.00010 -0.00039 0.00020 -0.00020 2.08844 A47 2.20599 0.00001 -0.00014 0.00041 0.00027 2.20626 A48 2.11459 0.00014 0.00029 0.00009 0.00038 2.11497 A49 2.09675 -0.00003 -0.00019 0.00012 -0.00007 2.09667 A50 2.07185 -0.00011 -0.00010 -0.00021 -0.00031 2.07154 A51 2.11025 0.00006 0.00003 0.00014 0.00017 2.11042 A52 2.09837 -0.00012 -0.00001 -0.00039 -0.00041 2.09796 A53 2.07443 0.00006 -0.00002 0.00025 0.00023 2.07467 A54 2.09128 0.00017 0.00021 0.00020 0.00041 2.09169 A55 2.09810 0.00006 0.00012 0.00022 0.00034 2.09844 A56 2.09377 -0.00023 -0.00032 -0.00042 -0.00075 2.09302 A57 2.09499 0.00019 0.00008 0.00030 0.00038 2.09537 A58 2.09658 0.00017 0.00030 0.00017 0.00047 2.09705 A59 2.09161 -0.00036 -0.00037 -0.00047 -0.00084 2.09076 A60 2.09117 0.00025 0.00029 0.00034 0.00063 2.09180 A61 2.09372 -0.00024 -0.00030 -0.00045 -0.00075 2.09296 A62 2.09830 -0.00001 0.00001 0.00011 0.00012 2.09842 A63 2.11018 -0.00001 -0.00006 0.00001 -0.00006 2.11012 A64 2.08405 -0.00012 -0.00020 -0.00024 -0.00044 2.08361 A65 2.08891 0.00013 0.00026 0.00024 0.00050 2.08941 A66 2.10367 0.00036 0.00051 -0.00021 0.00030 2.10397 A67 2.14082 -0.00043 -0.00050 0.00003 -0.00047 2.14035 A68 2.03863 0.00007 -0.00001 0.00018 0.00017 2.03880 A69 2.09393 0.00001 0.00033 -0.00031 0.00002 2.09395 A70 2.09069 -0.00003 -0.00028 0.00019 -0.00009 2.09059 A71 2.09856 0.00002 -0.00005 0.00012 0.00007 2.09864 A72 2.06746 0.00018 0.00064 -0.00034 0.00030 2.06777 A73 2.07500 -0.00004 0.00013 -0.00026 -0.00013 2.07487 A74 2.14072 -0.00014 -0.00077 0.00059 -0.00018 2.14055 A75 2.06018 0.00007 0.00051 -0.00041 0.00010 2.06028 A76 2.10254 -0.00014 -0.00084 0.00050 -0.00034 2.10219 A77 2.12047 0.00007 0.00033 -0.00009 0.00024 2.12071 A78 2.08081 0.00002 -0.00012 0.00016 0.00004 2.08085 A79 2.12001 0.00008 0.00043 -0.00020 0.00023 2.12024 A80 2.08236 -0.00010 -0.00031 0.00004 -0.00027 2.08209 A81 2.08093 -0.00005 0.00002 0.00003 0.00005 2.08099 A82 2.05015 0.00008 -0.00008 0.00019 0.00011 2.05026 A83 2.15209 -0.00002 0.00006 -0.00022 -0.00016 2.15194 A84 3.14367 -0.00022 -0.00194 -0.00043 -0.00237 3.14130 A85 3.13992 0.00016 0.00277 -0.00279 -0.00002 3.13990 D1 -0.00119 0.00016 0.00318 -0.00386 -0.00068 -0.00186 D2 3.10906 0.00005 0.00174 0.00011 0.00185 3.11091 D3 0.00895 -0.00017 -0.00302 0.00294 -0.00009 0.00886 D4 -3.11353 -0.00005 -0.00095 0.00129 0.00034 -3.11319 D5 1.28092 -0.00039 -0.02013 0.01186 -0.00826 1.27266 D6 -0.82055 -0.00081 -0.02145 0.01441 -0.00705 -0.82760 D7 -2.92122 -0.00020 -0.02076 0.01442 -0.00634 -2.92756 D8 0.00096 0.00000 0.00017 0.00021 0.00038 0.00135 D9 3.12044 0.00003 -0.00325 0.00468 0.00141 3.12185 D10 -0.00199 0.00000 -0.00045 0.00051 0.00005 -0.00194 D11 -3.12924 -0.00007 -0.00142 0.00026 -0.00116 -3.13040 D12 -3.11898 -0.00002 0.00345 -0.00452 -0.00108 -3.12006 D13 0.03695 -0.00009 0.00248 -0.00477 -0.00230 0.03465 D14 -1.54761 -0.00006 -0.00714 0.00808 0.00094 -1.54667 D15 2.58924 0.00005 -0.00600 0.00685 0.00085 2.59009 D16 0.55261 0.00000 -0.00621 0.00679 0.00058 0.55319 D17 1.56693 -0.00004 -0.01141 0.01360 0.00219 1.56912 D18 -0.57940 0.00007 -0.01027 0.01237 0.00210 -0.57730 D19 -2.61603 0.00002 -0.01048 0.01231 0.00183 -2.61420 D20 0.00034 -0.00001 0.00017 -0.00088 -0.00071 -0.00038 D21 3.13421 0.00000 -0.00046 0.00058 0.00012 3.13433 D22 -0.00148 0.00001 -0.00043 0.00118 0.00075 -0.00073 D23 -3.13521 0.00000 0.00021 -0.00031 -0.00010 -3.13531 D24 0.00202 -0.00001 0.00052 -0.00096 -0.00045 0.00157 D25 3.12866 0.00007 0.00151 -0.00068 0.00082 3.12948 D26 -0.00694 -0.00011 -0.00243 0.00368 0.00125 -0.00570 D27 -3.11663 -0.00004 -0.00089 -0.00049 -0.00138 -3.11801 D28 0.01423 -0.00003 0.00004 -0.00137 -0.00133 0.01290 D29 -3.14037 0.00000 0.00047 -0.00140 -0.00093 -3.14130 D30 0.92873 0.00032 0.00207 -0.00574 -0.00366 0.92507 D31 3.04175 0.00011 0.00174 -0.00719 -0.00545 3.03630 D32 -1.12142 -0.00028 0.00168 -0.00762 -0.00594 -1.12736 D33 3.05719 0.00023 0.00239 -0.00604 -0.00365 3.05354 D34 -1.11298 0.00002 0.00206 -0.00750 -0.00544 -1.11842 D35 1.00703 -0.00037 0.00200 -0.00792 -0.00593 1.00111 D36 -1.14018 0.00034 0.00203 -0.00515 -0.00313 -1.14330 D37 0.97284 0.00012 0.00169 -0.00661 -0.00492 0.96792 D38 3.09285 -0.00027 0.00163 -0.00704 -0.00540 3.08745 D39 -1.04492 -0.00045 -0.01582 -0.00867 -0.02448 -1.06940 D40 1.09438 -0.00082 -0.01636 -0.01122 -0.02758 1.06680 D41 -3.12805 -0.00039 -0.01528 -0.01029 -0.02557 3.12956 D42 3.13115 -0.00017 -0.01751 -0.00539 -0.02290 3.10826 D43 -1.01273 -0.00055 -0.01805 -0.00794 -0.02599 -1.03873 D44 1.04801 -0.00011 -0.01697 -0.00701 -0.02398 1.02403 D45 1.01829 -0.00023 -0.01654 -0.00711 -0.02365 0.99464 D46 -3.12560 -0.00060 -0.01709 -0.00966 -0.02675 3.13084 D47 -1.06485 -0.00017 -0.01601 -0.00873 -0.02474 -1.08959 D48 0.00211 -0.00021 -0.00862 -0.00270 -0.01133 -0.00922 D49 -3.12624 -0.00030 -0.00917 -0.00291 -0.01208 -3.13831 D50 2.08163 -0.00031 -0.00730 -0.00329 -0.01058 2.07105 D51 -1.04671 -0.00040 -0.00784 -0.00349 -0.01133 -1.05805 D52 -2.09571 0.00016 -0.00680 -0.00374 -0.01054 -2.10625 D53 1.05914 0.00007 -0.00735 -0.00394 -0.01129 1.04785 D54 1.01075 -0.00016 0.00218 -0.00396 -0.00177 1.00898 D55 3.10495 -0.00012 0.00257 -0.00421 -0.00164 3.10331 D56 -1.09020 -0.00008 0.00279 -0.00398 -0.00118 -1.09138 D57 -1.14331 0.00030 0.00307 -0.00108 0.00198 -1.14133 D58 0.95089 0.00034 0.00345 -0.00133 0.00212 0.95301 D59 3.03892 0.00038 0.00368 -0.00110 0.00257 3.04150 D60 3.08384 -0.00020 0.00219 -0.00312 -0.00094 3.08290 D61 -1.10515 -0.00016 0.00257 -0.00337 -0.00080 -1.10595 D62 0.98289 -0.00012 0.00280 -0.00314 -0.00035 0.98254 D63 2.37437 -0.00002 0.00301 -0.00900 -0.00599 2.36838 D64 -0.80194 -0.00011 0.00137 -0.00451 -0.00314 -0.80508 D65 -1.74650 -0.00023 0.00151 -0.01008 -0.00857 -1.75507 D66 1.36037 -0.00032 -0.00013 -0.00559 -0.00572 1.35465 D67 0.31683 -0.00011 0.00187 -0.00857 -0.00671 0.31013 D68 -2.85948 -0.00019 0.00022 -0.00408 -0.00386 -2.86334 D69 -0.01482 0.00015 0.00237 -0.00158 0.00079 -0.01403 D70 3.14081 0.00011 0.00191 -0.00155 0.00036 3.14117 D71 3.10564 0.00002 0.00010 0.00023 0.00033 3.10596 D72 -0.02192 -0.00002 -0.00037 0.00026 -0.00011 -0.02203 D73 2.87774 -0.00001 0.00179 -0.00166 0.00013 2.87788 D74 -0.26545 -0.00002 0.00145 -0.00144 0.00001 -0.26544 D75 -0.27862 0.00003 0.00229 -0.00170 0.00059 -0.27803 D76 2.86138 0.00002 0.00194 -0.00148 0.00046 2.86184 D77 3.13093 -0.00002 -0.00061 0.00014 -0.00047 3.13045 D78 -0.02806 -0.00004 -0.00076 -0.00002 -0.00078 -0.02884 D79 -0.00909 -0.00002 -0.00027 -0.00008 -0.00035 -0.00944 D80 3.11511 -0.00003 -0.00042 -0.00024 -0.00066 3.11445 D81 -3.13398 0.00002 0.00065 -0.00016 0.00049 -3.13349 D82 -0.00190 0.00005 0.00070 0.00045 0.00115 -0.00075 D83 0.00606 0.00002 0.00031 0.00005 0.00036 0.00642 D84 3.13813 0.00004 0.00037 0.00066 0.00103 3.13916 D85 0.00605 0.00001 -0.00001 0.00005 0.00004 0.00609 D86 3.13862 0.00000 0.00004 -0.00009 -0.00006 3.13856 D87 -3.11838 0.00002 0.00014 0.00021 0.00035 -3.11803 D88 0.01418 0.00001 0.00019 0.00007 0.00025 0.01444 D89 3.13841 0.00001 0.00051 -0.00032 0.00019 3.13860 D90 0.00013 0.00001 0.00026 0.00001 0.00027 0.00040 D91 0.00582 0.00001 0.00046 -0.00018 0.00028 0.00610 D92 -3.13246 0.00001 0.00021 0.00015 0.00036 -3.13210 D93 -3.14139 -0.00001 -0.00047 0.00029 -0.00018 -3.14157 D94 0.00398 -0.00002 -0.00048 -0.00004 -0.00052 0.00347 D95 -0.00312 -0.00001 -0.00023 -0.00003 -0.00026 -0.00338 D96 -3.14093 -0.00002 -0.00023 -0.00037 -0.00060 -3.14152 D97 -0.00004 -0.00001 -0.00006 0.00000 -0.00006 -0.00010 D98 -3.13209 -0.00003 -0.00012 -0.00061 -0.00072 -3.13281 D99 3.13776 0.00001 -0.00006 0.00034 0.00028 3.13804 D100 0.00571 -0.00001 -0.00011 -0.00027 -0.00039 0.00532 D101 -3.12905 -0.00002 0.00001 -0.00030 -0.00029 -3.12934 D102 0.01434 -0.00009 -0.00096 -0.00059 -0.00154 0.01280 D103 0.00004 0.00006 0.00052 -0.00011 0.00041 0.00046 D104 -3.13975 -0.00002 -0.00045 -0.00040 -0.00084 -3.14059 D105 -0.00822 -0.00011 -0.00125 0.00015 -0.00110 -0.00931 D106 3.12956 0.00004 -0.00038 0.00089 0.00051 3.13006 D107 -3.13702 -0.00020 -0.00178 -0.00004 -0.00182 -3.13884 D108 0.00075 -0.00005 -0.00091 0.00070 -0.00022 0.00053 D109 3.14089 -0.00002 -0.00003 -0.00005 -0.00008 3.14081 D110 -0.00097 -0.00002 0.00024 -0.00051 -0.00027 -0.00124 D111 -0.00251 0.00005 0.00095 0.00024 0.00119 -0.00133 D112 3.13881 0.00005 0.00122 -0.00022 0.00099 3.13981 D113 -3.14078 -0.00003 -0.00038 0.00009 -0.00029 -3.14107 D114 0.00039 0.00001 -0.00003 -0.00008 -0.00012 0.00028 D115 0.00108 -0.00003 -0.00065 0.00055 -0.00010 0.00099 D116 -3.14093 0.00001 -0.00030 0.00038 0.00008 -3.14086 D117 -0.00028 0.00004 0.00027 0.00003 0.00030 0.00001 D118 3.14148 0.00007 0.00069 -0.00007 0.00062 -3.14109 D119 -3.14145 0.00000 -0.00008 0.00020 0.00012 -3.14133 D120 0.00032 0.00003 0.00034 0.00010 0.00044 0.00076 D121 3.13720 0.00015 0.00137 0.00006 0.00143 3.13863 D122 -0.00063 0.00000 0.00052 -0.00066 -0.00014 -0.00078 D123 -0.00456 0.00012 0.00096 0.00016 0.00112 -0.00344 D124 3.14079 -0.00003 0.00011 -0.00057 -0.00046 3.14034 Item Value Threshold Converged? Maximum Force 0.001322 0.000002 NO RMS Force 0.000258 0.000001 NO Maximum Displacement 0.133843 0.000006 NO RMS Displacement 0.035586 0.000004 NO Predicted change in Energy=-6.770151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982370 7.967768 6.705526 2 9 0 -2.000009 10.821935 2.774144 3 9 0 2.387566 9.335104 -0.081711 4 8 0 1.098867 8.435011 4.470459 5 7 0 1.121202 11.242673 5.087756 6 7 0 2.144499 10.963868 5.941645 7 7 0 2.690283 12.701365 4.583395 8 7 0 -0.490298 7.376109 6.503241 9 7 0 3.772069 4.184490 12.004617 10 6 0 3.053498 11.864138 5.596787 11 6 0 1.468981 12.276272 4.290832 12 6 0 -0.103120 10.456880 5.105075 13 6 0 -0.048920 9.205005 4.170666 14 6 0 -1.353112 8.344703 4.379600 15 6 0 -1.382898 7.114853 3.448142 16 6 0 -1.473973 7.890935 5.815651 17 6 0 -2.192435 7.254796 8.065315 18 6 0 -0.869349 7.014863 7.786985 19 6 0 2.986048 4.664043 11.292046 20 6 0 0.122022 6.417223 8.699133 21 6 0 -0.121395 6.327756 10.081824 22 6 0 0.810418 5.751983 10.934171 23 6 0 2.019859 5.255681 10.416211 24 6 0 2.278410 5.346014 9.038007 25 6 0 1.336805 5.921135 8.194131 26 6 0 0.073801 9.648016 2.709337 27 6 0 1.189456 9.283730 1.946872 28 6 0 1.295476 9.704186 0.627336 29 6 0 0.327414 10.485242 0.009952 30 6 0 -0.790308 10.856032 0.756880 31 6 0 -0.893881 10.435813 2.075784 32 1 0 4.009842 11.922543 6.098265 33 1 0 0.811555 12.684323 3.536910 34 1 0 0.925844 7.993872 5.326048 35 1 0 -2.211468 8.980035 4.149705 36 1 0 -2.743145 7.040575 8.968943 37 1 0 -1.039009 6.725273 10.501027 38 1 0 0.612554 5.691362 11.998372 39 1 0 3.210262 4.963938 8.636425 40 1 0 1.534896 5.982245 7.130905 41 1 0 1.966398 8.674462 2.388621 42 1 0 0.446179 10.792772 -1.022344 43 1 0 -1.579650 11.464305 0.330514 44 1 0 -0.934140 11.104401 4.824211 45 1 0 -0.245679 10.134535 6.136434 46 1 0 -0.502719 6.490136 3.614436 47 1 0 -2.276854 6.516444 3.640774 48 1 0 -1.398832 7.424165 2.400903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956518 0.000000 3 F 8.761987 5.442186 0.000000 4 O 4.676574 4.263558 4.815928 0.000000 5 N 5.493768 3.907912 5.653838 2.874808 0.000000 6 N 5.987062 5.218251 6.244419 3.106904 1.361615 7 N 7.686961 5.366981 5.760778 4.554902 2.200949 8 N 2.569320 5.297085 7.448581 2.789072 4.421634 9 N 9.381685 12.750458 13.210791 9.054085 10.231716 10 C 7.269299 5.881447 6.251785 4.104644 2.092629 11 C 6.648946 4.055777 5.349149 3.863229 1.350690 12 C 4.128826 3.027324 5.862137 2.436282 1.454901 13 C 4.069570 2.893352 4.902663 1.414278 2.522366 14 C 2.864698 3.022026 5.905663 2.455324 3.875815 15 C 3.727778 3.818057 5.621901 2.991172 5.098799 16 C 1.753010 4.256552 7.195553 2.953823 4.301037 17 C 1.726659 6.384199 9.574870 5.014835 5.979065 18 C 2.557820 6.395370 8.826516 4.109749 5.396527 19 C 8.220267 11.633360 12.310132 8.019707 9.233052 20 C 4.001989 7.681796 9.526276 4.786165 6.109449 21 C 4.719556 8.782313 10.892037 6.116941 7.116261 22 C 6.097244 10.009443 11.690843 7.004386 8.026509 23 C 6.793150 10.273447 11.268685 6.805022 8.064992 24 C 6.323754 9.355563 9.954598 5.638769 7.191259 25 C 5.005989 8.032958 9.013814 4.499101 6.165616 26 C 5.304050 2.383899 3.638870 2.371433 3.049075 27 C 6.463798 3.636364 2.356534 2.664024 3.702333 28 C 7.632793 4.088811 1.353377 4.052044 4.721510 29 C 7.881819 3.629190 2.361238 4.969378 5.194987 30 C 6.966606 2.352423 3.621510 4.818817 4.749720 31 C 5.646906 1.363934 4.078509 3.702529 3.712621 32 H 8.056056 6.955531 6.893382 4.825598 3.134899 33 H 6.832268 3.457627 5.176436 4.360128 2.139943 34 H 4.144609 4.803204 5.760156 0.978045 3.263381 35 H 2.855030 2.308567 6.259558 3.370201 4.135959 36 H 2.457635 7.295647 10.653797 6.077982 6.903218 37 H 4.441427 8.798345 11.425716 6.622799 7.374071 38 H 6.791150 10.873575 12.741897 8.027053 8.878761 39 H 7.148430 9.789248 9.787227 5.819072 7.508644 40 H 4.952670 7.409421 7.999409 3.644743 5.658420 41 H 6.604952 4.526882 2.591596 2.268038 3.820392 42 H 8.913786 4.516416 2.603569 6.012980 6.163715 43 H 7.405010 2.561381 4.521308 5.787074 5.474950 44 H 4.192024 2.327797 6.183220 3.374004 2.076777 45 H 3.536697 3.854242 6.799882 2.733434 2.048428 46 H 4.229292 4.659663 5.487175 2.660901 5.233966 47 H 3.463640 4.400562 6.599890 3.970487 5.998148 48 H 4.618753 3.470672 4.914455 3.397554 5.305728 6 7 8 9 10 6 N 0.000000 7 N 2.271919 0.000000 8 N 4.486598 6.493093 0.000000 9 N 9.239512 11.348213 7.656327 0.000000 10 C 1.325025 1.363758 5.789866 10.027643 0.000000 11 C 2.214477 1.325849 5.722335 11.414185 2.094293 12 C 2.451260 3.621183 3.405279 10.097705 3.490901 13 C 3.322808 4.460730 2.996761 10.058643 4.327794 14 C 4.640398 5.947359 2.488468 10.085422 5.769417 15 C 5.785759 7.006334 3.193528 10.410282 6.844997 16 C 4.748909 6.480719 1.305926 8.919753 6.027623 17 C 6.089022 8.101223 2.313453 7.779472 7.406718 18 C 5.299358 7.434397 1.386426 6.880566 6.610685 19 C 8.307996 10.473396 6.509450 1.164284 9.180517 20 C 5.689124 7.938872 2.473124 5.406862 6.920042 21 C 6.615806 8.874747 3.747184 4.842498 7.800450 22 C 7.339540 9.600008 4.895181 3.517707 8.418879 23 C 7.254011 9.482058 5.109642 2.596290 8.244208 24 C 6.416048 8.608972 4.267560 3.518654 7.411390 25 C 5.581686 7.800053 2.883463 4.844198 6.709136 26 C 4.057964 4.436329 4.457968 11.398664 4.703951 27 C 4.437700 4.569898 5.217383 11.568507 4.843040 28 C 5.527162 5.155480 6.567739 12.885771 5.696619 29 C 6.222207 5.604528 7.245561 13.979882 6.367543 30 C 5.958733 5.491992 6.724621 13.850499 6.262253 31 C 4.945247 4.926161 5.396947 12.626632 5.478993 32 H 2.103115 2.154676 6.409783 9.737504 1.081427 33 H 3.243371 2.150591 6.218607 12.357745 3.153110 34 H 3.268785 5.081857 1.942388 8.198516 4.424835 35 H 5.110879 6.169566 3.327782 10.977231 6.175108 36 H 6.960303 8.988866 3.356723 7.734375 8.260706 37 H 6.992023 9.199982 4.087416 5.644717 8.198056 38 H 8.174969 10.413404 5.852446 3.500463 9.221804 39 H 6.663096 8.750154 4.905424 3.502554 7.541666 40 H 5.157764 7.278139 2.537367 5.655964 6.265488 41 H 4.230494 4.642951 4.964995 10.765113 4.652757 42 H 7.170126 6.332696 8.317753 14.981076 7.194361 43 H 6.753111 6.152207 7.483488 14.762157 7.025636 44 H 3.278174 3.967962 4.112943 11.026867 4.132230 45 H 2.537456 4.197668 2.793439 9.272589 3.763949 46 H 5.695431 7.050781 3.021637 9.694583 6.742127 47 H 6.679966 7.988381 3.482028 10.582124 7.799773 48 H 6.133640 7.023743 4.202013 11.378270 7.053387 11 12 13 14 15 11 C 0.000000 12 C 2.538638 0.000000 13 C 3.427994 1.563090 0.000000 14 C 4.840384 2.559313 1.576289 0.000000 15 C 5.956810 3.943654 2.582687 1.543060 0.000000 16 C 5.497020 2.994700 2.542347 1.510879 2.493130 17 C 7.271032 4.835452 4.854509 3.934064 4.689694 18 C 6.735970 4.430262 4.306690 3.689549 4.370273 19 C 10.452967 9.021005 8.974710 8.953072 9.307040 20 C 7.454922 5.411725 5.320522 4.954752 5.506758 21 C 8.452793 6.466685 6.574617 6.172565 6.798283 22 C 9.334560 7.546454 7.642436 7.373295 7.918882 23 C 9.333404 7.730955 7.673580 7.573617 7.974288 24 C 8.439154 6.874634 6.633196 6.624262 6.912349 25 C 7.459288 5.673502 5.375156 5.259276 5.598764 26 C 3.369775 2.534783 1.531928 2.554307 3.014087 27 C 3.811508 3.608502 2.546573 3.642059 3.684406 28 C 4.479613 4.751081 3.822535 4.789854 4.672824 29 C 4.778797 5.113360 4.369460 5.147805 5.109387 30 C 4.428350 4.420220 3.863869 4.443829 4.646555 31 C 3.725163 3.130870 2.572426 3.145027 3.626469 32 H 3.138138 4.477840 5.251114 6.672032 7.695367 33 H 1.080330 2.873547 3.639741 4.922215 5.986860 34 H 4.439101 2.678433 1.936986 2.492486 3.103143 35 H 4.942752 2.745712 2.174319 1.092369 2.158152 36 H 8.187749 5.793992 5.913295 4.969408 5.686390 37 H 8.698858 6.626996 6.870431 6.339802 7.072003 38 H 10.173528 8.410701 8.605592 8.303599 8.894638 39 H 8.682537 7.322659 6.967920 7.097501 7.255469 40 H 6.905443 5.177784 4.653780 4.635891 4.833122 41 H 4.103519 3.852148 2.742019 3.884828 3.843534 42 H 5.610413 6.161155 5.452842 6.197700 6.071067 43 H 5.063355 5.098184 4.711087 5.116476 5.355002 44 H 2.726309 1.090304 2.195095 2.826508 4.243990 45 H 3.306560 1.089922 2.183342 2.741601 4.199841 46 H 6.150161 4.256377 2.808174 2.179006 1.092081 47 H 6.901411 4.732476 3.531690 2.177543 1.092866 48 H 5.944671 4.264830 2.850564 2.182824 1.092079 16 17 18 19 20 16 C 0.000000 17 C 2.445782 0.000000 18 C 2.240364 1.373169 0.000000 19 C 7.765020 6.628762 5.716284 0.000000 20 C 3.610194 2.541647 1.473772 4.242580 0.000000 21 C 4.740594 3.035608 2.509549 3.726766 1.406801 22 C 5.999401 4.416549 3.784345 2.458670 2.431425 23 C 6.349534 5.221742 4.284282 1.432008 2.810573 24 C 5.562426 4.957624 3.776043 2.458969 2.431529 25 C 4.175853 3.775020 2.495821 3.727917 1.405997 26 C 3.890003 6.288866 5.797028 10.343311 6.805733 27 C 4.899101 7.279362 6.594949 10.578352 7.412780 28 C 6.154376 8.572548 7.948553 11.916255 8.794034 29 C 6.609203 9.037383 8.599884 12.970750 9.596501 30 C 5.903419 8.267290 8.011441 12.790282 9.144110 31 C 4.560648 6.905041 6.657425 11.545850 7.813441 32 H 6.812192 8.007833 7.123453 8.983838 7.224139 33 H 5.778656 7.681808 7.282262 11.366418 8.148652 34 H 2.451414 4.215861 3.199591 7.136199 3.809154 35 H 2.122595 4.278880 4.346606 9.831327 5.719307 36 H 3.503878 1.079683 2.215581 6.623321 2.944580 37 H 4.847754 2.746539 2.734717 4.590803 2.165574 38 H 6.886055 5.077522 4.656552 2.681000 3.413572 39 H 6.202107 5.896044 4.644466 2.681890 3.413677 40 H 3.798195 4.047901 2.697616 4.599847 2.155170 41 H 4.918801 7.178872 6.319656 9.818051 6.951216 42 H 7.672406 10.102728 9.675096 13.987726 10.665722 43 H 6.547279 8.827379 8.712119 13.683726 9.919804 44 H 3.405986 5.187247 5.050401 9.933730 6.172531 45 H 2.577858 3.975342 3.584081 8.182340 4.530015 46 H 2.784047 4.821843 4.221364 8.628546 5.123452 47 H 2.695168 4.486519 4.406876 9.469503 5.599236 48 H 3.447321 5.722242 5.427500 10.290669 6.557029 21 22 23 24 25 21 C 0.000000 22 C 1.387907 0.000000 23 C 2.417876 1.406181 0.000000 24 C 2.795073 2.432128 1.405153 0.000000 25 C 2.419725 2.795267 2.418064 1.389069 0.000000 26 C 8.088003 9.130695 9.081611 7.963642 6.750391 27 C 8.754059 9.663770 9.415118 8.183864 7.096266 28 C 10.138794 11.049256 10.776642 9.523614 8.459880 29 C 10.905444 11.915352 11.768726 10.569949 9.425005 30 C 10.387844 11.497430 11.513628 10.409341 9.175538 31 C 9.031585 10.164345 10.241404 9.189234 7.924168 32 H 8.014829 8.467474 8.188512 7.408824 6.895989 33 H 9.171272 10.137890 10.196543 9.287869 8.228384 34 H 5.146849 6.040732 5.882543 4.755968 3.562446 35 H 6.825908 8.098215 8.428762 7.567073 6.189061 36 H 2.936016 4.260329 5.288349 5.300219 4.301101 37 H 1.084328 2.134312 3.394638 3.879182 3.407771 38 H 2.148682 1.084135 2.161842 3.414396 3.879380 39 H 3.879319 3.414661 2.160975 1.084250 2.149812 40 H 3.401558 3.878495 3.399459 2.143512 1.083247 41 H 8.309709 9.105141 8.725429 7.442463 6.456093 42 H 11.981697 12.980774 12.805327 11.585979 10.462766 43 H 11.117495 12.279275 12.378399 11.319830 10.053303 44 H 7.149782 8.308037 8.614180 7.825317 6.586334 45 H 5.483896 6.583342 6.874036 6.141668 4.948849 46 H 6.480654 7.473133 7.358764 6.201517 4.968018 47 H 6.794757 7.956713 8.121441 7.158943 5.843456 48 H 7.863237 8.971825 8.979695 7.867145 6.580600 26 27 28 29 30 26 C 0.000000 27 C 1.399552 0.000000 28 C 2.414617 1.388956 0.000000 29 C 2.837595 2.436885 1.388652 0.000000 30 C 2.453176 2.794223 2.386216 1.394521 0.000000 31 C 1.399435 2.384158 2.725172 2.400348 1.388099 32 H 5.670161 5.670271 6.497688 7.259040 7.260115 33 H 3.232385 3.772938 4.192972 4.184469 3.692854 34 H 3.210817 3.626576 5.013951 5.901349 5.658130 35 H 2.782681 4.063372 5.022961 5.084204 4.129204 36 H 7.342792 8.355033 9.643013 10.077578 9.263328 37 H 8.395905 9.202464 10.574192 11.227963 10.586474 38 H 10.110962 10.689742 12.077649 12.914519 12.450421 39 H 8.179752 8.215496 9.501677 10.640096 10.621137 40 H 5.926461 6.155756 7.497105 8.511344 8.353955 41 H 2.152346 1.081660 2.147696 3.409290 3.875726 42 H 3.921043 3.412611 2.151225 1.083658 2.167612 43 H 3.419299 3.877560 3.384150 2.167537 1.083903 44 H 2.758567 4.012927 4.954347 5.015174 4.077444 45 H 3.476171 4.509536 5.736770 6.163215 5.454977 46 H 3.335234 3.667205 4.741982 5.444474 5.225838 47 H 4.024910 4.747892 5.657213 5.976323 5.418366 48 H 2.685012 3.219218 3.950106 4.250502 3.853676 31 32 33 34 35 31 C 0.000000 32 H 6.514385 0.000000 33 H 3.177923 4.167720 0.000000 34 H 4.454064 5.053891 5.021395 0.000000 35 H 2.855954 7.152617 4.820366 3.492710 0.000000 36 H 7.903357 8.813468 8.602020 5.257465 5.221995 37 H 9.207274 8.478610 9.350604 5.678944 6.840899 38 H 11.101212 9.229325 10.978955 7.065381 8.966160 39 H 9.477732 7.450084 9.558409 5.035639 8.102767 40 H 7.161527 6.517579 7.639232 2.770397 5.648852 41 H 3.373636 5.337335 4.327957 3.189739 4.544156 42 H 3.394345 8.042335 4.949572 6.954567 6.090911 43 H 2.138702 8.044834 4.181779 6.578508 4.599676 44 H 2.828865 5.170640 2.683420 3.658794 2.568941 45 H 4.123083 4.616046 3.791660 2.571309 3.023952 46 H 4.253096 7.486230 6.332557 2.689169 3.066909 47 H 4.441088 8.647988 6.898680 3.908991 2.516459 48 H 3.070944 7.947303 5.817695 3.779571 2.477784 36 37 38 39 40 36 H 0.000000 37 H 2.313175 0.000000 38 H 4.717895 2.457371 0.000000 39 H 6.313956 4.963401 4.310444 0.000000 40 H 4.774943 4.305206 4.962617 2.471920 0.000000 41 H 8.255302 8.868086 10.152787 7.372261 5.470236 42 H 11.138967 12.310095 13.985390 11.614959 9.529006 43 H 9.774741 11.233435 13.201195 11.583876 9.273548 44 H 6.079966 7.170356 9.119312 8.331526 6.136242 45 H 4.881909 5.594830 7.405449 6.702876 4.626115 46 H 5.830372 6.911442 8.495425 6.429298 4.095776 47 H 5.374153 6.974162 8.881378 7.581242 5.195750 48 H 6.715166 8.138177 9.957896 8.134998 5.749679 41 42 43 44 45 41 H 0.000000 42 H 4.293366 0.000000 43 H 4.959182 2.526888 0.000000 44 H 4.499981 6.015364 4.554067 0.000000 45 H 4.590338 7.222191 6.103808 1.771030 0.000000 46 H 3.517164 6.396313 6.056920 4.789689 4.439391 47 H 4.922409 6.888147 5.993767 4.924709 4.841960 48 H 3.590009 5.144920 4.543339 4.430857 4.757106 46 47 48 46 H 0.000000 47 H 1.774526 0.000000 48 H 1.774287 1.769791 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): 0.2264309 0.0713888 0.0648566 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 3103.0950962459 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000243 0.001621 -0.004527 Rot= 1.000000 -0.000201 -0.000012 0.000050 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 5.11D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1106 308. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3685 3578. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44138728 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031003 -0.000183274 -0.000144014 2 9 -0.000166313 0.000020473 0.000190315 3 9 -0.000537422 0.000190601 0.000286732 4 8 -0.000478330 0.000190490 -0.000733084 5 7 -0.000958982 -0.000783343 -0.000223037 6 7 0.000072062 0.000500617 -0.000328821 7 7 -0.000569787 -0.000512762 0.000265186 8 7 -0.000230948 -0.000250567 0.000113210 9 7 -0.000244623 0.000041800 -0.000186832 10 6 0.000697985 0.000007451 0.000212495 11 6 0.000312643 0.000418693 0.000000687 12 6 0.000410736 0.000231326 0.000029247 13 6 0.000638181 -0.000160935 0.000271445 14 6 0.000210893 -0.000027879 0.000120749 15 6 -0.000000275 0.000072952 0.000080162 16 6 0.000085495 0.000195778 -0.000020594 17 6 0.000066558 0.000145349 0.000227414 18 6 -0.000074987 -0.000022154 -0.000082672 19 6 0.000339876 -0.000034297 0.000259347 20 6 -0.000011428 0.000009747 0.000072160 21 6 0.000177248 -0.000106477 -0.000057671 22 6 -0.000079301 0.000067916 -0.000289861 23 6 0.000075950 -0.000099552 0.000014652 24 6 -0.000329461 0.000135304 0.000062083 25 6 0.000033006 -0.000039839 0.000035256 26 6 0.000119302 0.000081186 0.000004487 27 6 -0.000097505 0.000010469 0.000034687 28 6 0.000703564 -0.000256747 -0.000489115 29 6 -0.000129967 0.000037523 0.000127038 30 6 0.000076532 -0.000049193 0.000030421 31 6 0.000234739 0.000035856 -0.000062200 32 1 0.000106399 0.000025262 0.000046837 33 1 -0.000085396 -0.000059620 -0.000168447 34 1 -0.000008248 0.000019138 0.000248520 35 1 -0.000126874 0.000061284 -0.000130131 36 1 0.000013931 -0.000026963 0.000095978 37 1 -0.000095162 0.000072379 0.000029254 38 1 0.000030212 -0.000027723 0.000102904 39 1 0.000096117 -0.000044235 0.000003915 40 1 -0.000014765 0.000042265 -0.000072017 41 1 0.000007883 0.000039128 0.000061822 42 1 0.000068529 -0.000010584 -0.000058581 43 1 -0.000086081 0.000038443 0.000015852 44 1 -0.000129118 0.000059855 -0.000080898 45 1 -0.000097454 0.000014116 0.000167635 46 1 0.000081540 0.000010859 0.000029733 47 1 -0.000098930 -0.000091964 0.000021914 48 1 0.000022979 0.000011851 -0.000134160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958982 RMS 0.000230644 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 0.000635289 RMS 0.000131619 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.17D-05 DEPred=-6.77D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 3.5676D-01 2.5366D-01 Trust test= 9.12D-01 RLast= 8.46D-02 DXMaxT set to 2.54D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00228 0.00261 0.00494 0.00725 0.00865 Eigenvalues --- 0.01011 0.01109 0.01215 0.01477 0.01545 Eigenvalues --- 0.01635 0.01674 0.01718 0.01738 0.01894 Eigenvalues --- 0.02015 0.02022 0.02085 0.02091 0.02118 Eigenvalues --- 0.02118 0.02128 0.02129 0.02145 0.02161 Eigenvalues --- 0.02161 0.02167 0.02188 0.02192 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02299 0.02403 Eigenvalues --- 0.02451 0.02506 0.02915 0.04276 0.04396 Eigenvalues --- 0.05014 0.05356 0.05438 0.05507 0.05569 Eigenvalues --- 0.05871 0.06916 0.07871 0.09664 0.12735 Eigenvalues --- 0.15879 0.15926 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16029 0.16173 0.17279 Eigenvalues --- 0.18288 0.19014 0.20343 0.21993 0.22168 Eigenvalues --- 0.22403 0.22794 0.22913 0.23543 0.23716 Eigenvalues --- 0.23790 0.23864 0.24585 0.24958 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25112 0.25352 Eigenvalues --- 0.26146 0.26635 0.28211 0.28659 0.29021 Eigenvalues --- 0.29631 0.31991 0.32674 0.34077 0.34372 Eigenvalues --- 0.34445 0.34513 0.34682 0.34864 0.35240 Eigenvalues --- 0.35269 0.35371 0.35386 0.35416 0.35458 Eigenvalues --- 0.35521 0.35690 0.35802 0.35805 0.35946 Eigenvalues --- 0.37609 0.38199 0.40515 0.41142 0.41863 Eigenvalues --- 0.42355 0.43004 0.44037 0.44762 0.44850 Eigenvalues --- 0.45991 0.46075 0.46121 0.46368 0.46435 Eigenvalues --- 0.47163 0.47518 0.47696 0.48820 0.50668 Eigenvalues --- 0.51723 0.52168 0.52684 0.54587 0.58368 Eigenvalues --- 0.61745 0.63633 1.25367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.77344821D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66966 0.09723 0.07105 0.05821 0.10385 Iteration 1 RMS(Cart)= 0.00988869 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31271 0.00008 0.00088 -0.00042 0.00046 3.31317 R2 3.26291 0.00014 -0.00007 0.00059 0.00052 3.26343 R3 2.57746 0.00024 0.00003 0.00050 0.00053 2.57799 R4 2.55751 -0.00064 -0.00046 -0.00088 -0.00133 2.55618 R5 2.67260 -0.00061 -0.00043 -0.00081 -0.00124 2.67135 R6 1.84824 0.00021 -0.00062 0.00103 0.00042 1.84865 R7 2.57308 0.00026 0.00044 -0.00014 0.00029 2.57337 R8 2.55243 0.00011 0.00002 0.00053 0.00055 2.55298 R9 2.74936 -0.00058 -0.00029 -0.00130 -0.00159 2.74777 R10 2.50393 -0.00001 -0.00011 0.00004 -0.00007 2.50386 R11 2.57713 -0.00010 0.00014 -0.00038 -0.00024 2.57689 R12 2.50549 -0.00014 0.00007 -0.00080 -0.00073 2.50477 R13 2.46784 -0.00003 -0.00026 -0.00004 -0.00030 2.46754 R14 2.61997 -0.00002 0.00017 -0.00039 -0.00022 2.61975 R15 2.20018 -0.00030 0.00003 -0.00030 -0.00027 2.19991 R16 2.04360 0.00012 0.00002 0.00025 0.00027 2.04387 R17 2.04153 0.00015 -0.00007 0.00053 0.00046 2.04199 R18 2.95381 -0.00012 0.00023 -0.00052 -0.00028 2.95353 R19 2.06038 0.00016 -0.00013 0.00069 0.00055 2.06093 R20 2.05965 0.00017 -0.00013 0.00068 0.00055 2.06020 R21 2.97876 0.00014 0.00001 -0.00015 -0.00014 2.97862 R22 2.89492 -0.00008 0.00013 -0.00023 -0.00010 2.89483 R23 2.91596 0.00000 -0.00014 0.00022 0.00008 2.91604 R24 2.85515 0.00021 0.00019 -0.00019 -0.00001 2.85514 R25 2.06428 0.00016 -0.00009 0.00067 0.00058 2.06486 R26 2.06373 0.00007 -0.00013 0.00039 0.00027 2.06400 R27 2.06522 0.00013 -0.00019 0.00075 0.00056 2.06578 R28 2.06373 0.00013 -0.00001 0.00048 0.00047 2.06420 R29 2.59491 -0.00007 -0.00006 0.00008 0.00002 2.59493 R30 2.04030 0.00008 -0.00004 0.00030 0.00026 2.04056 R31 2.78503 -0.00004 -0.00005 -0.00001 -0.00006 2.78497 R32 2.70610 0.00011 -0.00019 0.00057 0.00038 2.70648 R33 2.65847 -0.00009 0.00012 -0.00043 -0.00030 2.65816 R34 2.65695 -0.00006 0.00024 -0.00055 -0.00031 2.65664 R35 2.62276 -0.00006 -0.00021 0.00021 0.00000 2.62277 R36 2.04908 0.00012 -0.00009 0.00053 0.00044 2.04952 R37 2.65730 -0.00002 0.00022 -0.00040 -0.00019 2.65711 R38 2.04872 0.00010 -0.00003 0.00035 0.00033 2.04905 R39 2.65535 -0.00006 0.00010 -0.00031 -0.00021 2.65514 R40 2.62496 -0.00005 -0.00021 0.00025 0.00004 2.62500 R41 2.04894 0.00010 0.00001 0.00029 0.00030 2.04923 R42 2.04704 0.00007 -0.00009 0.00034 0.00025 2.04729 R43 2.64477 -0.00001 0.00005 -0.00003 0.00002 2.64479 R44 2.64455 -0.00015 -0.00013 -0.00010 -0.00023 2.64432 R45 2.62475 0.00014 0.00011 0.00017 0.00028 2.62503 R46 2.04404 0.00001 -0.00004 0.00010 0.00006 2.04410 R47 2.62417 0.00008 0.00019 -0.00003 0.00016 2.62434 R48 2.63526 0.00004 -0.00019 0.00031 0.00011 2.63538 R49 2.04782 0.00006 -0.00002 0.00025 0.00023 2.04805 R50 2.62313 -0.00006 0.00000 -0.00010 -0.00010 2.62303 R51 2.04828 0.00008 -0.00008 0.00037 0.00029 2.04857 A1 1.55881 0.00014 0.00014 -0.00013 0.00001 1.55882 A2 1.86234 -0.00005 -0.00078 0.00120 0.00042 1.86276 A3 1.91048 -0.00033 -0.00059 -0.00024 -0.00082 1.90966 A4 2.11107 0.00028 -0.00044 0.00062 0.00019 2.11126 A5 2.26140 0.00005 0.00097 -0.00034 0.00064 2.26204 A6 1.78568 0.00047 0.00110 0.00000 0.00111 1.78678 A7 1.78490 0.00052 0.00096 0.00023 0.00120 1.78610 A8 1.96525 0.00015 -0.00002 0.00027 0.00024 1.96549 A9 2.01286 -0.00057 -0.00127 -0.00002 -0.00129 2.01156 A10 2.12079 0.00030 0.00071 0.00009 0.00080 2.12159 A11 2.14952 0.00026 0.00057 -0.00008 0.00049 2.15001 A12 1.93086 -0.00010 -0.00021 0.00002 -0.00019 1.93068 A13 2.14611 -0.00001 -0.00036 0.00042 0.00005 2.14616 A14 2.20613 0.00011 0.00057 -0.00042 0.00016 2.20629 A15 1.97825 -0.00032 -0.00094 0.00008 -0.00087 1.97738 A16 1.89396 0.00009 0.00083 -0.00098 -0.00015 1.89381 A17 1.85570 0.00014 0.00040 0.00028 0.00067 1.85638 A18 1.92632 0.00000 -0.00051 -0.00037 -0.00088 1.92544 A19 1.91065 0.00017 0.00075 0.00043 0.00118 1.91183 A20 1.89622 -0.00006 -0.00048 0.00061 0.00013 1.89635 A21 1.91502 0.00025 0.00102 0.00049 0.00151 1.91653 A22 1.92435 -0.00003 -0.00089 0.00071 -0.00018 1.92417 A23 1.86987 -0.00009 0.00009 -0.00006 0.00003 1.86990 A24 1.90624 -0.00005 0.00015 -0.00014 0.00001 1.90625 A25 1.91922 -0.00022 -0.00095 -0.00021 -0.00116 1.91806 A26 1.92895 0.00014 0.00059 -0.00079 -0.00020 1.92876 A27 1.95083 -0.00014 -0.00048 0.00001 -0.00047 1.95036 A28 1.93487 0.00028 -0.00023 0.00064 0.00041 1.93528 A29 1.88054 -0.00006 0.00049 -0.00069 -0.00021 1.88033 A30 1.91010 -0.00007 0.00060 -0.00087 -0.00027 1.90983 A31 1.89795 0.00007 -0.00008 0.00018 0.00010 1.89805 A32 1.88794 -0.00009 -0.00029 0.00076 0.00047 1.88841 A33 1.92672 -0.00010 -0.00020 -0.00035 -0.00055 1.92617 A34 1.92389 0.00004 -0.00002 0.00048 0.00046 1.92435 A35 1.93200 0.00005 0.00007 0.00002 0.00008 1.93208 A36 1.89569 0.00002 0.00016 -0.00007 0.00009 1.89578 A37 1.89632 0.00000 0.00007 -0.00042 -0.00035 1.89597 A38 1.88828 -0.00001 -0.00008 0.00035 0.00027 1.88855 A39 1.98028 -0.00020 -0.00025 0.00008 -0.00017 1.98011 A40 2.13904 -0.00005 -0.00091 0.00080 -0.00011 2.13893 A41 2.16347 0.00026 0.00115 -0.00091 0.00025 2.16372 A42 1.93193 -0.00016 -0.00025 0.00000 -0.00025 1.93167 A43 2.10329 0.00014 0.00030 0.00024 0.00054 2.10384 A44 2.24777 0.00002 -0.00006 -0.00030 -0.00036 2.24741 A45 1.98841 0.00008 0.00039 -0.00019 0.00020 1.98861 A46 2.08844 -0.00011 -0.00020 -0.00018 -0.00038 2.08805 A47 2.20626 0.00003 -0.00018 0.00038 0.00020 2.20645 A48 2.11497 0.00008 0.00000 0.00044 0.00043 2.11540 A49 2.09667 -0.00007 -0.00011 -0.00011 -0.00022 2.09645 A50 2.07154 -0.00001 0.00011 -0.00033 -0.00021 2.07133 A51 2.11042 0.00000 -0.00007 0.00018 0.00010 2.11052 A52 2.09796 -0.00002 0.00017 -0.00047 -0.00030 2.09766 A53 2.07467 0.00002 -0.00009 0.00028 0.00019 2.07486 A54 2.09169 0.00007 -0.00008 0.00050 0.00042 2.09211 A55 2.09844 0.00002 -0.00009 0.00040 0.00031 2.09875 A56 2.09302 -0.00009 0.00017 -0.00090 -0.00073 2.09229 A57 2.09537 0.00005 -0.00012 0.00044 0.00032 2.09569 A58 2.09705 0.00008 -0.00006 0.00057 0.00051 2.09756 A59 2.09076 -0.00013 0.00019 -0.00102 -0.00083 2.08993 A60 2.09180 0.00010 -0.00013 0.00078 0.00065 2.09245 A61 2.09296 -0.00010 0.00018 -0.00093 -0.00075 2.09222 A62 2.09842 -0.00001 -0.00005 0.00015 0.00010 2.09851 A63 2.11012 -0.00004 -0.00002 -0.00011 -0.00013 2.10999 A64 2.08361 -0.00002 0.00007 -0.00044 -0.00037 2.08324 A65 2.08941 0.00006 -0.00005 0.00056 0.00051 2.08992 A66 2.10397 0.00022 0.00040 0.00016 0.00056 2.10454 A67 2.14035 -0.00030 -0.00031 -0.00050 -0.00081 2.13954 A68 2.03880 0.00008 -0.00009 0.00033 0.00024 2.03903 A69 2.09395 -0.00001 0.00012 -0.00004 0.00008 2.09403 A70 2.09059 -0.00004 -0.00006 -0.00023 -0.00029 2.09031 A71 2.09864 0.00006 -0.00006 0.00027 0.00021 2.09884 A72 2.06777 0.00013 0.00016 0.00040 0.00056 2.06832 A73 2.07487 -0.00001 0.00010 -0.00017 -0.00007 2.07480 A74 2.14055 -0.00012 -0.00026 -0.00023 -0.00049 2.14006 A75 2.06028 0.00006 0.00017 0.00016 0.00033 2.06062 A76 2.10219 -0.00010 -0.00023 -0.00045 -0.00068 2.10151 A77 2.12071 0.00004 0.00005 0.00029 0.00035 2.12106 A78 2.08085 -0.00002 -0.00008 0.00003 -0.00006 2.08080 A79 2.12024 0.00006 0.00011 0.00031 0.00042 2.12067 A80 2.08209 -0.00005 -0.00003 -0.00034 -0.00037 2.08172 A81 2.08099 -0.00012 -0.00015 0.00003 -0.00012 2.08086 A82 2.05026 0.00011 0.00001 0.00022 0.00023 2.05049 A83 2.15194 0.00001 0.00013 -0.00024 -0.00011 2.15183 A84 3.14130 -0.00002 0.00017 -0.00162 -0.00144 3.13985 A85 3.13990 0.00016 0.00056 0.00488 0.00544 3.14534 D1 -0.00186 0.00015 0.00100 0.00388 0.00488 0.00302 D2 3.11091 0.00011 0.00112 0.00271 0.00383 3.11474 D3 0.00886 -0.00013 -0.00090 -0.00392 -0.00481 0.00405 D4 -3.11319 -0.00004 -0.00038 -0.00111 -0.00149 -3.11468 D5 1.27266 0.00001 -0.00540 -0.00433 -0.00973 1.26293 D6 -0.82760 -0.00007 -0.00566 -0.00493 -0.01059 -0.83818 D7 -2.92756 -0.00017 -0.00592 -0.00434 -0.01026 -2.93782 D8 0.00135 -0.00003 0.00006 -0.00049 -0.00043 0.00092 D9 3.12185 -0.00001 -0.00189 0.00168 -0.00021 3.12163 D10 -0.00194 0.00001 -0.00016 0.00025 0.00009 -0.00185 D11 -3.13040 -0.00005 -0.00030 -0.00169 -0.00199 -3.13239 D12 -3.12006 -0.00001 0.00204 -0.00218 -0.00015 -3.12021 D13 0.03465 -0.00007 0.00191 -0.00413 -0.00222 0.03243 D14 -1.54667 -0.00011 -0.00349 0.00021 -0.00328 -1.54995 D15 2.59009 0.00005 -0.00280 0.00135 -0.00145 2.58864 D16 0.55319 0.00000 -0.00286 0.00098 -0.00188 0.55131 D17 1.56912 -0.00010 -0.00591 0.00287 -0.00304 1.56609 D18 -0.57730 0.00006 -0.00522 0.00401 -0.00121 -0.57851 D19 -2.61420 0.00001 -0.00528 0.00364 -0.00164 -2.61584 D20 -0.00038 0.00004 0.00007 0.00059 0.00066 0.00028 D21 3.13433 -0.00001 -0.00026 0.00012 -0.00014 3.13419 D22 -0.00073 -0.00004 -0.00016 -0.00046 -0.00062 -0.00135 D23 -3.13531 0.00001 0.00017 0.00003 0.00019 -3.13512 D24 0.00157 0.00002 0.00019 0.00010 0.00030 0.00186 D25 3.12948 0.00008 0.00032 0.00214 0.00246 3.13194 D26 -0.00570 -0.00012 -0.00081 -0.00273 -0.00354 -0.00924 D27 -3.11801 -0.00007 -0.00090 -0.00158 -0.00247 -3.12048 D28 0.01290 0.00002 0.00011 -0.00039 -0.00028 0.01261 D29 -3.14130 0.00003 0.00027 0.00037 0.00064 -3.14066 D30 0.92507 0.00004 0.00317 0.00102 0.00419 0.92926 D31 3.03630 0.00012 0.00279 0.00211 0.00491 3.04120 D32 -1.12736 0.00012 0.00302 0.00092 0.00394 -1.12342 D33 3.05354 -0.00008 0.00320 -0.00047 0.00273 3.05627 D34 -1.11842 0.00001 0.00283 0.00062 0.00345 -1.11497 D35 1.00111 0.00001 0.00305 -0.00057 0.00248 1.00359 D36 -1.14330 -0.00005 0.00276 0.00032 0.00308 -1.14022 D37 0.96792 0.00003 0.00239 0.00142 0.00381 0.97172 D38 3.08745 0.00004 0.00261 0.00023 0.00284 3.09029 D39 -1.06940 0.00016 0.00384 0.00462 0.00846 -1.06094 D40 1.06680 0.00017 0.00411 0.00397 0.00808 1.07488 D41 3.12956 0.00019 0.00392 0.00483 0.00875 3.13831 D42 3.10826 -0.00010 0.00305 0.00365 0.00670 3.11496 D43 -1.03873 -0.00009 0.00332 0.00300 0.00632 -1.03241 D44 1.02403 -0.00007 0.00312 0.00387 0.00699 1.03102 D45 0.99464 0.00012 0.00376 0.00450 0.00826 1.00290 D46 3.13084 0.00013 0.00403 0.00384 0.00787 3.13871 D47 -1.08959 0.00015 0.00384 0.00471 0.00855 -1.08104 D48 -0.00922 -0.00003 -0.00010 0.00087 0.00077 -0.00846 D49 -3.13831 -0.00001 -0.00012 0.00214 0.00202 -3.13629 D50 2.07105 0.00010 0.00064 0.00131 0.00195 2.07299 D51 -1.05805 0.00012 0.00063 0.00258 0.00320 -1.05484 D52 -2.10625 -0.00002 0.00058 0.00050 0.00108 -2.10517 D53 1.04785 0.00000 0.00057 0.00177 0.00234 1.05018 D54 1.00898 0.00010 0.00095 -0.00171 -0.00076 1.00822 D55 3.10331 0.00009 0.00101 -0.00172 -0.00071 3.10261 D56 -1.09138 0.00013 0.00094 -0.00096 -0.00002 -1.09140 D57 -1.14133 -0.00012 0.00115 -0.00192 -0.00077 -1.14210 D58 0.95301 -0.00012 0.00121 -0.00192 -0.00072 0.95229 D59 3.04150 -0.00008 0.00114 -0.00117 -0.00003 3.04147 D60 3.08290 -0.00002 0.00120 -0.00244 -0.00124 3.08166 D61 -1.10595 -0.00002 0.00126 -0.00245 -0.00118 -1.10713 D62 0.98254 0.00002 0.00120 -0.00170 -0.00050 0.98204 D63 2.36838 0.00001 0.00424 -0.00871 -0.00447 2.36391 D64 -0.80508 -0.00004 0.00434 -0.00998 -0.00564 -0.81072 D65 -1.75507 -0.00002 0.00389 -0.00887 -0.00498 -1.76005 D66 1.35465 -0.00007 0.00399 -0.01014 -0.00615 1.34850 D67 0.31013 -0.00002 0.00396 -0.00870 -0.00474 0.30538 D68 -2.86334 -0.00007 0.00406 -0.00997 -0.00591 -2.86925 D69 -0.01403 0.00010 0.00065 0.00332 0.00397 -0.01007 D70 3.14117 0.00009 0.00048 0.00250 0.00297 -3.13905 D71 3.10596 0.00000 0.00008 0.00022 0.00030 3.10626 D72 -0.02203 -0.00001 -0.00009 -0.00060 -0.00069 -0.02272 D73 2.87788 0.00000 0.00081 -0.00046 0.00035 2.87823 D74 -0.26544 0.00000 0.00075 -0.00064 0.00012 -0.26532 D75 -0.27803 0.00001 0.00100 0.00040 0.00140 -0.27662 D76 2.86184 0.00001 0.00094 0.00023 0.00117 2.86301 D77 3.13045 -0.00001 -0.00009 -0.00051 -0.00060 3.12985 D78 -0.02884 -0.00002 -0.00001 -0.00097 -0.00099 -0.02983 D79 -0.00944 -0.00001 -0.00003 -0.00034 -0.00037 -0.00981 D80 3.11445 -0.00001 0.00004 -0.00080 -0.00075 3.11370 D81 -3.13349 0.00001 0.00009 0.00050 0.00059 -3.13290 D82 -0.00075 0.00002 -0.00010 0.00122 0.00113 0.00037 D83 0.00642 0.00001 0.00004 0.00033 0.00036 0.00678 D84 3.13916 0.00001 -0.00015 0.00105 0.00090 3.14006 D85 0.00609 0.00000 0.00000 0.00008 0.00008 0.00617 D86 3.13856 0.00000 0.00007 -0.00011 -0.00004 3.13852 D87 -3.11803 0.00001 -0.00008 0.00054 0.00046 -3.11757 D88 0.01444 0.00001 -0.00001 0.00035 0.00034 0.01478 D89 3.13860 0.00000 0.00018 0.00013 0.00031 3.13891 D90 0.00040 0.00000 0.00004 0.00019 0.00023 0.00063 D91 0.00610 0.00001 0.00011 0.00032 0.00043 0.00653 D92 -3.13210 0.00000 -0.00003 0.00038 0.00035 -3.13175 D93 -3.14157 0.00000 -0.00018 -0.00014 -0.00032 3.14130 D94 0.00347 -0.00001 -0.00003 -0.00053 -0.00056 0.00290 D95 -0.00338 0.00000 -0.00003 -0.00020 -0.00024 -0.00361 D96 -3.14152 0.00000 0.00011 -0.00059 -0.00048 3.14118 D97 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D98 -3.13281 -0.00001 0.00019 -0.00078 -0.00059 -3.13341 D99 3.13804 0.00000 -0.00015 0.00033 0.00018 3.13822 D100 0.00532 -0.00001 0.00004 -0.00039 -0.00035 0.00497 D101 -3.12934 0.00000 0.00006 0.00015 0.00021 -3.12913 D102 0.01280 -0.00001 0.00012 -0.00079 -0.00067 0.01213 D103 0.00046 -0.00003 0.00007 -0.00105 -0.00099 -0.00053 D104 -3.14059 -0.00004 0.00013 -0.00199 -0.00187 3.14073 D105 -0.00931 -0.00001 -0.00018 -0.00093 -0.00110 -0.01041 D106 3.13006 0.00000 -0.00031 -0.00008 -0.00038 3.12968 D107 -3.13884 0.00001 -0.00019 0.00030 0.00011 -3.13873 D108 0.00053 0.00002 -0.00032 0.00115 0.00082 0.00136 D109 3.14081 0.00001 0.00000 0.00045 0.00045 3.14126 D110 -0.00124 0.00002 0.00022 0.00040 0.00062 -0.00062 D111 -0.00133 0.00002 -0.00006 0.00139 0.00134 0.00001 D112 3.13981 0.00003 0.00017 0.00134 0.00151 3.14131 D113 -3.14107 0.00001 -0.00004 0.00019 0.00015 -3.14091 D114 0.00028 0.00000 0.00006 -0.00015 -0.00009 0.00019 D115 0.00099 0.00000 -0.00027 0.00025 -0.00002 0.00097 D116 -3.14086 -0.00001 -0.00016 -0.00009 -0.00026 -3.14112 D117 0.00001 -0.00001 0.00001 -0.00018 -0.00017 -0.00016 D118 -3.14109 0.00000 0.00010 -0.00008 0.00003 -3.14106 D119 -3.14133 0.00000 -0.00009 0.00016 0.00007 -3.14125 D120 0.00076 0.00000 0.00000 0.00027 0.00027 0.00103 D121 3.13863 0.00001 0.00016 0.00030 0.00046 3.13909 D122 -0.00078 -0.00001 0.00029 -0.00053 -0.00025 -0.00103 D123 -0.00344 0.00000 0.00007 0.00019 0.00027 -0.00317 D124 3.14034 -0.00001 0.00020 -0.00064 -0.00044 3.13990 Item Value Threshold Converged? Maximum Force 0.000635 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.034755 0.000006 NO RMS Displacement 0.009894 0.000004 NO Predicted change in Energy=-1.282741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979756 7.968716 6.701367 2 9 0 -1.998646 10.823152 2.786157 3 9 0 2.379105 9.349187 -0.091358 4 8 0 1.104592 8.430519 4.462253 5 7 0 1.121837 11.239268 5.083611 6 7 0 2.149762 10.964885 5.933610 7 7 0 2.683923 12.703119 4.573471 8 7 0 -0.489066 7.370188 6.502909 9 7 0 3.759152 4.175627 12.014090 10 6 0 3.054886 11.867702 5.585380 11 6 0 1.463370 12.274167 4.285187 12 6 0 -0.098774 10.449403 5.106144 13 6 0 -0.044074 9.200267 4.168356 14 6 0 -1.346737 8.337626 4.376630 15 6 0 -1.370882 7.105257 3.448275 16 6 0 -1.470208 7.886888 5.813410 17 6 0 -2.191320 7.262622 8.065954 18 6 0 -0.869492 7.015443 7.787935 19 6 0 2.978239 4.660530 11.299761 20 6 0 0.119904 6.417494 8.701975 21 6 0 -0.122964 6.333540 10.084944 22 6 0 0.806928 5.756728 10.938689 23 6 0 2.014140 5.253676 10.422313 24 6 0 2.271937 5.338976 9.043763 25 6 0 1.332440 5.915146 8.198222 26 6 0 0.074714 9.649117 2.708538 27 6 0 1.188137 9.288484 1.941070 28 6 0 1.290145 9.714790 0.622938 29 6 0 0.320003 10.498972 0.012629 30 6 0 -0.795187 10.866744 0.764927 31 6 0 -0.894588 10.440411 2.082134 32 1 0 4.013044 11.929871 6.083236 33 1 0 0.802494 12.678837 3.532111 34 1 0 0.938191 7.993097 5.321308 35 1 0 -2.206079 8.970609 4.142520 36 1 0 -2.742332 7.054291 8.970936 37 1 0 -1.038793 6.736698 10.503269 38 1 0 0.609684 5.700313 12.003413 39 1 0 3.202443 4.952036 8.643292 40 1 0 1.530338 5.972822 7.134633 41 1 0 1.966828 8.678119 2.378284 42 1 0 0.435922 10.811164 -1.018718 43 1 0 -1.586081 11.477230 0.344242 44 1 0 -0.933615 11.094340 4.829566 45 1 0 -0.235685 10.125023 6.137935 46 1 0 -0.488825 6.483981 3.618392 47 1 0 -2.263513 6.504148 3.640322 48 1 0 -1.384903 7.411790 2.399935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.943607 0.000000 3 F 8.761519 5.442185 0.000000 4 O 4.680684 4.261933 4.817022 0.000000 5 N 5.489691 3.897289 5.650967 2.876709 0.000000 6 N 5.989861 5.209207 6.242061 3.111315 1.361769 7 N 7.682433 5.353058 5.753469 4.556508 2.200731 8 N 2.569272 5.293018 7.458365 2.797915 4.424839 9 N 9.382188 12.747415 13.236772 9.065377 10.241192 10 C 7.270793 5.870683 6.246995 4.108441 2.093653 11 C 6.642004 4.042041 5.343054 3.864415 1.350979 12 C 4.122937 3.021844 5.862114 2.436919 1.454058 13 C 4.068304 2.892158 4.902972 1.413620 2.520826 14 C 2.864830 3.021991 5.904919 2.454582 3.874687 15 C 3.730502 3.828215 5.623756 2.985371 5.096863 16 C 1.753254 4.250312 7.198737 2.958167 4.299971 17 C 1.726933 6.371087 9.580412 5.021323 5.973700 18 C 2.557846 6.386816 8.836459 4.118205 5.396245 19 C 8.221133 11.628790 12.332885 8.029626 9.239402 20 C 4.002077 7.674306 9.540520 4.795532 6.111132 21 C 4.720557 8.771949 10.904660 6.125266 7.115408 22 C 6.098095 10.000184 11.706385 7.012987 8.027412 23 C 6.793812 10.268028 11.289096 6.814832 8.070022 24 C 6.323182 9.352630 9.977160 5.648944 7.198540 25 C 5.005274 8.029639 9.033564 4.509599 6.171825 26 C 5.300587 2.383947 3.638626 2.370895 3.044013 27 C 6.463246 3.636615 2.356449 2.664478 3.699394 28 C 7.630736 4.089515 1.352671 4.052668 4.716987 29 C 7.875901 3.629557 2.360661 4.969228 5.187083 30 C 6.957889 2.352782 3.621096 4.818150 4.739703 31 C 5.638663 1.364216 4.078223 3.701533 3.703107 32 H 8.060527 6.945213 6.888780 4.830336 3.136123 33 H 6.821645 3.441860 5.167378 4.359430 2.140442 34 H 4.153970 4.802209 5.763000 0.978266 3.260039 35 H 2.854832 2.305355 6.252436 3.369640 4.136120 36 H 2.458351 7.280719 10.659308 6.084493 6.896168 37 H 4.442935 8.784887 11.434739 6.630008 7.369814 38 H 6.792748 10.862995 12.756512 8.035425 8.878399 39 H 7.147798 9.789145 9.813610 5.829401 7.518612 40 H 4.950986 7.408689 8.020922 3.655564 5.666482 41 H 6.607647 4.526866 2.592187 2.268851 3.819985 42 H 8.907642 4.517117 2.602563 6.012955 6.155662 43 H 7.393581 2.561441 4.521174 5.786206 5.463612 44 H 4.178499 2.320206 6.183459 3.374188 2.076156 45 H 3.535116 3.850952 6.800231 2.734154 2.048416 46 H 4.232483 4.669109 5.495150 2.653317 5.230091 47 H 3.468135 4.410618 6.601030 3.966183 5.997086 48 H 4.621260 3.487583 4.912006 3.389476 5.304286 6 7 8 9 10 6 N 0.000000 7 N 2.270851 0.000000 8 N 4.495482 6.498519 0.000000 9 N 9.255074 11.368248 7.656742 0.000000 10 C 1.324988 1.363633 5.799060 10.049495 0.000000 11 C 2.214194 1.325465 5.725322 11.427726 2.094908 12 C 2.450782 3.620273 3.403652 10.097702 3.490961 13 C 3.323088 4.458257 2.999558 10.063155 4.327438 14 C 4.642432 5.944955 2.488493 10.085789 5.770337 15 C 5.785201 7.003111 3.190388 10.405440 6.843648 16 C 4.753177 6.479995 1.305767 8.920095 6.031198 17 C 6.090865 8.097187 2.313515 7.779810 7.408285 18 C 5.305894 7.437016 1.386311 6.881082 6.617886 19 C 8.320267 10.488701 6.509550 1.164140 9.198009 20 C 5.697625 7.945302 2.472724 5.407421 6.930517 21 C 6.621798 8.878429 3.746952 4.842419 7.808442 22 C 7.347034 9.606844 4.894793 3.517385 8.429427 23 C 7.265312 9.494829 5.109539 2.596346 8.259808 24 C 6.429528 8.624607 4.266720 3.519664 7.429515 25 C 5.594313 7.812932 2.882554 4.845174 6.725079 26 C 4.054400 4.428642 4.461907 11.407343 4.698910 27 C 4.435699 4.563622 5.225251 11.585213 4.839227 28 C 5.523126 5.145818 6.575470 12.904909 5.689918 29 C 6.214750 5.589961 7.250353 13.994553 6.356773 30 C 5.949592 5.475535 6.726370 13.858453 6.249939 31 C 4.937308 4.912468 5.397589 12.631254 5.468842 32 H 2.103665 2.154963 6.421513 9.765644 1.081570 33 H 3.243449 2.150534 6.218965 12.368928 3.153906 34 H 3.267161 5.078499 1.954804 8.205135 4.422974 35 H 5.114537 6.166804 3.328801 10.978955 6.176791 36 H 6.960652 8.982828 3.356807 7.734131 8.260669 37 H 6.994729 9.198875 4.087345 5.644638 8.201893 38 H 8.181079 10.418531 5.852459 3.499133 9.230755 39 H 6.678687 8.769925 4.904685 3.503572 7.563005 40 H 5.171734 7.292956 2.535685 5.657440 6.282837 41 H 4.231207 4.640441 4.975403 10.785807 4.652180 42 H 7.162105 6.317087 8.322908 14.997610 7.182573 43 H 6.742407 6.133687 7.483343 14.767203 7.011459 44 H 3.277634 3.967410 4.106946 11.023069 4.132491 45 H 2.537218 4.197409 2.790435 9.267321 3.764320 46 H 5.692177 7.046714 3.017582 9.688218 6.738797 47 H 6.680894 7.985934 3.477512 10.574237 7.799765 48 H 6.132308 7.019813 4.199840 11.373920 7.050811 11 12 13 14 15 11 C 0.000000 12 C 2.538509 0.000000 13 C 3.425624 1.562939 0.000000 14 C 4.837501 2.559141 1.576216 0.000000 15 C 5.954078 3.943361 2.582248 1.543100 0.000000 16 C 5.494503 2.991243 2.542641 1.510876 2.492925 17 C 7.264059 4.826469 4.853494 3.934472 4.692637 18 C 6.735405 4.424714 4.307682 3.689571 4.369451 19 C 10.462627 9.018866 8.977780 8.952999 9.302547 20 C 7.457449 5.406858 5.322069 4.954448 5.504255 21 C 8.452497 6.459827 6.574981 6.172425 6.796927 22 C 9.336864 7.540562 7.643270 7.372918 7.916292 23 C 9.341037 7.727978 7.676185 7.573409 7.970190 24 C 8.449539 6.873251 6.636495 6.623355 6.906472 25 C 7.467673 5.671755 5.378349 5.258419 5.593417 26 C 3.362302 2.533588 1.531876 2.554028 3.017977 27 C 3.805909 3.608541 2.546945 3.641657 3.686017 28 C 4.471296 4.750567 3.822939 4.789564 4.676885 29 C 4.765853 5.110942 4.369125 5.147226 5.116645 30 C 4.412952 4.416483 3.863242 4.443539 4.656239 31 C 3.711613 3.126985 2.571702 3.144973 3.635444 32 H 3.138847 4.478118 5.251449 6.674128 7.694581 33 H 1.080573 2.874063 3.636198 4.917165 5.982924 34 H 4.435868 2.674889 1.936854 2.496400 3.102955 35 H 4.939505 2.748843 2.174322 1.092678 2.158488 36 H 8.178710 5.783754 5.911902 4.970140 5.690629 37 H 8.694190 6.617913 6.869481 6.339836 7.072415 38 H 10.174249 8.404052 8.606114 8.303663 8.893081 39 H 8.696612 7.323284 6.972259 7.096595 7.248438 40 H 6.915980 5.177697 4.657679 4.634268 4.825839 41 H 4.101379 3.852970 2.742394 3.884460 3.841756 42 H 5.597092 6.158791 5.452625 6.197261 6.078842 43 H 5.046316 5.093547 4.710222 5.116107 5.366142 44 H 2.726515 1.090596 2.194537 2.824056 4.244048 45 H 3.307308 1.090211 2.184292 2.744343 4.200229 46 H 6.146702 4.253248 2.806862 2.178747 1.092222 47 H 6.899176 4.732839 3.531825 2.178135 1.093162 48 H 5.942184 4.266707 2.850226 2.183106 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446153 0.000000 18 C 2.240318 1.373179 0.000000 19 C 7.765186 6.629686 5.716955 0.000000 20 C 3.609901 2.541755 1.473743 4.243288 0.000000 21 C 4.740671 3.036052 2.509691 3.727225 1.406640 22 C 5.999284 4.416991 3.784442 2.458987 2.431358 23 C 6.349526 5.222470 4.284753 1.432209 2.811079 24 C 5.561536 4.957539 3.775741 2.459406 2.431310 25 C 4.174917 3.774927 2.495495 3.728573 1.405832 26 C 3.890046 6.287462 5.798968 10.350148 6.809311 27 C 4.901661 7.282792 6.601998 10.592805 7.422503 28 C 6.156441 8.575093 7.955356 11.932718 8.804116 29 C 6.608850 9.035306 8.602631 12.982796 9.602252 30 C 5.901048 8.260985 8.010036 12.796037 9.144941 31 C 4.557877 6.898258 6.654863 11.548613 7.812513 32 H 6.817959 8.013022 7.134197 9.007013 7.238829 33 H 5.773411 7.671639 7.278847 11.373808 8.148487 34 H 2.460453 4.226170 3.210572 7.142107 3.818511 35 H 2.123165 4.279109 4.347205 9.832601 5.719897 36 H 3.504496 1.079819 2.215520 6.624081 2.944527 37 H 4.848076 2.746893 2.734850 4.591450 2.165440 38 H 6.886450 5.078387 4.657015 2.680733 3.413755 39 H 6.201230 5.896169 4.644345 2.681804 3.413657 40 H 3.796387 4.047429 2.696858 4.600741 2.154906 41 H 4.923348 7.186336 6.330366 9.836500 6.964957 42 H 7.672203 10.100783 9.678261 14.001379 10.672211 43 H 6.543377 8.817827 8.708020 13.686629 9.917813 44 H 3.397591 5.170889 5.039192 9.927736 6.162657 45 H 2.576550 3.966750 3.576828 8.175233 4.521783 46 H 2.783769 4.825514 4.220480 8.622583 5.120331 47 H 2.695109 4.490736 4.405383 9.462658 5.595401 48 H 3.447435 5.725062 5.427088 10.286562 6.555058 21 22 23 24 25 21 C 0.000000 22 C 1.387909 0.000000 23 C 2.418086 1.406082 0.000000 24 C 2.794417 2.431360 1.405039 0.000000 25 C 2.419292 2.794891 2.418437 1.389088 0.000000 26 C 8.089715 9.133576 9.087552 7.971209 6.757295 27 C 8.762041 9.673457 9.428332 8.198871 7.110006 28 C 10.146886 11.059587 10.791360 9.540543 8.474905 29 C 10.908647 11.920770 11.778997 10.582863 9.436123 30 C 10.385785 11.497150 11.517984 10.416457 9.181448 31 C 9.028110 10.162215 10.243120 9.193247 7.927434 32 H 8.027400 8.483060 8.209433 7.432097 6.916337 33 H 9.168364 10.137702 10.201764 9.295759 8.234133 34 H 5.154843 6.047606 5.889172 4.762342 3.570706 35 H 6.826852 8.099084 8.429807 7.567270 6.189159 36 H 2.936253 4.260629 5.288926 5.300047 4.300988 37 H 1.084562 2.134623 3.395042 3.878752 3.407482 38 H 2.149016 1.084308 2.161448 3.413675 3.879176 39 H 3.878820 3.413923 2.160547 1.084408 2.150018 40 H 3.401156 3.878255 3.400011 2.143947 1.083380 41 H 8.322073 9.119234 8.742738 7.461339 6.473651 42 H 11.985524 12.987092 12.816928 11.600402 10.475052 43 H 11.112135 12.275705 12.379892 11.324492 10.056816 44 H 7.137322 8.297046 8.607057 7.820437 6.580797 45 H 5.474206 6.573909 6.866413 6.135002 4.942354 46 H 6.478641 7.469580 7.353355 6.194150 4.961393 47 H 6.792953 7.953138 8.115257 7.150182 5.835431 48 H 7.862219 8.969597 8.976052 7.861901 6.576020 26 27 28 29 30 26 C 0.000000 27 C 1.399562 0.000000 28 C 2.414811 1.389105 0.000000 29 C 2.837313 2.436765 1.388739 0.000000 30 C 2.452951 2.794242 2.386581 1.394581 0.000000 31 C 1.399312 2.384235 2.725589 2.400314 1.388046 32 H 5.665762 5.666972 6.491195 7.248331 7.248016 33 H 3.222908 3.764920 4.181706 4.167896 3.673360 34 H 3.211629 3.628569 5.016252 5.902851 5.658892 35 H 2.778254 4.058094 5.016457 5.076710 4.122387 36 H 7.340742 8.358183 9.645112 10.074472 9.255525 37 H 8.395232 9.207719 10.578938 11.227403 10.580734 38 H 10.113058 10.698613 12.086945 12.918589 12.448663 39 H 8.189417 8.232982 9.521911 10.656702 10.631719 40 H 5.935006 6.171208 7.514132 8.524898 8.362517 41 H 2.152208 1.081693 2.147981 3.409378 3.875787 42 H 3.920876 3.412437 2.150992 1.083780 2.167974 43 H 3.419084 3.877725 3.384751 2.167973 1.084058 44 H 2.757563 4.013273 4.954189 5.012874 4.073359 45 H 3.476147 4.510071 5.736867 6.161818 5.452743 46 H 3.341182 3.672988 4.751379 5.456728 5.238771 47 H 4.028196 4.749092 5.660505 5.982753 5.427349 48 H 2.689117 3.217619 3.951886 4.258712 3.867521 31 32 33 34 35 31 C 0.000000 32 H 6.504780 0.000000 33 H 3.161182 4.168552 0.000000 34 H 4.454287 5.053063 5.017549 0.000000 35 H 2.850530 7.155495 4.814049 3.497357 0.000000 36 H 7.895288 8.817324 8.589653 5.267579 5.222399 37 H 9.200750 8.486860 9.343255 5.686802 6.841933 38 H 11.097889 9.243308 10.977246 7.072149 8.967552 39 H 9.484551 7.476706 9.570129 5.040879 8.102962 40 H 7.167103 6.538784 7.647127 2.778542 5.648033 41 H 3.373585 5.337374 4.323509 3.191981 4.539960 42 H 3.394554 8.030259 4.932811 6.956271 6.083272 43 H 2.138557 8.030637 4.160728 6.578930 4.592871 44 H 2.824452 5.171000 2.684790 3.655568 2.569324 45 H 4.121061 4.616511 3.793429 2.567094 3.032623 46 H 4.263575 7.483315 6.328601 2.685839 3.067083 47 H 4.449278 8.648784 6.894845 3.910702 2.517724 48 H 3.084469 7.944658 5.814491 3.777447 2.478074 36 37 38 39 40 36 H 0.000000 37 H 2.313213 0.000000 38 H 4.718599 2.458048 0.000000 39 H 6.314045 4.963125 4.309609 0.000000 40 H 4.774650 4.304840 4.962548 2.472649 0.000000 41 H 8.262934 8.877965 10.166232 7.393292 5.489264 42 H 11.135914 12.309844 13.990242 11.633463 9.543817 43 H 9.763153 11.223992 13.195848 11.592340 9.280085 44 H 6.061716 7.154790 9.107215 8.329428 6.133053 45 H 4.872224 5.584073 7.395710 6.697561 4.620932 46 H 5.835519 6.911430 8.492905 6.420431 4.086839 47 H 5.380276 6.975246 8.879341 7.570695 5.185154 48 H 6.719262 8.138770 9.956622 8.128569 5.743399 41 42 43 44 45 41 H 0.000000 42 H 4.293387 0.000000 43 H 4.959386 2.527805 0.000000 44 H 4.501053 6.013173 4.548675 0.000000 45 H 4.591250 7.220771 6.100730 1.771584 0.000000 46 H 3.518855 6.409560 6.070961 4.787504 4.435016 47 H 4.920841 6.895215 6.004549 4.924712 4.843644 48 H 3.583038 5.153478 4.560060 4.434855 4.759725 46 47 48 46 H 0.000000 47 H 1.774938 0.000000 48 H 1.774380 1.770404 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): 0.2270520 0.0712890 0.0647979 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 3103.1937725768 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.005633 0.002655 -0.003463 Rot= 1.000000 -0.000086 -0.000022 0.000118 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3683 3531. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3675 2397. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44139881 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000099432 0.000164000 0.000104170 2 9 -0.000058768 0.000026175 -0.000016445 3 9 -0.000147096 0.000051366 0.000093189 4 8 -0.000159644 -0.000059639 0.000020319 5 7 -0.000100973 -0.000215929 -0.000042421 6 7 0.000026898 0.000092135 -0.000102255 7 7 -0.000128093 -0.000109303 0.000012865 8 7 0.000132711 0.000037249 -0.000004616 9 7 0.000091513 0.000076513 -0.000005329 10 6 0.000196268 0.000002228 0.000116816 11 6 0.000042303 0.000207532 -0.000046967 12 6 0.000033665 0.000184226 0.000074171 13 6 0.000173867 -0.000047404 0.000174300 14 6 -0.000089076 -0.000117691 -0.000005039 15 6 0.000022980 0.000005275 -0.000043803 16 6 -0.000085547 -0.000090098 -0.000093993 17 6 -0.000074521 -0.000180179 0.000076625 18 6 -0.000065540 0.000153848 -0.000020659 19 6 -0.000215752 -0.000139273 -0.000018226 20 6 -0.000045004 0.000031985 0.000046331 21 6 -0.000012271 -0.000031538 0.000112801 22 6 -0.000115060 0.000066862 0.000043094 23 6 0.000127645 0.000047313 -0.000040925 24 6 -0.000005412 0.000032964 -0.000087663 25 6 0.000146818 -0.000067818 -0.000050180 26 6 0.000132831 0.000025164 0.000033873 27 6 -0.000060648 0.000003608 0.000036739 28 6 0.000225167 -0.000099462 -0.000156436 29 6 -0.000111425 0.000067321 0.000066644 30 6 -0.000006211 0.000021081 -0.000041041 31 6 0.000044769 -0.000058630 -0.000095086 32 1 -0.000012385 -0.000005780 -0.000001860 33 1 0.000011855 -0.000050141 0.000018914 34 1 -0.000070053 0.000118499 -0.000182973 35 1 0.000023711 -0.000083395 0.000011478 36 1 0.000010440 -0.000024556 -0.000021738 37 1 0.000034205 -0.000025200 0.000005654 38 1 -0.000020674 0.000013701 -0.000011768 39 1 -0.000001046 0.000001749 -0.000022162 40 1 0.000002169 -0.000013157 0.000029614 41 1 -0.000006720 -0.000000673 0.000013422 42 1 0.000007778 -0.000011442 0.000014832 43 1 0.000020482 -0.000013673 0.000013297 44 1 0.000010747 -0.000097222 0.000051024 45 1 -0.000042620 0.000036327 -0.000042903 46 1 -0.000036908 0.000035362 0.000006776 47 1 0.000049805 0.000050018 -0.000017748 48 1 0.000003388 -0.000010298 -0.000004714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225167 RMS 0.000082642 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 0.000252199 RMS 0.000051358 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= -1.15D-05 DEPred=-1.28D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 4.2661D-01 1.1311D-01 Trust test= 8.99D-01 RLast= 3.77D-02 DXMaxT set to 2.54D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00467 0.00697 0.00880 Eigenvalues --- 0.01005 0.01107 0.01180 0.01506 0.01537 Eigenvalues --- 0.01634 0.01704 0.01727 0.01738 0.01892 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02120 0.02129 0.02129 0.02156 0.02161 Eigenvalues --- 0.02162 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02296 0.02391 0.02411 Eigenvalues --- 0.02465 0.02825 0.02916 0.04335 0.04428 Eigenvalues --- 0.05049 0.05378 0.05487 0.05561 0.05754 Eigenvalues --- 0.05874 0.06854 0.07906 0.09663 0.12739 Eigenvalues --- 0.15738 0.15953 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16043 0.16540 0.17871 Eigenvalues --- 0.18285 0.19053 0.20425 0.21967 0.22179 Eigenvalues --- 0.22353 0.22758 0.22846 0.23453 0.23680 Eigenvalues --- 0.23766 0.24020 0.24528 0.24864 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25112 0.25343 Eigenvalues --- 0.26594 0.26721 0.28233 0.28699 0.29010 Eigenvalues --- 0.29649 0.31500 0.32203 0.34277 0.34345 Eigenvalues --- 0.34507 0.34654 0.34854 0.34881 0.35214 Eigenvalues --- 0.35259 0.35356 0.35387 0.35438 0.35466 Eigenvalues --- 0.35555 0.35676 0.35806 0.35826 0.35949 Eigenvalues --- 0.36927 0.37800 0.40597 0.41134 0.41860 Eigenvalues --- 0.42396 0.42681 0.43307 0.44761 0.45296 Eigenvalues --- 0.45879 0.46078 0.46230 0.46395 0.46560 Eigenvalues --- 0.47208 0.47517 0.47929 0.49252 0.50552 Eigenvalues --- 0.51508 0.52635 0.52954 0.54002 0.58346 Eigenvalues --- 0.61730 0.63660 1.25338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65397019D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87149 0.12244 -0.00377 -0.01074 0.02059 Iteration 1 RMS(Cart)= 0.00317838 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31317 0.00003 -0.00001 0.00011 0.00010 3.31327 R2 3.26343 0.00000 -0.00007 0.00028 0.00021 3.26364 R3 2.57799 0.00005 -0.00006 0.00032 0.00025 2.57825 R4 2.55618 -0.00018 0.00015 -0.00080 -0.00066 2.55552 R5 2.67135 -0.00025 0.00014 -0.00096 -0.00082 2.67053 R6 1.84865 -0.00020 -0.00009 0.00005 -0.00004 1.84862 R7 2.57337 0.00005 -0.00001 0.00009 0.00008 2.57345 R8 2.55298 0.00007 -0.00007 0.00039 0.00032 2.55330 R9 2.74777 -0.00002 0.00019 -0.00074 -0.00055 2.74722 R10 2.50386 -0.00001 0.00000 -0.00002 -0.00002 2.50385 R11 2.57689 0.00002 0.00004 -0.00011 -0.00007 2.57682 R12 2.50477 -0.00003 0.00010 -0.00045 -0.00034 2.50442 R13 2.46754 0.00004 0.00002 -0.00003 0.00000 2.46754 R14 2.61975 0.00005 0.00004 -0.00006 -0.00002 2.61973 R15 2.19991 0.00003 0.00004 -0.00012 -0.00008 2.19982 R16 2.04387 -0.00001 -0.00003 0.00008 0.00005 2.04392 R17 2.04199 -0.00004 -0.00006 0.00015 0.00009 2.04207 R18 2.95353 0.00006 0.00005 0.00001 0.00006 2.95359 R19 2.06093 -0.00008 -0.00008 0.00013 0.00005 2.06098 R20 2.06020 -0.00005 -0.00008 0.00017 0.00010 2.06030 R21 2.97862 0.00004 0.00000 0.00020 0.00020 2.97882 R22 2.89483 0.00004 0.00002 0.00003 0.00004 2.89487 R23 2.91604 -0.00002 -0.00002 0.00001 -0.00001 2.91603 R24 2.85514 0.00003 0.00001 0.00007 0.00008 2.85522 R25 2.06486 -0.00007 -0.00007 0.00010 0.00004 2.06490 R26 2.06400 -0.00005 -0.00004 0.00005 0.00000 2.06401 R27 2.06578 -0.00007 -0.00008 0.00015 0.00007 2.06585 R28 2.06420 0.00000 -0.00006 0.00023 0.00017 2.06437 R29 2.59493 -0.00002 0.00000 -0.00002 -0.00002 2.59491 R30 2.04056 -0.00002 -0.00003 0.00009 0.00005 2.04061 R31 2.78497 0.00000 0.00000 -0.00001 -0.00001 2.78496 R32 2.70648 -0.00007 -0.00006 0.00009 0.00003 2.70651 R33 2.65816 0.00006 0.00005 -0.00007 -0.00002 2.65814 R34 2.65664 0.00011 0.00005 0.00000 0.00005 2.65669 R35 2.62277 -0.00011 -0.00001 -0.00013 -0.00015 2.62262 R36 2.04952 -0.00004 -0.00006 0.00015 0.00009 2.04962 R37 2.65711 0.00010 0.00004 0.00004 0.00007 2.65718 R38 2.04905 -0.00001 -0.00004 0.00014 0.00010 2.04915 R39 2.65514 0.00005 0.00003 -0.00004 -0.00001 2.65513 R40 2.62500 -0.00011 -0.00002 -0.00011 -0.00013 2.62487 R41 2.04923 0.00001 -0.00004 0.00015 0.00012 2.04935 R42 2.04729 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64479 -0.00003 0.00000 -0.00007 -0.00007 2.64472 R44 2.64432 0.00006 0.00002 0.00006 0.00007 2.64439 R45 2.62503 0.00004 -0.00003 0.00017 0.00014 2.62517 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04415 R47 2.62434 0.00005 -0.00001 0.00011 0.00010 2.62444 R48 2.63538 -0.00008 -0.00002 -0.00004 -0.00006 2.63532 R49 2.04805 -0.00002 -0.00003 0.00008 0.00005 2.04809 R50 2.62303 -0.00003 0.00001 -0.00009 -0.00008 2.62295 R51 2.04857 -0.00003 -0.00004 0.00010 0.00005 2.04863 A1 1.55882 0.00007 0.00001 0.00018 0.00018 1.55900 A2 1.86276 -0.00020 -0.00010 -0.00061 -0.00070 1.86206 A3 1.90966 -0.00008 0.00006 -0.00043 -0.00036 1.90930 A4 2.11126 0.00005 -0.00004 0.00026 0.00023 2.11148 A5 2.26204 0.00003 -0.00003 0.00018 0.00016 2.26220 A6 1.78678 0.00012 -0.00006 0.00056 0.00049 1.78728 A7 1.78610 0.00011 -0.00009 0.00061 0.00052 1.78662 A8 1.96549 -0.00003 -0.00004 0.00007 0.00003 1.96552 A9 2.01156 -0.00013 0.00008 -0.00064 -0.00057 2.01100 A10 2.12159 0.00006 -0.00005 0.00035 0.00029 2.12188 A11 2.15001 0.00007 -0.00002 0.00029 0.00027 2.15028 A12 1.93068 -0.00002 0.00001 -0.00010 -0.00009 1.93059 A13 2.14616 -0.00002 -0.00003 -0.00001 -0.00003 2.14613 A14 2.20629 0.00004 0.00001 0.00012 0.00013 2.20642 A15 1.97738 -0.00009 0.00005 -0.00042 -0.00037 1.97701 A16 1.89381 0.00007 0.00007 0.00022 0.00028 1.89409 A17 1.85638 0.00004 -0.00007 0.00040 0.00033 1.85671 A18 1.92544 0.00001 0.00010 -0.00035 -0.00026 1.92518 A19 1.91183 0.00002 -0.00012 0.00040 0.00028 1.91211 A20 1.89635 -0.00004 -0.00004 -0.00022 -0.00026 1.89609 A21 1.91653 0.00004 -0.00015 0.00068 0.00053 1.91706 A22 1.92417 -0.00010 -0.00001 -0.00068 -0.00069 1.92348 A23 1.86990 -0.00002 0.00004 -0.00073 -0.00070 1.86920 A24 1.90625 0.00006 -0.00001 0.00066 0.00065 1.90690 A25 1.91806 -0.00001 0.00013 -0.00008 0.00006 1.91812 A26 1.92876 0.00003 -0.00001 0.00013 0.00013 1.92888 A27 1.95036 -0.00008 0.00004 -0.00061 -0.00058 1.94978 A28 1.93528 -0.00009 -0.00007 -0.00008 -0.00015 1.93513 A29 1.88033 0.00008 0.00003 0.00027 0.00030 1.88063 A30 1.90983 0.00013 0.00007 0.00019 0.00027 1.91010 A31 1.89805 -0.00003 -0.00001 -0.00008 -0.00009 1.89795 A32 1.88841 -0.00001 -0.00006 0.00034 0.00027 1.88868 A33 1.92617 -0.00003 0.00006 -0.00035 -0.00029 1.92588 A34 1.92435 -0.00001 -0.00006 0.00021 0.00015 1.92450 A35 1.93208 0.00002 -0.00001 0.00014 0.00013 1.93221 A36 1.89578 0.00001 0.00000 0.00006 0.00005 1.89583 A37 1.89597 0.00000 0.00005 -0.00018 -0.00013 1.89584 A38 1.88855 -0.00001 -0.00004 0.00012 0.00009 1.88864 A39 1.98011 -0.00004 0.00001 -0.00017 -0.00016 1.97995 A40 2.13893 0.00010 -0.00003 0.00046 0.00043 2.13936 A41 2.16372 -0.00006 0.00002 -0.00021 -0.00019 2.16353 A42 1.93167 -0.00008 0.00002 -0.00034 -0.00032 1.93135 A43 2.10384 0.00005 -0.00005 0.00041 0.00036 2.10420 A44 2.24741 0.00003 0.00004 -0.00004 0.00000 2.24741 A45 1.98861 0.00009 0.00000 0.00025 0.00025 1.98886 A46 2.08805 -0.00005 0.00004 -0.00028 -0.00024 2.08781 A47 2.20645 -0.00004 -0.00004 0.00001 -0.00003 2.20642 A48 2.11540 0.00000 -0.00006 0.00021 0.00015 2.11556 A49 2.09645 -0.00005 0.00002 -0.00022 -0.00020 2.09625 A50 2.07133 0.00005 0.00003 0.00001 0.00005 2.07137 A51 2.11052 -0.00002 -0.00002 0.00000 -0.00002 2.11050 A52 2.09766 0.00003 0.00005 -0.00004 0.00001 2.09768 A53 2.07486 -0.00001 -0.00003 0.00004 0.00001 2.07487 A54 2.09211 -0.00003 -0.00006 0.00013 0.00007 2.09218 A55 2.09875 -0.00001 -0.00005 0.00009 0.00004 2.09879 A56 2.09229 0.00004 0.00010 -0.00021 -0.00011 2.09218 A57 2.09569 -0.00005 -0.00005 0.00003 -0.00002 2.09568 A58 2.09756 -0.00001 -0.00007 0.00022 0.00015 2.09771 A59 2.08993 0.00006 0.00012 -0.00025 -0.00013 2.08980 A60 2.09245 -0.00003 -0.00009 0.00023 0.00014 2.09259 A61 2.09222 0.00004 0.00011 -0.00024 -0.00014 2.09208 A62 2.09851 0.00000 -0.00001 0.00001 0.00000 2.09851 A63 2.10999 -0.00002 0.00002 -0.00012 -0.00010 2.10989 A64 2.08324 0.00002 0.00005 -0.00010 -0.00005 2.08320 A65 2.08992 0.00000 -0.00007 0.00022 0.00015 2.09007 A66 2.10454 -0.00007 -0.00002 -0.00018 -0.00019 2.10434 A67 2.13954 0.00010 0.00005 0.00014 0.00020 2.13973 A68 2.03903 -0.00003 -0.00003 0.00004 0.00001 2.03904 A69 2.09403 0.00002 -0.00001 0.00012 0.00011 2.09414 A70 2.09031 -0.00003 0.00004 -0.00026 -0.00022 2.09009 A71 2.09884 0.00000 -0.00003 0.00014 0.00011 2.09896 A72 2.06832 0.00002 -0.00006 0.00031 0.00025 2.06857 A73 2.07480 0.00002 0.00001 0.00000 0.00001 2.07482 A74 2.14006 -0.00004 0.00005 -0.00031 -0.00026 2.13980 A75 2.06062 0.00003 -0.00003 0.00023 0.00020 2.06082 A76 2.10151 -0.00003 0.00007 -0.00040 -0.00032 2.10119 A77 2.12106 0.00000 -0.00004 0.00016 0.00012 2.12118 A78 2.08080 -0.00001 0.00000 -0.00005 -0.00005 2.08075 A79 2.12067 0.00001 -0.00005 0.00021 0.00016 2.12083 A80 2.08172 0.00000 0.00005 -0.00015 -0.00011 2.08161 A81 2.08086 0.00005 -0.00001 0.00019 0.00018 2.08105 A82 2.05049 -0.00007 -0.00002 -0.00017 -0.00019 2.05030 A83 2.15183 0.00003 0.00002 -0.00002 0.00000 2.15183 A84 3.13985 0.00010 0.00002 0.00434 0.00436 3.14421 A85 3.14534 -0.00019 -0.00061 -0.00688 -0.00749 3.13785 D1 0.00302 -0.00010 -0.00054 -0.00310 -0.00364 -0.00062 D2 3.11474 -0.00005 -0.00038 -0.00032 -0.00070 3.11404 D3 0.00405 0.00011 0.00053 0.00319 0.00372 0.00777 D4 -3.11468 0.00004 0.00015 0.00165 0.00181 -3.11287 D5 1.26293 0.00003 0.00097 -0.00300 -0.00203 1.26090 D6 -0.83818 -0.00001 0.00107 -0.00382 -0.00274 -0.84093 D7 -2.93782 0.00002 0.00107 -0.00314 -0.00208 -2.93989 D8 0.00092 0.00000 0.00006 -0.00037 -0.00031 0.00060 D9 3.12163 0.00001 -0.00007 0.00067 0.00060 3.12224 D10 -0.00185 0.00001 -0.00001 0.00033 0.00032 -0.00153 D11 -3.13239 -0.00001 0.00024 -0.00111 -0.00087 -3.13326 D12 -3.12021 -0.00001 0.00013 -0.00083 -0.00070 -3.12091 D13 0.03243 -0.00002 0.00038 -0.00227 -0.00189 0.03054 D14 -1.54995 0.00001 0.00027 0.00000 0.00027 -1.54969 D15 2.58864 0.00001 0.00006 0.00058 0.00064 2.58928 D16 0.55131 0.00001 0.00011 0.00052 0.00063 0.55193 D17 1.56609 0.00002 0.00011 0.00127 0.00138 1.56747 D18 -0.57851 0.00003 -0.00009 0.00185 0.00176 -0.57675 D19 -2.61584 0.00002 -0.00004 0.00179 0.00174 -2.61410 D20 0.00028 0.00000 -0.00008 0.00030 0.00022 0.00050 D21 3.13419 0.00000 0.00000 0.00000 0.00001 3.13420 D22 -0.00135 0.00001 0.00008 -0.00011 -0.00004 -0.00138 D23 -3.13512 0.00000 -0.00001 0.00019 0.00018 -3.13494 D24 0.00186 -0.00001 -0.00004 -0.00013 -0.00017 0.00169 D25 3.13194 0.00001 -0.00030 0.00137 0.00107 3.13300 D26 -0.00924 0.00007 0.00039 0.00212 0.00251 -0.00674 D27 -3.12048 0.00001 0.00024 -0.00072 -0.00049 -3.12097 D28 0.01261 0.00002 0.00003 0.00043 0.00046 0.01308 D29 -3.14066 -0.00001 -0.00006 -0.00094 -0.00100 3.14153 D30 0.92926 0.00001 -0.00037 0.00309 0.00271 0.93197 D31 3.04120 -0.00004 -0.00048 0.00308 0.00260 3.04381 D32 -1.12342 0.00003 -0.00041 0.00362 0.00321 -1.12021 D33 3.05627 0.00004 -0.00018 0.00281 0.00263 3.05890 D34 -1.11497 -0.00002 -0.00028 0.00281 0.00252 -1.11245 D35 1.00359 0.00005 -0.00021 0.00334 0.00313 1.00672 D36 -1.14022 0.00001 -0.00024 0.00258 0.00234 -1.13789 D37 0.97172 -0.00005 -0.00035 0.00257 0.00222 0.97395 D38 3.09029 0.00002 -0.00028 0.00311 0.00283 3.09312 D39 -1.06094 0.00000 -0.00079 0.00262 0.00184 -1.05911 D40 1.07488 0.00006 -0.00072 0.00239 0.00167 1.07654 D41 3.13831 0.00004 -0.00081 0.00291 0.00210 3.14041 D42 3.11496 -0.00002 -0.00060 0.00179 0.00120 3.11616 D43 -1.03241 0.00003 -0.00053 0.00156 0.00103 -1.03138 D44 1.03102 0.00001 -0.00062 0.00208 0.00146 1.03248 D45 1.00290 -0.00007 -0.00075 0.00138 0.00062 1.00352 D46 3.13871 -0.00001 -0.00068 0.00114 0.00046 3.13917 D47 -1.08104 -0.00003 -0.00078 0.00167 0.00089 -1.08015 D48 -0.00846 -0.00005 -0.00122 -0.00109 -0.00231 -0.01076 D49 -3.13629 -0.00008 -0.00154 -0.00142 -0.00296 -3.13925 D50 2.07299 -0.00003 -0.00130 -0.00075 -0.00205 2.07095 D51 -1.05484 -0.00005 -0.00162 -0.00108 -0.00270 -1.05754 D52 -2.10517 0.00006 -0.00122 0.00011 -0.00112 -2.10628 D53 1.05018 0.00004 -0.00155 -0.00022 -0.00177 1.04842 D54 1.00822 -0.00003 0.00017 0.00082 0.00099 1.00921 D55 3.10261 -0.00003 0.00016 0.00081 0.00097 3.10358 D56 -1.09140 -0.00003 0.00007 0.00118 0.00126 -1.09014 D57 -1.14210 0.00004 0.00018 0.00120 0.00139 -1.14071 D58 0.95229 0.00004 0.00018 0.00119 0.00137 0.95365 D59 3.04147 0.00004 0.00009 0.00156 0.00165 3.04312 D60 3.08166 0.00000 0.00022 0.00074 0.00096 3.08262 D61 -1.10713 0.00000 0.00022 0.00072 0.00094 -1.10620 D62 0.98204 0.00000 0.00013 0.00110 0.00122 0.98327 D63 2.36391 0.00000 0.00078 -0.00514 -0.00436 2.35955 D64 -0.81072 0.00006 0.00095 -0.00206 -0.00111 -0.81183 D65 -1.76005 -0.00006 0.00083 -0.00584 -0.00501 -1.76506 D66 1.34850 -0.00001 0.00100 -0.00276 -0.00176 1.34674 D67 0.30538 -0.00003 0.00082 -0.00563 -0.00481 0.30057 D68 -2.86925 0.00003 0.00099 -0.00255 -0.00156 -2.87081 D69 -0.01007 -0.00009 -0.00044 -0.00276 -0.00320 -0.01326 D70 -3.13905 -0.00006 -0.00034 -0.00128 -0.00162 -3.14066 D71 3.10626 -0.00002 -0.00002 -0.00105 -0.00108 3.10519 D72 -0.02272 0.00001 0.00008 0.00043 0.00050 -0.02221 D73 2.87823 0.00003 -0.00001 0.00159 0.00158 2.87981 D74 -0.26532 0.00002 0.00002 0.00131 0.00132 -0.26400 D75 -0.27662 -0.00001 -0.00012 0.00004 -0.00008 -0.27670 D76 2.86301 -0.00001 -0.00009 -0.00025 -0.00034 2.86267 D77 3.12985 0.00000 0.00007 -0.00033 -0.00026 3.12959 D78 -0.02983 0.00000 0.00012 -0.00048 -0.00035 -0.03018 D79 -0.00981 0.00000 0.00004 -0.00005 -0.00001 -0.00982 D80 3.11370 0.00000 0.00010 -0.00020 -0.00010 3.11360 D81 -3.13290 0.00000 -0.00007 0.00036 0.00029 -3.13261 D82 0.00037 0.00000 -0.00015 0.00054 0.00040 0.00077 D83 0.00678 0.00000 -0.00004 0.00008 0.00004 0.00682 D84 3.14006 0.00000 -0.00012 0.00027 0.00015 3.14020 D85 0.00617 -0.00001 -0.00001 -0.00017 -0.00018 0.00599 D86 3.13852 0.00000 0.00001 0.00003 0.00004 3.13856 D87 -3.11757 -0.00001 -0.00006 -0.00002 -0.00009 -3.11766 D88 0.01478 0.00000 -0.00004 0.00017 0.00013 0.01491 D89 3.13891 0.00001 -0.00003 0.00068 0.00065 3.13956 D90 0.00063 0.00001 -0.00003 0.00036 0.00033 0.00096 D91 0.00653 0.00001 -0.00005 0.00048 0.00043 0.00696 D92 -3.13175 0.00000 -0.00005 0.00016 0.00012 -3.13164 D93 3.14130 -0.00001 0.00003 -0.00065 -0.00062 3.14068 D94 0.00290 -0.00001 0.00007 -0.00053 -0.00045 0.00245 D95 -0.00361 -0.00001 0.00003 -0.00033 -0.00030 -0.00392 D96 3.14118 0.00000 0.00007 -0.00021 -0.00014 3.14104 D97 -0.00016 0.00000 0.00001 0.00011 0.00012 -0.00004 D98 -3.13341 0.00001 0.00008 -0.00008 0.00001 -3.13340 D99 3.13822 0.00000 -0.00003 -0.00001 -0.00004 3.13817 D100 0.00497 0.00000 0.00005 -0.00020 -0.00015 0.00482 D101 -3.12913 -0.00001 -0.00007 -0.00030 -0.00037 -3.12950 D102 0.01213 -0.00001 0.00000 -0.00079 -0.00079 0.01134 D103 -0.00053 0.00001 0.00023 0.00001 0.00024 -0.00028 D104 3.14073 0.00001 0.00030 -0.00047 -0.00017 3.14056 D105 -0.01041 0.00000 0.00005 0.00008 0.00013 -0.01029 D106 3.12968 0.00000 0.00010 0.00010 0.00020 3.12988 D107 -3.13873 -0.00002 -0.00026 -0.00024 -0.00050 -3.13924 D108 0.00136 -0.00002 -0.00021 -0.00022 -0.00043 0.00093 D109 3.14126 0.00000 -0.00010 0.00008 -0.00002 3.14124 D110 -0.00062 0.00000 -0.00011 0.00027 0.00016 -0.00045 D111 0.00001 0.00000 -0.00017 0.00056 0.00040 0.00040 D112 3.14131 0.00000 -0.00018 0.00076 0.00058 -3.14129 D113 -3.14091 -0.00001 -0.00006 -0.00015 -0.00021 -3.14113 D114 0.00019 0.00000 0.00003 0.00001 0.00004 0.00023 D115 0.00097 -0.00001 -0.00004 -0.00035 -0.00039 0.00057 D116 -3.14112 0.00000 0.00004 -0.00018 -0.00014 -3.14126 D117 -0.00016 0.00001 0.00007 0.00014 0.00021 0.00006 D118 -3.14106 0.00001 0.00008 0.00025 0.00033 -3.14073 D119 -3.14125 0.00000 -0.00002 -0.00002 -0.00004 -3.14130 D120 0.00103 0.00000 0.00000 0.00008 0.00007 0.00110 D121 3.13909 0.00001 0.00011 0.00016 0.00027 3.13936 D122 -0.00103 0.00001 0.00006 0.00014 0.00020 -0.00082 D123 -0.00317 0.00001 0.00010 0.00006 0.00016 -0.00301 D124 3.13990 0.00001 0.00005 0.00004 0.00009 3.13999 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.017113 0.000006 NO RMS Displacement 0.003180 0.000004 NO Predicted change in Energy=-3.154564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978756 7.974806 6.704205 2 9 0 -2.000415 10.819844 2.784587 3 9 0 2.382255 9.351516 -0.088205 4 8 0 1.103918 8.429972 4.462366 5 7 0 1.121515 11.240411 5.081615 6 7 0 2.152237 10.967168 5.928662 7 7 0 2.680229 12.706714 4.568540 8 7 0 -0.489744 7.370287 6.504003 9 7 0 3.761965 4.173325 12.009184 10 6 0 3.055434 11.871276 5.578815 11 6 0 1.459601 12.276615 4.283132 12 6 0 -0.098009 10.449505 5.107412 13 6 0 -0.043986 9.200428 4.169449 14 6 0 -1.346594 8.337424 4.377361 15 6 0 -1.368923 7.104756 3.449369 16 6 0 -1.470574 7.887376 5.814357 17 6 0 -2.191752 7.264761 8.067705 18 6 0 -0.870140 7.016835 7.789382 19 6 0 2.975643 4.654759 11.298524 20 6 0 0.118881 6.417517 8.702923 21 6 0 -0.123713 6.332747 10.085876 22 6 0 0.805781 5.754365 10.938866 23 6 0 2.012307 5.250261 10.421809 24 6 0 2.269810 5.336581 9.043273 25 6 0 1.330787 5.914343 8.198403 26 6 0 0.075343 9.649312 2.709662 27 6 0 1.189887 9.289914 1.943307 28 6 0 1.292516 9.715693 0.624974 29 6 0 0.321698 10.498386 0.013704 30 6 0 -0.794776 10.864704 0.764749 31 6 0 -0.894744 10.438693 2.081974 32 1 0 4.014846 11.934485 6.074180 33 1 0 0.796514 12.680447 3.531485 34 1 0 0.937795 7.994132 5.322257 35 1 0 -2.206193 8.969668 4.142109 36 1 0 -2.742740 7.056552 8.972763 37 1 0 -1.039023 6.736602 10.504789 38 1 0 0.608791 5.697266 12.003655 39 1 0 3.199874 4.948937 8.642291 40 1 0 1.528442 5.972806 7.134792 41 1 0 1.969167 8.681174 2.381789 42 1 0 0.438248 10.810278 -1.017689 43 1 0 -1.586356 11.473727 0.343162 44 1 0 -0.934364 11.093273 4.832590 45 1 0 -0.232423 10.125231 6.139619 46 1 0 -0.486983 6.483855 3.621475 47 1 0 -2.261784 6.503451 3.639932 48 1 0 -1.380854 7.410833 2.400775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941133 0.000000 3 F 8.761997 5.442125 0.000000 4 O 4.679876 4.261844 4.815712 0.000000 5 N 5.487184 3.898675 5.646630 2.877906 0.000000 6 N 5.990223 5.210703 6.234255 3.112292 1.361814 7 N 7.679592 5.352681 5.747296 4.559227 2.200655 8 N 2.569184 5.292979 7.458609 2.798387 4.426872 9 N 9.382504 12.746545 13.231179 9.063042 10.242406 10 C 7.270517 5.871527 6.238388 4.110651 2.094096 11 C 6.638235 4.042218 5.340045 3.867208 1.351146 12 C 4.119780 3.025196 5.861034 2.437053 1.453766 13 C 4.066941 2.892743 4.902764 1.413183 2.520311 14 C 2.865248 3.021063 5.905419 2.453731 3.874902 15 C 3.733966 3.826565 5.624384 2.982834 5.096092 16 C 1.753307 4.249659 7.199183 2.958090 4.301009 17 C 1.727042 6.370759 9.580969 5.021716 5.974970 18 C 2.557651 6.386578 8.836583 4.118605 5.397897 19 C 8.221030 11.629984 12.331635 8.030482 9.244379 20 C 4.001922 7.674542 9.540185 4.796102 6.113873 21 C 4.720522 8.772963 10.904347 6.126116 7.118875 22 C 6.097986 10.001304 11.705600 7.013759 8.031424 23 C 6.793706 10.268853 11.287938 6.815475 8.074222 24 C 6.322888 9.352654 9.975782 5.649166 7.201980 25 C 5.005027 8.029336 9.032586 4.509748 6.174557 26 C 5.299798 2.384225 3.638487 2.369963 3.041748 27 C 6.463222 3.636821 2.356391 2.663183 3.695685 28 C 7.630956 4.089801 1.352324 4.051447 4.713348 29 C 7.875547 3.629509 2.360422 4.967977 5.184017 30 C 6.956897 2.352727 3.620883 4.817191 4.738002 31 C 5.637274 1.364349 4.078033 3.700794 3.702148 32 H 8.061417 6.946021 6.878377 4.832500 3.136604 33 H 6.816294 3.441295 5.167061 4.362060 2.140615 34 H 4.153255 4.801822 5.762122 0.978246 3.260366 35 H 2.854985 2.303988 6.252617 3.369075 4.136736 36 H 2.458709 7.280586 10.659905 6.084961 6.897694 37 H 4.442990 8.786277 11.434791 6.631032 7.373129 38 H 6.792779 10.864620 12.755853 8.036409 8.882791 39 H 7.147554 9.788935 9.811868 5.829443 7.522009 40 H 4.950580 7.407489 8.019749 3.655099 5.668226 41 H 6.607886 4.527000 2.592465 2.267279 3.815398 42 H 8.907494 4.517131 2.602132 6.011653 6.152510 43 H 7.392164 2.561165 4.521033 5.785314 5.462595 44 H 4.172207 2.324982 6.184489 3.374142 2.076127 45 H 3.533472 3.855453 6.798600 2.733659 2.048450 46 H 4.234984 4.668153 5.497066 2.650554 5.229159 47 H 3.474003 4.408081 6.601332 3.964319 5.996995 48 H 4.625026 3.486047 4.911442 3.385689 5.302304 6 7 8 9 10 6 N 0.000000 7 N 2.270403 0.000000 8 N 4.499847 6.501707 0.000000 9 N 9.258524 11.373305 7.655365 0.000000 10 C 1.324980 1.363595 5.803719 10.055212 0.000000 11 C 2.214084 1.325283 5.727501 11.430488 2.095179 12 C 2.450720 3.619942 3.403749 10.095756 3.491111 13 C 3.322588 4.458101 2.999710 10.060740 4.327372 14 C 4.643694 5.944960 2.488403 10.083740 5.771434 15 C 5.784780 7.002151 3.189710 10.401429 6.843186 16 C 4.756358 6.481300 1.305764 8.919054 6.034210 17 C 6.095372 8.099087 2.313684 7.780679 7.412659 18 C 5.310572 7.440005 1.386301 6.881037 6.622865 19 C 8.328260 10.498282 6.509257 1.164096 9.208667 20 C 5.703541 7.950322 2.472538 5.407385 6.937354 21 C 6.628743 8.884287 3.747037 4.843625 7.816385 22 C 7.354481 9.614040 4.894650 3.519132 8.438465 23 C 7.272617 9.502924 5.109205 2.596315 8.269253 24 C 6.435692 8.631949 4.266027 3.518000 7.437870 25 C 5.599780 7.818772 2.881856 4.843947 6.732139 26 C 4.051196 4.425897 4.462096 11.404329 4.695754 27 C 4.429712 4.559329 5.225521 11.580887 4.833282 28 C 5.516739 5.140395 6.575740 12.900242 5.682865 29 C 6.209457 5.584435 7.250339 13.990474 6.350481 30 C 5.946544 5.471516 6.726294 13.855532 6.246001 31 C 4.935624 4.909925 5.397544 12.628906 5.466635 32 H 2.103852 2.155108 6.427128 9.773630 1.081597 33 H 3.243419 2.150478 6.219977 12.370788 3.154209 34 H 3.268262 5.080610 1.955396 8.203018 4.425208 35 H 5.116413 6.166399 3.329078 10.977918 6.178039 36 H 6.965649 8.984994 3.356963 7.735893 8.265547 37 H 7.001625 9.204028 4.087732 5.646510 8.209426 38 H 8.188994 10.426128 5.852516 3.502132 9.240294 39 H 6.684341 8.777732 4.903926 3.500499 7.571296 40 H 5.175666 7.297793 2.534546 5.655656 6.288459 41 H 4.223694 4.635996 4.975671 10.780610 4.645181 42 H 7.156407 6.311014 8.322893 14.993187 7.175601 43 H 6.740289 6.130076 7.483097 14.764704 7.008304 44 H 3.277863 3.967140 4.105110 11.020195 4.132872 45 H 2.537708 4.197128 2.790825 9.264563 3.764728 46 H 5.691106 7.046428 3.015749 9.682241 6.738265 47 H 6.681813 7.985379 3.477705 10.571632 7.800360 48 H 6.129946 7.016976 4.199072 11.368886 7.048131 11 12 13 14 15 11 C 0.000000 12 C 2.538487 0.000000 13 C 3.425875 1.562973 0.000000 14 C 4.837441 2.559849 1.576322 0.000000 15 C 5.953473 3.943562 2.581824 1.543094 0.000000 16 C 5.495088 2.991356 2.542633 1.510917 2.493189 17 C 7.264575 4.825940 4.853464 3.934913 4.693791 18 C 6.736971 4.424068 4.307497 3.689560 4.369466 19 C 10.469326 9.019772 8.978028 8.952443 9.299837 20 C 7.460637 5.406632 5.321983 4.954204 5.503243 21 C 8.456257 6.460145 6.575262 6.172626 6.796306 22 C 9.341628 7.541024 7.643459 7.372805 7.914888 23 C 9.346576 7.728414 7.676208 7.572855 7.967860 24 C 8.454552 6.873104 6.636048 6.622247 6.903519 25 C 7.471575 5.671276 5.377809 5.257380 5.590960 26 C 3.360759 2.533686 1.531898 2.554246 3.017919 27 C 3.803670 3.607615 2.546793 3.642196 3.686550 28 C 4.468596 4.750188 3.822961 4.790087 4.677334 29 C 4.762871 5.111203 4.369054 5.147276 5.116514 30 C 4.410751 4.417759 3.863351 4.443267 4.655539 31 C 3.710255 3.128606 2.571894 3.144567 3.634522 32 H 3.139137 4.478323 5.251398 6.675558 7.694211 33 H 1.080619 2.874163 3.636477 4.916326 5.981989 34 H 4.437536 2.673557 1.935978 2.495818 3.101555 35 H 4.939011 2.750667 2.174657 1.092697 2.158427 36 H 8.179326 5.783397 5.911963 4.970672 5.691887 37 H 8.697349 6.618372 6.870013 6.340552 7.072717 38 H 10.179302 8.404850 8.606570 8.303873 8.892029 39 H 8.702050 7.323090 6.971666 7.095198 7.244853 40 H 6.919155 5.176529 4.656537 4.632567 4.822694 41 H 4.099019 3.850873 2.741922 3.885194 3.842871 42 H 5.593926 6.159106 5.452574 6.197357 6.078764 43 H 5.044388 5.095320 4.710336 5.115530 5.365046 44 H 2.726403 1.090621 2.194400 2.823450 4.243868 45 H 3.307256 1.090262 2.184568 2.746485 4.201470 46 H 6.146792 4.252727 2.806473 2.178534 1.092225 47 H 6.898683 4.733578 3.531671 2.178263 1.093198 48 H 5.940310 4.266744 2.849224 2.183264 1.092418 16 17 18 19 20 16 C 0.000000 17 C 2.446493 0.000000 18 C 2.240332 1.373167 0.000000 19 C 7.764969 6.629650 5.716950 0.000000 20 C 3.609801 2.541721 1.473737 4.243294 0.000000 21 C 4.740969 3.036190 2.509784 3.727219 1.406627 22 C 5.999343 4.417019 3.784414 2.459021 2.431264 23 C 6.349288 5.222463 4.284735 1.432224 2.811071 24 C 5.560838 4.957332 3.775550 2.459520 2.431204 25 C 4.174225 3.774783 2.495369 3.728653 1.405859 26 C 3.890167 6.287641 5.798916 10.350161 6.809226 27 C 4.902060 7.283198 6.602060 10.592151 7.422272 28 C 6.156874 8.575630 7.955480 11.931916 8.803898 29 C 6.608871 9.035524 8.602491 12.982240 9.601934 30 C 5.900824 8.261011 8.009823 12.796089 9.144772 31 C 4.557574 6.898192 6.654640 11.548964 7.812442 32 H 6.821761 8.018873 7.140609 9.020428 7.247466 33 H 5.772756 7.670507 7.279006 11.379242 8.150291 34 H 2.460447 4.226527 3.210989 7.142829 3.819062 35 H 2.123418 4.279863 4.347551 9.832809 5.720180 36 H 3.504883 1.079847 2.215536 6.624023 2.944496 37 H 4.848781 2.747201 2.735048 4.591473 2.165475 38 H 6.886781 5.078560 4.657101 2.680675 3.413738 39 H 6.200380 5.896000 4.644208 2.681864 3.413637 40 H 3.795158 4.047137 2.696606 4.600902 2.154916 41 H 4.923865 7.186731 6.330383 9.835302 6.964512 42 H 7.672275 10.101088 9.678151 14.000639 10.671862 43 H 6.542881 8.817623 8.707644 13.686859 9.917595 44 H 3.395462 5.167640 5.036278 9.927281 6.160479 45 H 2.578141 3.967213 3.576386 8.175088 4.521182 46 H 2.783173 4.825455 4.219281 8.618147 5.117869 47 H 2.696179 4.493292 4.406605 9.460567 5.595429 48 H 3.447852 5.726517 5.427076 10.283236 6.553850 21 22 23 24 25 21 C 0.000000 22 C 1.387831 0.000000 23 C 2.418101 1.406120 0.000000 24 C 2.794337 2.431295 1.405034 0.000000 25 C 2.419337 2.794882 2.418473 1.389021 0.000000 26 C 8.089979 9.133671 9.087392 7.970568 6.756656 27 C 8.761953 9.673041 9.427628 8.197840 7.109187 28 C 10.146856 11.059177 10.790558 9.539364 8.473992 29 C 10.908693 11.920538 11.778354 10.581705 9.435094 30 C 10.386163 11.497391 11.517834 10.415651 9.180594 31 C 9.028606 10.162640 10.243223 9.192694 7.926754 32 H 8.037465 8.494537 8.221368 7.442648 6.925215 33 H 9.170613 10.141005 10.205997 9.299611 8.236851 34 H 5.155490 6.048164 5.889723 4.762646 3.571019 35 H 6.827770 8.099757 8.429968 7.566725 6.188598 36 H 2.936361 4.260663 5.288941 5.299899 4.300918 37 H 1.084610 2.134599 3.395101 3.878719 3.407569 38 H 2.149016 1.084362 2.161460 3.413640 3.879220 39 H 3.878801 3.413891 2.160508 1.084469 2.150007 40 H 3.401187 3.878264 3.400099 2.143993 1.083399 41 H 8.321551 9.118291 8.741564 7.460030 6.472702 42 H 11.985543 12.986783 12.816145 11.599092 10.473927 43 H 11.112582 12.276089 12.379864 11.323715 10.055908 44 H 7.135600 8.295701 8.605988 7.818957 6.578823 45 H 5.474277 6.573821 6.865953 6.133804 4.941032 46 H 6.476364 7.466432 7.349337 6.189672 4.957510 47 H 6.793429 7.952705 8.113704 7.147938 5.833804 48 H 7.861518 8.967957 8.973216 7.858285 6.573048 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414921 1.389180 0.000000 29 C 2.837218 2.436704 1.388794 0.000000 30 C 2.452952 2.794253 2.386745 1.394550 0.000000 31 C 1.399351 2.384242 2.725745 2.400215 1.388006 32 H 5.662303 5.660234 6.482897 7.240931 7.243407 33 H 3.222306 3.764673 4.181338 4.166728 3.672050 34 H 3.210778 3.627658 5.015382 5.901830 5.657991 35 H 2.778349 4.058404 5.016747 5.076508 4.121871 36 H 7.341010 8.358631 9.645719 10.074807 9.255706 37 H 8.395814 9.207954 10.579310 11.227887 10.581554 38 H 10.113433 10.698382 12.086753 12.918672 12.449314 39 H 8.188547 8.231677 9.520364 10.655177 10.630578 40 H 5.933799 6.170036 7.512828 8.523321 8.360949 41 H 2.152060 1.081715 2.148135 3.409434 3.875823 42 H 3.920802 3.412326 2.150868 1.083805 2.168039 43 H 3.419073 3.877762 3.384968 2.168064 1.084087 44 H 2.758868 4.014038 4.955881 5.015301 4.076648 45 H 3.476467 4.508852 5.736241 6.162233 5.454565 46 H 3.341815 3.674522 4.752937 5.457694 5.239032 47 H 4.027903 4.749416 5.660523 5.981924 5.425802 48 H 2.688254 3.216976 3.951297 4.257907 3.866432 31 32 33 34 35 31 C 0.000000 32 H 6.502243 0.000000 33 H 3.160205 4.168862 0.000000 34 H 4.453483 5.055691 5.018802 0.000000 35 H 2.849928 7.157119 4.812378 3.497010 0.000000 36 H 7.895375 8.823887 8.588481 5.267978 5.223324 37 H 9.201636 8.496463 9.344809 5.687516 6.843433 38 H 11.098716 9.255419 10.980788 7.072829 8.968648 39 H 9.483727 7.487139 9.574587 5.041115 8.102066 40 H 7.165679 6.545893 7.649312 2.778472 5.646666 41 H 3.373536 5.329407 4.323320 3.190940 4.540438 42 H 3.394533 8.021876 4.931620 6.955224 6.083126 43 H 2.138479 8.026851 4.159285 6.578017 4.592005 44 H 2.827708 5.171447 2.684759 3.653687 2.569827 45 H 4.123276 4.617031 3.793441 2.564971 3.036632 46 H 4.263458 7.482753 6.328760 2.683950 3.066921 47 H 4.447714 8.649727 6.893491 3.910198 2.517439 48 H 3.083160 7.941719 5.812767 3.775106 2.478588 36 37 38 39 40 36 H 0.000000 37 H 2.313466 0.000000 38 H 4.718763 2.458069 0.000000 39 H 6.313946 4.963153 4.309579 0.000000 40 H 4.774478 4.304897 4.962610 2.472760 0.000000 41 H 8.263316 8.877707 10.165364 7.391760 5.488217 42 H 11.136349 12.310348 13.990260 11.631728 9.542149 43 H 9.763128 11.224910 13.196714 11.591222 9.278381 44 H 6.058578 7.152998 9.106173 8.328182 6.130639 45 H 4.872904 5.584633 7.396042 6.696122 4.618837 46 H 5.835470 6.910040 8.490017 6.415410 4.082464 47 H 5.382966 6.976802 8.879301 7.567682 5.182803 48 H 6.720959 8.139195 9.955416 8.124070 5.739586 41 42 43 44 45 41 H 0.000000 42 H 4.293396 0.000000 43 H 4.959446 2.528063 0.000000 44 H 4.500571 6.015806 4.552450 0.000000 45 H 4.588418 7.221228 6.103318 1.771482 0.000000 46 H 3.521037 6.410603 6.070814 4.786824 4.434577 47 H 4.922026 6.894372 6.002378 4.924525 4.846032 48 H 3.582843 5.152791 4.558850 4.435476 4.760862 46 47 48 46 H 0.000000 47 H 1.775005 0.000000 48 H 1.774373 1.770563 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): 0.2270598 0.0712811 0.0647988 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 3103.2565776243 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.004510 0.000798 -0.000132 Rot= 1.000000 -0.000004 -0.000056 0.000102 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3694 3531. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3657 731. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44139907 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000016554 -0.000140731 -0.000015835 2 9 0.000063097 0.000010493 0.000001848 3 9 0.000050900 -0.000019650 -0.000017069 4 8 0.000046904 -0.000123745 0.000305928 5 7 0.000190784 0.000075561 0.000008417 6 7 0.000004659 -0.000072184 0.000021172 7 7 0.000053450 0.000085334 -0.000070867 8 7 0.000102981 -0.000049066 -0.000030369 9 7 -0.000060205 -0.000184428 0.000154537 10 6 -0.000049318 -0.000026937 0.000044873 11 6 -0.000047500 0.000045051 -0.000053140 12 6 -0.000095671 0.000029605 0.000020565 13 6 0.000002296 -0.000009427 -0.000023990 14 6 -0.000152198 -0.000032461 -0.000030087 15 6 0.000018552 -0.000035885 -0.000038567 16 6 -0.000038815 0.000199734 0.000025882 17 6 0.000008692 0.000109509 0.000071580 18 6 -0.000058211 -0.000047594 -0.000048259 19 6 0.000156573 0.000334259 -0.000306909 20 6 -0.000044895 -0.000008434 0.000008161 21 6 -0.000071698 0.000049506 0.000096373 22 6 -0.000069743 -0.000006946 0.000097374 23 6 -0.000146849 -0.000101792 0.000096740 24 6 0.000129223 -0.000065761 -0.000088074 25 6 0.000113788 -0.000012100 -0.000031220 26 6 -0.000038809 0.000059289 -0.000009049 27 6 0.000006594 0.000026134 -0.000002618 28 6 -0.000023776 0.000007916 0.000026522 29 6 -0.000063965 0.000033856 0.000006884 30 6 -0.000020135 0.000033065 -0.000051546 31 6 -0.000011019 -0.000043300 -0.000023443 32 1 -0.000040718 -0.000014733 -0.000016765 33 1 0.000024794 -0.000031036 0.000065802 34 1 0.000021733 0.000035322 -0.000182776 35 1 0.000041456 -0.000090585 0.000051563 36 1 0.000016554 0.000029661 -0.000036232 37 1 0.000059376 -0.000035860 -0.000011824 38 1 -0.000026522 0.000011174 -0.000048126 39 1 -0.000038527 0.000007749 -0.000013923 40 1 0.000005779 -0.000023415 0.000051572 41 1 -0.000020578 -0.000007028 -0.000023951 42 1 -0.000012258 -0.000004599 0.000026366 43 1 0.000044149 -0.000022502 0.000008329 44 1 0.000019133 -0.000069263 0.000021761 45 1 -0.000031848 0.000019102 -0.000074661 46 1 -0.000053910 0.000022120 -0.000011019 47 1 0.000065287 0.000068489 -0.000015492 48 1 -0.000013030 -0.000013467 0.000063559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334259 RMS 0.000077673 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 0.000296906 RMS 0.000046357 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= -2.62D-07 DEPred=-3.15D-06 R= 8.29D-02 Trust test= 8.29D-02 RLast= 1.94D-02 DXMaxT set to 1.27D-01 ITU= -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00389 0.00677 0.00889 Eigenvalues --- 0.00973 0.01095 0.01143 0.01509 0.01514 Eigenvalues --- 0.01642 0.01706 0.01737 0.01881 0.02001 Eigenvalues --- 0.02021 0.02053 0.02085 0.02093 0.02118 Eigenvalues --- 0.02129 0.02129 0.02141 0.02150 0.02161 Eigenvalues --- 0.02165 0.02170 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02296 0.02382 0.02439 Eigenvalues --- 0.02501 0.02902 0.04271 0.04433 0.04477 Eigenvalues --- 0.05034 0.05407 0.05526 0.05566 0.05872 Eigenvalues --- 0.06325 0.07039 0.07888 0.09658 0.12726 Eigenvalues --- 0.15650 0.15971 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16020 0.16071 0.16506 0.17833 Eigenvalues --- 0.18353 0.19078 0.20519 0.21988 0.22100 Eigenvalues --- 0.22339 0.22664 0.22910 0.23310 0.23664 Eigenvalues --- 0.23829 0.24266 0.24562 0.24797 0.24995 Eigenvalues --- 0.24999 0.25005 0.25048 0.25112 0.25492 Eigenvalues --- 0.26609 0.26667 0.28242 0.28670 0.29021 Eigenvalues --- 0.29692 0.31779 0.32148 0.34220 0.34348 Eigenvalues --- 0.34506 0.34651 0.34801 0.34963 0.35077 Eigenvalues --- 0.35352 0.35373 0.35390 0.35448 0.35462 Eigenvalues --- 0.35598 0.35644 0.35792 0.35929 0.36244 Eigenvalues --- 0.36375 0.38106 0.40692 0.41141 0.41861 Eigenvalues --- 0.42343 0.42467 0.43585 0.44767 0.45325 Eigenvalues --- 0.45812 0.46081 0.46257 0.46401 0.46565 Eigenvalues --- 0.47243 0.47523 0.47902 0.49167 0.50638 Eigenvalues --- 0.51318 0.52618 0.53336 0.53909 0.58300 Eigenvalues --- 0.61489 0.63744 1.25569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37264846D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51563 0.46725 0.02284 -0.00233 -0.00339 Iteration 1 RMS(Cart)= 0.00153865 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31327 -0.00001 -0.00006 -0.00008 -0.00014 3.31313 R2 3.26364 -0.00004 -0.00011 0.00008 -0.00003 3.26361 R3 2.57825 -0.00005 -0.00013 0.00012 -0.00001 2.57824 R4 2.55552 0.00006 0.00034 -0.00033 0.00000 2.55553 R5 2.67053 0.00013 0.00042 -0.00041 0.00001 2.67054 R6 1.84862 -0.00018 0.00002 -0.00015 -0.00013 1.84849 R7 2.57345 -0.00004 -0.00005 -0.00001 -0.00006 2.57340 R8 2.55330 0.00002 -0.00016 0.00021 0.00005 2.55335 R9 2.74722 0.00014 0.00029 -0.00015 0.00014 2.74736 R10 2.50385 -0.00001 0.00001 0.00000 0.00001 2.50386 R11 2.57682 0.00007 0.00004 0.00000 0.00004 2.57686 R12 2.50442 0.00002 0.00017 -0.00018 -0.00001 2.50441 R13 2.46754 0.00007 0.00001 0.00010 0.00011 2.46764 R14 2.61973 0.00002 0.00001 0.00000 0.00001 2.61974 R15 2.19982 0.00013 0.00004 -0.00001 0.00004 2.19986 R16 2.04392 -0.00005 -0.00003 -0.00003 -0.00005 2.04387 R17 2.04207 -0.00007 -0.00005 -0.00004 -0.00008 2.04199 R18 2.95359 0.00002 -0.00003 0.00005 0.00002 2.95361 R19 2.06098 -0.00006 -0.00003 -0.00006 -0.00009 2.06088 R20 2.06030 -0.00007 -0.00005 -0.00003 -0.00008 2.06021 R21 2.97882 0.00006 -0.00010 0.00026 0.00015 2.97897 R22 2.89487 0.00008 -0.00002 0.00014 0.00012 2.89498 R23 2.91603 -0.00003 0.00001 -0.00005 -0.00004 2.91598 R24 2.85522 -0.00005 -0.00004 -0.00001 -0.00006 2.85516 R25 2.06490 -0.00010 -0.00002 -0.00012 -0.00014 2.06476 R26 2.06401 -0.00006 0.00000 -0.00007 -0.00008 2.06393 R27 2.06585 -0.00009 -0.00004 -0.00009 -0.00013 2.06572 R28 2.06437 -0.00006 -0.00009 0.00003 -0.00006 2.06431 R29 2.59491 0.00000 0.00001 -0.00001 0.00000 2.59491 R30 2.04061 -0.00004 -0.00003 -0.00002 -0.00005 2.04056 R31 2.78496 0.00002 0.00001 0.00002 0.00003 2.78499 R32 2.70651 -0.00009 -0.00002 -0.00008 -0.00010 2.70641 R33 2.65814 0.00006 0.00001 0.00005 0.00006 2.65820 R34 2.65669 0.00012 -0.00002 0.00015 0.00013 2.65682 R35 2.62262 -0.00005 0.00007 -0.00014 -0.00007 2.62255 R36 2.04962 -0.00007 -0.00005 -0.00003 -0.00008 2.04953 R37 2.65718 0.00008 -0.00004 0.00013 0.00010 2.65728 R38 2.04915 -0.00004 -0.00005 0.00001 -0.00004 2.04910 R39 2.65513 0.00005 0.00001 0.00004 0.00005 2.65518 R40 2.62487 -0.00006 0.00006 -0.00014 -0.00008 2.62479 R41 2.04935 -0.00003 -0.00006 0.00003 -0.00003 2.04932 R42 2.04733 -0.00005 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64472 0.00000 0.00003 -0.00006 -0.00003 2.64470 R44 2.64439 -0.00002 -0.00003 0.00006 0.00003 2.64442 R45 2.62517 0.00000 -0.00007 0.00009 0.00001 2.62519 R46 2.04415 -0.00002 -0.00002 0.00000 -0.00002 2.04413 R47 2.62444 0.00003 -0.00005 0.00008 0.00003 2.62447 R48 2.63532 -0.00006 0.00003 -0.00009 -0.00006 2.63525 R49 2.04809 -0.00003 -0.00003 -0.00001 -0.00004 2.04806 R50 2.62295 0.00001 0.00004 -0.00005 -0.00001 2.62294 R51 2.04863 -0.00005 -0.00003 -0.00003 -0.00006 2.04857 A1 1.55900 0.00000 -0.00009 0.00015 0.00006 1.55906 A2 1.86206 0.00002 0.00035 -0.00048 -0.00013 1.86192 A3 1.90930 0.00005 0.00019 -0.00014 0.00006 1.90935 A4 2.11148 -0.00005 -0.00011 0.00022 0.00011 2.11159 A5 2.26220 0.00000 -0.00009 -0.00006 -0.00015 2.26205 A6 1.78728 -0.00005 -0.00027 0.00019 -0.00008 1.78720 A7 1.78662 -0.00007 -0.00028 0.00021 -0.00007 1.78655 A8 1.96552 -0.00006 -0.00002 -0.00008 -0.00010 1.96543 A9 2.01100 0.00007 0.00031 -0.00022 0.00009 2.01109 A10 2.12188 -0.00004 -0.00016 0.00007 -0.00009 2.12179 A11 2.15028 -0.00002 -0.00015 0.00015 0.00000 2.15028 A12 1.93059 0.00000 0.00005 -0.00005 0.00000 1.93059 A13 2.14613 -0.00002 0.00002 -0.00006 -0.00004 2.14609 A14 2.20642 0.00002 -0.00007 0.00012 0.00004 2.20646 A15 1.97701 0.00004 0.00020 -0.00006 0.00014 1.97715 A16 1.89409 0.00002 -0.00014 0.00028 0.00014 1.89424 A17 1.85671 0.00000 -0.00018 0.00030 0.00012 1.85683 A18 1.92518 -0.00002 0.00014 -0.00015 -0.00001 1.92517 A19 1.91211 -0.00003 -0.00016 -0.00005 -0.00021 1.91190 A20 1.89609 -0.00001 0.00013 -0.00031 -0.00019 1.89591 A21 1.91706 0.00000 -0.00029 0.00021 -0.00008 1.91698 A22 1.92348 -0.00005 0.00034 -0.00061 -0.00027 1.92320 A23 1.86920 0.00006 0.00035 -0.00018 0.00017 1.86937 A24 1.90690 0.00001 -0.00032 0.00039 0.00007 1.90697 A25 1.91812 -0.00005 0.00001 0.00006 0.00007 1.91819 A26 1.92888 0.00002 -0.00006 0.00012 0.00006 1.92894 A27 1.94978 -0.00001 0.00029 -0.00041 -0.00011 1.94967 A28 1.93513 -0.00010 0.00005 -0.00041 -0.00037 1.93476 A29 1.88063 0.00006 -0.00014 0.00046 0.00032 1.88095 A30 1.91010 0.00008 -0.00013 0.00032 0.00018 1.91028 A31 1.89795 -0.00003 0.00005 -0.00007 -0.00002 1.89793 A32 1.88868 -0.00001 -0.00013 0.00013 0.00001 1.88869 A33 1.92588 0.00002 0.00015 -0.00009 0.00006 1.92594 A34 1.92450 -0.00002 -0.00008 -0.00001 -0.00008 1.92442 A35 1.93221 -0.00001 -0.00007 0.00009 0.00002 1.93223 A36 1.89583 0.00000 -0.00003 0.00003 0.00000 1.89584 A37 1.89584 0.00000 0.00007 -0.00004 0.00003 1.89586 A38 1.88864 0.00000 -0.00004 0.00002 -0.00003 1.88861 A39 1.97995 0.00002 0.00009 -0.00006 0.00003 1.97998 A40 2.13936 0.00002 -0.00020 0.00051 0.00032 2.13968 A41 2.16353 -0.00005 0.00007 -0.00041 -0.00034 2.16319 A42 1.93135 0.00001 0.00016 -0.00023 -0.00006 1.93129 A43 2.10420 -0.00002 -0.00019 0.00017 -0.00001 2.10418 A44 2.24741 0.00001 0.00000 0.00007 0.00007 2.24748 A45 1.98886 0.00002 -0.00013 0.00021 0.00008 1.98894 A46 2.08781 0.00002 0.00012 -0.00012 0.00000 2.08781 A47 2.20642 -0.00004 0.00001 -0.00009 -0.00008 2.20635 A48 2.11556 -0.00004 -0.00008 0.00002 -0.00006 2.11550 A49 2.09625 0.00001 0.00010 -0.00012 -0.00002 2.09623 A50 2.07137 0.00003 -0.00002 0.00010 0.00008 2.07145 A51 2.11050 -0.00002 0.00001 -0.00006 -0.00005 2.11045 A52 2.09768 0.00003 0.00000 0.00008 0.00008 2.09776 A53 2.07487 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 A54 2.09218 -0.00003 -0.00004 -0.00003 -0.00007 2.09211 A55 2.09879 -0.00002 -0.00002 -0.00005 -0.00008 2.09872 A56 2.09218 0.00005 0.00006 0.00008 0.00014 2.09232 A57 2.09568 0.00002 0.00001 0.00001 0.00002 2.09569 A58 2.09771 -0.00010 -0.00008 -0.00010 -0.00018 2.09753 A59 2.08980 0.00009 0.00007 0.00009 0.00016 2.08996 A60 2.09259 -0.00007 -0.00007 -0.00005 -0.00012 2.09246 A61 2.09208 0.00006 0.00007 0.00006 0.00013 2.09221 A62 2.09851 0.00001 0.00000 -0.00001 -0.00001 2.09850 A63 2.10989 0.00001 0.00005 -0.00005 0.00000 2.10989 A64 2.08320 0.00002 0.00003 0.00004 0.00006 2.08326 A65 2.09007 -0.00003 -0.00008 0.00001 -0.00007 2.09000 A66 2.10434 0.00006 0.00008 -0.00007 0.00001 2.10436 A67 2.13973 -0.00003 -0.00008 0.00014 0.00005 2.13979 A68 2.03904 -0.00003 0.00000 -0.00006 -0.00006 2.03898 A69 2.09414 0.00001 -0.00005 0.00007 0.00002 2.09416 A70 2.09009 0.00001 0.00011 -0.00013 -0.00002 2.09007 A71 2.09896 -0.00001 -0.00006 0.00006 0.00000 2.09896 A72 2.06857 -0.00002 -0.00013 0.00011 -0.00002 2.06855 A73 2.07482 0.00002 -0.00001 0.00004 0.00003 2.07485 A74 2.13980 0.00000 0.00014 -0.00014 -0.00001 2.13979 A75 2.06082 0.00000 -0.00010 0.00012 0.00002 2.06084 A76 2.10119 0.00001 0.00017 -0.00016 0.00000 2.10119 A77 2.12118 -0.00001 -0.00006 0.00004 -0.00002 2.12116 A78 2.08075 -0.00002 0.00003 -0.00007 -0.00004 2.08070 A79 2.12083 -0.00001 -0.00008 0.00007 -0.00002 2.12081 A80 2.08161 0.00002 0.00006 0.00000 0.00006 2.08167 A81 2.08105 -0.00004 -0.00009 0.00006 -0.00003 2.08102 A82 2.05030 0.00000 0.00009 -0.00014 -0.00005 2.05026 A83 2.15183 0.00004 0.00000 0.00008 0.00008 2.15191 A84 3.14421 -0.00028 -0.00209 -0.00403 -0.00612 3.13808 A85 3.13785 0.00030 0.00352 0.00196 0.00548 3.14333 D1 -0.00062 0.00007 0.00165 -0.00111 0.00054 -0.00008 D2 3.11404 0.00004 0.00029 0.00029 0.00058 3.11462 D3 0.00777 -0.00007 -0.00170 0.00111 -0.00059 0.00718 D4 -3.11287 -0.00003 -0.00084 0.00065 -0.00019 -3.11306 D5 1.26090 0.00003 0.00114 0.00059 0.00173 1.26262 D6 -0.84093 0.00005 0.00151 0.00036 0.00187 -0.83906 D7 -2.93989 0.00001 0.00118 0.00067 0.00186 -2.93804 D8 0.00060 0.00001 0.00016 -0.00016 0.00000 0.00060 D9 3.12224 0.00001 -0.00027 0.00102 0.00075 3.12299 D10 -0.00153 0.00000 -0.00016 0.00028 0.00013 -0.00140 D11 -3.13326 0.00001 0.00045 -0.00039 0.00006 -3.13320 D12 -3.12091 -0.00001 0.00032 -0.00103 -0.00071 -3.12162 D13 0.03054 0.00000 0.00093 -0.00170 -0.00077 0.02977 D14 -1.54969 0.00002 -0.00005 0.00149 0.00144 -1.54824 D15 2.58928 0.00001 -0.00027 0.00152 0.00126 2.59054 D16 0.55193 0.00001 -0.00025 0.00159 0.00134 0.55327 D17 1.56747 0.00003 -0.00057 0.00294 0.00236 1.56983 D18 -0.57675 0.00002 -0.00079 0.00297 0.00218 -0.57457 D19 -2.61410 0.00002 -0.00078 0.00304 0.00226 -2.61183 D20 0.00050 -0.00001 -0.00013 -0.00001 -0.00013 0.00037 D21 3.13420 0.00000 0.00000 0.00008 0.00008 3.13428 D22 -0.00138 0.00001 0.00004 0.00017 0.00021 -0.00118 D23 -3.13494 0.00000 -0.00009 0.00008 -0.00001 -3.13495 D24 0.00169 0.00000 0.00007 -0.00027 -0.00019 0.00150 D25 3.13300 -0.00002 -0.00056 0.00043 -0.00013 3.13288 D26 -0.00674 -0.00004 -0.00113 0.00079 -0.00033 -0.00707 D27 -3.12097 -0.00002 0.00027 -0.00065 -0.00038 -3.12135 D28 0.01308 -0.00001 -0.00023 0.00009 -0.00014 0.01294 D29 3.14153 0.00001 0.00046 -0.00038 0.00008 -3.14157 D30 0.93197 0.00002 -0.00146 0.00156 0.00010 0.93207 D31 3.04381 -0.00003 -0.00143 0.00118 -0.00024 3.04356 D32 -1.12021 -0.00003 -0.00171 0.00162 -0.00009 -1.12030 D33 3.05890 0.00006 -0.00139 0.00177 0.00038 3.05928 D34 -1.11245 0.00000 -0.00136 0.00139 0.00003 -1.11242 D35 1.00672 0.00001 -0.00164 0.00183 0.00019 1.00691 D36 -1.13789 0.00001 -0.00125 0.00126 0.00001 -1.13788 D37 0.97395 -0.00004 -0.00122 0.00088 -0.00034 0.97361 D38 3.09312 -0.00003 -0.00150 0.00131 -0.00018 3.09293 D39 -1.05911 -0.00004 -0.00105 0.00133 0.00028 -1.05883 D40 1.07654 0.00000 -0.00098 0.00115 0.00017 1.07672 D41 3.14041 -0.00004 -0.00120 0.00136 0.00017 3.14057 D42 3.11616 -0.00001 -0.00069 0.00120 0.00051 3.11666 D43 -1.03138 0.00002 -0.00063 0.00103 0.00040 -1.03098 D44 1.03248 -0.00001 -0.00084 0.00124 0.00039 1.03288 D45 1.00352 0.00002 -0.00045 0.00080 0.00035 1.00386 D46 3.13917 0.00006 -0.00038 0.00062 0.00024 3.13941 D47 -1.08015 0.00002 -0.00060 0.00083 0.00023 -1.07992 D48 -0.01076 0.00001 0.00105 -0.00025 0.00080 -0.00997 D49 -3.13925 0.00001 0.00135 -0.00082 0.00052 -3.13873 D50 2.07095 0.00002 0.00091 -0.00007 0.00083 2.07178 D51 -1.05754 0.00002 0.00120 -0.00064 0.00056 -1.05698 D52 -2.10628 0.00002 0.00047 0.00053 0.00100 -2.10528 D53 1.04842 0.00002 0.00076 -0.00004 0.00072 1.04914 D54 1.00921 -0.00003 -0.00050 0.00089 0.00039 1.00960 D55 3.10358 -0.00003 -0.00049 0.00087 0.00038 3.10396 D56 -1.09014 -0.00005 -0.00064 0.00094 0.00030 -1.08984 D57 -1.14071 0.00003 -0.00066 0.00147 0.00080 -1.13991 D58 0.95365 0.00004 -0.00065 0.00145 0.00079 0.95445 D59 3.04312 0.00002 -0.00080 0.00152 0.00072 3.04384 D60 3.08262 0.00002 -0.00046 0.00117 0.00070 3.08332 D61 -1.10620 0.00002 -0.00045 0.00115 0.00069 -1.10551 D62 0.98327 0.00000 -0.00060 0.00122 0.00062 0.98388 D63 2.35955 0.00003 0.00214 -0.00258 -0.00044 2.35911 D64 -0.81183 0.00001 0.00063 -0.00103 -0.00040 -0.81223 D65 -1.76506 0.00002 0.00245 -0.00315 -0.00071 -1.76577 D66 1.34674 -0.00001 0.00094 -0.00160 -0.00066 1.34608 D67 0.30057 0.00002 0.00236 -0.00299 -0.00063 0.29995 D68 -2.87081 -0.00001 0.00085 -0.00143 -0.00058 -2.87139 D69 -0.01326 0.00006 0.00147 -0.00093 0.00055 -0.01272 D70 -3.14066 0.00004 0.00072 -0.00042 0.00031 -3.14036 D71 3.10519 0.00001 0.00052 -0.00042 0.00009 3.10528 D72 -0.02221 -0.00001 -0.00023 0.00009 -0.00015 -0.02236 D73 2.87981 -0.00001 -0.00077 0.00084 0.00006 2.87987 D74 -0.26400 -0.00001 -0.00064 0.00073 0.00009 -0.26391 D75 -0.27670 0.00002 0.00002 0.00030 0.00032 -0.27639 D76 2.86267 0.00002 0.00014 0.00020 0.00034 2.86301 D77 3.12959 0.00000 0.00013 -0.00011 0.00003 3.12962 D78 -0.03018 0.00001 0.00018 -0.00007 0.00012 -0.03007 D79 -0.00982 0.00000 0.00001 0.00000 0.00001 -0.00981 D80 3.11360 0.00000 0.00006 0.00004 0.00009 3.11369 D81 -3.13261 0.00000 -0.00015 0.00010 -0.00004 -3.13266 D82 0.00077 -0.00001 -0.00020 0.00006 -0.00014 0.00063 D83 0.00682 0.00000 -0.00002 0.00000 -0.00002 0.00680 D84 3.14020 -0.00001 -0.00008 -0.00004 -0.00012 3.14008 D85 0.00599 0.00001 0.00008 0.00001 0.00009 0.00608 D86 3.13856 0.00000 -0.00002 0.00004 0.00002 3.13858 D87 -3.11766 0.00000 0.00004 -0.00003 0.00001 -3.11765 D88 0.01491 0.00000 -0.00007 0.00000 -0.00007 0.01484 D89 3.13956 -0.00002 -0.00032 0.00010 -0.00022 3.13934 D90 0.00096 -0.00001 -0.00016 -0.00002 -0.00018 0.00079 D91 0.00696 -0.00001 -0.00021 0.00007 -0.00015 0.00681 D92 -3.13164 -0.00001 -0.00006 -0.00004 -0.00010 -3.13174 D93 3.14068 0.00002 0.00030 -0.00010 0.00020 3.14088 D94 0.00245 0.00001 0.00023 -0.00004 0.00018 0.00263 D95 -0.00392 0.00001 0.00015 0.00001 0.00016 -0.00375 D96 3.14104 0.00001 0.00007 0.00007 0.00014 3.14118 D97 -0.00004 0.00000 -0.00006 -0.00001 -0.00006 -0.00011 D98 -3.13340 0.00000 0.00000 0.00004 0.00004 -3.13336 D99 3.13817 0.00000 0.00002 -0.00006 -0.00004 3.13813 D100 0.00482 0.00000 0.00008 -0.00002 0.00006 0.00488 D101 -3.12950 0.00000 0.00018 -0.00032 -0.00015 -3.12965 D102 0.01134 0.00001 0.00038 -0.00039 0.00000 0.01133 D103 -0.00028 0.00000 -0.00010 0.00022 0.00011 -0.00017 D104 3.14056 0.00001 0.00011 0.00015 0.00026 3.14081 D105 -0.01029 0.00002 -0.00005 0.00060 0.00056 -0.00973 D106 3.12988 0.00000 -0.00009 0.00018 0.00010 3.12997 D107 -3.13924 0.00002 0.00024 0.00006 0.00029 -3.13894 D108 0.00093 0.00000 0.00020 -0.00036 -0.00017 0.00076 D109 3.14124 0.00000 0.00000 -0.00002 -0.00002 3.14122 D110 -0.00045 0.00000 -0.00009 0.00009 0.00000 -0.00046 D111 0.00040 -0.00001 -0.00021 0.00004 -0.00017 0.00024 D112 -3.14129 -0.00001 -0.00030 0.00015 -0.00015 -3.14144 D113 -3.14113 0.00000 0.00010 -0.00014 -0.00004 -3.14117 D114 0.00023 0.00000 -0.00002 0.00001 -0.00001 0.00022 D115 0.00057 0.00000 0.00019 -0.00025 -0.00006 0.00051 D116 -3.14126 0.00000 0.00007 -0.00010 -0.00002 -3.14128 D117 0.00006 0.00000 -0.00010 0.00011 0.00001 0.00007 D118 -3.14073 -0.00001 -0.00016 0.00009 -0.00006 -3.14080 D119 -3.14130 0.00000 0.00002 -0.00005 -0.00003 -3.14132 D120 0.00110 -0.00001 -0.00004 -0.00006 -0.00010 0.00100 D121 3.13936 -0.00002 -0.00014 -0.00021 -0.00034 3.13902 D122 -0.00082 0.00000 -0.00010 0.00020 0.00011 -0.00072 D123 -0.00301 -0.00002 -0.00008 -0.00019 -0.00027 -0.00329 D124 3.13999 0.00001 -0.00004 0.00022 0.00018 3.14016 Item Value Threshold Converged? Maximum Force 0.000297 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.008754 0.000006 NO RMS Displacement 0.001539 0.000004 NO Predicted change in Energy=-2.280008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978703 7.974959 6.704291 2 9 0 -1.999368 10.821556 2.784717 3 9 0 2.381712 9.349767 -0.088615 4 8 0 1.103301 8.429279 4.462440 5 7 0 1.121212 11.239746 5.082333 6 7 0 2.152343 10.965268 5.928431 7 7 0 2.679053 12.707770 4.571452 8 7 0 -0.489857 7.370035 6.503222 9 7 0 3.757332 4.171885 12.012711 10 6 0 3.054936 11.870541 5.580019 11 6 0 1.458469 12.277738 4.285779 12 6 0 -0.098429 10.448860 5.107486 13 6 0 -0.044363 9.199992 4.169234 14 6 0 -1.347032 8.336847 4.376801 15 6 0 -1.368733 7.104096 3.448942 16 6 0 -1.470960 7.887159 5.813882 17 6 0 -2.191104 7.265905 8.067946 18 6 0 -0.869766 7.017283 7.788945 19 6 0 2.977140 4.656313 11.297314 20 6 0 0.119521 6.418122 8.702325 21 6 0 -0.122584 6.334030 10.085439 22 6 0 0.807126 5.755845 10.938267 23 6 0 2.013403 5.251387 10.420833 24 6 0 2.270427 5.336909 9.042131 25 6 0 1.331161 5.914467 8.197457 26 6 0 0.075296 9.649128 2.709487 27 6 0 1.189453 9.288910 1.942978 28 6 0 1.292316 9.714758 0.624677 29 6 0 0.322074 10.498331 0.013587 30 6 0 -0.794043 10.865424 0.764720 31 6 0 -0.894235 10.439278 2.081877 32 1 0 4.014497 11.933127 6.075110 33 1 0 0.794852 12.682733 3.535290 34 1 0 0.936013 7.992117 5.321357 35 1 0 -2.206767 8.968694 4.141324 36 1 0 -2.741681 7.058397 8.973382 37 1 0 -1.037630 6.738152 10.504559 38 1 0 0.610494 5.699267 12.003126 39 1 0 3.200203 4.948881 8.640889 40 1 0 1.528365 5.972310 7.133762 41 1 0 1.968196 8.679367 2.381274 42 1 0 0.438787 10.810264 -1.017755 43 1 0 -1.585094 11.475179 0.343276 44 1 0 -0.934741 11.092651 4.832780 45 1 0 -0.233258 10.124156 6.139457 46 1 0 -0.487011 6.483146 3.621725 47 1 0 -2.261737 6.502951 3.638961 48 1 0 -1.379949 7.410028 2.400332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942193 0.000000 3 F 8.761718 5.442064 0.000000 4 O 4.679216 4.261960 4.815987 0.000000 5 N 5.486245 3.897685 5.647972 2.878075 0.000000 6 N 5.989286 5.209635 6.234363 3.111408 1.361782 7 N 7.678457 5.351434 5.751592 4.560742 2.200673 8 N 2.569185 5.293288 7.457718 2.797310 4.425961 9 N 9.381730 12.748081 13.234231 9.065090 10.243725 10 C 7.269412 5.870270 6.240267 4.110979 2.094011 11 C 6.637138 4.041075 5.344222 3.868849 1.351173 12 C 4.118974 3.024521 5.861618 2.436995 1.453842 13 C 4.066641 2.892819 4.902810 1.413189 2.520499 14 C 2.865401 3.022260 5.905038 2.453571 3.875155 15 C 3.734662 3.828630 5.623449 2.982322 5.096214 16 C 1.753233 4.250381 7.198733 2.957551 4.300506 17 C 1.727029 6.371180 9.580324 5.020579 5.973001 18 C 2.557583 6.386767 8.835640 4.117325 5.396197 19 C 8.220787 11.629280 12.329737 8.028825 9.241863 20 C 4.001859 7.674504 9.539008 4.794705 6.111938 21 C 4.720406 8.772728 10.903098 6.124621 7.116470 22 C 6.097829 10.000910 11.704175 7.012225 8.028933 23 C 6.793501 10.268369 11.286313 6.813937 8.071929 24 C 6.322829 9.352418 9.974263 5.647876 7.200290 25 C 5.005008 8.029302 9.031274 4.508497 6.173060 26 C 5.299831 2.384215 3.638481 2.370162 3.042106 27 C 6.462978 3.636772 2.356385 2.663471 3.696752 28 C 7.630872 4.089739 1.352326 4.051742 4.714400 29 C 7.875788 3.629425 2.360456 4.968258 5.184641 30 C 6.957444 2.352684 3.620886 4.817453 4.738154 31 C 5.637782 1.364346 4.077977 3.700990 3.702096 32 H 8.060261 6.944700 6.879770 4.832465 3.136476 33 H 6.815087 3.440205 5.172956 4.364243 2.140575 34 H 4.151843 4.801743 5.762035 0.978179 3.261676 35 H 2.855205 2.305752 6.252338 3.369070 4.137465 36 H 2.458667 7.280932 10.659236 6.083733 6.895353 37 H 4.442915 8.786074 11.433624 6.629532 7.370582 38 H 6.792552 10.864083 12.754355 8.034785 8.880041 39 H 7.147478 9.788698 9.810298 5.828344 7.520672 40 H 4.950627 7.407717 8.018612 3.654221 5.667452 41 H 6.607305 4.526953 2.592446 2.267563 3.816890 42 H 8.907759 4.517026 2.602174 6.011922 6.153149 43 H 7.392982 2.561148 4.521001 5.785541 5.462434 44 H 4.171371 2.324109 6.185195 3.374066 2.076261 45 H 3.532075 3.854840 6.799016 2.733383 2.048570 46 H 4.235120 4.670075 5.496700 2.650156 5.229245 47 H 3.475211 4.410093 6.600060 3.963879 5.997074 48 H 4.625929 3.488546 4.909942 3.384921 5.302422 6 7 8 9 10 6 N 0.000000 7 N 2.270491 0.000000 8 N 4.498590 6.501165 0.000000 9 N 9.259832 11.375252 7.656451 0.000000 10 C 1.324985 1.363616 5.802795 10.056947 0.000000 11 C 2.214124 1.325278 5.727004 11.432195 2.095131 12 C 2.450837 3.620002 3.403007 10.097001 3.491157 13 C 3.322122 4.459068 2.999117 10.062548 4.327564 14 C 4.643466 5.945773 2.488199 10.085065 5.771659 15 C 5.783986 7.003268 3.189322 10.402526 6.843197 16 C 4.755649 6.481090 1.305821 8.919853 6.033718 17 C 6.093303 8.096777 2.313751 7.779332 7.410358 18 C 5.308601 7.438281 1.386308 6.880881 6.620934 19 C 8.325149 10.495334 6.509046 1.164115 9.205357 20 C 5.701174 7.948270 2.472557 5.407208 6.935008 21 C 6.626038 8.881317 3.747063 4.841796 7.813348 22 C 7.351609 9.610916 4.894630 3.516685 8.435223 23 C 7.269761 9.500317 5.109077 2.596283 8.266286 24 C 6.433312 8.630385 4.266009 3.520300 7.435727 25 C 5.597625 7.817525 2.881878 4.845519 6.730319 26 C 4.050672 4.427387 4.461623 11.406469 4.696050 27 C 4.429579 4.562498 5.224748 11.583500 4.834554 28 C 5.516631 5.143752 6.575040 12.902986 5.684157 29 C 6.209129 5.586689 7.249884 13.992994 6.351114 30 C 5.946013 5.472461 6.726119 13.857697 6.245958 31 C 4.935006 4.910441 5.397413 12.630865 5.466394 32 H 2.103778 2.155104 6.426064 9.775383 1.081568 33 H 3.243392 2.150457 6.219635 12.372448 3.154132 34 H 3.269193 5.083103 1.953688 8.205378 4.427067 35 H 5.116825 6.167409 3.328971 10.979006 6.178679 36 H 6.963250 8.982025 3.357011 7.733475 8.262713 37 H 6.998957 9.200644 4.087791 5.643750 8.206194 38 H 8.185963 10.422469 5.852452 3.497939 9.236679 39 H 6.682241 8.776804 4.903892 3.504753 7.569637 40 H 5.174147 7.297666 2.534647 5.658088 6.287580 41 H 4.223929 4.640068 4.974619 10.783459 4.647211 42 H 7.156102 6.313363 8.322418 14.995794 7.176283 43 H 6.739614 6.130228 7.483093 14.766696 7.007829 44 H 3.278227 3.966914 4.104408 11.021069 4.132917 45 H 2.538325 4.197053 2.789866 9.265497 3.764977 46 H 5.690035 7.047828 3.014896 9.683234 6.738274 47 H 6.681171 7.986283 3.477841 10.572736 7.800368 48 H 6.128972 7.018214 4.198519 11.369918 7.048034 11 12 13 14 15 11 C 0.000000 12 C 2.538490 0.000000 13 C 3.427041 1.562982 0.000000 14 C 4.838361 2.559982 1.576403 0.000000 15 C 5.954825 3.943588 2.581774 1.543072 0.000000 16 C 5.494891 2.990843 2.542356 1.510886 2.493307 17 C 7.262413 4.824398 4.852746 3.934962 4.694431 18 C 6.735372 4.422771 4.306718 3.689411 4.369454 19 C 10.466809 9.018131 8.976860 8.951999 9.299204 20 C 7.458804 5.405295 5.321144 4.954033 5.503045 21 C 8.453606 6.458516 6.574294 6.172447 6.796248 22 C 9.338893 7.539391 7.642446 7.372570 7.914678 23 C 9.344328 7.726915 7.675180 7.572510 7.967349 24 C 8.453240 6.872041 6.635269 6.622004 6.902913 25 C 7.470518 5.670305 5.377111 5.257190 5.590442 26 C 3.362656 2.533801 1.531960 2.554414 3.018145 27 C 3.807122 3.608079 2.546846 3.641933 3.685873 28 C 4.472151 4.750647 3.823033 4.789909 4.676881 29 C 4.765428 5.111465 4.369137 5.147384 5.116769 30 C 4.412062 4.417807 3.863469 4.443718 4.656490 31 C 3.711110 3.128532 2.571998 3.145142 3.635581 32 H 3.139067 4.478337 5.251356 6.675588 7.693860 33 H 1.080574 2.874011 3.638084 4.917574 5.984125 34 H 4.439812 2.674209 1.935843 2.494658 3.099415 35 H 4.940100 2.751263 2.174917 1.092623 2.158337 36 H 8.176577 5.781624 5.911158 4.970718 5.692672 37 H 8.694294 6.616634 6.869031 6.340424 7.072855 38 H 10.176090 8.403039 8.605451 8.303588 8.891848 39 H 8.701308 7.322272 6.971001 7.094935 7.244063 40 H 6.919126 5.176074 4.656160 4.632469 4.822035 41 H 4.103076 3.851529 2.741942 3.884609 3.841418 42 H 5.596490 6.159366 5.452638 6.197433 6.078996 43 H 5.044869 5.095213 4.710443 5.116163 5.366408 44 H 2.726004 1.090573 2.194362 2.823536 4.244046 45 H 3.306959 1.090218 2.184385 2.746255 4.201064 46 H 6.148427 4.252689 2.806591 2.178527 1.092184 47 H 6.899744 4.733568 3.531567 2.178134 1.093132 48 H 5.941896 4.266787 2.848994 2.183233 1.092384 16 17 18 19 20 16 C 0.000000 17 C 2.446502 0.000000 18 C 2.240311 1.373167 0.000000 19 C 7.764791 6.629443 5.716775 0.000000 20 C 3.609821 2.541684 1.473753 4.243102 0.000000 21 C 4.740942 3.036024 2.509781 3.727152 1.406659 22 C 5.999291 4.416831 3.784365 2.459033 2.431223 23 C 6.349180 5.222283 4.284611 1.432172 2.810931 24 C 5.560876 4.957349 3.775572 2.459371 2.431231 25 C 4.174306 3.774852 2.495429 3.728446 1.405928 26 C 3.890078 6.287241 5.798331 10.348896 6.808484 27 C 4.901693 7.282579 6.601213 10.590580 7.421251 28 C 6.156595 8.575159 7.954729 11.930284 8.802935 29 C 6.608827 9.035338 8.601998 12.980794 9.601213 30 C 5.901043 8.261079 8.009598 12.794936 9.144324 31 C 4.557826 6.898202 6.654418 11.547922 7.812025 32 H 6.821168 8.016473 7.138542 9.016626 7.244886 33 H 5.772643 7.668307 7.277490 11.376941 8.148599 34 H 2.459088 4.224926 3.209382 7.141838 3.817731 35 H 2.123342 4.279965 4.347495 9.832482 5.720120 36 H 3.504857 1.079819 2.215547 6.623864 2.944470 37 H 4.848757 2.747017 2.735078 4.591393 2.165517 38 H 6.886659 5.078281 4.657001 2.680846 3.413663 39 H 6.200420 5.896020 4.644216 2.681780 3.413655 40 H 3.795350 4.047287 2.696714 4.600648 2.154990 41 H 4.923229 7.185812 6.329255 9.833550 6.963226 42 H 7.672218 10.100929 9.677653 13.999116 10.671120 43 H 6.543274 8.817923 8.707612 13.685826 9.917320 44 H 3.394888 5.166114 5.035053 9.925697 6.159226 45 H 2.577219 3.965077 3.574719 8.173582 4.519672 46 H 2.782976 4.825508 4.218711 8.616979 5.117090 47 H 2.696598 4.494775 4.407322 9.460775 5.596003 48 H 3.447935 5.727180 5.426940 10.282191 6.553427 21 22 23 24 25 21 C 0.000000 22 C 1.387795 0.000000 23 C 2.418067 1.406172 0.000000 24 C 2.794503 2.431478 1.405061 0.000000 25 C 2.419481 2.794962 2.418374 1.388981 0.000000 26 C 8.089110 9.132690 9.086322 7.969705 6.755938 27 C 8.760847 9.671812 9.426268 8.196633 7.108126 28 C 10.145801 11.057962 10.789176 9.538123 8.472940 29 C 10.907856 11.919524 11.777172 10.580688 9.434288 30 C 10.385576 11.496634 11.516930 10.414940 9.180089 31 C 9.028040 10.161930 10.242401 9.192083 7.926324 32 H 8.034181 8.490956 8.217989 7.440100 6.923071 33 H 9.167997 10.138342 10.203944 9.298588 8.236069 34 H 5.154257 6.047082 5.888721 4.761822 3.569975 35 H 6.827721 8.099653 8.429736 7.566574 6.188494 36 H 2.936162 4.260452 5.288784 5.299951 4.301010 37 H 1.084567 2.134515 3.395039 3.878843 3.407690 38 H 2.148919 1.084339 2.161574 3.413821 3.879277 39 H 3.878953 3.414081 2.160603 1.084456 2.149955 40 H 3.401305 3.878311 3.399975 2.143890 1.083366 41 H 8.320225 9.116863 8.740001 7.458578 6.471358 42 H 11.984687 12.985733 12.814907 11.598009 10.473074 43 H 11.112159 12.275476 12.379092 11.323139 10.055556 44 H 7.134038 8.294128 8.604549 7.817948 6.577914 45 H 5.472484 6.572147 6.864514 6.132837 4.940066 46 H 6.475697 7.465624 7.348277 6.188548 4.956457 47 H 6.794232 7.953361 8.114002 7.148035 5.833962 48 H 7.861273 8.967494 8.972347 7.857261 6.572174 26 27 28 29 30 26 C 0.000000 27 C 1.399514 0.000000 28 C 2.414928 1.389188 0.000000 29 C 2.837238 2.436717 1.388808 0.000000 30 C 2.453007 2.794269 2.386742 1.394516 0.000000 31 C 1.399365 2.384197 2.725687 2.400149 1.387999 32 H 5.662277 5.661032 6.483722 7.241180 7.243085 33 H 3.225287 3.769510 4.186647 4.171034 3.674678 34 H 3.210667 3.627582 5.015301 5.901732 5.657908 35 H 2.778661 4.058272 5.016672 5.076715 4.122478 36 H 7.340547 8.357966 9.645220 10.074605 9.255749 37 H 8.394971 9.206897 10.578322 11.227120 10.581029 38 H 10.112347 10.697071 12.085452 12.917556 12.448441 39 H 8.187728 8.230491 9.519100 10.654124 10.629841 40 H 5.933347 6.169193 7.511978 8.522728 8.360672 41 H 2.152029 1.081706 2.148134 3.409440 3.875829 42 H 3.920803 3.412324 2.150867 1.083785 2.167978 43 H 3.419110 3.877747 3.384931 2.167998 1.084056 44 H 2.759041 4.014553 4.956461 5.015717 4.076830 45 H 3.476427 4.509121 5.736530 6.162359 5.454516 46 H 3.342425 3.674376 4.753064 5.458478 5.240334 47 H 4.027912 4.748541 5.659762 5.981845 5.426468 48 H 2.688286 3.215773 3.950409 4.258056 3.867592 31 32 33 34 35 31 C 0.000000 32 H 6.501781 0.000000 33 H 3.162044 4.168777 0.000000 34 H 4.453385 5.057348 5.021139 0.000000 35 H 2.850733 7.157619 4.813634 3.496176 0.000000 36 H 7.895331 8.820936 8.585631 5.266361 5.223424 37 H 9.201112 8.493043 9.341667 5.686236 6.843461 38 H 11.097887 9.251467 10.977570 7.071716 8.968503 39 H 9.483118 7.485051 9.574200 5.040549 8.101871 40 H 7.165496 6.544687 7.649628 2.777645 5.646611 41 H 3.373490 5.330922 4.328444 3.190894 4.540022 42 H 3.394451 8.022173 4.935904 6.955108 6.083291 43 H 2.138483 8.026148 4.160683 6.577917 4.592832 44 H 2.827721 5.171532 2.683903 3.654004 2.570477 45 H 4.123123 4.617352 3.792757 2.565555 3.036834 46 H 4.264732 7.482310 6.331313 2.681555 3.066837 47 H 4.448510 8.649436 6.895157 3.908155 2.516998 48 H 3.084426 7.941188 5.815437 3.772915 2.478734 36 37 38 39 40 36 H 0.000000 37 H 2.313190 0.000000 38 H 4.718439 2.457906 0.000000 39 H 6.314000 4.963264 4.309793 0.000000 40 H 4.774630 4.305011 4.962635 2.472626 0.000000 41 H 8.262347 8.876434 10.163877 7.390342 5.487053 42 H 11.136189 12.309574 13.989107 11.630590 9.541499 43 H 9.763421 11.224563 13.195979 11.590600 9.278248 44 H 6.056800 7.151316 9.104406 8.327387 6.130196 45 H 4.870544 5.582666 7.394199 6.695468 4.618417 46 H 5.835639 6.909531 8.489221 6.414166 4.081311 47 H 5.384693 6.977836 8.880027 7.567510 5.182672 48 H 6.721826 8.139232 9.955010 8.122782 5.738526 41 42 43 44 45 41 H 0.000000 42 H 4.293391 0.000000 43 H 4.959422 2.527966 0.000000 44 H 4.501207 6.016235 4.552464 0.000000 45 H 4.588873 7.221362 6.103149 1.771289 0.000000 46 H 3.519964 6.411382 6.072429 4.786925 4.433995 47 H 4.920457 6.894256 6.003535 4.924578 4.845650 48 H 3.580734 5.152933 4.560593 4.435845 4.760508 46 47 48 46 H 0.000000 47 H 1.774920 0.000000 48 H 1.774330 1.770464 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): 0.2270720 0.0712826 0.0648110 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 3103.3016610043 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000168 -0.000064 0.000248 Rot= 1.000000 0.000005 0.000013 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3027 2555. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3689 3368. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140062 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000021391 -0.000086515 -0.000014061 2 9 0.000042080 -0.000019297 0.000007852 3 9 0.000049503 -0.000018184 -0.000021376 4 8 0.000057609 -0.000078985 0.000167286 5 7 0.000096358 0.000070267 -0.000025394 6 7 0.000001856 -0.000026972 0.000021291 7 7 0.000040512 0.000072563 -0.000034786 8 7 0.000021144 -0.000047748 0.000003170 9 7 0.000143526 -0.000029892 -0.000029384 10 6 -0.000019359 -0.000045198 0.000028797 11 6 -0.000035196 0.000001223 -0.000032844 12 6 -0.000065773 -0.000004718 0.000024108 13 6 0.000010034 0.000008217 -0.000045891 14 6 -0.000105695 -0.000020777 -0.000035202 15 6 0.000013022 -0.000020825 -0.000022716 16 6 -0.000016974 0.000124639 0.000023527 17 6 0.000014017 0.000073949 0.000017487 18 6 -0.000016867 -0.000038418 -0.000013982 19 6 -0.000266267 0.000043434 0.000091472 20 6 -0.000015560 -0.000006777 -0.000010487 21 6 -0.000039346 0.000017838 0.000030960 22 6 -0.000005174 -0.000009968 0.000106625 23 6 0.000091086 -0.000005166 -0.000105425 24 6 0.000057894 -0.000016384 -0.000037266 25 6 0.000040618 -0.000004049 -0.000028718 26 6 -0.000056602 0.000046209 0.000000717 27 6 0.000008365 0.000018225 -0.000013104 28 6 -0.000029373 0.000013593 0.000035646 29 6 -0.000037172 0.000010947 -0.000002013 30 6 -0.000009623 0.000019767 -0.000033355 31 6 -0.000001809 -0.000012585 0.000016794 32 1 -0.000019566 -0.000008014 -0.000010157 33 1 0.000005295 -0.000019227 0.000039529 34 1 0.000042871 0.000016740 -0.000078858 35 1 0.000016170 -0.000034531 0.000028757 36 1 0.000009156 0.000020424 -0.000022789 37 1 0.000035320 -0.000025035 -0.000005349 38 1 -0.000007788 0.000007184 -0.000030906 39 1 -0.000026443 0.000010149 -0.000005397 40 1 -0.000003358 -0.000014047 0.000027053 41 1 -0.000010426 -0.000006110 -0.000017477 42 1 -0.000007431 -0.000001131 0.000012850 43 1 0.000026320 -0.000011930 0.000004989 44 1 0.000023466 -0.000030699 0.000002862 45 1 -0.000015191 0.000019674 -0.000041383 46 1 -0.000034014 0.000011013 -0.000011012 47 1 0.000030581 0.000039135 -0.000007179 48 1 -0.000010408 -0.000002006 0.000044741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266267 RMS 0.000046867 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 0.000249159 RMS 0.000029072 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.54D-06 DEPred=-2.28D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 2.1330D-01 3.2168D-02 Trust test= 6.78D-01 RLast= 1.07D-02 DXMaxT set to 1.27D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00222 0.00240 0.00345 0.00722 0.00884 Eigenvalues --- 0.00920 0.01096 0.01183 0.01475 0.01541 Eigenvalues --- 0.01649 0.01737 0.01846 0.01899 0.02017 Eigenvalues --- 0.02021 0.02085 0.02093 0.02118 0.02128 Eigenvalues --- 0.02129 0.02132 0.02140 0.02161 0.02162 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02225 0.02295 0.02373 0.02437 0.02490 Eigenvalues --- 0.02713 0.03237 0.04341 0.04431 0.05033 Eigenvalues --- 0.05352 0.05518 0.05566 0.05864 0.06164 Eigenvalues --- 0.07035 0.07403 0.08114 0.09628 0.12726 Eigenvalues --- 0.15652 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16014 0.16032 0.16086 0.16708 0.17412 Eigenvalues --- 0.18308 0.19043 0.20456 0.21944 0.22057 Eigenvalues --- 0.22352 0.22691 0.22975 0.23242 0.23656 Eigenvalues --- 0.23864 0.24210 0.24627 0.24670 0.24995 Eigenvalues --- 0.25000 0.25004 0.25108 0.25182 0.25456 Eigenvalues --- 0.26634 0.27737 0.28234 0.28651 0.29081 Eigenvalues --- 0.29764 0.31882 0.32323 0.34323 0.34411 Eigenvalues --- 0.34501 0.34641 0.34788 0.34893 0.35117 Eigenvalues --- 0.35343 0.35385 0.35406 0.35452 0.35475 Eigenvalues --- 0.35547 0.35673 0.35791 0.35892 0.35956 Eigenvalues --- 0.36971 0.38150 0.40673 0.41173 0.41862 Eigenvalues --- 0.42273 0.42459 0.44449 0.44770 0.45058 Eigenvalues --- 0.45834 0.46081 0.46220 0.46400 0.46640 Eigenvalues --- 0.47256 0.47502 0.47656 0.49019 0.50681 Eigenvalues --- 0.51232 0.52410 0.52723 0.54188 0.58435 Eigenvalues --- 0.61874 0.63690 1.25726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.19274553D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55759 0.23297 0.19576 0.00896 0.00473 Iteration 1 RMS(Cart)= 0.00125925 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31313 -0.00001 0.00004 -0.00015 -0.00011 3.31302 R2 3.26361 -0.00003 -0.00004 0.00002 -0.00002 3.26359 R3 2.57824 -0.00004 -0.00006 0.00006 0.00000 2.57824 R4 2.55553 0.00006 0.00016 -0.00020 -0.00004 2.55549 R5 2.67054 0.00013 0.00019 -0.00014 0.00004 2.67058 R6 1.84849 -0.00008 0.00006 -0.00019 -0.00013 1.84836 R7 2.57340 -0.00001 0.00001 -0.00005 -0.00005 2.57335 R8 2.55335 0.00000 -0.00010 0.00017 0.00007 2.55342 R9 2.74736 0.00008 0.00008 0.00002 0.00010 2.74746 R10 2.50386 -0.00001 0.00000 0.00000 0.00000 2.50386 R11 2.57686 0.00006 0.00000 0.00006 0.00006 2.57692 R12 2.50441 0.00003 0.00009 -0.00012 -0.00003 2.50438 R13 2.46764 0.00005 -0.00004 0.00014 0.00010 2.46775 R14 2.61974 0.00001 0.00000 0.00000 0.00000 2.61974 R15 2.19986 0.00009 0.00001 0.00003 0.00004 2.19990 R16 2.04387 -0.00002 0.00001 -0.00006 -0.00005 2.04382 R17 2.04199 -0.00004 0.00001 -0.00009 -0.00008 2.04191 R18 2.95361 0.00001 -0.00002 0.00003 0.00001 2.95362 R19 2.06088 -0.00004 0.00002 -0.00011 -0.00009 2.06080 R20 2.06021 -0.00004 0.00001 -0.00009 -0.00008 2.06013 R21 2.97897 0.00008 -0.00010 0.00034 0.00024 2.97921 R22 2.89498 0.00002 -0.00006 0.00016 0.00010 2.89509 R23 2.91598 -0.00002 0.00002 -0.00008 -0.00006 2.91593 R24 2.85516 0.00000 0.00001 -0.00006 -0.00005 2.85511 R25 2.06476 -0.00004 0.00004 -0.00016 -0.00011 2.06465 R26 2.06393 -0.00003 0.00003 -0.00011 -0.00008 2.06385 R27 2.06572 -0.00005 0.00003 -0.00015 -0.00012 2.06560 R28 2.06431 -0.00004 -0.00002 -0.00005 -0.00007 2.06424 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04056 -0.00003 0.00001 -0.00006 -0.00005 2.04051 R31 2.78499 0.00002 -0.00001 0.00005 0.00004 2.78503 R32 2.70641 -0.00005 0.00003 -0.00013 -0.00010 2.70631 R33 2.65820 0.00004 -0.00002 0.00008 0.00006 2.65827 R34 2.65682 0.00005 -0.00006 0.00018 0.00012 2.65693 R35 2.62255 -0.00001 0.00006 -0.00012 -0.00006 2.62249 R36 2.04953 -0.00004 0.00001 -0.00009 -0.00008 2.04945 R37 2.65728 0.00002 -0.00005 0.00013 0.00008 2.65736 R38 2.04910 -0.00003 -0.00001 -0.00004 -0.00004 2.04906 R39 2.65518 0.00003 -0.00002 0.00007 0.00006 2.65524 R40 2.62479 -0.00001 0.00006 -0.00012 -0.00006 2.62473 R41 2.04932 -0.00002 -0.00002 -0.00001 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00006 2.04720 R43 2.64470 0.00001 0.00002 -0.00004 -0.00001 2.64468 R44 2.64442 -0.00004 -0.00002 0.00000 -0.00003 2.64439 R45 2.62519 -0.00001 -0.00004 0.00006 0.00002 2.62521 R46 2.04413 -0.00001 0.00000 -0.00002 -0.00002 2.04411 R47 2.62447 0.00002 -0.00004 0.00008 0.00005 2.62451 R48 2.63525 -0.00003 0.00004 -0.00010 -0.00007 2.63519 R49 2.04806 -0.00001 0.00000 -0.00003 -0.00003 2.04803 R50 2.62294 0.00001 0.00002 -0.00003 -0.00001 2.62293 R51 2.04857 -0.00003 0.00001 -0.00007 -0.00006 2.04851 A1 1.55906 0.00000 -0.00006 0.00010 0.00004 1.55909 A2 1.86192 0.00006 0.00020 -0.00013 0.00007 1.86199 A3 1.90935 0.00003 0.00006 -0.00003 0.00004 1.90939 A4 2.11159 -0.00003 -0.00010 0.00017 0.00007 2.11167 A5 2.26205 0.00000 0.00003 -0.00012 -0.00010 2.26195 A6 1.78720 -0.00002 -0.00008 0.00004 -0.00005 1.78715 A7 1.78655 -0.00004 -0.00009 0.00005 -0.00005 1.78650 A8 1.96543 -0.00002 0.00004 -0.00012 -0.00008 1.96534 A9 2.01109 0.00003 0.00009 -0.00004 0.00006 2.01114 A10 2.12179 -0.00002 -0.00003 -0.00004 -0.00007 2.12172 A11 2.15028 -0.00001 -0.00006 0.00008 0.00001 2.15030 A12 1.93059 0.00000 0.00002 -0.00002 0.00000 1.93059 A13 2.14609 -0.00002 0.00002 -0.00011 -0.00008 2.14600 A14 2.20646 0.00002 -0.00005 0.00013 0.00008 2.20655 A15 1.97715 0.00002 0.00002 0.00009 0.00011 1.97726 A16 1.89424 0.00000 -0.00012 0.00021 0.00009 1.89433 A17 1.85683 0.00000 -0.00013 0.00030 0.00018 1.85700 A18 1.92517 -0.00001 0.00007 -0.00016 -0.00009 1.92508 A19 1.91190 -0.00001 0.00002 -0.00014 -0.00012 1.91178 A20 1.89591 0.00000 0.00013 -0.00031 -0.00018 1.89573 A21 1.91698 -0.00001 -0.00009 0.00011 0.00001 1.91699 A22 1.92320 0.00001 0.00027 -0.00035 -0.00008 1.92313 A23 1.86937 0.00004 0.00006 0.00024 0.00031 1.86968 A24 1.90697 0.00001 -0.00017 0.00018 0.00002 1.90698 A25 1.91819 -0.00003 -0.00003 -0.00010 -0.00014 1.91805 A26 1.92894 -0.00002 -0.00004 -0.00008 -0.00012 1.92882 A27 1.94967 -0.00001 0.00018 -0.00028 -0.00010 1.94957 A28 1.93476 0.00000 0.00020 -0.00040 -0.00021 1.93456 A29 1.88095 0.00001 -0.00020 0.00044 0.00024 1.88119 A30 1.91028 0.00002 -0.00013 0.00034 0.00021 1.91050 A31 1.89793 -0.00001 0.00002 -0.00010 -0.00007 1.89786 A32 1.88869 -0.00002 -0.00008 0.00001 -0.00007 1.88861 A33 1.92594 0.00002 0.00004 0.00006 0.00010 1.92603 A34 1.92442 -0.00002 0.00000 -0.00009 -0.00009 1.92433 A35 1.93223 -0.00002 -0.00004 0.00001 -0.00003 1.93220 A36 1.89584 0.00000 -0.00001 0.00004 0.00002 1.89586 A37 1.89586 0.00000 0.00002 0.00001 0.00003 1.89589 A38 1.88861 0.00001 -0.00001 -0.00002 -0.00003 1.88858 A39 1.97998 0.00001 0.00002 0.00001 0.00003 1.98000 A40 2.13968 -0.00003 -0.00023 0.00045 0.00022 2.13990 A41 2.16319 0.00002 0.00020 -0.00046 -0.00026 2.16293 A42 1.93129 0.00002 0.00010 -0.00013 -0.00003 1.93125 A43 2.10418 -0.00002 -0.00008 0.00005 -0.00002 2.10416 A44 2.24748 0.00000 -0.00002 0.00006 0.00004 2.24752 A45 1.98894 -0.00001 -0.00009 0.00015 0.00006 1.98900 A46 2.08781 0.00003 0.00006 -0.00004 0.00002 2.08783 A47 2.20635 -0.00002 0.00004 -0.00011 -0.00007 2.20627 A48 2.11550 -0.00002 -0.00001 -0.00004 -0.00005 2.11544 A49 2.09623 0.00002 0.00005 -0.00006 0.00000 2.09623 A50 2.07145 0.00000 -0.00004 0.00010 0.00006 2.07151 A51 2.11045 0.00001 0.00003 -0.00004 -0.00002 2.11043 A52 2.09776 0.00001 -0.00003 0.00010 0.00007 2.09783 A53 2.07484 -0.00002 0.00001 -0.00006 -0.00005 2.07479 A54 2.09211 -0.00003 0.00001 -0.00009 -0.00008 2.09203 A55 2.09872 0.00000 0.00002 -0.00007 -0.00005 2.09867 A56 2.09232 0.00003 -0.00003 0.00015 0.00013 2.09245 A57 2.09569 -0.00007 -0.00001 -0.00011 -0.00012 2.09558 A58 2.09753 0.00003 0.00004 -0.00007 -0.00003 2.09750 A59 2.08996 0.00004 -0.00003 0.00017 0.00014 2.09011 A60 2.09246 -0.00003 0.00001 -0.00011 -0.00009 2.09237 A61 2.09221 0.00003 -0.00002 0.00013 0.00011 2.09232 A62 2.09850 0.00000 0.00000 -0.00002 -0.00002 2.09848 A63 2.10989 0.00000 0.00002 -0.00003 -0.00001 2.10988 A64 2.08326 0.00001 -0.00001 0.00005 0.00004 2.08330 A65 2.09000 -0.00001 -0.00001 -0.00002 -0.00003 2.08997 A66 2.10436 0.00007 0.00003 0.00011 0.00013 2.10449 A67 2.13979 -0.00006 -0.00005 -0.00003 -0.00008 2.13970 A68 2.03898 -0.00001 0.00002 -0.00007 -0.00005 2.03893 A69 2.09416 0.00000 -0.00003 0.00005 0.00002 2.09418 A70 2.09007 0.00001 0.00006 -0.00007 -0.00001 2.09006 A71 2.09896 -0.00001 -0.00003 0.00002 -0.00001 2.09895 A72 2.06855 -0.00001 -0.00005 0.00005 0.00000 2.06855 A73 2.07485 0.00001 -0.00001 0.00005 0.00004 2.07489 A74 2.13979 0.00000 0.00007 -0.00010 -0.00004 2.13975 A75 2.06084 0.00000 -0.00006 0.00010 0.00004 2.06088 A76 2.10119 0.00001 0.00008 -0.00010 -0.00003 2.10116 A77 2.12116 -0.00001 -0.00002 0.00001 -0.00001 2.12114 A78 2.08070 -0.00001 0.00003 -0.00009 -0.00006 2.08065 A79 2.12081 0.00000 -0.00003 0.00003 0.00000 2.12081 A80 2.08167 0.00001 0.00000 0.00005 0.00006 2.08173 A81 2.08102 -0.00005 -0.00002 -0.00007 -0.00010 2.08092 A82 2.05026 0.00003 0.00006 -0.00004 0.00002 2.05027 A83 2.15191 0.00002 -0.00003 0.00011 0.00008 2.15199 A84 3.13808 0.00025 0.00183 0.00240 0.00423 3.14231 A85 3.14333 -0.00006 -0.00093 0.00148 0.00055 3.14388 D1 -0.00008 0.00005 0.00046 0.00086 0.00132 0.00124 D2 3.11462 0.00002 -0.00017 0.00092 0.00075 3.11536 D3 0.00718 -0.00005 -0.00045 -0.00090 -0.00135 0.00583 D4 -3.11306 -0.00002 -0.00028 -0.00023 -0.00050 -3.11356 D5 1.26262 0.00002 -0.00017 0.00115 0.00098 1.26361 D6 -0.83906 0.00000 -0.00008 0.00108 0.00100 -0.83805 D7 -2.93804 -0.00001 -0.00022 0.00123 0.00101 -2.93703 D8 0.00060 0.00000 0.00007 -0.00015 -0.00008 0.00052 D9 3.12299 0.00000 -0.00046 0.00115 0.00069 3.12367 D10 -0.00140 0.00000 -0.00013 0.00024 0.00011 -0.00129 D11 -3.13320 0.00001 0.00019 -0.00010 0.00009 -3.13311 D12 -3.12162 -0.00001 0.00047 -0.00121 -0.00074 -3.12236 D13 0.02977 0.00001 0.00078 -0.00155 -0.00077 0.02900 D14 -1.54824 0.00000 -0.00065 0.00201 0.00135 -1.54689 D15 2.59054 0.00001 -0.00067 0.00200 0.00132 2.59186 D16 0.55327 0.00001 -0.00070 0.00209 0.00139 0.55466 D17 1.56983 0.00001 -0.00130 0.00360 0.00229 1.57213 D18 -0.57457 0.00001 -0.00133 0.00359 0.00226 -0.57231 D19 -2.61183 0.00001 -0.00135 0.00369 0.00233 -2.60950 D20 0.00037 0.00000 0.00001 0.00002 0.00003 0.00040 D21 3.13428 0.00000 -0.00004 0.00012 0.00009 3.13437 D22 -0.00118 0.00000 -0.00008 0.00012 0.00004 -0.00114 D23 -3.13495 0.00000 -0.00004 0.00001 -0.00002 -3.13497 D24 0.00150 0.00000 0.00012 -0.00021 -0.00009 0.00141 D25 3.13288 -0.00001 -0.00021 0.00014 -0.00006 3.13281 D26 -0.00707 -0.00003 -0.00033 -0.00058 -0.00091 -0.00798 D27 -3.12135 -0.00001 0.00031 -0.00065 -0.00034 -3.12169 D28 0.01294 -0.00001 -0.00002 -0.00014 -0.00016 0.01277 D29 -3.14157 0.00001 0.00017 0.00010 0.00027 -3.14130 D30 0.93207 0.00001 -0.00065 0.00103 0.00038 0.93245 D31 3.04356 0.00002 -0.00048 0.00078 0.00030 3.04386 D32 -1.12030 -0.00002 -0.00066 0.00073 0.00008 -1.12022 D33 3.05928 0.00001 -0.00074 0.00125 0.00051 3.05979 D34 -1.11242 0.00002 -0.00056 0.00100 0.00044 -1.11198 D35 1.00691 -0.00002 -0.00074 0.00095 0.00021 1.00711 D36 -1.13788 -0.00001 -0.00052 0.00068 0.00016 -1.13772 D37 0.97361 0.00001 -0.00034 0.00043 0.00009 0.97370 D38 3.09293 -0.00003 -0.00052 0.00039 -0.00014 3.09279 D39 -1.05883 -0.00003 -0.00051 0.00063 0.00012 -1.05871 D40 1.07672 0.00000 -0.00041 0.00059 0.00018 1.07690 D41 3.14057 -0.00002 -0.00051 0.00063 0.00012 3.14069 D42 3.11666 -0.00003 -0.00046 0.00060 0.00014 3.11680 D43 -1.03098 0.00000 -0.00036 0.00056 0.00020 -1.03078 D44 1.03288 -0.00002 -0.00046 0.00060 0.00014 1.03302 D45 1.00386 0.00002 -0.00028 0.00066 0.00038 1.00424 D46 3.13941 0.00004 -0.00018 0.00062 0.00044 3.13984 D47 -1.07992 0.00003 -0.00029 0.00066 0.00037 -1.07955 D48 -0.00997 0.00001 0.00017 -0.00026 -0.00009 -0.01006 D49 -3.13873 0.00001 0.00042 -0.00077 -0.00035 -3.13908 D50 2.07178 0.00001 0.00008 -0.00005 0.00003 2.07181 D51 -1.05698 0.00001 0.00033 -0.00056 -0.00023 -1.05721 D52 -2.10528 -0.00002 -0.00017 0.00006 -0.00012 -2.10540 D53 1.04914 -0.00001 0.00007 -0.00045 -0.00038 1.04876 D54 1.00960 0.00000 -0.00036 0.00083 0.00047 1.01006 D55 3.10396 0.00001 -0.00035 0.00085 0.00050 3.10445 D56 -1.08984 0.00000 -0.00039 0.00077 0.00038 -1.08946 D57 -1.13991 -0.00001 -0.00064 0.00129 0.00064 -1.13926 D58 0.95445 0.00000 -0.00064 0.00131 0.00068 0.95513 D59 3.04384 -0.00002 -0.00068 0.00124 0.00056 3.04440 D60 3.08332 0.00001 -0.00049 0.00114 0.00065 3.08397 D61 -1.10551 0.00001 -0.00048 0.00117 0.00068 -1.10482 D62 0.98388 0.00000 -0.00052 0.00109 0.00057 0.98445 D63 2.35911 0.00001 0.00120 -0.00172 -0.00052 2.35858 D64 -0.81223 -0.00001 0.00050 -0.00165 -0.00115 -0.81338 D65 -1.76577 0.00002 0.00147 -0.00211 -0.00064 -1.76641 D66 1.34608 -0.00001 0.00077 -0.00204 -0.00127 1.34481 D67 0.29995 0.00001 0.00138 -0.00203 -0.00065 0.29930 D68 -2.87139 -0.00002 0.00068 -0.00196 -0.00127 -2.87266 D69 -0.01272 0.00004 0.00037 0.00078 0.00115 -0.01157 D70 -3.14036 0.00003 0.00016 0.00052 0.00068 -3.13967 D71 3.10528 0.00001 0.00018 0.00004 0.00022 3.10550 D72 -0.02236 -0.00001 -0.00003 -0.00022 -0.00025 -0.02261 D73 2.87987 0.00000 -0.00036 0.00044 0.00008 2.87995 D74 -0.26391 0.00000 -0.00032 0.00045 0.00013 -0.26378 D75 -0.27639 0.00001 -0.00015 0.00072 0.00057 -0.27581 D76 2.86301 0.00001 -0.00010 0.00072 0.00062 2.86364 D77 3.12962 0.00000 0.00005 0.00001 0.00006 3.12968 D78 -0.03007 0.00001 0.00004 0.00010 0.00014 -0.02992 D79 -0.00981 0.00000 0.00001 0.00001 0.00001 -0.00980 D80 3.11369 0.00000 -0.00001 0.00010 0.00009 3.11378 D81 -3.13266 0.00000 -0.00005 -0.00003 -0.00008 -3.13273 D82 0.00063 -0.00001 -0.00004 -0.00012 -0.00016 0.00047 D83 0.00680 0.00000 -0.00001 -0.00002 -0.00003 0.00677 D84 3.14008 0.00000 0.00000 -0.00012 -0.00012 3.13997 D85 0.00608 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13858 0.00000 -0.00002 0.00004 0.00003 3.13860 D87 -3.11765 0.00000 0.00001 -0.00006 -0.00006 -3.11771 D88 0.01484 0.00000 0.00000 -0.00005 -0.00005 0.01479 D89 3.13934 0.00000 -0.00004 0.00001 -0.00004 3.13931 D90 0.00079 0.00000 0.00000 -0.00005 -0.00005 0.00074 D91 0.00681 0.00000 -0.00003 -0.00001 -0.00004 0.00677 D92 -3.13174 0.00000 0.00002 -0.00006 -0.00005 -3.13179 D93 3.14088 0.00000 0.00004 -0.00002 0.00002 3.14090 D94 0.00263 0.00000 0.00002 0.00005 0.00007 0.00270 D95 -0.00375 0.00000 0.00000 0.00003 0.00003 -0.00372 D96 3.14118 0.00000 -0.00002 0.00010 0.00008 3.14126 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13336 0.00000 -0.00001 0.00010 0.00009 -3.13327 D99 3.13813 0.00000 0.00002 -0.00007 -0.00004 3.13809 D100 0.00488 0.00000 0.00001 0.00003 0.00004 0.00492 D101 -3.12965 0.00000 0.00014 -0.00027 -0.00013 -3.12978 D102 0.01133 0.00001 0.00018 -0.00020 -0.00001 0.01132 D103 -0.00017 0.00000 -0.00009 0.00021 0.00012 -0.00005 D104 3.14081 0.00001 -0.00005 0.00028 0.00023 3.14105 D105 -0.00973 0.00000 -0.00025 0.00061 0.00035 -0.00938 D106 3.12997 0.00000 -0.00008 0.00020 0.00012 3.13009 D107 -3.13894 0.00000 -0.00002 0.00012 0.00010 -3.13884 D108 0.00076 0.00000 0.00015 -0.00029 -0.00014 0.00063 D109 3.14122 0.00000 0.00001 -0.00003 -0.00003 3.14119 D110 -0.00046 0.00000 -0.00004 -0.00001 -0.00005 -0.00051 D111 0.00024 -0.00001 -0.00003 -0.00011 -0.00014 0.00010 D112 -3.14144 -0.00001 -0.00008 -0.00009 -0.00017 3.14158 D113 -3.14117 0.00000 0.00006 -0.00009 -0.00003 -3.14120 D114 0.00022 0.00000 0.00000 -0.00001 -0.00002 0.00021 D115 0.00051 0.00000 0.00011 -0.00012 -0.00001 0.00050 D116 -3.14128 0.00000 0.00004 -0.00003 0.00001 -3.14127 D117 0.00007 0.00000 -0.00005 0.00004 -0.00001 0.00006 D118 -3.14080 0.00000 -0.00004 0.00000 -0.00004 -3.14084 D119 -3.14132 0.00000 0.00002 -0.00004 -0.00002 -3.14135 D120 0.00100 0.00000 0.00002 -0.00008 -0.00006 0.00094 D121 3.13902 0.00000 0.00008 -0.00023 -0.00015 3.13887 D122 -0.00072 0.00000 -0.00009 0.00017 0.00008 -0.00063 D123 -0.00329 0.00000 0.00008 -0.00019 -0.00012 -0.00340 D124 3.14016 0.00000 -0.00009 0.00021 0.00012 3.14028 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.006889 0.000006 NO RMS Displacement 0.001259 0.000004 NO Predicted change in Energy=-8.306486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978471 7.975780 6.704332 2 9 0 -1.999151 10.820674 2.784810 3 9 0 2.382118 9.350055 -0.088719 4 8 0 1.103625 8.428954 4.462930 5 7 0 1.121130 11.239927 5.082257 6 7 0 2.152914 10.964929 5.927347 7 7 0 2.677514 12.709985 4.572722 8 7 0 -0.490000 7.369387 6.502898 9 7 0 3.759006 4.169870 12.009065 10 6 0 3.054592 11.871440 5.579790 11 6 0 1.457090 12.279491 4.287143 12 6 0 -0.098317 10.448648 5.107365 13 6 0 -0.043950 9.199669 4.169265 14 6 0 -1.346739 8.336414 4.376573 15 6 0 -1.367891 7.103518 3.448942 16 6 0 -1.470929 7.887263 5.813771 17 6 0 -2.190643 7.268049 8.068529 18 6 0 -0.869757 7.017682 7.788954 19 6 0 2.976244 4.655789 11.297464 20 6 0 0.119338 6.418190 8.702361 21 6 0 -0.122493 6.335039 10.085615 22 6 0 0.806989 5.756635 10.938492 23 6 0 2.012769 5.251036 10.420900 24 6 0 2.269565 5.335556 9.042063 25 6 0 1.330499 5.913334 8.197371 26 6 0 0.075768 9.648862 2.709485 27 6 0 1.189967 9.288923 1.942920 28 6 0 1.292662 9.714758 0.624589 29 6 0 0.322115 10.498024 0.013532 30 6 0 -0.794070 10.864787 0.764661 31 6 0 -0.894035 10.438611 2.081821 32 1 0 4.014379 11.933915 6.074397 33 1 0 0.792653 12.685102 3.537772 34 1 0 0.935753 7.991165 5.321334 35 1 0 -2.206544 8.967922 4.140716 36 1 0 -2.740983 7.061797 8.974362 37 1 0 -1.037108 6.739974 10.504781 38 1 0 0.610542 5.700782 12.003400 39 1 0 3.198895 4.946589 8.640738 40 1 0 1.527416 5.970352 7.133612 41 1 0 1.968834 8.679512 2.381155 42 1 0 0.438684 10.809949 -1.017813 43 1 0 -1.585279 11.474298 0.343240 44 1 0 -0.934831 11.092067 4.832580 45 1 0 -0.233321 10.123945 6.139268 46 1 0 -0.486462 6.482430 3.622449 47 1 0 -2.261125 6.502654 3.638409 48 1 0 -1.378324 7.409278 2.400311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941168 0.000000 3 F 8.761854 5.442004 0.000000 4 O 4.678970 4.261881 4.816687 0.000000 5 N 5.485664 3.897460 5.648070 2.878445 0.000000 6 N 5.989143 5.209223 6.233250 3.110739 1.361757 7 N 7.677670 5.351385 5.753731 4.562500 2.200688 8 N 2.569197 5.292740 7.457984 2.797104 4.426629 9 N 9.381831 12.746625 13.232026 9.062837 10.243280 10 C 7.269017 5.869953 6.240320 4.111491 2.093949 11 C 6.636184 4.041134 5.346535 3.870721 1.351211 12 C 4.118333 3.024208 5.861634 2.437032 1.453893 13 C 4.066433 2.892609 4.902943 1.413212 2.520639 14 C 2.865496 3.021737 5.905140 2.453631 3.875404 15 C 3.735288 3.828421 5.623570 2.982171 5.096354 16 C 1.753174 4.249532 7.198966 2.957453 4.300493 17 C 1.727017 6.369890 9.580480 5.019985 5.971723 18 C 2.557544 6.385901 8.835858 4.116839 5.396035 19 C 8.220573 11.628656 12.330218 8.028345 9.242355 20 C 4.001828 7.673805 9.539345 4.794244 6.112111 21 C 4.720351 8.771803 10.903232 6.123923 7.116047 22 C 6.097739 10.000072 11.704404 7.011575 8.028740 23 C 6.793349 10.267728 11.286738 6.813451 8.072357 24 C 6.322788 9.352095 9.974971 5.647742 7.201429 25 C 5.005004 8.028971 9.031956 4.508421 6.174169 26 C 5.299658 2.384136 3.638473 2.370493 3.042091 27 C 6.463069 3.636690 2.356378 2.664104 3.696836 28 C 7.630851 4.089699 1.352306 4.052393 4.714485 29 C 7.875429 3.629374 2.360488 4.968797 5.184671 30 C 6.956843 2.352693 3.620890 4.817854 4.738180 31 C 5.637200 1.364348 4.077913 3.701223 3.702109 32 H 8.060000 6.944295 6.879288 4.832605 3.136376 33 H 6.813677 3.440526 5.176908 4.366626 2.140528 34 H 4.151393 4.801430 5.762571 0.978109 3.262818 35 H 2.855231 2.305251 6.252197 3.369202 4.137864 36 H 2.458617 7.279424 10.659349 6.083021 6.893559 37 H 4.442917 8.784964 11.433541 6.628677 7.369622 38 H 6.792404 10.863066 12.754411 8.033974 8.879473 39 H 7.147413 9.788588 9.811272 5.828473 7.522367 40 H 4.950660 7.407724 8.019661 3.654704 5.669351 41 H 6.607641 4.526855 2.592433 2.268293 3.817104 42 H 8.907355 4.516978 2.602199 6.012472 6.153167 43 H 7.392165 2.561206 4.520978 5.785860 5.462404 44 H 4.170271 2.323746 6.185139 3.374036 2.076337 45 H 3.531254 3.854345 6.799062 2.733227 2.048714 46 H 4.235351 4.670142 5.497709 2.650234 5.229644 47 H 3.476287 4.409371 6.599915 3.963838 5.997174 48 H 4.626661 3.488680 4.909461 3.384406 5.302261 6 7 8 9 10 6 N 0.000000 7 N 2.270558 0.000000 8 N 4.499353 6.502362 0.000000 9 N 9.259571 11.375517 7.655642 0.000000 10 C 1.324983 1.363647 5.803856 10.057135 0.000000 11 C 2.214163 1.325260 5.727989 11.432098 2.095103 12 C 2.450910 3.620045 3.403348 10.096310 3.491184 13 C 3.321628 4.459985 2.999122 10.061005 4.327691 14 C 4.643443 5.946529 2.488052 10.083832 5.771989 15 C 5.783516 7.004331 3.188734 10.400340 6.843387 16 C 4.755751 6.481391 1.305876 8.919244 6.033966 17 C 6.092460 8.095325 2.313797 7.779773 7.409286 18 C 5.308755 7.438386 1.386308 6.880758 6.621169 19 C 8.325940 10.496736 6.508942 1.164135 9.206712 20 C 5.701664 7.948891 2.472592 5.407071 6.935712 21 C 6.626051 8.880989 3.747105 4.842898 7.813326 22 C 7.351830 9.610981 4.894655 3.518289 8.435534 23 C 7.270504 9.501526 5.109012 2.596254 8.267496 24 C 6.434664 8.632708 4.266032 3.518574 7.437835 25 C 5.598927 7.819654 2.881935 4.844206 6.732254 26 C 4.049841 4.428455 4.461623 11.404727 4.695945 27 C 4.428535 4.564244 5.224970 11.581535 4.834568 28 C 5.515633 5.145576 6.575193 12.900967 5.684162 29 C 6.208304 5.588102 7.249811 13.991089 6.351058 30 C 5.945424 5.473388 6.725893 13.856011 6.245880 31 C 4.934469 4.911180 5.397157 12.629256 5.466301 32 H 2.103713 2.155115 6.427127 9.775781 1.081541 33 H 3.243359 2.150451 6.220450 12.372196 3.154085 34 H 3.269863 5.085412 1.953323 8.203585 4.428636 35 H 5.117124 6.167956 3.328924 10.978160 6.179070 36 H 6.961965 8.979786 3.357033 7.734503 8.261021 37 H 6.998527 9.199390 4.087855 5.645443 8.205455 38 H 8.185876 10.421913 5.852432 3.500936 9.236512 39 H 6.684084 8.780143 4.903902 3.501806 7.572568 40 H 5.176110 7.300927 2.534771 5.656128 6.290426 41 H 4.222854 4.642188 4.975044 10.781384 4.647424 42 H 7.155267 6.314790 8.322320 14.993823 7.176218 43 H 6.739125 6.130811 7.482735 14.765079 7.007681 44 H 3.278544 3.966639 4.104410 11.020475 4.132946 45 H 2.538953 4.196979 2.790286 9.265215 3.765253 46 H 5.689610 7.049554 3.013916 9.680251 6.738819 47 H 6.680934 7.987118 3.477557 10.571270 7.800620 48 H 6.127991 7.019023 4.197848 11.367237 7.047746 11 12 13 14 15 11 C 0.000000 12 C 2.538513 0.000000 13 C 3.428167 1.562989 0.000000 14 C 4.839144 2.560106 1.576529 0.000000 15 C 5.955988 3.943612 2.581769 1.543042 0.000000 16 C 5.495049 2.990613 2.542258 1.510860 2.493449 17 C 7.260813 4.823125 4.852186 3.934987 4.695165 18 C 6.735246 4.422393 4.306410 3.689297 4.369349 19 C 10.467725 9.018174 8.976616 8.951755 9.298504 20 C 7.459128 5.405180 5.320926 4.953929 5.502721 21 C 8.453040 6.457967 6.573847 6.172313 6.796102 22 C 9.338669 7.539006 7.642055 7.372421 7.914389 23 C 9.345103 7.726934 7.674942 7.572301 7.966728 24 C 8.455036 6.872585 6.635351 6.621904 6.902158 25 C 7.472206 5.670866 5.377243 5.257130 5.589761 26 C 3.364115 2.533731 1.532014 2.554452 3.018231 27 C 3.809230 3.608095 2.546985 3.642090 3.686019 28 C 4.474282 4.750652 3.823163 4.789953 4.676973 29 C 4.767131 5.111392 4.369193 5.147208 5.116720 30 C 4.413274 4.417727 3.863499 4.443424 4.656369 31 C 3.712153 3.128447 2.571973 3.144847 3.635437 32 H 3.139017 4.478330 5.251254 6.675793 7.693801 33 H 1.080534 2.873879 3.639634 4.918503 5.985810 34 H 4.441969 2.674753 1.935862 2.494301 3.098474 35 H 4.940663 2.751650 2.175162 1.092563 2.158215 36 H 8.174238 5.779974 5.910451 4.970737 5.693627 37 H 8.692888 6.615715 6.868422 6.340302 7.072938 38 H 10.175298 8.402381 8.604896 8.303373 8.891604 39 H 8.703972 7.323181 6.971284 7.094844 7.243109 40 H 6.921891 5.177240 4.656719 4.632524 4.821168 41 H 4.105427 3.851646 2.742116 3.884898 3.841569 42 H 5.598148 6.159278 5.452679 6.197217 6.078917 43 H 5.045663 5.095086 4.710425 5.115759 5.366224 44 H 2.725577 1.090527 2.194271 2.823337 4.243880 45 H 3.306697 1.090176 2.184275 2.746281 4.200962 46 H 6.150214 4.252824 2.806815 2.178540 1.092141 47 H 6.900568 4.733543 3.531510 2.177995 1.093071 48 H 5.942953 4.266652 2.848728 2.183160 1.092348 16 17 18 19 20 16 C 0.000000 17 C 2.446498 0.000000 18 C 2.240296 1.373166 0.000000 19 C 7.764706 6.629226 5.716634 0.000000 20 C 3.609859 2.541656 1.473775 4.242938 0.000000 21 C 4.740921 3.035850 2.509792 3.727013 1.406693 22 C 5.999271 4.416657 3.784350 2.458941 2.431213 23 C 6.349132 5.222132 4.284523 1.432120 2.810819 24 C 5.560969 4.957394 3.775603 2.459331 2.431249 25 C 4.174439 3.774956 2.495499 3.728334 1.405989 26 C 3.889999 6.286831 5.798114 10.348764 6.808356 27 C 4.901888 7.282551 6.601296 10.590760 7.421415 28 C 6.156685 8.575083 7.954772 11.930544 8.803094 29 C 6.608619 9.034913 8.601774 12.980879 9.601141 30 C 5.900618 8.260353 8.009159 12.794798 9.144049 31 C 4.557371 6.897415 6.653924 11.547648 7.811675 32 H 6.821431 8.015558 7.138896 9.018274 7.245741 33 H 5.772628 7.666308 7.277074 11.377643 8.148652 34 H 2.458740 4.224255 3.208844 7.141601 3.817346 35 H 2.123220 4.279899 4.347421 9.832335 5.720093 36 H 3.504821 1.079790 2.215541 6.623621 2.944427 37 H 4.848716 2.746785 2.735113 4.591206 2.165555 38 H 6.886561 5.078009 4.656938 2.680839 3.413621 39 H 6.200529 5.896076 4.644232 2.681852 3.413660 40 H 3.795602 4.047474 2.696815 4.600526 2.155045 41 H 4.923665 7.186077 6.329579 9.833910 6.963610 42 H 7.671978 10.100496 9.677419 13.999247 10.671050 43 H 6.542676 8.816978 8.707012 13.685561 9.916898 44 H 3.394246 5.164450 5.034381 9.925568 6.158864 45 H 2.576891 3.963496 3.574266 8.173678 4.519561 46 H 2.782915 4.825873 4.218195 8.615846 5.116310 47 H 2.696989 4.496305 4.407741 9.460553 5.596191 48 H 3.448007 5.727870 5.426735 10.281210 6.552944 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418021 1.406214 0.000000 24 C 2.794622 2.431641 1.405090 0.000000 25 C 2.419605 2.795060 2.418308 1.388949 0.000000 26 C 8.088759 9.132397 9.086186 7.969875 6.756139 27 C 8.760791 9.671817 9.426435 8.197102 7.108622 28 C 10.145747 11.057993 10.789396 9.538639 8.473446 29 C 10.907565 11.919338 11.777202 10.581021 9.434587 30 C 10.385076 11.496236 11.516748 10.415068 9.180188 31 C 9.027475 10.161447 10.242104 9.192090 7.926326 32 H 8.034364 8.491499 8.219453 7.442430 6.925144 33 H 9.167063 10.137776 10.204483 9.300232 8.237595 34 H 5.153738 6.046666 5.888450 4.761842 3.569985 35 H 6.827676 8.099598 8.429623 7.566560 6.188507 36 H 2.935907 4.260207 5.288619 5.300008 4.301122 37 H 1.084524 2.134422 3.394956 3.878920 3.407791 38 H 2.148842 1.084315 2.161670 3.413980 3.879352 39 H 3.879057 3.414244 2.160685 1.084440 2.149901 40 H 3.401400 3.878376 3.399889 2.143814 1.083333 41 H 8.320391 9.117078 8.740359 7.459235 6.472061 42 H 11.984400 12.985563 12.814968 11.598371 10.473384 43 H 11.111508 12.274933 12.378779 11.323141 10.055519 44 H 7.133273 8.293547 8.604377 7.818269 6.578207 45 H 5.471905 6.571772 6.864585 6.133460 4.940704 46 H 6.475083 7.464869 7.347205 6.187344 4.955313 47 H 6.794726 7.953683 8.113871 7.147640 5.833626 48 H 7.860979 8.967014 8.971475 7.856226 6.571261 26 27 28 29 30 26 C 0.000000 27 C 1.399506 0.000000 28 C 2.414946 1.389201 0.000000 29 C 2.837238 2.436725 1.388833 0.000000 30 C 2.453045 2.794288 2.386763 1.394481 0.000000 31 C 1.399351 2.384144 2.725643 2.400076 1.387994 32 H 5.661869 5.660599 6.483272 7.240765 7.242756 33 H 3.227808 3.772989 4.190417 4.174325 3.677143 34 H 3.210808 3.628014 5.015732 5.902004 5.658026 35 H 2.778677 4.058280 5.016508 5.076315 4.122005 36 H 7.340005 8.357849 9.645061 10.074060 9.254857 37 H 8.394448 9.206653 10.578060 11.226608 10.580316 38 H 10.111883 10.696903 12.085306 12.917184 12.447856 39 H 8.188105 8.231186 9.519864 10.654716 10.630213 40 H 5.933938 6.170094 7.512860 8.523385 8.361119 41 H 2.152008 1.081696 2.148131 3.409444 3.875838 42 H 3.920788 3.412313 2.150861 1.083770 2.167926 43 H 3.419124 3.877736 3.384920 2.167941 1.084026 44 H 2.758928 4.014503 4.956399 5.015578 4.076694 45 H 3.476299 4.509141 5.736527 6.162230 5.454327 46 H 3.343037 3.675274 4.753987 5.459219 5.240861 47 H 4.027728 4.748475 5.659516 5.981290 5.425761 48 H 2.688067 3.215337 3.950011 4.257764 3.867460 31 32 33 34 35 31 C 0.000000 32 H 6.501471 0.000000 33 H 3.164085 4.168724 0.000000 34 H 4.453376 5.058688 5.023407 0.000000 35 H 2.850378 7.157941 4.814162 3.495989 0.000000 36 H 7.894378 8.819424 8.582811 5.265617 5.223319 37 H 9.200361 8.492517 9.339796 5.685576 6.843438 38 H 11.097230 9.251547 10.976372 7.071182 8.968387 39 H 9.483342 7.488247 9.576787 5.040803 8.101856 40 H 7.165846 6.547595 7.652307 2.778147 5.646707 41 H 3.373433 5.330613 4.331965 3.191509 4.540156 42 H 3.394372 8.021741 4.939114 6.955386 6.082821 43 H 2.138488 8.025807 4.162409 6.577936 4.592246 44 H 2.827604 5.171605 2.683001 3.654252 2.570587 45 H 4.122916 4.617701 3.792088 2.566028 3.037138 46 H 4.265093 7.482534 6.333755 2.680520 3.066749 47 H 4.447883 8.649542 6.896257 3.907420 2.516513 48 H 3.084288 7.940560 5.817326 3.771726 2.478776 36 37 38 39 40 36 H 0.000000 37 H 2.312778 0.000000 38 H 4.718067 2.457749 0.000000 39 H 6.314076 4.963326 4.309974 0.000000 40 H 4.774813 4.305100 4.962677 2.472521 0.000000 41 H 8.262551 8.876418 10.163926 7.391221 5.488191 42 H 11.135639 12.309054 13.988749 11.631223 9.542156 43 H 9.762279 11.223691 13.195244 11.590849 9.278547 44 H 6.054718 7.150177 9.103559 8.328064 6.131017 45 H 4.868559 5.581669 7.393545 6.696452 4.619658 46 H 5.836223 6.909126 8.488505 6.412791 4.079974 47 H 5.386585 6.978653 8.880459 7.566799 5.181972 48 H 6.722776 8.139215 9.954590 8.121495 5.737418 41 42 43 44 45 41 H 0.000000 42 H 4.293378 0.000000 43 H 4.959400 2.527894 0.000000 44 H 4.501242 6.016081 4.552292 0.000000 45 H 4.589040 7.221218 6.102884 1.771104 0.000000 46 H 3.520861 6.412125 6.072838 4.786878 4.433857 47 H 4.920564 6.893631 6.002679 4.924206 4.845620 48 H 3.580129 5.152635 4.560566 4.435713 4.760278 46 47 48 46 H 0.000000 47 H 1.774850 0.000000 48 H 1.774284 1.770365 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): 0.2270375 0.0712813 0.0648181 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 3103.2847407844 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000085 0.000427 -0.000705 Rot= 1.000000 -0.000019 -0.000004 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3674 1040. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 1738. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140114 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000004995 0.000026760 0.000019298 2 9 0.000025625 -0.000010625 -0.000005747 3 9 0.000056564 -0.000019444 -0.000030613 4 8 0.000052405 -0.000025680 0.000034691 5 7 0.000029200 0.000077380 -0.000038961 6 7 0.000004554 -0.000003395 0.000014862 7 7 0.000045808 0.000052536 -0.000012047 8 7 -0.000020284 0.000003418 0.000032344 9 7 0.000024115 0.000035197 0.000074530 10 6 -0.000009675 -0.000042542 0.000018271 11 6 -0.000038196 -0.000045552 -0.000003962 12 6 -0.000039767 -0.000041858 0.000017654 13 6 -0.000022038 0.000021102 -0.000052416 14 6 -0.000060489 -0.000016235 -0.000023243 15 6 0.000010724 -0.000004233 -0.000006086 16 6 0.000012219 -0.000017339 -0.000008306 17 6 -0.000003486 -0.000015036 -0.000045933 18 6 0.000022587 0.000002309 0.000022580 19 6 -0.000016280 -0.000088135 -0.000134784 20 6 -0.000000505 0.000001433 -0.000010517 21 6 -0.000027309 0.000010729 -0.000016163 22 6 0.000030399 -0.000011540 0.000027966 23 6 -0.000034171 0.000050816 0.000058909 24 6 0.000054992 -0.000024424 0.000003982 25 6 -0.000025800 0.000013255 0.000005830 26 6 -0.000042942 0.000008357 0.000011244 27 6 0.000010794 0.000012240 -0.000010452 28 6 -0.000055043 0.000022991 0.000053313 29 6 -0.000000697 -0.000009844 -0.000011662 30 6 -0.000003170 0.000007071 -0.000010291 31 6 -0.000005268 0.000014890 0.000043235 32 1 -0.000000254 -0.000001504 -0.000004128 33 1 -0.000010116 -0.000005869 0.000014230 34 1 0.000032312 -0.000000368 -0.000012235 35 1 0.000008939 0.000002993 0.000015390 36 1 -0.000002114 0.000005674 -0.000010621 37 1 0.000008804 -0.000010079 -0.000004689 38 1 0.000001856 0.000001442 -0.000014906 39 1 -0.000014580 0.000006017 0.000003994 40 1 -0.000002826 -0.000005386 0.000004378 41 1 0.000001554 -0.000009889 -0.000008974 42 1 -0.000004926 0.000002396 0.000001858 43 1 0.000009257 -0.000001844 0.000000115 44 1 0.000021327 0.000004305 -0.000011570 45 1 0.000001018 0.000014641 -0.000005253 46 1 -0.000011554 -0.000001347 -0.000007831 47 1 -0.000000176 0.000009689 0.000000327 48 1 -0.000008394 0.000004526 0.000022389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134784 RMS 0.000027925 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 0.000112910 RMS 0.000017895 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.24D-07 DEPred=-8.31D-07 R= 6.31D-01 Trust test= 6.31D-01 RLast= 8.01D-03 DXMaxT set to 1.27D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00203 0.00234 0.00339 0.00730 0.00895 Eigenvalues --- 0.00903 0.01093 0.01204 0.01494 0.01553 Eigenvalues --- 0.01722 0.01741 0.01886 0.02017 0.02020 Eigenvalues --- 0.02065 0.02087 0.02093 0.02119 0.02128 Eigenvalues --- 0.02129 0.02131 0.02160 0.02161 0.02168 Eigenvalues --- 0.02177 0.02188 0.02196 0.02212 0.02225 Eigenvalues --- 0.02233 0.02304 0.02417 0.02442 0.02495 Eigenvalues --- 0.02888 0.04343 0.04420 0.04876 0.05066 Eigenvalues --- 0.05429 0.05514 0.05581 0.05928 0.06131 Eigenvalues --- 0.07016 0.07907 0.08020 0.09682 0.12728 Eigenvalues --- 0.15584 0.15934 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16020 0.16063 0.16472 0.17655 Eigenvalues --- 0.18274 0.19075 0.20375 0.22023 0.22079 Eigenvalues --- 0.22378 0.22898 0.22945 0.23310 0.23644 Eigenvalues --- 0.23852 0.24232 0.24624 0.24694 0.24995 Eigenvalues --- 0.24998 0.25009 0.25040 0.25188 0.25688 Eigenvalues --- 0.26648 0.27911 0.28206 0.28622 0.29050 Eigenvalues --- 0.29986 0.31823 0.32178 0.34279 0.34409 Eigenvalues --- 0.34476 0.34596 0.34791 0.34924 0.35232 Eigenvalues --- 0.35301 0.35379 0.35387 0.35421 0.35465 Eigenvalues --- 0.35529 0.35688 0.35809 0.35922 0.35950 Eigenvalues --- 0.37107 0.38157 0.40524 0.41147 0.41864 Eigenvalues --- 0.42425 0.42488 0.44369 0.44774 0.45060 Eigenvalues --- 0.45993 0.46074 0.46201 0.46380 0.46696 Eigenvalues --- 0.47159 0.47482 0.48147 0.49121 0.50666 Eigenvalues --- 0.51192 0.51959 0.52783 0.54299 0.58440 Eigenvalues --- 0.61984 0.63455 1.25439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.03215064D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64490 0.22863 0.05336 0.04847 0.02464 Iteration 1 RMS(Cart)= 0.00116757 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31302 0.00000 0.00004 -0.00008 -0.00004 3.31297 R2 3.26359 -0.00002 -0.00002 -0.00004 -0.00006 3.26353 R3 2.57824 -0.00003 -0.00003 0.00000 -0.00003 2.57821 R4 2.55549 0.00007 0.00009 -0.00003 0.00006 2.55555 R5 2.67058 0.00009 0.00007 0.00007 0.00015 2.67073 R6 1.84836 -0.00002 0.00006 -0.00014 -0.00009 1.84827 R7 2.57335 0.00000 0.00001 -0.00003 -0.00002 2.57333 R8 2.55342 -0.00004 -0.00007 0.00005 -0.00002 2.55340 R9 2.74746 0.00003 0.00003 0.00007 0.00009 2.74755 R10 2.50386 -0.00001 0.00000 -0.00001 -0.00001 2.50384 R11 2.57692 0.00003 -0.00001 0.00008 0.00007 2.57699 R12 2.50438 0.00005 0.00006 -0.00001 0.00004 2.50442 R13 2.46775 0.00002 -0.00004 0.00010 0.00006 2.46781 R14 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R15 2.19990 0.00005 -0.00001 0.00005 0.00004 2.19994 R16 2.04382 0.00000 0.00002 -0.00004 -0.00003 2.04379 R17 2.04191 0.00000 0.00002 -0.00006 -0.00004 2.04187 R18 2.95362 0.00000 0.00000 0.00001 0.00001 2.95363 R19 2.06080 -0.00001 0.00003 -0.00008 -0.00006 2.06074 R20 2.06013 -0.00001 0.00002 -0.00007 -0.00005 2.06008 R21 2.97921 0.00005 -0.00011 0.00030 0.00019 2.97939 R22 2.89509 -0.00003 -0.00005 0.00005 0.00000 2.89509 R23 2.91593 -0.00001 0.00002 -0.00007 -0.00004 2.91588 R24 2.85511 0.00001 0.00002 -0.00003 -0.00001 2.85510 R25 2.06465 -0.00001 0.00004 -0.00010 -0.00006 2.06458 R26 2.06385 -0.00001 0.00003 -0.00008 -0.00005 2.06380 R27 2.06560 -0.00001 0.00004 -0.00010 -0.00006 2.06554 R28 2.06424 -0.00002 0.00001 -0.00008 -0.00007 2.06417 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04051 -0.00001 0.00002 -0.00006 -0.00004 2.04047 R31 2.78503 0.00001 -0.00002 0.00005 0.00003 2.78506 R32 2.70631 -0.00001 0.00004 -0.00010 -0.00006 2.70625 R33 2.65827 0.00000 -0.00002 0.00005 0.00003 2.65830 R34 2.65693 -0.00001 -0.00005 0.00010 0.00004 2.65698 R35 2.62249 0.00003 0.00004 -0.00003 0.00001 2.62250 R36 2.04945 -0.00001 0.00002 -0.00008 -0.00006 2.04940 R37 2.65736 -0.00001 -0.00004 0.00006 0.00002 2.65738 R38 2.04906 -0.00001 0.00001 -0.00005 -0.00005 2.04901 R39 2.65524 0.00000 -0.00002 0.00004 0.00002 2.65526 R40 2.62473 0.00002 0.00004 -0.00004 0.00000 2.62473 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00004 2.04925 R42 2.04720 -0.00001 0.00002 -0.00006 -0.00004 2.04717 R43 2.64468 0.00001 0.00001 0.00000 0.00001 2.64469 R44 2.64439 -0.00003 0.00001 -0.00006 -0.00005 2.64434 R45 2.62521 -0.00002 -0.00003 0.00002 -0.00001 2.62520 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62451 0.00000 -0.00003 0.00006 0.00002 2.62454 R48 2.63519 0.00000 0.00003 -0.00006 -0.00003 2.63516 R49 2.04803 0.00000 0.00001 -0.00002 -0.00002 2.04801 R50 2.62293 0.00002 0.00001 0.00000 0.00002 2.62295 R51 2.04851 -0.00001 0.00002 -0.00006 -0.00004 2.04847 A1 1.55909 -0.00001 -0.00003 0.00002 -0.00002 1.55908 A2 1.86199 0.00006 0.00003 0.00021 0.00024 1.86224 A3 1.90939 0.00002 0.00003 0.00002 0.00004 1.90943 A4 2.11167 -0.00001 -0.00006 0.00007 0.00001 2.11167 A5 2.26195 -0.00001 0.00003 -0.00007 -0.00004 2.26191 A6 1.78715 -0.00001 -0.00004 0.00001 -0.00003 1.78712 A7 1.78650 -0.00003 -0.00004 -0.00001 -0.00005 1.78645 A8 1.96534 0.00001 0.00003 -0.00006 -0.00003 1.96532 A9 2.01114 0.00001 0.00004 -0.00001 0.00004 2.01118 A10 2.12172 0.00000 0.00000 -0.00002 -0.00003 2.12169 A11 2.15030 -0.00001 -0.00004 0.00003 -0.00001 2.15029 A12 1.93059 0.00000 0.00001 -0.00001 0.00000 1.93059 A13 2.14600 -0.00002 0.00004 -0.00013 -0.00010 2.14591 A14 2.20655 0.00001 -0.00005 0.00014 0.00010 2.20664 A15 1.97726 0.00001 -0.00001 0.00006 0.00005 1.97732 A16 1.89433 -0.00002 -0.00007 -0.00004 -0.00011 1.89422 A17 1.85700 0.00000 -0.00012 0.00026 0.00014 1.85714 A18 1.92508 0.00000 0.00007 -0.00017 -0.00009 1.92499 A19 1.91178 0.00001 0.00002 0.00004 0.00006 1.91184 A20 1.89573 0.00000 0.00010 -0.00015 -0.00004 1.89569 A21 1.91699 0.00000 -0.00007 0.00012 0.00004 1.91704 A22 1.92313 0.00003 0.00012 0.00007 0.00019 1.92331 A23 1.86968 -0.00001 -0.00008 0.00027 0.00019 1.86987 A24 1.90698 -0.00001 -0.00006 -0.00001 -0.00007 1.90692 A25 1.91805 -0.00002 0.00006 -0.00030 -0.00024 1.91781 A26 1.92882 0.00000 0.00003 -0.00014 -0.00011 1.92871 A27 1.94957 0.00000 0.00010 -0.00007 0.00004 1.94961 A28 1.93456 0.00003 0.00012 -0.00008 0.00004 1.93460 A29 1.88119 -0.00001 -0.00014 0.00014 0.00000 1.88119 A30 1.91050 -0.00001 -0.00011 0.00025 0.00013 1.91063 A31 1.89786 0.00001 0.00003 -0.00009 -0.00006 1.89780 A32 1.88861 -0.00001 -0.00001 -0.00015 -0.00016 1.88845 A33 1.92603 0.00002 -0.00001 0.00015 0.00014 1.92617 A34 1.92433 -0.00001 0.00002 -0.00011 -0.00009 1.92424 A35 1.93220 -0.00002 0.00000 -0.00007 -0.00008 1.93213 A36 1.89586 0.00000 -0.00001 0.00004 0.00002 1.89588 A37 1.89589 0.00000 0.00000 0.00004 0.00004 1.89594 A38 1.88858 0.00000 0.00000 -0.00004 -0.00004 1.88854 A39 1.98000 0.00000 0.00000 0.00002 0.00002 1.98003 A40 2.13990 -0.00006 -0.00015 0.00010 -0.00005 2.13985 A41 2.16293 0.00006 0.00014 -0.00013 0.00002 2.16295 A42 1.93125 0.00003 0.00005 0.00000 0.00005 1.93130 A43 2.10416 -0.00002 -0.00003 -0.00004 -0.00007 2.10409 A44 2.24752 0.00000 -0.00001 0.00004 0.00002 2.24754 A45 1.98900 -0.00002 -0.00006 0.00003 -0.00003 1.98898 A46 2.08783 0.00002 0.00002 0.00003 0.00005 2.08789 A47 2.20627 0.00000 0.00003 -0.00006 -0.00002 2.20625 A48 2.11544 0.00000 0.00001 -0.00003 -0.00002 2.11542 A49 2.09623 0.00001 0.00002 0.00000 0.00002 2.09625 A50 2.07151 -0.00001 -0.00003 0.00003 0.00000 2.07151 A51 2.11043 0.00000 0.00001 -0.00001 0.00000 2.11043 A52 2.09783 0.00000 -0.00003 0.00006 0.00003 2.09786 A53 2.07479 0.00000 0.00002 -0.00005 -0.00003 2.07476 A54 2.09203 0.00000 0.00002 -0.00006 -0.00004 2.09199 A55 2.09867 0.00000 0.00002 -0.00004 -0.00003 2.09864 A56 2.09245 0.00000 -0.00004 0.00011 0.00007 2.09252 A57 2.09558 0.00002 0.00003 -0.00004 -0.00001 2.09557 A58 2.09750 -0.00002 0.00001 -0.00008 -0.00007 2.09743 A59 2.09011 0.00000 -0.00004 0.00012 0.00008 2.09019 A60 2.09237 -0.00001 0.00002 -0.00009 -0.00007 2.09230 A61 2.09232 0.00001 -0.00003 0.00010 0.00007 2.09240 A62 2.09848 0.00000 0.00001 -0.00001 0.00000 2.09848 A63 2.10988 0.00001 0.00001 0.00002 0.00003 2.10991 A64 2.08330 -0.00001 -0.00001 0.00002 0.00001 2.08331 A65 2.08997 -0.00001 0.00000 -0.00003 -0.00004 2.08993 A66 2.10449 0.00000 -0.00005 0.00015 0.00010 2.10459 A67 2.13970 -0.00001 0.00003 -0.00011 -0.00009 2.13962 A68 2.03893 0.00001 0.00002 -0.00003 -0.00001 2.03892 A69 2.09418 0.00000 -0.00002 0.00002 0.00000 2.09418 A70 2.09006 0.00001 0.00003 0.00000 0.00003 2.09009 A71 2.09895 -0.00001 -0.00001 -0.00003 -0.00004 2.09891 A72 2.06855 -0.00001 -0.00003 0.00001 -0.00002 2.06853 A73 2.07489 0.00001 -0.00002 0.00005 0.00003 2.07492 A74 2.13975 0.00000 0.00005 -0.00005 -0.00001 2.13974 A75 2.06088 0.00000 -0.00004 0.00005 0.00001 2.06088 A76 2.10116 0.00001 0.00005 -0.00004 0.00001 2.10118 A77 2.12114 0.00000 -0.00001 -0.00001 -0.00002 2.12112 A78 2.08065 0.00000 0.00003 -0.00005 -0.00002 2.08063 A79 2.12081 -0.00001 -0.00002 0.00000 -0.00002 2.12079 A80 2.08173 0.00000 -0.00001 0.00005 0.00004 2.08177 A81 2.08092 -0.00001 0.00003 -0.00011 -0.00008 2.08084 A82 2.05027 0.00001 0.00001 0.00005 0.00005 2.05033 A83 2.15199 -0.00001 -0.00004 0.00007 0.00003 2.15202 A84 3.14231 -0.00011 -0.00101 -0.00104 -0.00205 3.14026 A85 3.14388 -0.00010 -0.00047 -0.00228 -0.00275 3.14113 D1 0.00124 -0.00002 -0.00039 0.00056 0.00017 0.00141 D2 3.11536 -0.00002 -0.00038 0.00026 -0.00012 3.11524 D3 0.00583 0.00002 0.00040 -0.00057 -0.00017 0.00566 D4 -3.11356 0.00000 0.00011 -0.00024 -0.00013 -3.11369 D5 1.26361 0.00001 -0.00018 0.00057 0.00039 1.26400 D6 -0.83805 0.00000 -0.00013 0.00046 0.00033 -0.83772 D7 -2.93703 -0.00002 -0.00019 0.00043 0.00024 -2.93679 D8 0.00052 0.00000 0.00006 -0.00016 -0.00009 0.00043 D9 3.12367 0.00000 -0.00038 0.00057 0.00020 3.12387 D10 -0.00129 0.00000 -0.00008 0.00011 0.00003 -0.00126 D11 -3.13311 0.00001 0.00007 0.00012 0.00020 -3.13291 D12 -3.12236 0.00000 0.00041 -0.00070 -0.00029 -3.12265 D13 0.02900 0.00001 0.00056 -0.00069 -0.00013 0.02887 D14 -1.54689 -0.00001 -0.00060 0.00124 0.00064 -1.54625 D15 2.59186 0.00001 -0.00064 0.00144 0.00080 2.59266 D16 0.55466 0.00001 -0.00066 0.00150 0.00084 0.55550 D17 1.57213 -0.00001 -0.00114 0.00214 0.00100 1.57312 D18 -0.57231 0.00000 -0.00118 0.00234 0.00116 -0.57115 D19 -2.60950 0.00001 -0.00120 0.00239 0.00119 -2.60831 D20 0.00040 0.00001 -0.00003 0.00015 0.00013 0.00052 D21 3.13437 0.00000 -0.00004 0.00010 0.00006 3.13443 D22 -0.00114 -0.00001 -0.00002 -0.00009 -0.00011 -0.00125 D23 -3.13497 0.00000 -0.00001 -0.00003 -0.00004 -3.13502 D24 0.00141 0.00000 0.00006 -0.00002 0.00004 0.00145 D25 3.13281 0.00000 -0.00010 -0.00003 -0.00013 3.13269 D26 -0.00798 0.00001 0.00027 -0.00039 -0.00012 -0.00810 D27 -3.12169 0.00001 0.00027 -0.00009 0.00018 -3.12151 D28 0.01277 0.00000 0.00005 -0.00007 -0.00002 0.01276 D29 -3.14130 0.00000 -0.00005 0.00014 0.00009 -3.14122 D30 0.93245 0.00000 -0.00045 0.00113 0.00068 0.93313 D31 3.04386 0.00003 -0.00039 0.00128 0.00089 3.04476 D32 -1.12022 0.00001 -0.00035 0.00091 0.00056 -1.11966 D33 3.05979 -0.00002 -0.00049 0.00100 0.00051 3.06030 D34 -1.11198 0.00001 -0.00043 0.00115 0.00072 -1.11126 D35 1.00711 -0.00001 -0.00039 0.00078 0.00039 1.00751 D36 -1.13772 -0.00001 -0.00031 0.00074 0.00043 -1.13728 D37 0.97370 0.00002 -0.00025 0.00089 0.00065 0.97434 D38 3.09279 0.00000 -0.00020 0.00052 0.00032 3.09311 D39 -1.05871 0.00000 -0.00042 0.00017 -0.00025 -1.05896 D40 1.07690 0.00000 -0.00041 0.00038 -0.00003 1.07687 D41 3.14069 0.00000 -0.00043 0.00023 -0.00020 3.14049 D42 3.11680 -0.00002 -0.00037 -0.00001 -0.00038 3.11642 D43 -1.03078 -0.00001 -0.00035 0.00020 -0.00016 -1.03094 D44 1.03302 -0.00002 -0.00038 0.00005 -0.00033 1.03268 D45 1.00424 0.00001 -0.00043 0.00046 0.00003 1.00427 D46 3.13984 0.00002 -0.00041 0.00067 0.00025 3.14010 D47 -1.07955 0.00001 -0.00044 0.00052 0.00008 -1.07947 D48 -0.01006 0.00002 0.00008 0.00032 0.00040 -0.00966 D49 -3.13908 0.00002 0.00023 0.00029 0.00052 -3.13857 D50 2.07181 0.00001 -0.00001 0.00045 0.00043 2.07225 D51 -1.05721 0.00001 0.00013 0.00042 0.00055 -1.05666 D52 -2.10540 -0.00001 -0.00003 0.00015 0.00012 -2.10528 D53 1.04876 -0.00001 0.00011 0.00012 0.00024 1.04900 D54 1.01006 0.00001 -0.00027 0.00042 0.00015 1.01022 D55 3.10445 0.00002 -0.00028 0.00049 0.00021 3.10467 D56 -1.08946 0.00001 -0.00027 0.00032 0.00006 -1.08940 D57 -1.13926 -0.00002 -0.00041 0.00040 -0.00001 -1.13928 D58 0.95513 -0.00001 -0.00042 0.00047 0.00005 0.95517 D59 3.04440 -0.00002 -0.00041 0.00030 -0.00011 3.04429 D60 3.08397 0.00000 -0.00036 0.00050 0.00014 3.08411 D61 -1.10482 0.00001 -0.00037 0.00057 0.00020 -1.10462 D62 0.98445 0.00000 -0.00036 0.00040 0.00004 0.98450 D63 2.35858 -0.00001 0.00067 -0.00080 -0.00013 2.35845 D64 -0.81338 -0.00001 0.00068 -0.00113 -0.00045 -0.81383 D65 -1.76641 0.00001 0.00081 -0.00077 0.00003 -1.76638 D66 1.34481 0.00001 0.00081 -0.00110 -0.00029 1.34453 D67 0.29930 0.00000 0.00078 -0.00083 -0.00006 0.29925 D68 -2.87266 0.00000 0.00079 -0.00116 -0.00037 -2.87304 D69 -0.01157 -0.00001 -0.00034 0.00048 0.00014 -0.01142 D70 -3.13967 -0.00001 -0.00024 0.00027 0.00003 -3.13964 D71 3.10550 0.00000 -0.00002 0.00012 0.00010 3.10560 D72 -0.02261 0.00000 0.00009 -0.00010 -0.00001 -0.02262 D73 2.87995 0.00001 -0.00016 0.00045 0.00029 2.88025 D74 -0.26378 0.00001 -0.00016 0.00050 0.00035 -0.26344 D75 -0.27581 0.00000 -0.00027 0.00068 0.00041 -0.27540 D76 2.86364 0.00000 -0.00027 0.00073 0.00046 2.86410 D77 3.12968 0.00000 0.00001 0.00010 0.00010 3.12978 D78 -0.02992 0.00000 -0.00001 0.00018 0.00016 -0.02976 D79 -0.00980 0.00000 0.00000 0.00005 0.00005 -0.00975 D80 3.11378 0.00000 -0.00002 0.00013 0.00011 3.11389 D81 -3.13273 0.00000 0.00000 -0.00010 -0.00010 -3.13283 D82 0.00047 0.00000 0.00002 -0.00017 -0.00015 0.00031 D83 0.00677 0.00000 0.00000 -0.00005 -0.00005 0.00672 D84 3.13997 0.00000 0.00002 -0.00013 -0.00010 3.13987 D85 0.00611 0.00000 -0.00001 -0.00003 -0.00004 0.00606 D86 3.13860 0.00000 -0.00001 0.00002 0.00001 3.13861 D87 -3.11771 0.00000 0.00001 -0.00011 -0.00010 -3.11781 D88 0.01479 0.00000 0.00001 -0.00006 -0.00005 0.01474 D89 3.13931 0.00000 -0.00001 0.00005 0.00003 3.13934 D90 0.00074 0.00000 0.00001 0.00002 0.00003 0.00077 D91 0.00677 0.00000 -0.00001 0.00000 -0.00001 0.00676 D92 -3.13179 0.00000 0.00001 -0.00003 -0.00002 -3.13181 D93 3.14090 0.00000 0.00002 -0.00005 -0.00003 3.14087 D94 0.00270 0.00000 0.00000 0.00001 0.00001 0.00271 D95 -0.00372 0.00000 0.00000 -0.00002 -0.00002 -0.00375 D96 3.14126 0.00000 -0.00002 0.00004 0.00002 3.14128 D97 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D98 -3.13327 0.00000 -0.00002 0.00011 0.00009 -3.13318 D99 3.13809 0.00000 0.00002 -0.00003 -0.00001 3.13808 D100 0.00492 0.00000 0.00000 0.00005 0.00005 0.00497 D101 -3.12978 0.00000 0.00009 -0.00004 0.00005 -3.12973 D102 0.01132 0.00001 0.00008 0.00013 0.00021 0.01153 D103 -0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00011 D104 3.14105 0.00000 -0.00006 0.00016 0.00010 3.14115 D105 -0.00938 0.00000 -0.00018 0.00016 -0.00002 -0.00939 D106 3.13009 0.00000 -0.00006 0.00006 0.00000 3.13009 D107 -3.13884 0.00000 -0.00004 0.00013 0.00009 -3.13875 D108 0.00063 0.00001 0.00008 0.00003 0.00011 0.00074 D109 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D110 -0.00051 0.00000 -0.00001 -0.00006 -0.00007 -0.00058 D111 0.00010 0.00000 0.00001 -0.00016 -0.00015 -0.00006 D112 3.14158 -0.00001 0.00000 -0.00022 -0.00022 3.14135 D113 -3.14120 0.00000 0.00003 0.00004 0.00007 -3.14113 D114 0.00021 0.00000 0.00001 -0.00002 -0.00002 0.00019 D115 0.00050 0.00001 0.00004 0.00010 0.00014 0.00064 D116 -3.14127 0.00000 0.00002 0.00004 0.00005 -3.14122 D117 0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00003 D118 -3.14084 0.00000 0.00000 -0.00010 -0.00010 -3.14095 D119 -3.14135 0.00000 0.00001 -0.00001 0.00000 -3.14135 D120 0.00094 0.00000 0.00002 -0.00004 -0.00002 0.00092 D121 3.13887 0.00000 0.00007 -0.00009 -0.00002 3.13885 D122 -0.00063 0.00000 -0.00005 0.00001 -0.00004 -0.00067 D123 -0.00340 0.00000 0.00006 -0.00006 0.00000 -0.00340 D124 3.14028 0.00000 -0.00006 0.00004 -0.00002 3.14026 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006198 0.000006 NO RMS Displacement 0.001167 0.000004 NO Predicted change in Energy=-3.421293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977959 7.976236 6.704513 2 9 0 -1.998283 10.821040 2.785887 3 9 0 2.381639 9.349829 -0.089385 4 8 0 1.104522 8.428912 4.463144 5 7 0 1.121323 11.240683 5.081255 6 7 0 2.154027 10.966008 5.925314 7 7 0 2.676153 12.712185 4.571092 8 7 0 -0.489679 7.368953 6.503124 9 7 0 3.757602 4.170758 12.011790 10 6 0 3.054749 11.873309 5.577364 11 6 0 1.455777 12.280910 4.286386 12 6 0 -0.097696 10.448682 5.107220 13 6 0 -0.043212 9.199501 4.169389 14 6 0 -1.346144 8.336310 4.376801 15 6 0 -1.367580 7.103486 3.449119 16 6 0 -1.470422 7.887304 5.814031 17 6 0 -2.190384 7.268278 8.068701 18 6 0 -0.869602 7.017328 7.789153 19 6 0 2.975339 4.654210 11.297928 20 6 0 0.119209 6.417441 8.702635 21 6 0 -0.122946 6.334036 10.085833 22 6 0 0.806298 5.755380 10.938809 23 6 0 2.012125 5.249746 10.421326 24 6 0 2.269283 5.334477 9.042557 25 6 0 1.330433 5.912516 8.197801 26 6 0 0.076216 9.648745 2.709600 27 6 0 1.190098 9.288689 1.942618 28 6 0 1.292451 9.714680 0.624317 29 6 0 0.321810 10.498164 0.013662 30 6 0 -0.794004 10.865117 0.765222 31 6 0 -0.893573 10.438815 2.082381 32 1 0 4.014932 11.936182 6.071117 33 1 0 0.790241 12.686424 3.537972 34 1 0 0.936823 7.990903 5.321419 35 1 0 -2.205885 8.967888 4.141049 36 1 0 -2.740836 7.062308 8.974504 37 1 0 -1.037610 6.738896 10.504884 38 1 0 0.609581 5.699343 12.003633 39 1 0 3.198617 4.945477 8.641333 40 1 0 1.527555 5.969637 7.134105 41 1 0 1.968932 8.678944 2.380438 42 1 0 0.438065 10.810175 -1.017684 43 1 0 -1.585181 11.474867 0.344141 44 1 0 -0.934613 11.091590 4.832593 45 1 0 -0.232169 10.124235 6.139245 46 1 0 -0.486354 6.482113 3.622469 47 1 0 -2.260973 6.502921 3.638586 48 1 0 -1.378057 7.409377 2.400564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940476 0.000000 3 F 8.761797 5.442000 0.000000 4 O 4.679241 4.261791 4.817119 0.000000 5 N 5.485955 3.895736 5.647941 2.878958 0.000000 6 N 5.990257 5.207561 6.232210 3.110669 1.361748 7 N 7.677869 5.349180 5.754321 4.563782 2.200699 8 N 2.569220 5.292508 7.458519 2.797589 4.428017 9 N 9.381719 12.746520 13.234594 9.063816 10.245298 10 C 7.269884 5.867942 6.239637 4.112024 2.093913 11 C 6.635930 4.038966 5.347507 3.872017 1.351202 12 C 4.118282 3.023155 5.861679 2.437136 1.453943 13 C 4.066445 2.892364 4.903025 1.413291 2.520727 14 C 2.865434 3.021619 5.905117 2.453935 3.875569 15 C 3.735319 3.828560 5.623495 2.982664 5.096558 16 C 1.753150 4.249130 7.199143 2.957798 4.301076 17 C 1.726988 6.369234 9.580741 5.020310 5.972624 18 C 2.557561 6.385516 8.836429 4.117289 5.397520 19 C 8.220528 11.628480 12.331756 8.028860 9.244784 20 C 4.001848 7.673550 9.540288 4.794803 6.114106 21 C 4.720302 8.771506 10.904266 6.124526 7.118230 22 C 6.097710 9.999836 11.705674 7.012199 8.031110 23 C 6.793334 10.267552 11.288146 6.814012 8.074727 24 C 6.322886 9.352027 9.976374 5.648293 7.203679 25 C 5.005107 8.028871 9.033138 4.508985 6.176241 26 C 5.299491 2.384039 3.638494 2.370722 3.041589 27 C 6.463039 3.636616 2.356383 2.664506 3.696763 28 C 7.630686 4.089663 1.352338 4.052790 4.714050 29 C 7.875030 3.629368 2.360548 4.969139 5.183730 30 C 6.956326 2.352725 3.620934 4.818104 4.736842 31 C 5.636760 1.364332 4.077925 3.701369 3.700817 32 H 8.061197 6.942264 6.878129 4.832909 3.136322 33 H 6.812649 3.438190 5.179106 4.368195 2.140445 34 H 4.151950 4.801400 5.762896 0.978064 3.263861 35 H 2.854964 2.305154 6.252025 3.369426 4.137620 36 H 2.458526 7.278629 10.659577 6.083317 6.894380 37 H 4.442836 8.784629 11.434455 6.629291 7.371759 38 H 6.792302 10.862761 12.755678 8.034580 8.881872 39 H 7.147508 9.788578 9.812808 5.828964 7.524555 40 H 4.950823 7.407742 8.020845 3.655273 5.671256 41 H 6.607810 4.526782 2.592381 2.268785 3.817769 42 H 8.906894 4.516974 2.602274 6.012824 6.152173 43 H 7.391520 2.561301 4.520994 5.786063 5.460792 44 H 4.169506 2.322411 6.185234 3.374081 2.076280 45 H 3.531684 3.853532 6.799083 2.733162 2.048839 46 H 4.235504 4.670341 5.497912 2.650971 5.230361 47 H 3.476296 4.409337 6.599735 3.964328 5.997301 48 H 4.626553 3.488925 4.909227 3.384802 5.302067 6 7 8 9 10 6 N 0.000000 7 N 2.270609 0.000000 8 N 4.501316 6.504257 0.000000 9 N 9.262401 11.379345 7.655929 0.000000 10 C 1.324977 1.363683 5.805964 10.061071 0.000000 11 C 2.214182 1.325282 5.729401 11.434808 2.095107 12 C 2.450951 3.620099 3.403957 10.096967 3.491204 13 C 3.321397 4.460409 2.999426 10.061694 4.327701 14 C 4.643749 5.946840 2.488084 10.084300 5.772311 15 C 5.783799 7.004862 3.188751 10.401333 6.843802 16 C 4.756830 6.482164 1.305907 8.919482 6.035016 17 C 6.094359 8.096454 2.313777 7.779532 7.411105 18 C 5.311149 7.440409 1.386309 6.880744 6.623677 19 C 8.329365 10.500990 6.508942 1.164157 9.211219 20 C 5.704688 7.951818 2.472644 5.407032 6.939108 21 C 6.629457 8.884150 3.747179 4.842286 7.817135 22 C 7.355416 9.614640 4.894739 3.517458 8.439768 23 C 7.273920 9.505481 5.109047 2.596244 8.271797 24 C 6.437750 8.636557 4.266108 3.519330 7.441831 25 C 5.601811 7.823009 2.882004 4.844728 6.735801 26 C 4.048864 4.428260 4.461896 11.405774 4.695148 27 C 4.427689 4.564817 5.225443 11.583330 4.834104 28 C 5.514408 5.145551 6.575621 12.902968 5.683137 29 C 6.206732 5.587037 7.250076 13.992706 6.349390 30 C 5.943704 5.471589 6.726016 13.857015 6.243882 31 C 4.932944 4.909668 5.397236 12.629931 5.464607 32 H 2.103679 2.155131 6.429442 9.780574 1.081526 33 H 3.243323 2.150503 6.221400 12.374465 3.154088 34 H 3.270707 5.087116 1.954011 8.204351 4.429920 35 H 5.117120 6.167575 3.328867 10.978352 6.178894 36 H 6.963915 8.980808 3.357001 7.734072 8.262875 37 H 7.001963 9.202288 4.087944 5.644481 8.209145 38 H 8.189569 10.425610 5.852484 3.499525 9.240868 39 H 6.686907 8.784167 4.903948 3.503232 7.576508 40 H 5.178548 7.304126 2.534848 5.656933 6.293577 41 H 4.222685 4.643937 4.975679 10.783600 4.647935 42 H 7.153602 6.313564 8.322576 14.995612 7.174395 43 H 6.737218 6.128379 7.482762 14.765818 7.005307 44 H 3.278644 3.966401 4.104469 11.020693 4.132890 45 H 2.539346 4.197014 2.791110 9.265471 3.765475 46 H 5.690345 7.050896 3.014079 9.681645 6.739883 47 H 6.681354 7.987473 3.477510 10.572265 7.801079 48 H 6.127732 7.019086 4.197839 11.368347 7.047589 11 12 13 14 15 11 C 0.000000 12 C 2.538524 0.000000 13 C 3.428664 1.562993 0.000000 14 C 4.839298 2.560127 1.576627 0.000000 15 C 5.956348 3.943633 2.581864 1.543019 0.000000 16 C 5.495462 2.990755 2.542368 1.510854 2.493543 17 C 7.261327 4.823347 4.852277 3.934914 4.695178 18 C 6.736620 4.422984 4.306680 3.689302 4.369360 19 C 10.470785 9.019108 8.977047 8.951819 9.298586 20 C 7.461229 5.406012 5.321330 4.954004 5.502784 21 C 8.455251 6.458912 6.574310 6.172387 6.796113 22 C 9.341257 7.540007 7.642557 7.372527 7.914455 23 C 9.347956 7.727872 7.675395 7.572392 7.966833 24 C 8.457889 6.873467 6.635797 6.622053 6.902370 25 C 7.474712 5.671688 5.377664 5.257269 5.589961 26 C 3.364185 2.533521 1.532014 2.554439 3.018240 27 C 3.810147 3.608144 2.547061 3.642087 3.685970 28 C 4.474703 4.750546 3.823211 4.789909 4.676922 29 C 4.766575 5.111044 4.369192 5.147104 5.116663 30 C 4.411868 4.417150 3.863459 4.443335 4.656410 31 C 3.710849 3.127807 2.571890 3.144792 3.635529 32 H 3.139009 4.478333 5.251145 6.676146 7.694235 33 H 1.080511 2.873754 3.640325 4.918462 5.986091 34 H 4.443508 2.675217 1.936065 2.494704 3.098918 35 H 4.940142 2.751490 2.175225 1.092531 2.158128 36 H 8.174583 5.780104 5.910490 4.970625 5.693629 37 H 8.694861 6.616700 6.868908 6.340372 7.072880 38 H 10.177867 8.403390 8.605383 8.303434 8.891597 39 H 8.706988 7.323995 6.971690 7.094987 7.243359 40 H 6.924364 5.177986 4.657131 4.632711 4.821467 41 H 4.107326 3.852047 2.742271 3.884919 3.841414 42 H 5.597496 6.158910 5.452671 6.197087 6.078834 43 H 5.043652 5.094368 4.710359 5.115665 5.366302 44 H 2.725213 1.090496 2.194182 2.822884 4.243399 45 H 3.306583 1.090149 2.184300 2.746603 4.201293 46 H 6.151318 4.253141 2.807080 2.178601 1.092114 47 H 6.900654 4.733464 3.531538 2.177886 1.093036 48 H 5.942960 4.266460 2.848701 2.183056 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446441 0.000000 18 C 2.240301 1.373167 0.000000 19 C 7.764716 6.629174 5.716590 0.000000 20 C 3.609911 2.541656 1.473791 4.242877 0.000000 21 C 4.740952 3.035775 2.509805 3.726977 1.406710 22 C 5.999325 4.416615 3.784374 2.458919 2.431232 23 C 6.349174 5.222107 4.284510 1.432088 2.810790 24 C 5.561088 4.957480 3.775660 2.459263 2.431291 25 C 4.174558 3.775038 2.495548 3.728249 1.406013 26 C 3.890020 6.286816 5.798343 10.349380 6.808792 27 C 4.902049 7.282761 6.601774 10.591851 7.422176 28 C 6.156776 8.575189 7.955190 11.931740 8.803834 29 C 6.608553 9.034762 8.601974 12.981821 9.601646 30 C 5.900456 8.260019 8.009170 12.795358 9.144304 31 C 4.557212 6.897104 6.653901 11.548006 7.811847 32 H 6.822654 8.017831 7.141809 9.023714 7.249693 33 H 5.772572 7.666024 7.277793 11.380159 8.150103 34 H 2.459315 4.224828 3.209476 7.141969 3.817971 35 H 2.123073 4.279645 4.347298 9.832284 5.720045 36 H 3.504734 1.079769 2.215535 6.623586 2.944422 37 H 4.848739 2.746657 2.735132 4.591143 2.165564 38 H 6.886563 5.077899 4.656920 2.680883 3.413607 39 H 6.200638 5.896155 4.644264 2.681825 3.413677 40 H 3.795775 4.047592 2.696869 4.600418 2.155053 41 H 4.923963 7.186530 6.330280 9.835292 6.964628 42 H 7.671885 10.100305 9.677606 14.000284 10.671569 43 H 6.542436 8.816489 8.706888 13.685947 9.917002 44 H 3.393783 5.164017 5.034391 9.926135 6.159176 45 H 2.577381 3.964075 3.575106 8.174429 4.520482 46 H 2.783145 4.826049 4.218364 8.616103 5.116540 47 H 2.697045 4.496295 4.407691 9.460561 5.596174 48 H 3.448000 5.727788 5.426704 10.281346 6.553002 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418009 1.406226 0.000000 24 C 2.794692 2.431718 1.405102 0.000000 25 C 2.419640 2.795091 2.418270 1.388950 0.000000 26 C 8.089239 9.132973 9.086784 7.970495 6.756686 27 C 8.761622 9.672798 9.427474 8.198144 7.109539 28 C 10.146546 11.058984 10.790502 9.539766 8.474405 29 C 10.908089 11.920049 11.778053 10.581931 9.435339 30 C 10.385317 11.496619 11.517252 10.415660 9.180670 31 C 9.027643 10.161715 10.242438 9.192496 7.926661 32 H 8.038907 8.496591 8.224596 7.447096 6.929204 33 H 9.168491 10.139626 10.206750 9.302642 8.239638 34 H 5.154412 6.047286 5.888910 4.762239 3.570461 35 H 6.827611 8.099568 8.429595 7.566610 6.188544 36 H 2.935776 4.260131 5.288602 5.300125 4.301224 37 H 1.084493 2.134384 3.394913 3.878961 3.407810 38 H 2.148811 1.084292 2.161704 3.414046 3.879360 39 H 3.879106 3.414312 2.160721 1.084419 2.149883 40 H 3.401417 3.878387 3.399834 2.143776 1.083313 41 H 8.321518 9.118369 8.741690 7.460529 6.473215 42 H 11.984934 12.986311 12.815888 11.599357 10.474184 43 H 11.111563 12.275124 12.379111 11.323591 10.055870 44 H 7.133699 8.294082 8.604903 7.818766 6.578592 45 H 5.472942 6.572756 6.865400 6.134188 4.941452 46 H 6.475266 7.465114 7.347488 6.187727 4.955686 47 H 6.794607 7.953630 8.113900 7.147824 5.833800 48 H 7.860981 8.967092 8.971619 7.856486 6.571489 26 27 28 29 30 26 C 0.000000 27 C 1.399512 0.000000 28 C 2.414949 1.389194 0.000000 29 C 2.837237 2.436724 1.388845 0.000000 30 C 2.453049 2.794288 2.386766 1.394467 0.000000 31 C 1.399324 2.384116 2.725623 2.400058 1.388003 32 H 5.660888 5.659807 6.481867 7.238771 7.240551 33 H 3.228549 3.774870 4.192000 4.174766 3.676294 34 H 3.211025 3.628318 5.016038 5.902278 5.658250 35 H 2.778596 4.058166 5.016318 5.076053 4.121782 36 H 7.339922 8.358016 9.645107 10.073808 9.254394 37 H 8.394896 9.207417 10.578756 11.227015 10.580456 38 H 10.112433 10.697870 12.086276 12.917852 12.448178 39 H 8.188747 8.232279 9.521098 10.655753 10.630912 40 H 5.934514 6.171023 7.513851 8.524206 8.361700 41 H 2.152030 1.081692 2.148100 3.409429 3.875834 42 H 3.920778 3.412310 2.150873 1.083762 2.167894 43 H 3.419116 3.877715 3.384896 2.167898 1.084004 44 H 2.758746 4.014574 4.956337 5.015262 4.076097 45 H 3.476156 4.509175 5.736430 6.161939 5.453869 46 H 3.343258 3.675495 4.754214 5.459422 5.241109 47 H 4.027614 4.748337 5.659331 5.981038 5.425584 48 H 2.687969 3.215112 3.949821 4.257635 3.867505 31 32 33 34 35 31 C 0.000000 32 H 6.499658 0.000000 33 H 3.163183 4.168732 0.000000 34 H 4.453537 5.059844 5.024946 0.000000 35 H 2.850246 7.157827 4.813313 3.496339 0.000000 36 H 7.893956 8.821831 8.582253 5.266165 5.222997 37 H 9.200474 8.496955 9.340877 5.686319 6.843367 38 H 11.097446 9.256852 10.978131 7.071798 8.968303 39 H 9.483810 7.492819 9.579501 5.041048 8.101913 40 H 7.166263 6.551079 7.654478 2.778545 5.646810 41 H 3.373414 5.330743 4.334639 3.191867 4.540081 42 H 3.394343 8.019537 4.939468 6.955665 6.082517 43 H 2.138504 8.023237 4.160656 6.578130 4.592028 44 H 2.826918 5.171584 2.682286 3.654516 2.569917 45 H 4.122447 4.617972 3.791669 2.566415 3.037348 46 H 4.265347 7.483604 6.334849 2.681104 3.066723 47 H 4.447788 8.650117 6.896067 3.907931 2.516260 48 H 3.084389 7.940356 5.817425 3.772033 2.478617 36 37 38 39 40 36 H 0.000000 37 H 2.312496 0.000000 38 H 4.717901 2.457673 0.000000 39 H 6.314197 4.963346 4.310044 0.000000 40 H 4.774951 4.305111 4.962664 2.472466 0.000000 41 H 8.262998 8.877483 10.165222 7.392544 5.489308 42 H 11.135337 12.309448 13.989450 11.632366 9.543032 43 H 9.761628 11.223633 13.195355 11.591421 9.279024 44 H 6.054171 7.150626 9.104103 8.328554 6.131365 45 H 4.869035 5.582836 7.394542 6.697034 4.620287 46 H 5.836403 6.909231 8.488682 6.413210 4.080448 47 H 5.386576 6.978421 8.880306 7.567050 5.182277 48 H 6.722671 8.139131 9.954589 8.121819 5.737756 41 42 43 44 45 41 H 0.000000 42 H 4.293359 0.000000 43 H 4.959376 2.527826 0.000000 44 H 4.501611 6.015744 4.551520 0.000000 45 H 4.589373 7.220897 6.102301 1.771030 0.000000 46 H 3.520957 6.412308 6.073091 4.786713 4.434391 47 H 4.920378 6.893337 6.002525 4.923491 4.845953 48 H 3.579741 5.152489 4.560699 4.435098 4.760383 46 47 48 46 H 0.000000 47 H 1.774814 0.000000 48 H 1.774261 1.770283 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): 0.2270657 0.0712624 0.0648083 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2063161403 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000206 -0.000115 0.000375 Rot= 1.000000 0.000011 0.000003 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3682 3492. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3688 3498. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140128 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 -0.000003200 0.000041891 0.000022603 2 9 -0.000002460 0.000002855 -0.000020658 3 9 0.000032588 -0.000010457 -0.000021009 4 8 0.000010305 0.000005533 -0.000043628 5 7 -0.000008199 0.000044691 -0.000015565 6 7 0.000012278 -0.000000960 -0.000001623 7 7 0.000032081 0.000014786 -0.000005365 8 7 -0.000029647 0.000023336 0.000016752 9 7 -0.000003351 -0.000049453 -0.000030101 10 6 -0.000012500 -0.000015852 0.000010267 11 6 -0.000018249 -0.000041002 0.000021072 12 6 -0.000010940 -0.000040302 0.000010844 13 6 -0.000036548 0.000023836 -0.000019658 14 6 -0.000004851 -0.000006626 -0.000001686 15 6 0.000004632 0.000010164 0.000008567 16 6 0.000054861 -0.000060262 -0.000013692 17 6 -0.000009199 -0.000027691 -0.000042010 18 6 0.000024552 0.000009859 0.000022234 19 6 0.000012346 0.000084389 0.000068592 20 6 0.000009022 0.000001162 -0.000013064 21 6 0.000005037 0.000002843 -0.000031882 22 6 0.000030097 -0.000021073 0.000000438 23 6 -0.000008157 -0.000036740 -0.000030526 24 6 -0.000005339 -0.000012043 0.000019168 25 6 -0.000038531 0.000022590 0.000011903 26 6 -0.000000043 -0.000018346 0.000013753 27 6 0.000004487 0.000000157 -0.000004070 28 6 -0.000046159 0.000014046 0.000039071 29 6 0.000019330 -0.000010643 -0.000009446 30 6 0.000001728 -0.000002348 0.000005573 31 6 -0.000009945 0.000011503 0.000029914 32 1 0.000009750 0.000002553 -0.000000248 33 1 -0.000009986 0.000005408 -0.000003809 34 1 -0.000005252 0.000003740 0.000008256 35 1 0.000003125 0.000021948 -0.000000914 36 1 -0.000007082 0.000000185 0.000003787 37 1 -0.000006429 0.000001344 0.000001816 38 1 0.000004941 -0.000005249 0.000000897 39 1 -0.000003122 -0.000002156 0.000003208 40 1 -0.000003093 0.000002929 -0.000010175 41 1 0.000007188 -0.000007010 -0.000000026 42 1 -0.000002568 0.000003433 -0.000003872 43 1 -0.000003751 0.000004965 -0.000002789 44 1 0.000013581 0.000014242 -0.000010177 45 1 0.000010515 0.000003821 0.000015592 46 1 0.000005479 -0.000006693 -0.000000573 47 1 -0.000015576 -0.000009888 0.000003879 48 1 -0.000003746 0.000006585 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084389 RMS 0.000020701 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 0.000082683 RMS 0.000013375 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.44D-07 DEPred=-3.42D-07 R= 4.20D-01 Trust test= 4.20D-01 RLast= 4.98D-03 DXMaxT set to 1.27D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00186 0.00232 0.00358 0.00687 0.00886 Eigenvalues --- 0.00902 0.01088 0.01214 0.01524 0.01559 Eigenvalues --- 0.01737 0.01798 0.01919 0.02009 0.02021 Eigenvalues --- 0.02084 0.02093 0.02118 0.02126 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 --- 0.02298 0.02391 0.02441 0.02482 0.02762 Eigenvalues --- 0.03171 0.04346 0.04412 0.05042 0.05383 Eigenvalues --- 0.05493 0.05563 0.05828 0.06024 0.06531 Eigenvalues --- 0.07128 0.08021 0.08303 0.09711 0.12727 Eigenvalues --- 0.15463 0.15836 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16021 0.16111 0.16764 0.17665 Eigenvalues --- 0.18313 0.19084 0.20258 0.22025 0.22099 Eigenvalues --- 0.22393 0.22797 0.23037 0.23452 0.23689 Eigenvalues --- 0.23805 0.24365 0.24636 0.24869 0.24944 Eigenvalues --- 0.25000 0.25010 0.25023 0.25639 0.25845 Eigenvalues --- 0.26711 0.28168 0.28486 0.28596 0.29330 Eigenvalues --- 0.29938 0.31764 0.31985 0.34274 0.34355 Eigenvalues --- 0.34495 0.34583 0.34839 0.34979 0.35218 Eigenvalues --- 0.35284 0.35361 0.35387 0.35426 0.35472 Eigenvalues --- 0.35554 0.35694 0.35807 0.35935 0.36073 Eigenvalues --- 0.36985 0.38127 0.40561 0.41145 0.41864 Eigenvalues --- 0.42428 0.42675 0.44584 0.44815 0.45198 Eigenvalues --- 0.46026 0.46098 0.46232 0.46365 0.46776 Eigenvalues --- 0.47116 0.47515 0.48352 0.49391 0.50636 Eigenvalues --- 0.51296 0.51787 0.52721 0.54254 0.58425 Eigenvalues --- 0.61696 0.63474 1.25149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.08382156D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55155 0.30368 0.07309 0.03504 0.03664 Iteration 1 RMS(Cart)= 0.00069480 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31297 0.00001 0.00004 0.00000 0.00004 3.31301 R2 3.26353 -0.00001 0.00002 -0.00007 -0.00004 3.26349 R3 2.57821 -0.00001 0.00000 -0.00003 -0.00003 2.57818 R4 2.55555 0.00004 0.00000 0.00007 0.00007 2.55562 R5 2.67073 -0.00001 -0.00004 0.00010 0.00006 2.67079 R6 1.84827 0.00001 0.00007 -0.00008 -0.00001 1.84826 R7 2.57333 0.00001 0.00002 0.00000 0.00002 2.57335 R8 2.55340 -0.00003 -0.00002 -0.00004 -0.00006 2.55335 R9 2.74755 0.00000 -0.00005 0.00008 0.00004 2.74759 R10 2.50384 -0.00001 0.00001 -0.00002 -0.00001 2.50383 R11 2.57699 0.00001 -0.00004 0.00006 0.00002 2.57701 R12 2.50442 0.00003 0.00000 0.00006 0.00006 2.50448 R13 2.46781 -0.00001 -0.00005 0.00003 -0.00002 2.46779 R14 2.61974 0.00000 0.00000 0.00001 0.00001 2.61975 R15 2.19994 0.00000 -0.00002 0.00003 0.00001 2.19995 R16 2.04379 0.00001 0.00002 -0.00001 0.00001 2.04379 R17 2.04187 0.00001 0.00003 -0.00003 0.00001 2.04188 R18 2.95363 0.00001 -0.00001 0.00002 0.00001 2.95364 R19 2.06074 0.00000 0.00004 -0.00005 -0.00001 2.06073 R20 2.06008 0.00001 0.00004 -0.00003 0.00001 2.06009 R21 2.97939 -0.00001 -0.00014 0.00012 -0.00002 2.97937 R22 2.89509 -0.00003 -0.00003 -0.00003 -0.00005 2.89503 R23 2.91588 0.00000 0.00003 -0.00004 -0.00001 2.91587 R24 2.85510 0.00001 0.00001 0.00000 0.00001 2.85512 R25 2.06458 0.00001 0.00005 -0.00004 0.00001 2.06459 R26 2.06380 0.00001 0.00004 -0.00003 0.00001 2.06380 R27 2.06554 0.00002 0.00005 -0.00004 0.00001 2.06555 R28 2.06417 0.00000 0.00004 -0.00005 -0.00001 2.06416 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00001 0.00003 -0.00003 0.00000 2.04047 R31 2.78506 0.00000 -0.00002 0.00002 0.00000 2.78506 R32 2.70625 0.00002 0.00005 -0.00004 0.00001 2.70626 R33 2.65830 -0.00001 -0.00003 0.00002 -0.00001 2.65829 R34 2.65698 -0.00003 -0.00005 0.00001 -0.00004 2.65694 R35 2.62250 0.00003 0.00001 0.00003 0.00004 2.62255 R36 2.04940 0.00001 0.00004 -0.00004 0.00000 2.04939 R37 2.65738 -0.00003 -0.00003 0.00000 -0.00003 2.65735 R38 2.04901 0.00000 0.00003 -0.00004 -0.00001 2.04900 R39 2.65526 -0.00001 -0.00002 0.00001 -0.00001 2.65525 R40 2.62473 0.00003 0.00002 0.00002 0.00004 2.62477 R41 2.04925 0.00000 0.00002 -0.00004 -0.00002 2.04924 R42 2.04717 0.00001 0.00003 -0.00002 0.00001 2.04717 R43 2.64469 0.00001 0.00000 0.00001 0.00001 2.64471 R44 2.64434 0.00001 0.00002 -0.00003 0.00000 2.64433 R45 2.62520 -0.00002 0.00000 -0.00002 -0.00003 2.62517 R46 2.04410 0.00001 0.00001 0.00000 0.00001 2.04411 R47 2.62454 -0.00001 -0.00002 0.00001 -0.00001 2.62452 R48 2.63516 0.00001 0.00003 -0.00002 0.00001 2.63517 R49 2.04801 0.00000 0.00001 -0.00001 0.00000 2.04802 R50 2.62295 0.00001 0.00000 0.00002 0.00002 2.62297 R51 2.04847 0.00001 0.00003 -0.00003 0.00000 2.04847 A1 1.55908 0.00000 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3.14010 -0.00002 -0.00021 -0.00004 -0.00025 3.13985 D47 -1.07947 -0.00002 -0.00014 -0.00019 -0.00033 -1.07979 D48 -0.00966 0.00000 -0.00014 0.00002 -0.00012 -0.00977 D49 -3.13857 0.00000 -0.00011 0.00012 0.00001 -3.13856 D50 2.07225 0.00000 -0.00018 0.00001 -0.00018 2.07207 D51 -1.05666 0.00000 -0.00015 0.00011 -0.00005 -1.05671 D52 -2.10528 0.00000 -0.00007 -0.00010 -0.00017 -2.10544 D53 1.04900 0.00000 -0.00004 0.00000 -0.00004 1.04896 D54 1.01022 0.00000 -0.00020 0.00002 -0.00018 1.01004 D55 3.10467 0.00001 -0.00023 0.00008 -0.00015 3.10452 D56 -1.08940 0.00000 -0.00015 -0.00006 -0.00021 -1.08961 D57 -1.13928 0.00000 -0.00020 -0.00011 -0.00031 -1.13958 D58 0.95517 0.00000 -0.00023 -0.00005 -0.00028 0.95489 D59 3.04429 0.00000 -0.00014 -0.00019 -0.00034 3.04395 D60 3.08411 0.00000 -0.00024 -0.00001 -0.00026 3.08385 D61 -1.10462 0.00000 -0.00027 0.00004 -0.00023 -1.10485 D62 0.98450 0.00000 -0.00019 -0.00010 -0.00029 0.98421 D63 2.35845 -0.00001 0.00033 -0.00001 0.00032 2.35877 D64 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0.00009 -0.00011 -0.00002 0.00029 D83 0.00672 0.00000 0.00003 -0.00005 -0.00002 0.00670 D84 3.13987 0.00000 0.00007 -0.00009 -0.00003 3.13984 D85 0.00606 0.00000 0.00002 -0.00001 0.00001 0.00607 D86 3.13861 0.00000 -0.00001 -0.00001 -0.00002 3.13859 D87 -3.11781 0.00000 0.00006 -0.00007 -0.00001 -3.11782 D88 0.01474 0.00000 0.00003 -0.00007 -0.00004 0.01470 D89 3.13934 -0.00001 -0.00002 -0.00010 -0.00012 3.13922 D90 0.00077 0.00000 -0.00001 -0.00006 -0.00006 0.00071 D91 0.00676 0.00000 0.00001 -0.00009 -0.00009 0.00667 D92 -3.13181 0.00000 0.00002 -0.00006 -0.00004 -3.13184 D93 3.14087 0.00001 0.00002 0.00011 0.00013 3.14100 D94 0.00271 0.00000 -0.00001 0.00008 0.00007 0.00278 D95 -0.00375 0.00000 0.00001 0.00007 0.00007 -0.00367 D96 3.14128 0.00000 -0.00002 0.00004 0.00001 3.14129 D97 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00010 D98 -3.13318 0.00000 -0.00006 0.00003 -0.00003 -3.13321 D99 3.13808 0.00000 0.00001 0.00002 0.00003 3.13811 D100 0.00497 0.00000 -0.00003 0.00006 0.00003 0.00500 D101 -3.12973 0.00000 0.00002 0.00006 0.00008 -3.12964 D102 0.01153 0.00000 -0.00006 0.00019 0.00012 0.01165 D103 -0.00011 0.00000 -0.00001 -0.00003 -0.00004 -0.00015 D104 3.14115 0.00000 -0.00009 0.00009 0.00000 3.14115 D105 -0.00939 -0.00001 -0.00009 -0.00010 -0.00019 -0.00958 D106 3.13009 0.00000 -0.00003 0.00000 -0.00004 3.13006 D107 -3.13875 0.00000 -0.00006 -0.00001 -0.00007 -3.13882 D108 0.00074 0.00000 0.00000 0.00009 0.00009 0.00082 D109 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 D110 -0.00058 0.00000 0.00003 -0.00008 -0.00004 -0.00062 D111 -0.00006 0.00000 0.00009 -0.00014 -0.00006 -0.00011 D112 3.14135 0.00000 0.00011 -0.00020 -0.00008 3.14127 D113 -3.14113 0.00000 -0.00001 0.00006 0.00005 -3.14109 D114 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D115 0.00064 0.00000 -0.00004 0.00012 0.00007 0.00072 D116 -3.14122 0.00000 -0.00002 0.00006 0.00004 -3.14118 D117 -0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 D118 -3.14095 0.00000 0.00005 -0.00006 -0.00002 -3.14096 D119 -3.14135 0.00000 0.00001 0.00001 0.00001 -3.14133 D120 0.00092 0.00000 0.00002 0.00000 0.00002 0.00094 D121 3.13885 0.00000 0.00005 0.00005 0.00009 3.13894 D122 -0.00067 0.00000 -0.00001 -0.00005 -0.00006 -0.00073 D123 -0.00340 0.00000 0.00003 0.00005 0.00009 -0.00332 D124 3.14026 0.00000 -0.00002 -0.00004 -0.00007 3.14020 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.003365 0.000006 NO RMS Displacement 0.000695 0.000004 NO Predicted change in Energy=-1.707049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977973 7.976111 6.704653 2 9 0 -1.998314 10.821085 2.785686 3 9 0 2.381905 9.349619 -0.089073 4 8 0 1.104524 8.428969 4.463105 5 7 0 1.121464 11.240919 5.080909 6 7 0 2.154382 10.966324 5.924747 7 7 0 2.676292 12.712178 4.570017 8 7 0 -0.489548 7.369294 6.503478 9 7 0 3.757698 4.169824 12.011391 10 6 0 3.055087 11.873472 5.576373 11 6 0 1.455780 12.280918 4.285734 12 6 0 -0.097525 10.448850 5.107253 13 6 0 -0.043239 9.199615 4.169470 14 6 0 -1.346234 8.336587 4.377083 15 6 0 -1.368198 7.103907 3.449230 16 6 0 -1.470337 7.887393 5.814277 17 6 0 -2.190619 7.267370 8.068533 18 6 0 -0.869627 7.017141 7.789320 19 6 0 2.975426 4.654502 11.298362 20 6 0 0.119167 6.417311 8.702854 21 6 0 -0.123440 6.333028 10.085916 22 6 0 0.805831 5.754457 10.938954 23 6 0 2.012140 5.249809 10.421676 24 6 0 2.269727 5.335360 9.043042 25 6 0 1.330847 5.913318 8.198232 26 6 0 0.076180 9.648741 2.709674 27 6 0 1.190127 9.288619 1.942803 28 6 0 1.292612 9.714541 0.624507 29 6 0 0.322041 10.497979 0.013696 30 6 0 -0.793817 10.865028 0.765157 31 6 0 -0.893514 10.438846 2.082357 32 1 0 4.015418 11.936376 6.069844 33 1 0 0.790006 12.686360 3.537487 34 1 0 0.937030 7.991123 5.321494 35 1 0 -2.205877 8.968425 4.141648 36 1 0 -2.741254 7.060882 8.974108 37 1 0 -1.038503 6.737116 10.504839 38 1 0 0.608759 5.697760 12.003672 39 1 0 3.199428 4.947112 8.641963 40 1 0 1.528323 5.971094 7.134635 41 1 0 1.968907 8.678840 2.380686 42 1 0 0.438369 10.809920 -1.017664 43 1 0 -1.584937 11.474764 0.343950 44 1 0 -0.934451 11.091778 4.832716 45 1 0 -0.231728 10.124539 6.139358 46 1 0 -0.486965 6.482391 3.622051 47 1 0 -2.261584 6.503414 3.639007 48 1 0 -1.379153 7.410002 2.400748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940841 0.000000 3 F 8.761822 5.442037 0.000000 4 O 4.679358 4.261872 4.816806 0.000000 5 N 5.486429 3.895809 5.647516 2.879068 0.000000 6 N 5.990884 5.207656 6.231495 3.110750 1.361758 7 N 7.678392 5.349019 5.753311 4.563744 2.200705 8 N 2.569233 5.292751 7.458462 2.797695 4.428153 9 N 9.381821 12.746944 13.234210 9.064010 10.246058 10 C 7.270505 5.867905 6.238613 4.112014 2.093921 11 C 6.636316 4.038814 5.346883 3.871996 1.351173 12 C 4.118629 3.023446 5.861543 2.437163 1.453961 13 C 4.066544 2.892463 4.902959 1.413321 2.520749 14 C 2.865327 3.021669 5.905235 2.454007 3.875571 15 C 3.734955 3.828152 5.623707 2.982966 5.096632 16 C 1.753170 4.249432 7.199126 2.957850 4.301325 17 C 1.726965 6.369799 9.580724 5.020596 5.973682 18 C 2.557587 6.385944 8.836401 4.117552 5.398170 19 C 8.220596 11.628864 12.331669 8.029172 9.245257 20 C 4.001868 7.673971 9.540251 4.795119 6.114759 21 C 4.720277 8.772181 10.904447 6.125101 7.119499 22 C 6.097723 10.000487 11.705835 7.012763 8.032284 23 C 6.793395 10.267969 11.288091 6.814352 8.075301 24 C 6.322973 9.352211 9.976090 5.648357 7.203654 25 C 5.005180 8.029019 9.032847 4.508980 6.176154 26 C 5.299566 2.384050 3.638520 2.370624 3.041448 27 C 6.463044 3.636627 2.356391 2.664254 3.696471 28 C 7.630741 4.089660 1.352377 4.052519 4.713665 29 C 7.875203 3.629376 2.360579 4.968936 5.183405 30 C 6.956578 2.352718 3.620964 4.817977 4.736593 31 C 5.636990 1.364317 4.077977 3.701314 3.700646 32 H 8.061898 6.942229 6.876913 4.832889 3.136339 33 H 6.812859 3.437904 5.178795 4.368188 2.140401 34 H 4.152181 4.801589 5.762587 0.978056 3.263905 35 H 2.854788 2.305225 6.252363 3.369436 4.137347 36 H 2.458477 7.279262 10.659565 6.083651 6.895672 37 H 4.442754 8.785520 11.434830 6.630044 7.373515 38 H 6.792285 10.863543 12.755963 8.035262 8.883363 39 H 7.147607 9.788568 9.812308 5.828791 7.524031 40 H 4.950927 7.407627 8.020286 3.654836 5.670483 41 H 6.607732 4.526817 2.592339 2.268493 3.817540 42 H 8.907078 4.516970 2.602325 6.012614 6.151827 43 H 7.391865 2.561299 4.521015 5.785975 5.460593 44 H 4.169833 2.322802 6.185251 3.374104 2.076206 45 H 3.532303 3.853974 6.798892 2.733195 2.048841 46 H 4.235416 4.669898 5.497622 2.651297 5.230573 47 H 3.475663 4.409053 6.600110 3.964541 5.997337 48 H 4.626046 3.488127 4.909875 3.385301 5.302101 6 7 8 9 10 6 N 0.000000 7 N 2.270614 0.000000 8 N 4.501546 6.504400 0.000000 9 N 9.263384 11.380479 7.655900 0.000000 10 C 1.324972 1.363696 5.806167 10.062271 0.000000 11 C 2.214173 1.325311 5.729462 11.435666 2.095124 12 C 2.450952 3.620129 3.403938 10.097329 3.491216 13 C 3.321414 4.460311 2.999477 10.061891 4.327644 14 C 4.643823 5.946742 2.488197 10.084379 5.772303 15 C 5.784031 7.004767 3.189183 10.401647 6.843898 16 C 4.757164 6.482381 1.305899 8.919467 6.035303 17 C 6.095663 8.097676 2.313747 7.779679 7.412453 18 C 5.311997 7.441162 1.386312 6.880788 6.624535 19 C 8.330003 10.501726 6.508997 1.164162 9.212004 20 C 5.705567 7.952646 2.472662 5.407081 6.940043 21 C 6.631081 8.885786 3.747231 4.842535 7.818921 22 C 7.356930 9.616229 4.894809 3.517770 8.441491 23 C 7.274692 9.506311 5.109102 2.596254 8.272702 24 C 6.437765 8.636590 4.266130 3.519038 7.441874 25 C 5.601769 7.822957 2.881995 4.844539 6.735769 26 C 4.048659 4.427877 4.461937 11.405878 4.694814 27 C 4.427229 4.564175 5.225406 11.583218 4.833464 28 C 5.513814 5.144652 6.575605 12.902778 5.682278 29 C 6.206234 5.586165 7.250147 13.992641 6.348614 30 C 5.943358 5.470884 6.726148 13.857122 6.243302 31 C 4.932734 4.909176 5.397375 12.630129 5.464225 32 H 2.103690 2.155136 6.429696 9.782011 1.081530 33 H 3.243309 2.150549 6.221379 12.375203 3.154114 34 H 3.270731 5.087053 1.954196 8.204463 4.429872 35 H 5.116923 6.167232 3.328851 10.978327 6.178630 36 H 6.965510 8.982369 3.356979 7.734319 8.264574 37 H 7.004139 9.204519 4.088017 5.644841 8.211541 38 H 8.191462 10.427655 5.852558 3.500067 9.243057 39 H 6.686277 8.783545 4.903940 3.502698 7.575826 40 H 5.177654 7.303240 2.534783 5.656628 6.292635 41 H 4.222244 4.643423 4.975573 10.783389 4.647352 42 H 7.153058 6.312612 8.322651 14.995503 7.173541 43 H 6.736936 6.127716 7.482951 14.766011 7.004788 44 H 3.278591 3.966380 4.104421 11.021029 4.132854 45 H 2.539327 4.197057 2.791134 9.265794 3.765484 46 H 5.690762 7.050892 3.014834 9.682260 6.740123 47 H 6.681536 7.987374 3.477795 10.572333 7.801147 48 H 6.127958 7.018934 4.198268 11.368837 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538528 0.000000 13 C 3.428557 1.563000 0.000000 14 C 4.839151 2.560093 1.576616 0.000000 15 C 5.956176 3.943639 2.581909 1.543014 0.000000 16 C 5.495604 2.990912 2.542425 1.510862 2.493537 17 C 7.262331 4.824109 4.852577 3.934846 4.694790 18 C 6.737209 4.423376 4.306904 3.689371 4.369494 19 C 10.471317 9.019275 8.977276 8.952016 9.299221 20 C 7.461861 5.406349 5.321575 4.954121 5.503111 21 C 8.456562 6.459702 6.574807 6.172540 6.796269 22 C 9.342508 7.540698 7.643033 7.372716 7.914757 23 C 9.348572 7.728118 7.675652 7.572581 7.967394 24 C 8.457852 6.873289 6.635811 6.622214 6.903114 25 C 7.474596 5.671460 5.377619 5.257393 5.590650 26 C 3.363869 2.533521 1.531985 2.554460 3.018171 27 C 3.809692 3.608036 2.546990 3.642143 3.686098 28 C 4.474092 4.750442 3.823141 4.789999 4.677006 29 C 4.765978 5.111044 4.369169 5.147223 5.116594 30 C 4.411337 4.417218 3.863459 4.443443 4.656199 31 C 3.710430 3.127890 2.571907 3.144872 3.635311 32 H 3.139029 4.478350 5.251093 6.676169 7.694394 33 H 1.080515 2.873731 3.640204 4.918228 5.985768 34 H 4.443449 2.675187 1.936115 2.494906 3.099452 35 H 4.939747 2.751217 2.175138 1.092536 2.158142 36 H 8.175862 5.781020 5.910839 4.970528 5.693102 37 H 8.696692 6.617881 6.869596 6.340536 7.072824 38 H 10.179488 8.404302 8.605975 8.303630 8.891798 39 H 8.706420 7.323469 6.971504 7.095124 7.244270 40 H 6.923538 5.177254 4.656754 4.632788 4.822375 41 H 4.107003 3.851914 2.742204 3.884957 3.841675 42 H 5.596874 6.158909 5.452650 6.197216 6.078763 43 H 5.043165 5.094502 4.710386 5.115789 5.366016 44 H 2.725151 1.090491 2.194181 2.822808 4.243263 45 H 3.306596 1.090151 2.184370 2.746728 4.201496 46 H 6.151231 4.253267 2.807110 2.178637 1.092118 47 H 6.900478 4.733430 3.531565 2.177876 1.093044 48 H 5.942714 4.266420 2.848818 2.183013 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.446406 0.000000 18 C 2.240309 1.373169 0.000000 19 C 7.764765 6.629245 5.716631 0.000000 20 C 3.609923 2.541668 1.473789 4.242920 0.000000 21 C 4.741000 3.035796 2.509812 3.726989 1.406706 22 C 5.999390 4.416666 3.784406 2.458905 2.431260 23 C 6.349222 5.222166 4.284547 1.432092 2.810828 24 C 5.561104 4.957521 3.775679 2.459277 2.431307 25 C 4.174548 3.775050 2.495540 3.728278 1.405994 26 C 3.890067 6.287024 5.798506 10.349570 6.808979 27 C 4.902021 7.282819 6.601815 10.591922 7.422240 28 C 6.156790 8.575259 7.955237 11.931766 8.803885 29 C 6.608670 9.034971 8.602130 12.981925 9.601796 30 C 5.900644 8.260357 8.009422 12.795555 9.144548 31 C 4.557397 6.897467 6.654177 11.548250 7.812122 32 H 6.822982 8.019306 7.142768 9.024670 7.250765 33 H 5.772608 7.666808 7.278222 11.380597 8.150584 34 H 2.459474 4.225190 3.209800 7.142202 3.818295 35 H 2.123049 4.279515 4.347250 9.832313 5.720019 36 H 3.504695 1.079770 2.215541 6.623688 2.944448 37 H 4.848813 2.746657 2.735137 4.591142 2.165554 38 H 6.886635 5.077944 4.656947 2.680851 3.413628 39 H 6.200626 5.896187 4.644268 2.681838 3.413678 40 H 3.795722 4.047595 2.696848 4.600450 2.155027 41 H 4.923853 7.186480 6.330232 9.835310 6.964614 42 H 7.672010 10.100506 9.677758 14.000369 10.671709 43 H 6.542694 8.816927 8.707216 13.686198 9.917312 44 H 3.393923 5.164742 5.034717 9.926240 6.159442 45 H 2.577722 3.965146 3.575642 8.174501 4.520861 46 H 2.783326 4.825954 4.218829 8.617138 5.117244 47 H 2.696900 4.495483 4.407557 9.460997 5.596243 48 H 3.447956 5.727357 5.426847 10.282153 6.553392 21 22 23 24 25 21 C 0.000000 22 C 1.387791 0.000000 23 C 2.418016 1.406210 0.000000 24 C 2.794670 2.431690 1.405098 0.000000 25 C 2.419598 2.795073 2.418285 1.388969 0.000000 26 C 8.089669 9.133394 9.086997 7.970474 6.756615 27 C 8.761921 9.673092 9.427564 8.197999 7.109350 28 C 10.146826 11.059251 10.790555 9.539587 8.474201 29 C 10.908478 11.920417 11.778191 10.581834 9.435224 30 C 10.385806 11.497084 11.517483 10.415657 9.180644 31 C 9.028162 10.162214 10.242713 9.192541 7.926672 32 H 8.040926 8.498576 8.225676 7.447197 6.929227 33 H 9.169576 10.140673 10.207250 9.302575 8.239488 34 H 5.154958 6.047789 5.889186 4.762255 3.570433 35 H 6.827604 8.099590 8.429622 7.566628 6.188536 36 H 2.935785 4.260185 5.288685 5.300199 4.301266 37 H 1.084492 2.134395 3.394911 3.878938 3.407770 38 H 2.148830 1.084286 2.161678 3.414012 3.879336 39 H 3.879074 3.414276 2.160707 1.084410 2.149894 40 H 3.401379 3.878372 3.399848 2.143795 1.083316 41 H 8.321737 9.118591 8.741718 7.460317 6.472949 42 H 11.985311 12.986665 12.816009 11.599245 10.474062 43 H 11.112125 12.275659 12.379402 11.323644 10.055905 44 H 7.134392 8.294680 8.605084 7.818564 6.578353 45 H 5.473810 6.573452 6.865580 6.133914 4.941153 46 H 6.475801 7.465807 7.348447 6.188875 4.956785 47 H 6.794359 7.953565 8.114237 7.148477 5.834407 48 H 7.861202 8.967495 8.972323 7.857388 6.572290 26 27 28 29 30 26 C 0.000000 27 C 1.399520 0.000000 28 C 2.414944 1.389179 0.000000 29 C 2.837244 2.436716 1.388839 0.000000 30 C 2.453037 2.794271 2.386752 1.394474 0.000000 31 C 1.399322 2.384127 2.725636 2.400090 1.388015 32 H 5.660531 5.659095 6.480889 7.237883 7.239905 33 H 3.228304 3.774620 4.191631 4.174339 3.675807 34 H 3.210976 3.628099 5.015804 5.902141 5.658212 35 H 2.778698 4.058360 5.016611 5.076406 4.122099 36 H 7.340169 8.358099 9.645196 10.074046 9.254778 37 H 8.395515 9.207899 10.579230 11.227612 10.581159 38 H 10.112976 10.698287 12.086670 12.918353 12.448779 39 H 8.188531 8.231932 9.520711 10.655444 10.630701 40 H 5.934146 6.170532 7.513370 8.523824 8.361409 41 H 2.152058 1.081697 2.148073 3.409410 3.875821 42 H 3.920787 3.412311 2.150886 1.083763 2.167895 43 H 3.419111 3.877698 3.384875 2.167888 1.084004 44 H 2.758810 4.014574 4.956370 5.015409 4.076300 45 H 3.476194 4.509047 5.736314 6.161969 5.454017 46 H 3.342954 3.675245 4.753836 5.458907 5.240563 47 H 4.027640 4.748556 5.659581 5.981183 5.425590 48 H 2.688008 3.215605 3.950223 4.257662 3.867167 31 32 33 34 35 31 C 0.000000 32 H 6.499252 0.000000 33 H 3.162746 4.168764 0.000000 34 H 4.453566 5.059795 5.024893 0.000000 35 H 2.850458 7.157596 4.812833 3.496430 0.000000 36 H 7.894366 8.823707 8.583277 5.266566 5.222837 37 H 9.201198 8.499624 9.342427 5.687032 6.843369 38 H 11.098073 9.259372 10.979512 7.072396 8.968325 39 H 9.483657 7.492092 9.578985 5.040829 8.101920 40 H 7.166005 6.550116 7.653717 2.778061 5.646788 41 H 3.373437 5.330069 4.334537 3.191563 4.540227 42 H 3.394369 8.018538 4.939036 6.955516 6.082897 43 H 2.138516 8.022651 4.160168 6.578147 4.592364 44 H 2.827096 5.171561 2.682175 3.654505 2.569576 45 H 4.122622 4.617991 3.791649 2.566392 3.037221 46 H 4.264913 7.483922 6.334590 2.681816 3.066758 47 H 4.447741 8.650248 6.895747 3.908346 2.516353 48 H 3.084010 7.940512 5.816991 3.772687 2.478486 36 37 38 39 40 36 H 0.000000 37 H 2.312427 0.000000 38 H 4.717939 2.457689 0.000000 39 H 6.314273 4.963313 4.310003 0.000000 40 H 4.774996 4.305074 4.962644 2.472482 0.000000 41 H 8.262966 8.877875 10.165564 7.392128 5.488718 42 H 11.135565 12.310035 13.989940 11.632040 9.542653 43 H 9.762124 11.224418 13.196030 11.591264 9.278802 44 H 6.055063 7.151705 9.104918 8.328039 6.130700 45 H 4.870269 5.584169 7.395470 6.696389 4.619466 46 H 5.836179 6.909547 8.489277 6.414521 4.081795 47 H 5.385551 6.977835 8.880066 7.567978 5.183259 48 H 6.722074 8.139110 9.954884 8.122930 5.738777 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959364 2.527800 0.000000 44 H 4.501578 6.015897 4.551794 0.000000 45 H 4.589167 7.220924 6.102544 1.771069 0.000000 46 H 3.520892 6.411764 6.072502 4.786690 4.434775 47 H 4.920660 6.893499 6.002464 4.923343 4.846093 48 H 3.580482 5.152511 4.560160 4.434828 4.760516 46 47 48 46 H 0.000000 47 H 1.774825 0.000000 48 H 1.774273 1.770275 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): 0.2270654 0.0712601 0.0648032 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 3103.1806940985 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000260 -0.000170 0.000211 Rot= 1.000000 0.000007 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3672 3607. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3689 3499. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140145 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 -0.000011082 -0.000013287 0.000000084 2 9 -0.000002277 0.000006931 -0.000008280 3 9 0.000009184 -0.000002998 -0.000008184 4 8 -0.000004603 0.000002672 -0.000032485 5 7 -0.000003206 0.000012998 0.000003080 6 7 0.000010647 -0.000005348 -0.000001324 7 7 0.000009906 0.000002356 -0.000003284 8 7 -0.000026607 0.000000865 -0.000005334 9 7 -0.000007394 0.000011257 -0.000007337 10 6 -0.000014276 -0.000005149 -0.000002050 11 6 0.000001494 -0.000014506 0.000018078 12 6 0.000001954 -0.000019612 0.000000442 13 6 -0.000018904 0.000009364 -0.000001234 14 6 0.000012742 0.000005077 0.000008379 15 6 -0.000002169 0.000009837 0.000009339 16 6 0.000055344 -0.000006010 0.000003745 17 6 0.000001206 0.000015696 -0.000004922 18 6 0.000006568 -0.000009485 0.000006536 19 6 0.000012693 -0.000028771 0.000009478 20 6 0.000003245 -0.000000548 -0.000006206 21 6 0.000006002 -0.000005437 -0.000016020 22 6 0.000012029 -0.000002488 -0.000014102 23 6 -0.000004329 0.000007632 0.000001741 24 6 -0.000008231 0.000001878 0.000009723 25 6 -0.000017372 0.000006252 0.000009540 26 6 0.000006938 -0.000008976 0.000005705 27 6 0.000003922 -0.000002800 -0.000002663 28 6 -0.000022708 0.000004075 0.000016447 29 6 0.000013341 -0.000001727 -0.000004358 30 6 0.000003751 -0.000003311 0.000005354 31 6 -0.000007695 -0.000000213 0.000009242 32 1 0.000006680 0.000001501 -0.000000163 33 1 -0.000002192 0.000005468 -0.000005763 34 1 -0.000012820 0.000005552 0.000008525 35 1 -0.000000829 0.000013574 -0.000004589 36 1 -0.000003194 0.000003857 0.000007463 37 1 -0.000006877 0.000002019 0.000002836 38 1 0.000002385 -0.000002759 0.000004407 39 1 0.000002214 -0.000003125 -0.000000031 40 1 -0.000000766 0.000000467 -0.000007340 41 1 0.000002128 -0.000001118 0.000000458 42 1 -0.000001594 0.000002360 -0.000002556 43 1 -0.000004938 0.000004726 -0.000001569 44 1 0.000000575 0.000009538 -0.000008203 45 1 0.000005485 -0.000000635 0.000010048 46 1 0.000005715 -0.000003071 0.000002372 47 1 -0.000010782 -0.000008505 0.000002306 48 1 -0.000001307 0.000003926 -0.000007332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055344 RMS 0.000009887 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 0.000026240 RMS 0.000006574 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.67D-07 DEPred=-1.71D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 3.03D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00222 0.00230 0.00370 0.00599 0.00828 Eigenvalues --- 0.00901 0.01067 0.01204 0.01511 0.01563 Eigenvalues --- 0.01738 0.01804 0.01904 0.02001 0.02021 Eigenvalues --- 0.02084 0.02093 0.02116 0.02127 0.02129 Eigenvalues --- 0.02129 0.02157 0.02158 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02210 0.02219 0.02225 Eigenvalues --- 0.02291 0.02400 0.02436 0.02487 0.02904 Eigenvalues --- 0.04202 0.04328 0.04476 0.05065 0.05386 Eigenvalues --- 0.05515 0.05556 0.05913 0.06280 0.06563 Eigenvalues --- 0.07104 0.08237 0.08380 0.09675 0.12723 Eigenvalues --- 0.15548 0.15755 0.15982 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16022 0.16087 0.17135 0.17749 Eigenvalues --- 0.18320 0.19088 0.20043 0.21838 0.22098 Eigenvalues --- 0.22130 0.22520 0.22997 0.23297 0.23656 Eigenvalues --- 0.23962 0.24319 0.24533 0.24747 0.24963 Eigenvalues --- 0.25005 0.25013 0.25087 0.25380 0.25782 Eigenvalues --- 0.26636 0.28086 0.28244 0.28641 0.29189 Eigenvalues --- 0.30024 0.31549 0.32253 0.34332 0.34453 Eigenvalues --- 0.34527 0.34611 0.34884 0.34961 0.35185 Eigenvalues --- 0.35347 0.35385 0.35402 0.35450 0.35482 Eigenvalues --- 0.35582 0.35721 0.35813 0.35933 0.36080 Eigenvalues --- 0.37045 0.38140 0.40680 0.41166 0.41864 Eigenvalues --- 0.42415 0.42484 0.44775 0.45087 0.45673 Eigenvalues --- 0.45788 0.46090 0.46250 0.46371 0.46993 Eigenvalues --- 0.47217 0.47560 0.47990 0.49245 0.50726 Eigenvalues --- 0.51240 0.52082 0.52718 0.53852 0.58363 Eigenvalues --- 0.61783 0.63756 1.25584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.43233398D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84597 0.05903 0.04281 0.02871 0.02349 Iteration 1 RMS(Cart)= 0.00054568 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31301 0.00001 0.00001 0.00004 0.00005 3.31306 R2 3.26349 -0.00001 0.00001 -0.00005 -0.00004 3.26345 R3 2.57818 0.00000 0.00001 -0.00002 -0.00002 2.57817 R4 2.55562 0.00001 -0.00002 0.00007 0.00005 2.55567 R5 2.67079 -0.00002 -0.00003 0.00002 -0.00001 2.67078 R6 1.84826 0.00001 0.00002 -0.00004 -0.00002 1.84824 R7 2.57335 0.00000 0.00000 0.00001 0.00002 2.57336 R8 2.55335 -0.00001 0.00001 -0.00004 -0.00004 2.55331 R9 2.74759 0.00000 -0.00002 0.00005 0.00003 2.74761 R10 2.50383 0.00000 0.00000 -0.00001 -0.00001 2.50382 R11 2.57701 0.00000 -0.00001 0.00003 0.00002 2.57703 R12 2.50448 0.00000 -0.00001 0.00004 0.00003 2.50450 R13 2.46779 -0.00002 -0.00001 -0.00001 -0.00003 2.46777 R14 2.61975 0.00000 0.00000 0.00001 0.00001 2.61976 R15 2.19995 -0.00001 -0.00001 0.00001 0.00000 2.19995 R16 2.04379 0.00000 0.00001 0.00000 0.00001 2.04380 R17 2.04188 0.00001 0.00001 0.00001 0.00001 2.04189 R18 2.95364 0.00000 0.00000 0.00001 0.00001 2.95365 R19 2.06073 0.00001 0.00001 -0.00001 0.00000 2.06073 R20 2.06009 0.00001 0.00001 0.00000 0.00001 2.06010 R21 2.97937 -0.00002 -0.00003 -0.00003 -0.00006 2.97931 R22 2.89503 -0.00001 0.00000 -0.00004 -0.00004 2.89499 R23 2.91587 0.00000 0.00001 -0.00003 -0.00002 2.91586 R24 2.85512 0.00000 0.00000 0.00001 0.00001 2.85513 R25 2.06459 0.00001 0.00001 0.00000 0.00001 2.06461 R26 2.06380 0.00001 0.00001 0.00000 0.00001 2.06382 R27 2.06555 0.00001 0.00001 0.00001 0.00002 2.06558 R28 2.06416 0.00001 0.00001 -0.00001 0.00000 2.06416 R29 2.59491 0.00000 0.00000 0.00001 0.00001 2.59492 R30 2.04047 0.00001 0.00001 0.00000 0.00001 2.04048 R31 2.78506 -0.00001 -0.00001 -0.00001 -0.00001 2.78505 R32 2.70626 0.00001 0.00001 0.00000 0.00002 2.70628 R33 2.65829 -0.00001 -0.00001 0.00000 -0.00001 2.65828 R34 2.65694 -0.00002 -0.00001 -0.00002 -0.00003 2.65691 R35 2.62255 0.00001 0.00000 0.00003 0.00003 2.62257 R36 2.04939 0.00001 0.00001 0.00000 0.00001 2.04940 R37 2.65735 -0.00001 0.00000 -0.00002 -0.00003 2.65733 R38 2.04900 0.00000 0.00001 -0.00001 0.00000 2.04900 R39 2.65525 -0.00001 -0.00001 0.00000 -0.00001 2.65524 R40 2.62477 0.00001 0.00000 0.00002 0.00002 2.62479 R41 2.04924 0.00000 0.00001 -0.00001 -0.00001 2.04923 R42 2.04717 0.00001 0.00001 0.00000 0.00001 2.04718 R43 2.64471 0.00000 0.00000 0.00001 0.00001 2.64472 R44 2.64433 0.00001 0.00001 0.00000 0.00001 2.64435 R45 2.62517 -0.00001 0.00000 -0.00003 -0.00003 2.62514 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62452 -0.00001 0.00000 -0.00001 -0.00001 2.62451 R48 2.63517 0.00001 0.00001 0.00000 0.00001 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62297 0.00000 0.00000 0.00002 0.00002 2.62299 R51 2.04847 0.00001 0.00001 0.00000 0.00001 2.04848 A1 1.55905 0.00000 0.00000 0.00000 0.00000 1.55905 A2 1.86228 -0.00003 -0.00003 -0.00007 -0.00010 1.86217 A3 1.90944 0.00000 -0.00001 0.00001 0.00000 1.90944 A4 2.11164 0.00000 0.00000 -0.00001 -0.00001 2.11163 A5 2.26193 0.00000 0.00001 0.00000 0.00001 2.26194 A6 1.78713 0.00000 0.00001 -0.00001 0.00000 1.78712 A7 1.78643 0.00000 0.00001 -0.00003 -0.00002 1.78641 A8 1.96533 0.00001 0.00001 0.00001 0.00002 1.96535 A9 2.01118 0.00000 -0.00001 0.00002 0.00001 2.01119 A10 2.12171 0.00000 0.00001 0.00002 0.00002 2.12173 A11 2.15027 -0.00001 0.00000 -0.00003 -0.00003 2.15024 A12 1.93060 0.00000 0.00000 0.00002 0.00001 1.93061 A13 2.14587 0.00000 0.00002 -0.00005 -0.00002 2.14584 A14 2.20667 0.00000 -0.00002 0.00003 0.00001 2.20668 A15 1.97732 0.00001 -0.00001 0.00005 0.00004 1.97735 A16 1.89410 -0.00001 0.00002 -0.00010 -0.00008 1.89402 A17 1.85712 -0.00001 -0.00002 -0.00002 -0.00004 1.85708 A18 1.92498 0.00000 0.00001 -0.00002 -0.00001 1.92498 A19 1.91192 0.00000 -0.00001 0.00004 0.00004 1.91196 A20 1.89575 0.00000 0.00001 0.00005 0.00005 1.89580 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A22 1.92338 0.00000 -0.00002 -0.00006 -0.00008 1.92331 A23 1.86975 -0.00001 -0.00002 -0.00012 -0.00014 1.86961 A24 1.90688 -0.00001 0.00001 -0.00003 -0.00002 1.90686 A25 1.91783 0.00001 0.00003 0.00009 0.00011 1.91794 A26 1.92877 0.00001 0.00001 0.00011 0.00012 1.92889 A27 1.94968 0.00000 -0.00001 0.00003 0.00003 1.94970 A28 1.93466 0.00000 0.00001 0.00001 0.00001 1.93468 A29 1.88108 -0.00001 0.00000 -0.00006 -0.00006 1.88102 A30 1.91062 -0.00001 -0.00003 0.00000 -0.00002 1.91060 A31 1.89782 0.00000 0.00001 0.00003 0.00003 1.89785 A32 1.88841 0.00001 0.00003 -0.00001 0.00001 1.88842 A33 1.92623 0.00000 -0.00003 0.00004 0.00001 1.92624 A34 1.92422 0.00000 0.00002 -0.00001 0.00001 1.92423 A35 1.93208 0.00000 0.00002 -0.00004 -0.00003 1.93205 A36 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A37 1.89596 0.00000 -0.00001 0.00002 0.00001 1.89597 A38 1.88853 0.00000 0.00001 -0.00001 -0.00001 1.88852 A39 1.98003 0.00000 0.00000 -0.00001 -0.00002 1.98001 A40 2.13968 -0.00002 0.00001 -0.00016 -0.00015 2.13953 A41 2.16312 0.00002 -0.00001 0.00017 0.00016 2.16328 A42 1.93135 0.00000 -0.00001 0.00003 0.00002 1.93137 A43 2.10404 0.00000 0.00002 -0.00004 -0.00003 2.10401 A44 2.24755 0.00000 -0.00001 0.00002 0.00001 2.24756 A45 1.98893 0.00000 0.00000 -0.00002 -0.00002 1.98891 A46 2.08791 0.00000 -0.00001 0.00002 0.00001 2.08792 A47 2.20627 0.00000 0.00001 0.00001 0.00001 2.20628 A48 2.11544 0.00000 0.00000 0.00001 0.00002 2.11545 A49 2.09627 0.00000 0.00000 0.00001 0.00001 2.09628 A50 2.07148 -0.00001 0.00000 -0.00003 -0.00003 2.07145 A51 2.11045 0.00000 0.00000 0.00001 0.00001 2.11046 A52 2.09785 0.00000 -0.00001 0.00001 0.00000 2.09785 A53 2.07475 0.00000 0.00001 -0.00002 -0.00001 2.07474 A54 2.09200 0.00001 0.00001 0.00000 0.00001 2.09201 A55 2.09865 0.00000 0.00001 0.00000 0.00000 2.09865 A56 2.09251 -0.00001 -0.00001 0.00000 -0.00002 2.09249 A57 2.09556 0.00001 0.00001 0.00000 0.00001 2.09557 A58 2.09745 0.00000 0.00001 0.00000 0.00001 2.09746 A59 2.09017 -0.00001 -0.00002 -0.00001 -0.00002 2.09015 A60 2.09231 0.00001 0.00001 -0.00001 0.00001 2.09231 A61 2.09239 -0.00001 -0.00002 0.00001 -0.00001 2.09238 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09849 A63 2.10993 0.00000 -0.00001 0.00002 0.00002 2.10995 A64 2.08329 0.00000 0.00000 -0.00001 -0.00002 2.08327 A65 2.08993 0.00000 0.00001 -0.00001 0.00000 2.08993 A66 2.10452 -0.00003 -0.00001 -0.00009 -0.00010 2.10442 A67 2.13968 0.00003 0.00000 0.00009 0.00009 2.13977 A68 2.03892 0.00000 0.00000 0.00000 0.00000 2.03892 A69 2.09419 0.00000 0.00000 0.00001 0.00001 2.09419 A70 2.09012 0.00000 -0.00001 0.00002 0.00002 2.09013 A71 2.09888 0.00000 0.00001 -0.00003 -0.00002 2.09886 A72 2.06851 0.00000 0.00001 -0.00002 -0.00001 2.06850 A73 2.07492 0.00000 -0.00001 0.00000 0.00000 2.07492 A74 2.13976 0.00001 0.00000 0.00002 0.00002 2.13977 A75 2.06086 0.00000 0.00000 -0.00002 -0.00002 2.06084 A76 2.10121 0.00000 0.00000 0.00003 0.00003 2.10123 A77 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12111 A78 2.08065 0.00001 0.00000 0.00002 0.00003 2.08068 A79 2.12076 0.00000 0.00001 -0.00003 -0.00002 2.12074 A80 2.08177 0.00000 -0.00001 0.00000 0.00000 2.08177 A81 2.08087 0.00002 0.00001 0.00005 0.00006 2.08093 A82 2.05032 -0.00001 0.00000 -0.00003 -0.00003 2.05029 A83 2.15199 -0.00001 0.00000 -0.00002 -0.00003 2.15196 A84 3.14105 0.00000 0.00000 -0.00002 -0.00002 3.14103 A85 3.14262 -0.00002 -0.00013 -0.00013 -0.00026 3.14236 D1 0.00073 0.00001 0.00001 0.00021 0.00022 0.00095 D2 3.11476 0.00000 0.00003 -0.00004 -0.00001 3.11475 D3 0.00634 -0.00001 0.00000 -0.00021 -0.00021 0.00613 D4 -3.11350 0.00000 0.00001 -0.00018 -0.00017 -3.11367 D5 1.26383 -0.00001 -0.00010 -0.00011 -0.00022 1.26361 D6 -0.83789 0.00000 -0.00010 -0.00004 -0.00015 -0.83804 D7 -2.93700 0.00000 -0.00009 -0.00007 -0.00016 -2.93716 D8 0.00045 0.00000 0.00001 0.00003 0.00004 0.00049 D9 3.12369 0.00000 -0.00004 -0.00003 -0.00007 3.12362 D10 -0.00128 0.00000 -0.00001 -0.00001 -0.00002 -0.00129 D11 -3.13282 0.00000 -0.00004 0.00008 0.00004 -3.13277 D12 -3.12245 0.00000 0.00005 0.00006 0.00011 -3.12234 D13 0.02919 0.00000 0.00002 0.00015 0.00017 0.02936 D14 -1.54628 0.00000 -0.00016 0.00045 0.00029 -1.54599 D15 2.59272 0.00000 -0.00018 0.00052 0.00033 2.59306 D16 0.55556 0.00000 -0.00019 0.00052 0.00033 0.55589 D17 1.57285 0.00000 -0.00023 0.00038 0.00015 1.57300 D18 -0.57133 0.00000 -0.00025 0.00044 0.00019 -0.57114 D19 -2.60850 0.00000 -0.00026 0.00045 0.00019 -2.60831 D20 0.00051 0.00000 -0.00001 -0.00005 -0.00006 0.00046 D21 3.13443 0.00000 -0.00001 0.00000 -0.00002 3.13442 D22 -0.00125 0.00000 0.00000 0.00005 0.00005 -0.00120 D23 -3.13503 0.00000 0.00001 0.00000 0.00001 -3.13502 D24 0.00147 0.00000 0.00000 -0.00002 -0.00002 0.00145 D25 3.13257 0.00000 0.00004 -0.00011 -0.00008 3.13250 D26 -0.00762 -0.00001 -0.00001 -0.00016 -0.00016 -0.00778 D27 -3.12122 0.00000 -0.00004 0.00011 0.00007 -3.12115 D28 0.01282 0.00000 0.00000 -0.00001 0.00000 0.01282 D29 -3.14133 0.00000 -0.00001 0.00006 0.00005 -3.14128 D30 0.93330 0.00000 -0.00011 0.00001 -0.00010 0.93319 D31 3.04498 -0.00001 -0.00013 -0.00008 -0.00020 3.04478 D32 -1.11937 0.00001 -0.00010 0.00010 0.00000 -1.11937 D33 3.06030 0.00000 -0.00008 -0.00010 -0.00018 3.06012 D34 -1.11119 -0.00001 -0.00010 -0.00019 -0.00029 -1.11148 D35 1.00764 0.00000 -0.00007 -0.00001 -0.00008 1.00756 D36 -1.13715 0.00000 -0.00007 -0.00003 -0.00010 -1.13725 D37 0.97454 -0.00001 -0.00009 -0.00011 -0.00020 0.97434 D38 3.09337 0.00001 -0.00006 0.00006 0.00001 3.09338 D39 -1.05923 0.00001 0.00005 -0.00013 -0.00008 -1.05931 D40 1.07668 0.00000 0.00002 -0.00010 -0.00008 1.07660 D41 3.14022 0.00000 0.00005 -0.00015 -0.00009 3.14012 D42 3.11613 0.00001 0.00006 -0.00008 -0.00002 3.11611 D43 -1.03114 0.00000 0.00003 -0.00005 -0.00002 -1.03116 D44 1.03240 0.00001 0.00006 -0.00010 -0.00004 1.03236 D45 1.00394 -0.00001 0.00002 -0.00025 -0.00023 1.00371 D46 3.13985 -0.00001 -0.00001 -0.00021 -0.00023 3.13962 D47 -1.07979 -0.00001 0.00002 -0.00026 -0.00024 -1.08004 D48 -0.00977 0.00000 -0.00003 -0.00011 -0.00014 -0.00991 D49 -3.13856 -0.00001 -0.00004 -0.00006 -0.00010 -3.13866 D50 2.07207 0.00000 -0.00004 -0.00012 -0.00016 2.07191 D51 -1.05671 0.00000 -0.00005 -0.00007 -0.00012 -1.05683 D52 -2.10544 0.00000 0.00000 -0.00003 -0.00003 -2.10547 D53 1.04896 0.00000 -0.00001 0.00002 0.00001 1.04897 D54 1.01004 0.00000 -0.00002 -0.00016 -0.00018 1.00986 D55 3.10452 0.00000 -0.00003 -0.00014 -0.00017 3.10434 D56 -1.08961 0.00000 0.00000 -0.00019 -0.00019 -1.08980 D57 -1.13958 0.00000 0.00000 -0.00019 -0.00020 -1.13978 D58 0.95489 0.00000 -0.00002 -0.00017 -0.00019 0.95470 D59 3.04395 0.00000 0.00002 -0.00022 -0.00021 3.04375 D60 3.08385 0.00000 -0.00002 -0.00020 -0.00022 3.08363 D61 -1.10485 0.00000 -0.00004 -0.00018 -0.00021 -1.10507 D62 0.98421 0.00000 0.00000 -0.00023 -0.00023 0.98398 D63 2.35877 0.00000 0.00000 0.00052 0.00052 2.35929 D64 -0.81331 0.00000 0.00003 0.00024 0.00027 -0.81304 D65 -1.76593 0.00000 -0.00002 0.00057 0.00055 -1.76538 D66 1.34517 0.00000 0.00001 0.00029 0.00030 1.34547 D67 0.29968 0.00000 -0.00001 0.00060 0.00058 0.30026 D68 -2.87240 0.00000 0.00002 0.00031 0.00033 -2.87207 D69 -0.01199 0.00001 0.00000 0.00017 0.00017 -0.01182 D70 -3.14002 0.00001 0.00001 0.00009 0.00011 -3.13992 D71 3.10557 0.00000 -0.00002 0.00014 0.00012 3.10569 D72 -0.02246 0.00000 -0.00001 0.00007 0.00006 -0.02240 D73 2.88059 0.00000 -0.00009 0.00050 0.00042 2.88100 D74 -0.26310 0.00000 -0.00009 0.00051 0.00042 -0.26268 D75 -0.27526 0.00000 -0.00010 0.00058 0.00048 -0.27478 D76 2.86424 0.00000 -0.00011 0.00059 0.00048 2.86472 D77 3.12982 0.00000 -0.00002 0.00006 0.00004 3.12986 D78 -0.02971 0.00000 -0.00003 0.00010 0.00007 -0.02964 D79 -0.00971 0.00000 -0.00001 0.00005 0.00004 -0.00967 D80 3.11395 0.00000 -0.00003 0.00009 0.00007 3.11402 D81 -3.13286 0.00000 0.00002 -0.00006 -0.00004 -3.13290 D82 0.00029 0.00000 0.00003 -0.00006 -0.00003 0.00026 D83 0.00670 0.00000 0.00001 -0.00005 -0.00004 0.00666 D84 3.13984 0.00000 0.00002 -0.00005 -0.00003 3.13982 D85 0.00607 0.00000 0.00000 -0.00002 -0.00002 0.00606 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11782 0.00000 0.00001 -0.00006 -0.00004 -3.11786 D88 0.01470 0.00000 0.00002 -0.00004 -0.00003 0.01467 D89 3.13922 0.00000 0.00002 -0.00004 -0.00002 3.13920 D90 0.00071 0.00000 0.00001 -0.00003 -0.00001 0.00069 D91 0.00667 0.00000 0.00002 -0.00005 -0.00003 0.00664 D92 -3.13184 0.00000 0.00001 -0.00004 -0.00003 -3.13187 D93 3.14100 0.00000 -0.00002 0.00004 0.00002 3.14102 D94 0.00278 0.00000 -0.00002 0.00003 0.00001 0.00279 D95 -0.00367 0.00000 -0.00001 0.00003 0.00001 -0.00366 D96 3.14129 0.00000 -0.00001 0.00002 0.00000 3.14130 D97 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D98 -3.13321 0.00000 -0.00001 0.00001 0.00000 -3.13321 D99 3.13811 0.00000 0.00000 0.00002 0.00002 3.13813 D100 0.00500 0.00000 -0.00001 0.00002 0.00001 0.00500 D101 -3.12964 0.00000 -0.00001 0.00005 0.00004 -3.12960 D102 0.01165 0.00000 -0.00004 0.00009 0.00005 0.01171 D103 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00014 D104 3.14115 0.00000 -0.00003 0.00005 0.00002 3.14117 D105 -0.00958 0.00000 0.00000 -0.00005 -0.00005 -0.00963 D106 3.13006 0.00000 0.00000 -0.00002 -0.00002 3.13003 D107 -3.13882 0.00000 -0.00001 0.00000 -0.00001 -3.13883 D108 0.00082 0.00000 -0.00001 0.00003 0.00001 0.00084 D109 3.14118 0.00000 0.00000 -0.00003 -0.00003 3.14116 D110 -0.00062 0.00000 0.00002 -0.00003 -0.00002 -0.00064 D111 -0.00011 0.00000 0.00003 -0.00007 -0.00004 -0.00015 D112 3.14127 0.00000 0.00005 -0.00008 -0.00003 3.14124 D113 -3.14109 0.00000 -0.00001 0.00003 0.00002 -3.14107 D114 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D115 0.00072 0.00000 -0.00002 0.00003 0.00001 0.00072 D116 -3.14118 0.00000 -0.00001 0.00002 0.00001 -3.14117 D117 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D118 -3.14096 0.00000 0.00002 -0.00001 0.00001 -3.14096 D119 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13894 0.00000 0.00000 -0.00001 0.00000 3.13894 D122 -0.00073 0.00000 0.00001 -0.00003 -0.00003 -0.00076 D123 -0.00332 0.00000 0.00000 0.00001 0.00001 -0.00331 D124 3.14020 0.00000 0.00000 -0.00002 -0.00002 3.14018 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002940 0.000006 NO RMS Displacement 0.000546 0.000004 NO Predicted change in Energy=-3.816409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978162 7.975539 6.704541 2 9 0 -1.998440 10.821347 2.785227 3 9 0 2.382082 9.349334 -0.088840 4 8 0 1.104180 8.428864 4.462815 5 7 0 1.121579 11.240718 5.081048 6 7 0 2.154576 10.965630 5.924642 7 7 0 2.676681 12.711755 4.570323 8 7 0 -0.489563 7.369394 6.503519 9 7 0 3.758204 4.170732 12.011541 10 6 0 3.055419 11.872687 5.576411 11 6 0 1.456012 12.280843 4.286120 12 6 0 -0.097549 10.448833 5.107286 13 6 0 -0.043507 9.199686 4.169368 14 6 0 -1.346506 8.336757 4.377140 15 6 0 -1.368791 7.104176 3.449178 16 6 0 -1.470377 7.887404 5.814311 17 6 0 -2.190706 7.267030 8.068458 18 6 0 -0.869653 7.017036 7.789308 19 6 0 2.975760 4.655031 11.298441 20 6 0 0.119198 6.417333 8.702854 21 6 0 -0.123682 6.332413 10.085823 22 6 0 0.805689 5.754002 10.938883 23 6 0 2.012366 5.250145 10.421729 24 6 0 2.270212 5.336308 9.043187 25 6 0 1.331229 5.914102 8.198359 26 6 0 0.075982 9.648773 2.709588 27 6 0 1.189994 9.288516 1.942864 28 6 0 1.292691 9.714379 0.624579 29 6 0 0.322285 10.497873 0.013593 30 6 0 -0.793640 10.865046 0.764901 31 6 0 -0.893565 10.438950 2.082121 32 1 0 4.015846 11.935255 6.069747 33 1 0 0.790174 12.686666 3.538125 34 1 0 0.936702 7.991156 5.321266 35 1 0 -2.206107 8.968752 4.141943 36 1 0 -2.741356 7.060457 8.974011 37 1 0 -1.039063 6.735853 10.504684 38 1 0 0.608394 5.696814 12.003533 39 1 0 3.200197 4.948668 8.642187 40 1 0 1.528921 5.972346 7.134822 41 1 0 1.968665 8.678662 2.380846 42 1 0 0.438764 10.809766 -1.017767 43 1 0 -1.584648 11.474832 0.343546 44 1 0 -0.934311 11.091985 4.832768 45 1 0 -0.231799 10.124473 6.139378 46 1 0 -0.487490 6.482637 3.621615 47 1 0 -2.262117 6.503650 3.639203 48 1 0 -1.380130 7.410403 2.400736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941609 0.000000 3 F 8.761823 5.442064 0.000000 4 O 4.679355 4.261986 4.816415 0.000000 5 N 5.486802 3.896304 5.647472 2.879068 0.000000 6 N 5.991150 5.208098 6.231062 3.110538 1.361766 7 N 7.678795 5.349483 5.753300 4.563712 2.200712 8 N 2.569230 5.293240 7.458264 2.797672 4.427906 9 N 9.381867 12.747333 13.233701 9.064149 10.245400 10 C 7.270800 5.868349 6.238249 4.111853 2.093921 11 C 6.636739 4.039313 5.347113 3.872046 1.351154 12 C 4.119021 3.023924 5.861501 2.437165 1.453975 13 C 4.066674 2.892645 4.902877 1.413317 2.520793 14 C 2.865236 3.021984 5.905307 2.453913 3.875554 15 C 3.734533 3.828139 5.623820 2.982925 5.096657 16 C 1.753195 4.249967 7.199019 2.957713 4.301235 17 C 1.726946 6.370453 9.580599 5.020637 5.973780 18 C 2.557588 6.386531 8.836210 4.117625 5.398070 19 C 8.220637 11.629314 12.331225 8.029347 9.244741 20 C 4.001862 7.674506 9.539976 4.795246 6.114514 21 C 4.720274 8.772910 10.904331 6.125437 7.119684 22 C 6.097738 10.001162 11.705644 7.013092 8.032314 23 C 6.793426 10.268448 11.287697 6.814523 8.074859 24 C 6.322993 9.352492 9.975510 5.648305 7.202774 25 C 5.005184 8.029306 9.032319 4.508866 6.175307 26 C 5.299732 2.384089 3.638538 2.370479 3.041609 27 C 6.463049 3.636655 2.356394 2.663929 3.696481 28 C 7.630838 4.089660 1.352404 4.052177 4.713715 29 C 7.875526 3.629374 2.360593 4.968675 5.183608 30 C 6.957062 2.352694 3.620975 4.817807 4.736910 31 C 5.637438 1.364307 4.078014 3.701234 3.700973 32 H 8.062163 6.942658 6.876362 4.832681 3.136350 33 H 6.813316 3.438407 5.179462 4.368355 2.140376 34 H 4.152090 4.801723 5.762206 0.978048 3.263669 35 H 2.854724 2.305626 6.252667 3.369338 4.137298 36 H 2.458444 7.279922 10.659448 6.083714 6.895796 37 H 4.442748 8.786449 11.434914 6.630533 7.374144 38 H 6.792296 10.864327 12.755875 8.035692 8.883638 39 H 7.147625 9.788676 9.811524 5.828568 7.522783 40 H 4.950931 7.407703 8.019552 3.654382 5.669185 41 H 6.607558 4.526870 2.592308 2.268111 3.817431 42 H 8.907427 4.516952 2.602355 6.012341 6.152032 43 H 7.392509 2.561264 4.521023 5.785852 5.460989 44 H 4.170503 2.323369 6.185267 3.374096 2.076162 45 H 3.532682 3.854476 6.798816 2.733275 2.048827 46 H 4.235166 4.669788 5.497260 2.651194 5.230524 47 H 3.474978 4.409230 6.600364 3.964435 5.997343 48 H 4.625562 3.487790 4.910365 3.385444 5.302258 6 7 8 9 10 6 N 0.000000 7 N 2.270623 0.000000 8 N 4.501054 6.504089 0.000000 9 N 9.262430 11.379389 7.655931 0.000000 10 C 1.324966 1.363705 5.805693 10.061059 0.000000 11 C 2.214166 1.325327 5.729263 11.434864 2.095124 12 C 2.450962 3.620152 3.403834 10.097035 3.491224 13 C 3.321312 4.460361 2.999533 10.061962 4.327591 14 C 4.643631 5.946760 2.488299 10.084539 5.772174 15 C 5.783844 7.004837 3.189417 10.402174 6.843788 16 C 4.756882 6.482281 1.305886 8.919494 6.035056 17 C 6.095659 8.097743 2.313742 7.779749 7.412435 18 C 5.311716 7.440980 1.386318 6.880825 6.624232 19 C 8.329209 10.500849 6.509033 1.164163 9.211001 20 C 5.705105 7.952250 2.472668 5.407124 6.939519 21 C 6.631183 8.885876 3.747279 4.842550 7.818959 22 C 7.356846 9.616106 4.894858 3.517767 8.441309 23 C 7.273980 9.505572 5.109133 2.596263 8.271827 24 C 6.436455 8.635331 4.266112 3.519064 7.440385 25 C 5.600502 7.821827 2.881951 4.844575 6.734403 26 C 4.048609 4.428073 4.461986 11.405877 4.694839 27 C 4.426928 4.564247 5.225277 11.582991 4.833261 28 C 5.513542 5.144763 6.575509 12.902468 5.682089 29 C 6.206173 5.586433 7.250215 13.992463 6.348627 30 C 5.943485 5.471261 6.726350 13.857129 6.243494 31 C 4.932902 4.909527 5.397606 12.630238 5.464443 32 H 2.103701 2.155130 6.429149 9.780548 1.081534 33 H 3.243304 2.150575 6.221308 12.374535 3.154125 34 H 3.270286 5.086797 1.954109 8.204650 4.429485 35 H 5.116746 6.167268 3.328890 10.978369 6.178526 36 H 6.965571 8.982470 3.356984 7.734429 8.264614 37 H 7.004793 9.205151 4.088110 5.644842 8.212169 38 H 8.191704 10.427839 5.852623 3.500042 9.243227 39 H 6.684475 8.781781 4.903891 3.502728 7.573769 40 H 5.175796 7.301619 2.534673 5.656669 6.290696 41 H 4.221762 4.643375 4.975289 10.783050 4.646984 42 H 7.152996 6.312890 8.322721 14.995277 7.173553 43 H 6.737189 6.128177 7.483254 14.766111 7.005097 44 H 3.278624 3.966333 4.104497 11.020809 4.132850 45 H 2.539377 4.197048 2.790968 9.265498 3.765499 46 H 5.690489 7.050811 3.015246 9.683062 6.739886 47 H 6.681292 7.987445 3.477896 10.572739 7.800994 48 H 6.127944 7.019200 4.198526 11.369500 7.047765 11 12 13 14 15 11 C 0.000000 12 C 2.538528 0.000000 13 C 3.428661 1.563003 0.000000 14 C 4.839235 2.560053 1.576585 0.000000 15 C 5.956329 3.943616 2.581901 1.543005 0.000000 16 C 5.495582 2.990896 2.542416 1.510869 2.493516 17 C 7.262434 4.824283 4.852683 3.934822 4.694658 18 C 6.737114 4.423417 4.307023 3.689437 4.369606 19 C 10.470687 9.019078 8.977391 8.952179 9.299697 20 C 7.461592 5.406300 5.321697 4.954219 5.503361 21 C 8.456702 6.459986 6.575114 6.172663 6.796394 22 C 9.342475 7.540875 7.643312 7.372859 7.914987 23 C 9.348045 7.727962 7.675775 7.572732 7.967818 24 C 8.456901 6.872810 6.635744 6.622337 6.903669 25 C 7.473726 5.670972 5.377521 5.257494 5.591163 26 C 3.364183 2.533608 1.531964 2.554522 3.018167 27 C 3.809939 3.608001 2.546907 3.642166 3.686150 28 C 4.474404 4.750459 3.823070 4.790085 4.677072 29 C 4.766424 5.111201 4.369160 5.147410 5.116655 30 C 4.411847 4.417475 3.863485 4.443667 4.656209 31 C 3.710889 3.128157 2.571959 3.145072 3.635299 32 H 3.139030 4.478371 5.251012 6.675996 7.694220 33 H 1.080522 2.873712 3.640401 4.918440 5.986086 34 H 4.443267 2.675003 1.936034 2.494766 3.099475 35 H 4.939822 2.751098 2.175068 1.092542 2.158162 36 H 8.175980 5.781208 5.910946 4.970490 5.692945 37 H 8.697290 6.618502 6.870068 6.340679 7.072803 38 H 10.179703 8.404657 8.606349 8.303783 8.891958 39 H 8.705073 7.322736 6.971290 7.095230 7.244943 40 H 6.922250 5.176412 4.656412 4.632854 4.823043 41 H 4.107139 3.851782 2.742100 3.884900 3.841738 42 H 5.597327 6.159073 5.452642 6.197417 6.078836 43 H 5.043724 5.094837 4.710447 5.116063 5.366020 44 H 2.725041 1.090493 2.194180 2.822903 4.243314 45 H 3.306539 1.090158 2.184405 2.746631 4.201443 46 H 6.151256 4.253232 2.807046 2.178644 1.092125 47 H 6.900648 4.733401 3.531560 2.177883 1.093057 48 H 5.943026 4.266437 2.848887 2.182988 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240318 1.373173 0.000000 19 C 7.764796 6.629306 5.716667 0.000000 20 C 3.609923 2.541673 1.473783 4.242962 0.000000 21 C 4.741034 3.035763 2.509813 3.727009 1.406700 22 C 5.999427 4.416671 3.784422 2.458907 2.431277 23 C 6.349247 5.222215 4.284575 1.432101 2.810862 24 C 5.561092 4.957578 3.775687 2.459290 2.431317 25 C 4.174518 3.775091 2.495529 3.728304 1.405978 26 C 3.890109 6.287134 5.798605 10.349617 6.809061 27 C 4.901917 7.282750 6.601718 10.591741 7.422113 28 C 6.156761 8.575250 7.955170 11.931515 8.803756 29 C 6.608821 9.035171 8.602249 12.981815 9.601839 30 C 5.900921 8.260718 8.009697 12.795629 9.144754 31 C 4.557669 6.897817 6.654476 11.548418 7.812375 32 H 6.822682 8.019255 7.142399 9.023452 7.250143 33 H 5.772697 7.666943 7.278207 11.380091 8.150410 34 H 2.459246 4.225175 3.209838 7.142416 3.818425 35 H 2.123070 4.279441 4.347249 9.832365 5.720026 36 H 3.504701 1.079775 2.215554 6.623781 2.944471 37 H 4.848886 2.746566 2.735147 4.591152 2.165552 38 H 6.886686 5.077928 4.656963 2.680837 3.413641 39 H 6.200590 5.896253 4.644268 2.681843 3.413680 40 H 3.795654 4.047655 2.696829 4.600477 2.155007 41 H 4.923595 7.186237 6.329970 9.835007 6.964332 42 H 7.672178 10.100721 9.677878 14.000218 10.671741 43 H 6.543085 8.817435 8.707613 13.686370 9.917632 44 H 3.394132 5.165123 5.034930 9.926125 6.159531 45 H 2.577639 3.965306 3.575653 8.174299 4.520785 46 H 2.783407 4.826037 4.219158 8.617883 5.117746 47 H 2.696798 4.495125 4.407481 9.461325 5.596309 48 H 3.447923 5.727187 5.426973 10.282753 6.553691 21 22 23 24 25 21 C 0.000000 22 C 1.387805 0.000000 23 C 2.418024 1.406197 0.000000 24 C 2.794646 2.431658 1.405093 0.000000 25 C 2.419560 2.795049 2.418297 1.388982 0.000000 26 C 8.089929 9.133620 9.087059 7.970350 6.756480 27 C 8.761968 9.673099 9.427401 8.197647 7.108997 28 C 10.146869 11.059233 10.790341 9.539183 8.473827 29 C 10.908701 11.920569 11.778129 10.581576 9.435005 30 C 10.386202 11.497415 11.517600 10.415573 9.180589 31 C 9.028600 10.162601 10.242910 9.192545 7.926685 32 H 8.040921 8.498323 8.224620 7.445447 6.927658 33 H 9.169734 10.140676 10.206841 9.301827 8.238820 34 H 5.155273 6.048111 5.889390 4.762264 3.570360 35 H 6.827627 8.099626 8.429666 7.566656 6.188549 36 H 2.935710 4.260174 5.288761 5.300311 4.301362 37 H 1.084496 2.134402 3.394913 3.878918 3.407740 38 H 2.148845 1.084285 2.161656 3.413979 3.879311 39 H 3.879047 3.414241 2.160694 1.084407 2.149904 40 H 3.401346 3.878353 3.399860 2.143808 1.083322 41 H 8.321627 9.118452 8.741421 7.459829 6.472448 42 H 11.985522 12.986796 12.815915 11.598954 10.473825 43 H 11.112644 12.276106 12.379621 11.323656 10.055951 44 H 7.134790 8.294957 8.605027 7.818210 6.578020 45 H 5.474107 6.573633 6.865412 6.133408 4.940616 46 H 6.476180 7.466300 7.349141 6.189704 4.957576 47 H 6.794198 7.953536 8.114502 7.148968 5.834861 48 H 7.861380 8.967800 8.972853 7.858055 6.572886 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414942 1.389166 0.000000 29 C 2.837257 2.436709 1.388832 0.000000 30 C 2.453033 2.794252 2.386734 1.394477 0.000000 31 C 1.399327 2.384137 2.725646 2.400119 1.388024 32 H 5.660495 5.658784 6.480564 7.237780 7.240020 33 H 3.228829 3.775200 4.192345 4.175171 3.676620 34 H 3.210825 3.627796 5.015486 5.901910 5.658073 35 H 2.778848 4.058534 5.016911 5.076835 4.122549 36 H 7.340284 8.358037 9.645198 10.074265 9.255160 37 H 8.395948 9.208124 10.579469 11.228047 10.581769 38 H 10.113301 10.698395 12.086757 12.918618 12.449224 39 H 8.188250 8.231411 9.520117 10.654984 10.630423 40 H 5.933788 6.169950 7.512781 8.523395 8.361142 41 H 2.152077 1.081702 2.148051 3.409396 3.875807 42 H 3.920802 3.412313 2.150898 1.083766 2.167897 43 H 3.419113 3.877684 3.384856 2.167882 1.084008 44 H 2.758886 4.014564 4.956430 5.015621 4.076621 45 H 3.476274 4.508996 5.736310 6.162116 5.454275 46 H 3.342710 3.674930 4.753464 5.458542 5.240234 47 H 4.027740 4.748696 5.659805 5.981472 5.425847 48 H 2.688113 3.215975 3.950571 4.257833 3.867103 31 32 33 34 35 31 C 0.000000 32 H 6.499416 0.000000 33 H 3.163409 4.168776 0.000000 34 H 4.453497 5.059374 5.024826 0.000000 35 H 2.850809 7.157462 4.813022 3.496247 0.000000 36 H 7.894726 8.823729 8.583402 5.266579 5.222735 37 H 9.201829 8.500268 9.342977 5.687464 6.843413 38 H 11.098566 9.259519 10.979719 7.072799 8.968366 39 H 9.483488 7.489668 9.577906 5.040700 8.101938 40 H 7.165806 6.547935 7.652716 2.777643 5.646788 41 H 3.373457 5.329572 4.335001 3.191189 4.540301 42 H 3.394394 8.018422 4.939878 6.955275 6.083361 43 H 2.138525 8.022898 4.160968 6.578062 4.592871 44 H 2.827398 5.171584 2.681969 3.654376 2.569596 45 H 4.122883 4.618037 3.791540 2.566270 3.036994 46 H 4.264663 7.483610 6.334775 2.681933 3.066782 47 H 4.447924 8.650011 6.896114 3.908254 2.516468 48 H 3.083887 7.940560 5.817459 3.772862 2.478405 36 37 38 39 40 36 H 0.000000 37 H 2.312170 0.000000 38 H 4.717876 2.457696 0.000000 39 H 6.314413 4.963291 4.309967 0.000000 40 H 4.775130 4.305050 4.962624 2.472494 0.000000 41 H 8.262731 8.877932 10.165524 7.391476 5.487970 42 H 11.135803 12.310467 13.990186 11.631539 9.542211 43 H 9.762664 11.225164 13.196599 11.591074 9.278636 44 H 6.055454 7.152446 9.105365 8.327435 6.130063 45 H 4.870444 5.584829 7.395837 6.695641 4.618571 46 H 5.836260 6.909775 8.489701 6.415469 4.082761 47 H 5.385153 6.977435 8.879911 7.568665 5.183976 48 H 6.721856 8.139123 9.955116 8.123746 5.739526 41 42 43 44 45 41 H 0.000000 42 H 4.293340 0.000000 43 H 4.959354 2.527782 0.000000 44 H 4.501480 6.016124 4.552211 0.000000 45 H 4.589006 7.221080 6.102896 1.771110 0.000000 46 H 3.520615 6.411385 6.072191 4.786714 4.434803 47 H 4.920738 6.893821 6.002747 4.923463 4.845970 48 H 3.580965 5.152689 4.559982 4.434815 4.760493 46 47 48 46 H 0.000000 47 H 1.774838 0.000000 48 H 1.774289 1.770283 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): 0.2270553 0.0712636 0.0648018 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 3103.1693986175 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000466 -0.000241 0.000215 Rot= 1.000000 0.000007 0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2950 909. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3119 764. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140148 A.U. after 6 cycles NFock= 6 Conv=0.81D-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 -0.000003983 0.000006854 0.000003025 2 9 0.000002568 -0.000000233 0.000008481 3 9 -0.000005179 0.000000920 0.000000192 4 8 -0.000001870 -0.000002181 -0.000009298 5 7 -0.000000149 -0.000009019 0.000006255 6 7 0.000004241 -0.000002847 0.000003782 7 7 -0.000006735 -0.000004106 0.000003441 8 7 -0.000015282 0.000009575 -0.000009674 9 7 -0.000012543 0.000003731 -0.000010698 10 6 -0.000005872 -0.000000735 -0.000012711 11 6 0.000008415 0.000001713 0.000007278 12 6 0.000009183 -0.000001118 -0.000007337 13 6 -0.000000008 -0.000002658 0.000002801 14 6 0.000015355 0.000011826 0.000005523 15 6 -0.000008013 0.000004750 0.000002592 16 6 0.000017468 -0.000016090 0.000003212 17 6 -0.000001304 -0.000000347 -0.000001456 18 6 0.000001809 -0.000001237 0.000005447 19 6 0.000016662 -0.000011581 0.000010626 20 6 0.000001112 0.000001337 -0.000001259 21 6 0.000007166 -0.000007401 -0.000000580 22 6 -0.000004661 0.000004276 -0.000014628 23 6 0.000000504 -0.000001811 -0.000001852 24 6 -0.000013231 0.000004373 0.000001053 25 6 0.000001243 -0.000000940 0.000002758 26 6 -0.000001929 0.000005256 -0.000001544 27 6 0.000004920 -0.000003936 -0.000003135 28 6 -0.000004132 0.000000142 0.000000014 29 6 0.000004892 0.000001907 -0.000002224 30 6 0.000004084 -0.000002496 0.000003941 31 6 -0.000001223 -0.000000365 -0.000002067 32 1 0.000003322 -0.000000802 -0.000000084 33 1 0.000003171 0.000003430 -0.000005233 34 1 0.000001755 -0.000004651 0.000018070 35 1 -0.000006053 0.000007370 -0.000003134 36 1 -0.000000420 0.000000935 0.000004008 37 1 -0.000003343 0.000001075 0.000003294 38 1 0.000000169 -0.000001756 0.000004457 39 1 0.000003519 -0.000003886 -0.000002548 40 1 0.000000975 -0.000000357 -0.000002970 41 1 -0.000002741 0.000003721 -0.000000631 42 1 -0.000000723 0.000001295 -0.000000559 43 1 -0.000003914 0.000003533 0.000000621 44 1 -0.000006692 0.000005900 -0.000005762 45 1 -0.000000645 -0.000001717 0.000003093 46 1 0.000002372 0.000000758 0.000002571 47 1 -0.000004345 -0.000003360 0.000000410 48 1 0.000000085 0.000000957 -0.000007561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018070 RMS 0.000005881 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 0.000023453 RMS 0.000004199 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= -3.45D-08 DEPred=-3.82D-08 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.98D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00219 0.00230 0.00362 0.00437 0.00774 Eigenvalues --- 0.00903 0.01046 0.01217 0.01508 0.01565 Eigenvalues --- 0.01738 0.01811 0.01915 0.02010 0.02022 Eigenvalues --- 0.02084 0.02092 0.02116 0.02128 0.02129 Eigenvalues --- 0.02130 0.02156 0.02161 0.02166 0.02167 Eigenvalues --- 0.02188 0.02195 0.02213 0.02225 0.02233 Eigenvalues --- 0.02289 0.02402 0.02441 0.02512 0.02946 Eigenvalues --- 0.04294 0.04370 0.04602 0.05060 0.05367 Eigenvalues --- 0.05523 0.05586 0.05919 0.06537 0.06597 Eigenvalues --- 0.07244 0.08267 0.08290 0.09730 0.12724 Eigenvalues --- 0.15624 0.15854 0.15982 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16018 0.16046 0.16243 0.17078 0.17850 Eigenvalues --- 0.18277 0.19048 0.20396 0.21822 0.22081 Eigenvalues --- 0.22153 0.22807 0.23019 0.23232 0.23635 Eigenvalues --- 0.23957 0.24183 0.24376 0.24735 0.24965 Eigenvalues --- 0.25004 0.25022 0.25086 0.25289 0.25780 Eigenvalues --- 0.26590 0.28186 0.28591 0.28945 0.29924 Eigenvalues --- 0.30711 0.32090 0.33112 0.34337 0.34468 Eigenvalues --- 0.34489 0.34738 0.34842 0.35024 0.35228 Eigenvalues --- 0.35338 0.35386 0.35421 0.35467 0.35503 Eigenvalues --- 0.35534 0.35703 0.35821 0.35923 0.35991 Eigenvalues --- 0.38107 0.38265 0.40643 0.41161 0.41865 Eigenvalues --- 0.42427 0.42666 0.44791 0.45014 0.45721 Eigenvalues --- 0.45905 0.46082 0.46259 0.46404 0.47173 Eigenvalues --- 0.47429 0.47960 0.48685 0.49884 0.50903 Eigenvalues --- 0.51227 0.52171 0.52866 0.54334 0.58491 Eigenvalues --- 0.62274 0.64218 1.26020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.08791241D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92676 0.13181 -0.03221 -0.03151 0.00515 Iteration 1 RMS(Cart)= 0.00040108 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31306 0.00001 0.00000 0.00003 0.00003 3.31309 R2 3.26345 0.00000 0.00000 -0.00001 -0.00001 3.26345 R3 2.57817 0.00000 0.00000 0.00000 0.00000 2.57817 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55568 R5 2.67078 0.00001 0.00001 -0.00001 0.00000 2.67078 R6 1.84824 0.00002 0.00000 0.00001 0.00001 1.84825 R7 2.57336 0.00000 0.00000 0.00001 0.00001 2.57337 R8 2.55331 0.00000 0.00000 0.00000 0.00000 2.55331 R9 2.74761 -0.00001 0.00000 -0.00001 -0.00001 2.74761 R10 2.50382 0.00000 0.00000 -0.00001 -0.00001 2.50382 R11 2.57703 -0.00001 0.00000 0.00000 0.00000 2.57703 R12 2.50450 -0.00001 0.00000 -0.00002 -0.00002 2.50449 R13 2.46777 -0.00002 0.00000 -0.00003 -0.00003 2.46774 R14 2.61976 0.00000 0.00000 0.00001 0.00001 2.61977 R15 2.19995 -0.00002 0.00000 -0.00001 -0.00001 2.19994 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04189 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.95365 -0.00001 0.00000 -0.00002 -0.00002 2.95363 R19 2.06073 0.00001 0.00000 0.00002 0.00002 2.06075 R20 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R21 2.97931 -0.00001 0.00001 -0.00003 -0.00002 2.97929 R22 2.89499 0.00000 0.00000 -0.00001 -0.00001 2.89498 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91585 R24 2.85513 0.00000 0.00000 0.00001 0.00001 2.85513 R25 2.06461 0.00001 0.00000 0.00002 0.00002 2.06462 R26 2.06382 0.00000 0.00000 0.00001 0.00001 2.06382 R27 2.06558 0.00001 0.00000 0.00002 0.00002 2.06559 R28 2.06416 0.00001 0.00000 0.00002 0.00002 2.06418 R29 2.59492 0.00000 0.00000 0.00001 0.00001 2.59493 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78505 0.00000 0.00000 -0.00001 -0.00001 2.78504 R32 2.70628 0.00001 0.00000 0.00001 0.00001 2.70629 R33 2.65828 0.00000 0.00000 0.00000 0.00000 2.65827 R34 2.65691 0.00000 0.00000 -0.00001 -0.00001 2.65691 R35 2.62257 -0.00001 0.00000 -0.00001 -0.00001 2.62257 R36 2.04940 0.00000 0.00000 0.00001 0.00001 2.04941 R37 2.65733 0.00000 0.00000 -0.00001 -0.00001 2.65732 R38 2.04900 0.00000 0.00000 0.00001 0.00001 2.04901 R39 2.65524 0.00000 0.00000 -0.00001 -0.00001 2.65523 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R42 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R43 2.64472 0.00000 0.00000 0.00001 0.00001 2.64473 R44 2.64435 -0.00001 0.00000 -0.00001 -0.00001 2.64433 R45 2.62514 0.00000 0.00000 0.00000 0.00000 2.62514 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62299 0.00000 0.00000 0.00000 0.00000 2.62299 R51 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 A1 1.55905 0.00000 0.00000 0.00000 0.00000 1.55905 A2 1.86217 0.00001 0.00002 -0.00002 -0.00001 1.86217 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11163 0.00001 0.00000 0.00002 0.00002 2.11164 A5 2.26194 -0.00001 0.00000 -0.00002 -0.00002 2.26192 A6 1.78712 -0.00001 0.00000 -0.00002 -0.00002 1.78710 A7 1.78641 0.00000 0.00000 -0.00001 -0.00001 1.78640 A8 1.96535 0.00000 0.00000 0.00002 0.00002 1.96537 A9 2.01119 0.00001 0.00000 0.00002 0.00002 2.01121 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12174 A11 2.15024 0.00000 0.00000 -0.00003 -0.00003 2.15021 A12 1.93061 0.00000 0.00000 0.00001 0.00001 1.93062 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20668 -0.00001 0.00000 -0.00001 -0.00001 2.20667 A15 1.97735 0.00000 0.00000 0.00003 0.00003 1.97739 A16 1.89402 0.00000 0.00000 -0.00003 -0.00004 1.89399 A17 1.85708 0.00000 0.00000 0.00002 0.00002 1.85710 A18 1.92498 0.00000 0.00000 -0.00004 -0.00005 1.92493 A19 1.91196 0.00000 0.00000 0.00001 0.00002 1.91197 A20 1.89580 0.00000 0.00000 0.00002 0.00002 1.89582 A21 1.91704 0.00000 0.00000 0.00006 0.00006 1.91710 A22 1.92331 0.00000 0.00001 -0.00002 -0.00001 1.92330 A23 1.86961 0.00001 0.00001 0.00003 0.00004 1.86965 A24 1.90686 0.00000 0.00000 -0.00004 -0.00005 1.90682 A25 1.91794 0.00000 -0.00001 -0.00001 -0.00003 1.91792 A26 1.92889 0.00000 -0.00001 0.00000 -0.00001 1.92888 A27 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A28 1.93468 0.00000 0.00001 0.00001 0.00002 1.93470 A29 1.88102 0.00000 0.00000 -0.00002 -0.00002 1.88100 A30 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A31 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A32 1.88842 0.00000 -0.00001 0.00002 0.00001 1.88843 A33 1.92624 -0.00001 0.00001 -0.00003 -0.00003 1.92621 A34 1.92423 0.00000 0.00000 0.00003 0.00002 1.92426 A35 1.93205 0.00000 0.00000 0.00001 0.00001 1.93206 A36 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A39 1.98001 0.00000 0.00000 -0.00001 -0.00001 1.98000 A40 2.13953 0.00000 0.00000 -0.00005 -0.00005 2.13948 A41 2.16328 0.00000 0.00000 0.00007 0.00007 2.16335 A42 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A43 2.10401 0.00000 0.00000 0.00000 0.00000 2.10401 A44 2.24756 0.00000 0.00000 0.00001 0.00001 2.24756 A45 1.98891 0.00000 0.00000 0.00000 -0.00001 1.98891 A46 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 A47 2.20628 0.00001 0.00000 0.00002 0.00002 2.20629 A48 2.11545 0.00000 0.00000 0.00001 0.00001 2.11547 A49 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A50 2.07145 0.00000 0.00000 -0.00001 -0.00001 2.07144 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09785 0.00000 0.00000 0.00001 0.00001 2.09786 A53 2.07474 0.00000 0.00000 -0.00002 -0.00002 2.07472 A54 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 A55 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A56 2.09249 0.00000 0.00000 -0.00001 -0.00001 2.09248 A57 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A58 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A59 2.09015 0.00000 0.00000 -0.00002 -0.00002 2.09013 A60 2.09231 0.00000 0.00000 0.00001 0.00001 2.09232 A61 2.09238 0.00000 0.00000 -0.00001 -0.00001 2.09237 A62 2.09849 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.10995 0.00000 0.00000 0.00000 0.00001 2.10996 A64 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A65 2.08993 0.00000 0.00000 -0.00001 -0.00001 2.08992 A66 2.10442 0.00002 0.00000 0.00003 0.00003 2.10446 A67 2.13977 -0.00002 -0.00001 -0.00003 -0.00004 2.13974 A68 2.03892 0.00000 0.00000 0.00000 0.00000 2.03893 A69 2.09419 0.00000 0.00000 -0.00001 -0.00001 2.09418 A70 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A71 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A72 2.06850 0.00000 0.00000 0.00000 0.00000 2.06849 A73 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A74 2.13977 0.00000 0.00000 0.00001 0.00001 2.13978 A75 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 A76 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 A77 2.12111 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00003 -0.00002 -0.00993 D49 -3.13866 0.00000 0.00002 -0.00005 -0.00003 -3.13869 D50 2.07191 0.00000 0.00001 0.00004 0.00006 2.07197 D51 -1.05683 0.00000 0.00002 0.00002 0.00005 -1.05679 D52 -2.10547 0.00000 0.00000 -0.00002 -0.00003 -2.10550 D53 1.04897 0.00000 0.00001 -0.00004 -0.00004 1.04893 D54 1.00986 0.00000 0.00000 0.00000 0.00001 1.00987 D55 3.10434 0.00000 0.00001 -0.00001 0.00000 3.10434 D56 -1.08980 0.00000 0.00000 0.00002 0.00002 -1.08977 D57 -1.13978 0.00000 -0.00001 -0.00001 -0.00002 -1.13980 D58 0.95470 0.00000 0.00000 -0.00002 -0.00002 0.95468 D59 3.04375 0.00000 -0.00001 0.00001 0.00000 3.04375 D60 3.08363 0.00000 0.00000 -0.00003 -0.00003 3.08361 D61 -1.10507 0.00000 0.00000 -0.00004 -0.00003 -1.10510 D62 0.98398 0.00000 0.00000 -0.00001 -0.00001 0.98397 D63 2.35929 0.00000 -0.00002 0.00009 0.00007 2.35936 D64 -0.81304 0.00000 0.00000 0.00011 0.00012 -0.81292 D65 -1.76538 0.00000 -0.00001 0.00009 0.00008 -1.76531 D66 1.34547 0.00000 0.00002 0.00011 0.00012 1.34559 D67 0.30026 0.00000 -0.00002 0.00009 0.00008 0.30034 D68 -2.87207 0.00000 0.00001 0.00012 0.00013 -2.87194 D69 -0.01182 0.00000 -0.00005 -0.00001 -0.00005 -0.01188 D70 -3.13992 0.00000 -0.00003 0.00000 -0.00003 -3.13995 D71 3.10569 0.00000 -0.00001 0.00007 0.00006 3.10575 D72 -0.02240 0.00000 0.00001 0.00008 0.00008 -0.02232 D73 2.88100 0.00000 0.00000 0.00058 0.00057 2.88158 D74 -0.26268 0.00000 0.00000 0.00056 0.00056 -0.26212 D75 -0.27478 0.00000 -0.00002 0.00057 0.00055 -0.27423 D76 2.86472 0.00000 -0.00002 0.00055 0.00053 2.86526 D77 3.12986 0.00000 0.00000 0.00001 0.00001 3.12988 D78 -0.02964 0.00000 0.00000 0.00004 0.00004 -0.02960 D79 -0.00967 0.00000 0.00000 0.00003 0.00003 -0.00964 D80 3.11402 0.00000 0.00000 0.00005 0.00005 3.11407 D81 -3.13290 0.00000 0.00000 -0.00001 -0.00001 -3.13291 D82 0.00026 0.00000 0.00000 0.00001 0.00000 0.00026 D83 0.00666 0.00000 0.00000 -0.00002 -0.00002 0.00664 D84 3.13982 0.00000 0.00000 -0.00001 -0.00001 3.13981 D85 0.00606 0.00000 0.00000 -0.00002 -0.00002 0.00604 D86 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D87 -3.11786 0.00000 0.00000 -0.00004 -0.00004 -3.11791 D88 0.01467 0.00000 0.00000 -0.00002 -0.00002 0.01465 D89 3.13920 0.00000 0.00000 0.00002 0.00001 3.13922 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00664 0.00000 0.00000 -0.00001 -0.00001 0.00663 D92 -3.13187 0.00000 0.00000 -0.00002 -0.00002 -3.13190 D93 3.14102 0.00000 0.00000 -0.00001 -0.00001 3.14101 D94 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D95 -0.00366 0.00000 0.00000 0.00000 0.00001 -0.00365 D96 3.14130 0.00000 0.00000 0.00000 0.00001 3.14130 D97 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 D98 -3.13321 0.00000 0.00000 -0.00001 -0.00001 -3.13322 D99 3.13813 0.00000 0.00000 0.00001 0.00001 3.13814 D100 0.00500 0.00000 0.00000 -0.00001 -0.00001 0.00500 D101 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12961 D102 0.01171 0.00000 0.00001 -0.00003 -0.00002 0.01169 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D105 -0.00963 0.00000 -0.00001 0.00006 0.00005 -0.00958 D106 3.13003 0.00000 0.00000 0.00000 0.00000 3.13004 D107 -3.13883 0.00000 0.00000 0.00004 0.00004 -3.13879 D108 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D109 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D110 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D111 -0.00015 0.00000 0.00000 0.00002 0.00001 -0.00014 D112 3.14124 0.00000 -0.00001 0.00004 0.00003 3.14127 D113 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D114 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D115 0.00072 0.00000 0.00001 -0.00003 -0.00003 0.00070 D116 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D117 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D118 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D121 3.13894 0.00000 0.00001 -0.00005 -0.00005 3.13889 D122 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D123 -0.00331 0.00000 0.00001 -0.00005 -0.00004 -0.00335 D124 3.14018 0.00000 0.00000 0.00001 0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002187 0.000006 NO RMS Displacement 0.000401 0.000004 NO Predicted change in Energy=-1.314844D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978107 7.975648 6.704544 2 9 0 -1.998283 10.821383 2.785449 3 9 0 2.381847 9.349193 -0.089111 4 8 0 1.104257 8.428690 4.462742 5 7 0 1.121748 11.240681 5.080915 6 7 0 2.154958 10.965390 5.924186 7 7 0 2.676644 12.711957 4.570252 8 7 0 -0.489518 7.369459 6.503620 9 7 0 3.758069 4.170683 12.011710 10 6 0 3.055671 11.872578 5.575973 11 6 0 1.455940 12.281059 4.286215 12 6 0 -0.097359 10.448774 5.107214 13 6 0 -0.043375 9.199609 4.169333 14 6 0 -1.346426 8.336799 4.377177 15 6 0 -1.368862 7.104232 3.449204 16 6 0 -1.470283 7.887446 5.814354 17 6 0 -2.190744 7.267059 8.068468 18 6 0 -0.869669 7.017081 7.789390 19 6 0 2.975664 4.655013 11.298595 20 6 0 0.119146 6.417358 8.702957 21 6 0 -0.124059 6.331786 10.085826 22 6 0 0.805300 5.753373 10.938894 23 6 0 2.012290 5.250145 10.421864 24 6 0 2.270447 5.336946 9.043424 25 6 0 1.331478 5.914743 8.198583 26 6 0 0.076045 9.648693 2.709554 27 6 0 1.189969 9.288395 1.942715 28 6 0 1.292546 9.714275 0.624428 29 6 0 0.322127 10.497837 0.013550 30 6 0 -0.793709 10.865037 0.764975 31 6 0 -0.893525 10.438917 2.082197 32 1 0 4.016217 11.935067 6.069091 33 1 0 0.789906 12.687065 3.538485 34 1 0 0.936883 7.991225 5.321343 35 1 0 -2.205979 8.968885 4.142010 36 1 0 -2.741438 7.060519 8.974006 37 1 0 -1.039707 6.734696 10.504629 38 1 0 0.607741 5.695676 12.003472 39 1 0 3.200672 4.949789 8.642507 40 1 0 1.529433 5.973478 7.135118 41 1 0 1.968663 8.678510 2.380608 42 1 0 0.438517 10.809746 -1.017817 43 1 0 -1.584736 11.474871 0.343715 44 1 0 -0.934119 11.091927 4.832646 45 1 0 -0.231611 10.124461 6.139324 46 1 0 -0.487592 6.482635 3.621610 47 1 0 -2.262224 6.503753 3.639258 48 1 0 -1.380215 7.410465 2.400755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941414 0.000000 3 F 8.761820 5.442057 0.000000 4 O 4.679382 4.261930 4.816527 0.000000 5 N 5.486841 3.896097 5.647544 2.879191 0.000000 6 N 5.991316 5.207861 6.230836 3.110409 1.361769 7 N 7.678805 5.349274 5.753673 4.564027 2.200712 8 N 2.569224 5.293104 7.458431 2.797726 4.427938 9 N 9.381888 12.747207 13.234078 9.064230 10.245535 10 C 7.270915 5.868090 6.238164 4.111893 2.093904 11 C 6.636690 4.039135 5.347580 3.872414 1.351155 12 C 4.119044 3.023730 5.861513 2.437204 1.453971 13 C 4.066698 2.892568 4.902900 1.413317 2.520807 14 C 2.865214 3.021866 5.905311 2.453897 3.875521 15 C 3.734471 3.828048 5.623819 2.982912 5.096649 16 C 1.753212 4.249828 7.199063 2.957711 4.301249 17 C 1.726941 6.370286 9.580708 5.020724 5.973922 18 C 2.557586 6.386384 8.836395 4.117719 5.398182 19 C 8.220663 11.629184 12.331577 8.029426 9.244867 20 C 4.001861 7.674362 9.540227 4.795343 6.114641 21 C 4.720269 8.772953 10.904754 6.125752 7.120282 22 C 6.097736 10.001173 11.706081 7.013362 8.032846 23 C 6.793444 10.268311 11.288019 6.814602 8.074981 24 C 6.323007 9.352184 9.975657 5.648143 7.202435 25 C 5.005197 8.028975 9.032419 4.508665 6.174905 26 C 5.299705 2.384072 3.638537 2.370506 3.041591 27 C 6.463063 3.636648 2.356392 2.664015 3.696536 28 C 7.630801 4.089653 1.352405 4.052263 4.713742 29 C 7.875430 3.629382 2.360586 4.968743 5.183570 30 C 6.956914 2.352705 3.620967 4.817836 4.736815 31 C 5.637310 1.364307 4.078007 3.701235 3.700873 32 H 8.062343 6.942392 6.876144 4.832655 3.136338 33 H 6.813171 3.438289 5.180263 4.368847 2.140382 34 H 4.152184 4.801641 5.762379 0.978052 3.263578 35 H 2.854695 2.305460 6.252613 3.369324 4.137193 36 H 2.458440 7.279740 10.659558 6.083812 6.895949 37 H 4.442746 8.786672 11.435469 6.631032 7.375124 38 H 6.792290 10.864446 12.756418 8.036075 8.884429 39 H 7.147645 9.788252 9.811543 5.828219 7.522113 40 H 4.950958 7.407198 8.019448 3.653824 5.668279 41 H 6.607645 4.526860 2.592305 2.268235 3.817544 42 H 8.907317 4.516964 2.602353 6.012418 6.151995 43 H 7.392307 2.561276 4.521021 5.785870 5.460858 44 H 4.170502 2.323070 6.185180 3.374113 2.076139 45 H 3.532721 3.854259 6.798868 2.733333 2.048843 46 H 4.235119 4.669699 5.497298 2.651153 5.230540 47 H 3.474902 4.409148 6.600353 3.964430 5.997344 48 H 4.625505 3.487744 4.910316 3.385435 5.302229 6 7 8 9 10 6 N 0.000000 7 N 2.270637 0.000000 8 N 4.501080 6.504213 0.000000 9 N 9.262611 11.379726 7.655927 0.000000 10 C 1.324962 1.363706 5.805771 10.061375 0.000000 11 C 2.214172 1.325318 5.729355 11.435090 2.095106 12 C 2.450973 3.620141 3.403810 10.097070 3.491210 13 C 3.321168 4.460474 2.999565 10.062005 4.327526 14 C 4.643535 5.946796 2.488332 10.084566 5.772114 15 C 5.783717 7.004959 3.189522 10.402291 6.843739 16 C 4.756908 6.482337 1.305871 8.919485 6.035093 17 C 6.095959 8.097895 2.313742 7.779787 7.412705 18 C 5.311920 7.441156 1.386321 6.880838 6.624451 19 C 8.329387 10.501160 6.509031 1.164159 9.211300 20 C 5.705321 7.952486 2.472660 5.407140 6.939786 21 C 6.632002 8.886624 3.747336 4.842553 7.819836 22 C 7.357581 9.616831 4.894889 3.517768 8.442142 23 C 7.274166 9.505860 5.109126 2.596266 8.272117 24 C 6.436021 8.635106 4.266042 3.519078 7.440045 25 C 5.600003 7.821533 2.881861 4.844588 6.733997 26 C 4.048387 4.428194 4.462030 11.405964 4.694699 27 C 4.426695 4.564530 5.225405 11.583211 4.833157 28 C 5.513300 5.145032 6.575623 12.902729 5.681961 29 C 6.205924 5.586556 7.250278 13.992656 6.348442 30 C 5.943245 5.471251 6.726340 13.857204 6.243281 31 C 4.932677 4.909504 5.397571 12.630254 5.464247 32 H 2.103701 2.155118 6.429249 9.780952 1.081536 33 H 3.243316 2.150568 6.221406 12.374744 3.154114 34 H 3.269982 5.086867 1.954224 8.204672 4.429334 35 H 5.116635 6.167171 3.328905 10.978378 6.178401 36 H 6.965925 8.982618 3.356992 7.734494 8.264926 37 H 7.006077 9.206288 4.088239 5.644830 8.213501 38 H 8.192770 10.428870 5.852682 3.500034 9.244415 39 H 6.683581 8.781180 4.903788 3.502746 7.572956 40 H 5.174633 7.300804 2.534504 5.656681 6.289651 41 H 4.221549 4.643756 4.975490 10.783349 4.646936 42 H 7.152748 6.313013 8.322791 14.995504 7.173365 43 H 6.736954 6.128080 7.483205 14.766139 7.004861 44 H 3.278699 3.966227 4.104460 11.020853 4.132841 45 H 2.539519 4.197031 2.790926 9.265524 3.765567 46 H 5.690345 7.051012 3.015368 9.683209 6.739861 47 H 6.681212 7.987551 3.478003 10.572848 7.800971 48 H 6.127765 7.019305 4.198634 11.369635 7.047662 11 12 13 14 15 11 C 0.000000 12 C 2.538512 0.000000 13 C 3.428839 1.562993 0.000000 14 C 4.839289 2.559992 1.576573 0.000000 15 C 5.956478 3.943562 2.581881 1.543003 0.000000 16 C 5.495618 2.990881 2.542426 1.510872 2.493520 17 C 7.262502 4.824375 4.852751 3.934824 4.694635 18 C 6.737221 4.423465 4.307087 3.689464 4.369668 19 C 10.470893 9.019110 8.977434 8.952208 9.299813 20 C 7.461743 5.406344 5.321755 4.954243 5.503443 21 C 8.457289 6.460409 6.575394 6.172757 6.796394 22 C 9.343027 7.541225 7.643543 7.372933 7.915002 23 C 9.348233 7.727992 7.675817 7.572756 7.967924 24 C 8.456664 6.872484 6.635563 6.622291 6.903852 25 C 7.473425 5.670588 5.377306 5.257439 5.591361 26 C 3.364420 2.533569 1.531957 2.554497 3.018132 27 C 3.810350 3.608012 2.546930 3.642176 3.686149 28 C 4.474791 4.750441 3.823077 4.790067 4.677048 29 C 4.766663 5.111143 4.369156 5.147368 5.116612 30 C 4.411934 4.417376 3.863457 4.443590 4.656129 31 C 3.710952 3.128051 2.571920 3.144989 3.635213 32 H 3.139009 4.478368 5.250914 6.675930 7.694144 33 H 1.080529 2.873690 3.640697 4.918550 5.986340 34 H 4.443375 2.674893 1.936033 2.494868 3.099697 35 H 4.939731 2.750994 2.175049 1.092551 2.158165 36 H 8.176026 5.781307 5.911018 4.970491 5.692918 37 H 8.698222 6.619251 6.870549 6.340857 7.072759 38 H 10.180509 8.405206 8.606697 8.303895 8.891934 39 H 8.704533 7.322168 6.970947 7.095137 7.245182 40 H 6.921505 5.175628 4.655913 4.632719 4.823348 41 H 4.107624 3.851839 2.742149 3.884955 3.841787 42 H 5.597559 6.159015 5.452640 6.197375 6.078793 43 H 5.043705 5.094712 4.710411 5.115966 5.365925 44 H 2.724887 1.090505 2.194146 2.822796 4.243185 45 H 3.306472 1.090162 2.184410 2.746582 4.201413 46 H 6.151482 4.253182 2.807005 2.178624 1.092128 47 H 6.900765 4.733363 3.531560 2.177905 1.093065 48 H 5.943182 4.266376 2.848868 2.182998 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.240321 1.373176 0.000000 19 C 7.764790 6.629350 5.716684 0.000000 20 C 3.609912 2.541684 1.473780 4.242982 0.000000 21 C 4.741084 3.035730 2.509818 3.727018 1.406698 22 C 5.999455 4.416658 3.784423 2.458915 2.431275 23 C 6.349237 5.222251 4.284585 1.432107 2.810876 24 C 5.561025 4.957630 3.775683 2.459301 2.431317 25 C 4.174442 3.775147 2.495524 3.728316 1.405975 26 C 3.890103 6.287167 5.798662 10.349698 6.809131 27 C 4.901958 7.282848 6.601862 10.591951 7.422290 28 C 6.156773 8.575308 7.955294 11.931758 8.803928 29 C 6.608797 9.035162 8.602309 12.981991 9.601942 30 C 5.900849 8.260639 8.009677 12.795691 9.144764 31 C 4.557592 6.897745 6.654440 11.548427 7.812355 32 H 6.822742 8.019612 7.142681 9.023838 7.250485 33 H 5.772727 7.666908 7.278262 11.380277 8.150516 34 H 2.459324 4.225300 3.209959 7.142442 3.818515 35 H 2.123086 4.279429 4.347256 9.832376 5.720029 36 H 3.504718 1.079779 2.215564 6.623853 2.944497 37 H 4.849011 2.746484 2.735174 4.591151 2.165563 38 H 6.886742 5.077895 4.656967 2.680838 3.413642 39 H 6.200492 5.896324 4.644264 2.681851 3.413682 40 H 3.795521 4.047741 2.696826 4.600486 2.155007 41 H 4.923692 7.186419 6.330197 9.835297 6.964598 42 H 7.672152 10.100704 9.677941 14.000423 10.671856 43 H 6.542982 8.817298 8.707542 13.686384 9.917589 44 H 3.394100 5.165197 5.034963 9.926165 6.159566 45 H 2.577625 3.965419 3.575702 8.174323 4.520825 46 H 2.783397 4.826033 4.219242 8.618030 5.117858 47 H 2.696817 4.495069 4.407529 9.461435 5.596377 48 H 3.447939 5.727172 5.427043 10.282887 6.553785 21 22 23 24 25 21 C 0.000000 22 C 1.387802 0.000000 23 C 2.418027 1.406194 0.000000 24 C 2.794632 2.431640 1.405090 0.000000 25 C 2.419546 2.795033 2.418300 1.388981 0.000000 26 C 8.090198 9.133859 9.087134 7.970224 6.756325 27 C 8.762333 9.673448 9.427600 8.197649 7.108969 28 C 10.147219 11.059582 10.790562 9.539224 8.473829 29 C 10.908979 11.920845 11.778282 10.581558 9.434951 30 C 10.386388 11.497589 11.517645 10.415448 9.180433 31 C 9.028769 10.162746 10.242908 9.192361 7.926472 32 H 8.041941 8.499313 8.224995 7.445104 6.927255 33 H 9.170201 10.141123 10.207003 9.301645 8.238577 34 H 5.155544 6.048320 5.889425 4.762087 3.570153 35 H 6.827711 8.099688 8.429673 7.566586 6.188471 36 H 2.935621 4.260137 5.288825 5.300425 4.301480 37 H 1.084501 2.134392 3.394911 3.878909 3.407739 38 H 2.148844 1.084290 2.161651 3.413965 3.879300 39 H 3.879037 3.414228 2.160690 1.084410 2.149905 40 H 3.401338 3.878340 3.399862 2.143806 1.083325 41 H 8.322079 9.118887 8.741704 7.459909 6.472499 42 H 11.985805 12.987085 12.816092 11.598968 10.473798 43 H 11.112769 12.276223 12.379617 11.323493 10.055759 44 H 7.135197 8.295300 8.605062 7.817908 6.577666 45 H 5.474562 6.574000 6.865435 6.133057 4.940194 46 H 6.476187 7.466327 7.349279 6.189947 4.957842 47 H 6.794083 7.953456 8.114601 7.149235 5.835158 48 H 7.861412 8.967845 8.972974 7.858235 6.573072 26 27 28 29 30 26 C 0.000000 27 C 1.399530 0.000000 28 C 2.414938 1.389163 0.000000 29 C 2.837259 2.436714 1.388832 0.000000 30 C 2.453029 2.794253 2.386727 1.394477 0.000000 31 C 1.399320 2.384136 2.725639 2.400122 1.388026 32 H 5.660297 5.658580 6.480328 7.237507 7.239751 33 H 3.229308 3.775909 4.193072 4.175727 3.676952 34 H 3.210870 3.627924 5.015617 5.902008 5.658112 35 H 2.778795 4.058504 5.016839 5.076731 4.122410 36 H 7.340314 8.358137 9.645253 10.074242 9.255063 37 H 8.396396 9.208648 10.579965 11.228471 10.582111 38 H 10.113652 10.698853 12.087214 12.919000 12.449504 39 H 8.187975 8.231260 9.520024 10.654846 10.630181 40 H 5.933394 6.169681 7.512574 8.523153 8.360805 41 H 2.152084 1.081699 2.148048 3.409398 3.875805 42 H 3.920806 3.412321 2.150905 1.083767 2.167899 43 H 3.419110 3.877689 3.384857 2.167887 1.084012 44 H 2.758782 4.014497 4.956316 5.015455 4.076413 45 H 3.476253 4.509039 5.736322 6.162073 5.454176 46 H 3.342672 3.674941 4.753471 5.458534 5.240183 47 H 4.027716 4.748698 5.659774 5.981416 5.425757 48 H 2.688068 3.215940 3.950510 4.257767 3.867019 31 32 33 34 35 31 C 0.000000 32 H 6.499181 0.000000 33 H 3.163682 4.168759 0.000000 34 H 4.453499 5.059181 5.025047 0.000000 35 H 2.850677 7.157346 4.812944 3.496316 0.000000 36 H 7.894643 8.824152 8.583315 5.266707 5.222716 37 H 9.202172 8.501778 9.343732 5.687901 6.843589 38 H 11.098821 9.260917 10.980378 7.073098 8.968472 39 H 9.483177 7.488771 9.577488 5.040358 8.101820 40 H 7.165395 6.546835 7.652118 2.777085 5.646633 41 H 3.373456 5.329404 4.335742 3.191372 4.540319 42 H 3.394399 8.018138 4.940414 6.955385 6.083252 43 H 2.138527 8.022618 4.161117 6.578080 4.592707 44 H 2.827196 5.171606 2.681712 3.654288 2.569419 45 H 4.122777 4.618146 3.791411 2.566158 3.036898 46 H 4.264592 7.483547 6.335129 2.682176 3.066775 47 H 4.447841 8.649976 6.896303 3.908487 2.516505 48 H 3.083807 7.940415 5.817762 3.773070 2.478413 36 37 38 39 40 36 H 0.000000 37 H 2.311894 0.000000 38 H 4.717781 2.457677 0.000000 39 H 6.314567 4.963286 4.309957 0.000000 40 H 4.775301 4.305059 4.962616 2.472489 0.000000 41 H 8.262920 8.878537 10.166067 7.391386 5.487758 42 H 11.135769 12.310887 13.990579 11.631442 9.542009 43 H 9.762499 11.225439 13.196817 11.590806 9.278283 44 H 6.055535 7.153180 9.105910 8.326908 6.129354 45 H 4.870564 5.585643 7.396410 6.695052 4.617742 46 H 5.836259 6.909726 8.489680 6.415786 4.083181 47 H 5.385088 6.977192 8.879739 7.569052 5.184486 48 H 6.721832 8.139126 9.955132 8.123972 5.739789 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.959356 2.527789 0.000000 44 H 4.501468 6.015952 4.551973 0.000000 45 H 4.589110 7.221036 6.102757 1.771134 0.000000 46 H 3.520674 6.411384 6.072129 4.786603 4.434784 47 H 4.920790 6.893760 6.002633 4.923350 4.845952 48 H 3.580968 5.152623 4.559895 4.434665 4.760459 46 47 48 46 H 0.000000 47 H 1.774845 0.000000 48 H 1.774298 1.770298 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): 0.2270603 0.0712622 0.0648002 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 3103.1661571152 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000436 -0.000114 0.000174 Rot= 1.000000 0.000005 -0.000005 0.000011 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2976 910. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2976 910. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140150 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005824 0.000000812 -0.000001125 2 9 -0.000002160 0.000001409 0.000002707 3 9 -0.000004669 0.000000544 0.000000763 4 8 -0.000000758 0.000001992 -0.000006416 5 7 -0.000001533 -0.000010437 0.000004670 6 7 0.000002549 -0.000001574 -0.000003898 7 7 -0.000000575 -0.000011459 0.000002668 8 7 -0.000005285 0.000004546 -0.000008951 9 7 -0.000005672 0.000000729 -0.000005201 10 6 0.000005004 0.000009459 -0.000002134 11 6 -0.000002650 0.000002572 0.000001834 12 6 0.000006338 0.000007092 -0.000003809 13 6 -0.000002091 -0.000002835 0.000005704 14 6 0.000009278 0.000010284 0.000002069 15 6 -0.000007696 -0.000001175 0.000000365 16 6 0.000002898 -0.000003539 0.000004466 17 6 0.000002127 0.000004663 0.000001805 18 6 -0.000001157 -0.000003735 0.000002675 19 6 0.000005695 -0.000006879 0.000001946 20 6 -0.000000177 0.000000749 -0.000001957 21 6 0.000003303 -0.000004936 0.000003888 22 6 -0.000006133 0.000003292 -0.000006906 23 6 0.000002981 -0.000002540 -0.000001070 24 6 -0.000007206 0.000001723 -0.000000838 25 6 0.000004722 -0.000001697 -0.000001204 26 6 0.000004561 0.000000525 -0.000002216 27 6 -0.000000167 -0.000002744 0.000001190 28 6 -0.000000290 0.000001239 -0.000002861 29 6 0.000001517 0.000000019 -0.000001049 30 6 -0.000000380 0.000000412 0.000003870 31 6 0.000001685 0.000004110 -0.000005949 32 1 0.000002519 -0.000002475 0.000000075 33 1 0.000004000 0.000001583 -0.000001634 34 1 0.000000589 -0.000004662 0.000008827 35 1 -0.000002834 0.000001378 0.000001186 36 1 0.000000824 0.000001860 0.000001236 37 1 0.000000084 -0.000000248 0.000001430 38 1 0.000000172 -0.000001120 0.000001546 39 1 0.000001261 -0.000002720 -0.000002281 40 1 0.000000348 -0.000001163 0.000000164 41 1 -0.000001418 0.000001740 0.000000568 42 1 -0.000000436 0.000000736 0.000000908 43 1 -0.000001263 0.000002256 0.000001520 44 1 -0.000000319 0.000000476 0.000001259 45 1 -0.000001184 -0.000001397 0.000000961 46 1 0.000000419 0.000000730 0.000000981 47 1 -0.000000543 0.000000719 0.000000015 48 1 -0.000000454 -0.000000313 -0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011459 RMS 0.000003623 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 0.000009867 RMS 0.000002119 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= -1.64D-08 DEPred=-1.31D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.66D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00182 0.00230 0.00328 0.00378 0.00755 Eigenvalues --- 0.00904 0.01037 0.01225 0.01517 0.01565 Eigenvalues --- 0.01738 0.01814 0.01937 0.02011 0.02023 Eigenvalues --- 0.02084 0.02092 0.02118 0.02129 0.02129 Eigenvalues --- 0.02131 0.02160 0.02164 0.02166 0.02168 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02230 Eigenvalues --- 0.02285 0.02421 0.02442 0.02567 0.03051 Eigenvalues --- 0.04350 0.04447 0.04773 0.05101 0.05408 Eigenvalues --- 0.05514 0.05590 0.05960 0.06545 0.06658 Eigenvalues --- 0.07278 0.08282 0.08317 0.09721 0.12760 Eigenvalues --- 0.15655 0.15902 0.15944 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16031 0.16229 0.17132 0.17954 Eigenvalues --- 0.18530 0.19062 0.20531 0.22009 0.22082 Eigenvalues --- 0.22261 0.22887 0.23022 0.23400 0.23699 Eigenvalues --- 0.23934 0.24137 0.24717 0.24779 0.24963 Eigenvalues --- 0.24999 0.25062 0.25149 0.25770 0.25941 Eigenvalues --- 0.26666 0.28263 0.28668 0.29035 0.29914 Eigenvalues --- 0.31340 0.32047 0.32968 0.34373 0.34460 Eigenvalues --- 0.34479 0.34808 0.34922 0.35145 0.35280 Eigenvalues --- 0.35367 0.35387 0.35421 0.35453 0.35479 Eigenvalues --- 0.35643 0.35811 0.35924 0.35967 0.36252 Eigenvalues --- 0.37280 0.38174 0.40590 0.41195 0.41865 Eigenvalues --- 0.42423 0.42659 0.44782 0.45095 0.45751 Eigenvalues --- 0.46062 0.46210 0.46360 0.46514 0.47155 Eigenvalues --- 0.47427 0.48250 0.49114 0.49627 0.50694 Eigenvalues --- 0.51321 0.52036 0.52863 0.54202 0.58517 Eigenvalues --- 0.62266 0.63248 1.25512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.39585631D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38121 -0.31058 -0.09568 0.01886 0.00619 Iteration 1 RMS(Cart)= 0.00047475 RMS(Int)= 0.00000009 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 3.31309 0.00000 0.00002 0.00001 0.00003 3.31312 R2 3.26345 0.00000 0.00000 0.00001 0.00000 3.26345 R3 2.57817 0.00000 0.00000 0.00001 0.00001 2.57817 R4 2.55568 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00001 0.00001 2.67079 R6 1.84825 0.00001 0.00000 0.00001 0.00002 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00001 2.57338 R8 2.55331 0.00000 0.00000 0.00000 0.00000 2.55331 R9 2.74761 -0.00001 0.00000 -0.00001 -0.00001 2.74759 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57703 -0.00001 0.00000 -0.00001 -0.00001 2.57703 R12 2.50449 0.00000 -0.00001 -0.00001 -0.00001 2.50448 R13 2.46774 -0.00001 -0.00001 -0.00002 -0.00003 2.46771 R14 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R15 2.19994 -0.00001 0.00000 0.00000 -0.00001 2.19993 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00001 0.00000 0.00001 2.04191 R18 2.95363 0.00000 -0.00001 0.00000 -0.00001 2.95362 R19 2.06075 0.00000 0.00001 0.00000 0.00001 2.06076 R20 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R21 2.97929 0.00000 -0.00001 0.00001 0.00000 2.97929 R22 2.89498 0.00000 -0.00001 0.00001 0.00000 2.89498 R23 2.91585 0.00000 0.00000 0.00001 0.00001 2.91587 R24 2.85513 0.00000 0.00000 -0.00001 -0.00001 2.85513 R25 2.06462 0.00000 0.00001 0.00000 0.00001 2.06463 R26 2.06382 0.00000 0.00000 0.00000 0.00001 2.06383 R27 2.06559 0.00000 0.00001 0.00000 0.00001 2.06560 R28 2.06418 0.00000 0.00001 0.00000 0.00001 2.06419 R29 2.59493 0.00000 0.00000 0.00001 0.00001 2.59493 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78504 0.00000 0.00000 0.00001 0.00000 2.78504 R32 2.70629 0.00000 0.00001 0.00000 0.00001 2.70630 R33 2.65827 0.00000 0.00000 0.00001 0.00000 2.65828 R34 2.65691 0.00000 0.00000 0.00001 0.00000 2.65691 R35 2.62257 -0.00001 0.00000 -0.00001 -0.00001 2.62255 R36 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R37 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R38 2.04901 0.00000 0.00000 0.00000 0.00001 2.04902 R39 2.65523 0.00000 0.00000 0.00000 -0.00001 2.65523 R40 2.62479 0.00000 0.00000 -0.00001 -0.00001 2.62479 R41 2.04924 0.00000 0.00000 0.00000 0.00001 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R44 2.64433 0.00000 0.00000 0.00001 0.00000 2.64434 R45 2.62514 0.00000 0.00000 0.00000 0.00000 2.62514 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62299 0.00000 0.00000 -0.00001 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00001 2.04849 A1 1.55905 0.00000 0.00000 -0.00002 -0.00001 1.55904 A2 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-0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D123 -0.00335 0.00000 -0.00002 0.00002 0.00001 -0.00335 D124 3.14019 0.00000 0.00000 -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 0.002516 0.000006 NO RMS Displacement 0.000475 0.000004 NO Predicted change in Energy=-6.470741D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978173 7.975740 6.704595 2 9 0 -1.998123 10.821456 2.785558 3 9 0 2.381839 9.348997 -0.089110 4 8 0 1.104241 8.428428 4.462720 5 7 0 1.121911 11.240635 5.080732 6 7 0 2.155515 10.965195 5.923477 7 7 0 2.676419 12.712248 4.569872 8 7 0 -0.489586 7.369515 6.503702 9 7 0 3.757998 4.170650 12.011749 10 6 0 3.055949 11.872638 5.575207 11 6 0 1.455640 12.281320 4.286236 12 6 0 -0.097134 10.448656 5.107280 13 6 0 -0.043307 9.199505 4.169382 14 6 0 -1.346455 8.336852 4.377253 15 6 0 -1.369053 7.104266 3.449299 16 6 0 -1.470323 7.887502 5.814425 17 6 0 -2.190820 7.267165 8.068533 18 6 0 -0.869750 7.017125 7.789466 19 6 0 2.975610 4.654981 11.298622 20 6 0 0.119061 6.417374 8.703020 21 6 0 -0.124468 6.331060 10.085789 22 6 0 0.804900 5.752645 10.938834 23 6 0 2.012232 5.250134 10.421904 24 6 0 2.270704 5.337665 9.043573 25 6 0 1.331730 5.915465 8.198745 26 6 0 0.076128 9.648621 2.709612 27 6 0 1.190016 9.288262 1.942749 28 6 0 1.292587 9.714151 0.624465 29 6 0 0.322213 10.497787 0.013612 30 6 0 -0.793579 10.865058 0.765069 31 6 0 -0.893396 10.438929 2.082286 32 1 0 4.016701 11.935090 6.067932 33 1 0 0.789265 12.687473 3.538884 34 1 0 0.936952 7.991104 5.321419 35 1 0 -2.205959 8.969026 4.142116 36 1 0 -2.741515 7.060708 8.974090 37 1 0 -1.040401 6.733365 10.504554 38 1 0 0.607077 5.694375 12.003336 39 1 0 3.201194 4.951062 8.642721 40 1 0 1.529956 5.974757 7.135362 41 1 0 1.968688 8.678340 2.380626 42 1 0 0.438601 10.809695 -1.017755 43 1 0 -1.584583 11.474949 0.343838 44 1 0 -0.933960 11.091781 4.832835 45 1 0 -0.231221 10.124342 6.139415 46 1 0 -0.487825 6.482601 3.621704 47 1 0 -2.262457 6.503856 3.639391 48 1 0 -1.380398 7.410461 2.400834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941402 0.000000 3 F 8.761849 5.442051 0.000000 4 O 4.679427 4.261938 4.816519 0.000000 5 N 5.487000 3.895914 5.647387 2.879368 0.000000 6 N 5.991806 5.207677 6.230130 3.110333 1.361772 7 N 7.678930 5.348852 5.753638 4.564464 2.200708 8 N 2.569228 5.293031 7.458458 2.797712 4.428017 9 N 9.381929 12.747107 13.234042 9.064157 10.245616 10 C 7.271311 5.867773 6.237602 4.112100 2.093904 11 C 6.636654 4.038776 5.347898 3.872906 1.351156 12 C 4.119116 3.023761 5.861486 2.437228 1.453963 13 C 4.066737 2.892577 4.902901 1.413320 2.520814 14 C 2.865210 3.021824 5.905338 2.453896 3.875523 15 C 3.734393 3.828026 5.623908 2.982886 5.096668 16 C 1.753226 4.249787 7.199086 2.957717 4.301335 17 C 1.726942 6.370239 9.580729 5.020742 5.974078 18 C 2.557603 6.386333 8.836425 4.117725 5.398333 19 C 8.220709 11.629088 12.331537 8.029352 9.244956 20 C 4.001883 7.674293 9.540237 4.795317 6.114780 21 C 4.720283 8.773118 10.904957 6.125976 7.120954 22 C 6.097751 10.001284 11.706239 7.013521 8.033424 23 C 6.793486 10.268221 11.287989 6.814534 8.075079 24 C 6.323051 9.351877 9.975421 5.647802 7.202006 25 C 5.005245 8.028652 9.032187 4.508284 6.174421 26 C 5.299734 2.384078 3.638533 2.370501 3.041444 27 C 6.463103 3.636653 2.356391 2.664006 3.696395 28 C 7.630822 4.089647 1.352404 4.052253 4.713555 29 C 7.875438 3.629381 2.360578 4.968740 5.183343 30 C 6.956909 2.352701 3.620959 4.817833 4.736572 31 C 5.637317 1.364310 4.077998 3.701234 3.700659 32 H 8.062882 6.942065 6.875305 4.832785 3.136342 33 H 6.812911 3.437885 5.181125 4.369456 2.140395 34 H 4.152303 4.801682 5.762412 0.978061 3.263679 35 H 2.854686 2.305416 6.252642 3.369340 4.137140 36 H 2.458434 7.279683 10.659579 6.083828 6.896093 37 H 4.442763 8.787071 11.435863 6.631477 7.376241 38 H 6.792297 10.864688 12.756695 8.036361 8.885297 39 H 7.147698 9.787787 9.811118 5.827666 7.521297 40 H 4.951032 7.406661 8.018990 3.653047 5.667229 41 H 6.607707 4.526864 2.592310 2.268223 3.817454 42 H 8.907320 4.516963 2.602344 6.012413 6.151761 43 H 7.392280 2.561263 4.521019 5.785867 5.460603 44 H 4.170373 2.323115 6.185254 3.374122 2.076107 45 H 3.532940 3.854383 6.798807 2.733293 2.048875 46 H 4.235034 4.669668 5.497393 2.651080 5.230574 47 H 3.474790 4.409146 6.600456 3.964404 5.997373 48 H 4.625450 3.487761 4.910414 3.385419 5.302230 6 7 8 9 10 6 N 0.000000 7 N 2.270634 0.000000 8 N 4.501348 6.504466 0.000000 9 N 9.262875 11.380257 7.655931 0.000000 10 C 1.324963 1.363703 5.806120 10.061937 0.000000 11 C 2.214174 1.325312 5.729475 11.435357 2.095103 12 C 2.451003 3.620118 3.403692 10.096886 3.491219 13 C 3.321042 4.460567 2.999513 10.061909 4.327513 14 C 4.643575 5.946823 2.488323 10.084553 5.772178 15 C 5.783676 7.005069 3.189546 10.402322 6.843792 16 C 4.757182 6.482480 1.305856 8.919482 6.035368 17 C 6.096500 8.098122 2.313734 7.779832 7.413207 18 C 5.312382 7.441474 1.386323 6.880854 6.624958 19 C 8.329679 10.501674 6.509035 1.164155 9.211868 20 C 5.705759 7.952888 2.472655 5.407154 6.940348 21 C 6.633127 8.887625 3.747405 4.842544 7.821093 22 C 7.358577 9.617814 4.894932 3.517761 8.443342 23 C 7.274497 9.506344 5.109127 2.596265 8.272689 24 C 6.435633 8.634992 4.265977 3.519096 7.439896 25 C 5.599575 7.821328 2.881774 4.844601 6.733780 26 C 4.047980 4.428080 4.462003 11.405879 4.694381 27 C 4.426114 4.564521 5.225414 11.583145 4.832748 28 C 5.512647 5.144882 6.575628 12.902670 5.681404 29 C 6.205318 5.586200 7.250267 13.992590 6.347824 30 C 5.942757 5.470789 6.726303 13.857120 6.242717 31 C 4.932298 4.909139 5.397526 12.630164 5.463821 32 H 2.103706 2.155114 6.429696 9.781739 1.081538 33 H 3.243326 2.150558 6.221437 12.374939 3.154112 34 H 3.269952 5.087217 1.954271 8.204553 4.429545 35 H 5.116677 6.167033 3.328883 10.978357 6.178380 36 H 6.966503 8.982820 3.356988 7.734564 8.265450 37 H 7.007748 9.207727 4.088385 5.644801 8.215270 38 H 8.194137 10.430201 5.852754 3.500016 9.246012 39 H 6.682629 8.780632 4.903690 3.502774 7.572249 40 H 5.173439 7.299994 2.534343 5.656688 6.288700 41 H 4.220948 4.643931 4.975529 10.783294 4.646614 42 H 7.152110 6.312616 8.322781 14.995442 7.172692 43 H 6.736509 6.127513 7.483150 14.766046 7.004278 44 H 3.278777 3.966094 4.104209 11.020587 4.132823 45 H 2.539719 4.197034 2.790793 9.265238 3.765681 46 H 5.690260 7.051239 3.015383 9.683233 6.739956 47 H 6.681247 7.987641 3.478033 10.572895 7.801066 48 H 6.127628 7.019361 4.198661 11.369661 7.047612 11 12 13 14 15 11 C 0.000000 12 C 2.538479 0.000000 13 C 3.429005 1.562987 0.000000 14 C 4.839302 2.559972 1.576571 0.000000 15 C 5.956613 3.943555 2.581889 1.543010 0.000000 16 C 5.495657 2.990854 2.542419 1.510868 2.493499 17 C 7.262519 4.824358 4.852744 3.934810 4.694588 18 C 6.737344 4.423400 4.307064 3.689461 4.369662 19 C 10.471147 9.018933 8.977339 8.952194 9.299837 20 C 7.461923 5.406230 5.321700 4.954230 5.503444 21 C 8.457964 6.460720 6.575594 6.172831 6.796311 22 C 9.343668 7.541433 7.643676 7.372978 7.914928 23 C 9.348465 7.727826 7.675728 7.572742 7.967943 24 C 8.456414 6.871921 6.635224 6.622198 6.903956 25 C 7.473098 5.669976 5.376933 5.257337 5.591486 26 C 3.364506 2.533552 1.531959 2.554507 3.018182 27 C 3.810627 3.607981 2.546932 3.642208 3.686240 28 C 4.474986 4.750416 3.823076 4.790085 4.677126 29 C 4.766651 5.111137 4.369161 5.147373 5.116669 30 C 4.411734 4.417378 3.863460 4.443576 4.656159 31 C 3.710764 3.128053 2.571924 3.144974 3.635237 32 H 3.139005 4.478390 5.250865 6.676014 7.694183 33 H 1.080533 2.873651 3.640965 4.918543 5.986532 34 H 4.443714 2.674837 1.936060 2.494983 3.099834 35 H 4.939571 2.750997 2.175069 1.092556 2.158179 36 H 8.175994 5.781277 5.911007 4.970478 5.692879 37 H 8.699282 6.619947 6.870985 6.341029 7.072637 38 H 10.181431 8.405634 8.606960 8.303982 8.891818 39 H 8.703942 7.321329 6.970424 7.094992 7.245349 40 H 6.920678 5.174584 4.655233 4.632537 4.823599 41 H 4.108044 3.851789 2.742149 3.885011 3.841911 42 H 5.597532 6.159011 5.452645 6.197378 6.078847 43 H 5.043380 5.094719 4.710411 5.115936 5.365931 44 H 2.724694 1.090508 2.194115 2.822648 4.243084 45 H 3.306407 1.090166 2.184414 2.746650 4.201458 46 H 6.151731 4.253136 2.806976 2.178611 1.092132 47 H 6.900850 4.733367 3.531578 2.177928 1.093068 48 H 5.943325 4.266409 2.848904 2.183022 1.092320 16 17 18 19 20 16 C 0.000000 17 C 2.446413 0.000000 18 C 2.240320 1.373180 0.000000 19 C 7.764788 6.629402 5.716703 0.000000 20 C 3.609904 2.541706 1.473781 4.243000 0.000000 21 C 4.741138 3.035692 2.509827 3.727021 1.406700 22 C 5.999485 4.416643 3.784426 2.458921 2.431276 23 C 6.349234 5.222300 4.284601 1.432110 2.810891 24 C 5.560967 4.957708 3.775689 2.459308 2.431320 25 C 4.174376 3.775236 2.495531 3.728324 1.405977 26 C 3.890104 6.287163 5.798653 10.349615 6.809093 27 C 4.901980 7.282865 6.601879 10.591884 7.422278 28 C 6.156785 8.575314 7.955306 11.931698 8.803917 29 C 6.608797 9.035153 8.602307 12.981924 9.601919 30 C 5.900832 8.260612 8.009653 12.795609 9.144719 31 C 4.557575 6.897721 6.654413 11.548339 7.812305 32 H 6.823098 8.020302 7.143351 9.024632 7.251240 33 H 5.772655 7.666705 7.278230 11.380447 8.150560 34 H 2.459423 4.225361 3.209994 7.142325 3.818481 35 H 2.123080 4.279405 4.347244 9.832356 5.720008 36 H 3.504712 1.079780 2.215568 6.623933 2.944530 37 H 4.849141 2.746380 2.735204 4.591140 2.165577 38 H 6.886800 5.077851 4.656972 2.680841 3.413644 39 H 6.200404 5.896426 4.644270 2.681859 3.413686 40 H 3.795411 4.047875 2.696844 4.600484 2.155014 41 H 4.923738 7.186459 6.330238 9.835241 6.964607 42 H 7.672150 10.100693 9.677939 14.000360 10.671835 43 H 6.542947 8.817249 8.707500 13.686294 9.917530 44 H 3.393907 5.164991 5.034741 9.925903 6.159324 45 H 2.577682 3.965474 3.575638 8.174050 4.520662 46 H 2.783357 4.825973 4.219220 8.618043 5.117846 47 H 2.696799 4.495005 4.407516 9.461475 5.596378 48 H 3.447935 5.727140 5.427046 10.282904 6.553789 21 22 23 24 25 21 C 0.000000 22 C 1.387795 0.000000 23 C 2.418028 1.406195 0.000000 24 C 2.794620 2.431626 1.405086 0.000000 25 C 2.419538 2.795022 2.418302 1.388978 0.000000 26 C 8.090391 9.133993 9.087059 7.969916 6.756002 27 C 8.762535 9.673596 9.427544 8.197366 7.108680 28 C 10.147413 11.059728 10.790512 9.538958 8.473563 29 C 10.909165 11.920983 11.778224 10.581289 9.434681 30 C 10.386562 11.497713 11.517570 10.415159 9.180139 31 C 9.028948 10.162870 10.242827 9.192059 7.926158 32 H 8.043482 8.500822 8.225789 7.445063 6.927144 33 H 9.170652 10.141566 10.207136 9.301395 8.238245 34 H 5.155732 6.048428 5.889320 4.761729 3.569752 35 H 6.827790 8.099738 8.429652 7.566477 6.188353 36 H 2.935506 4.260083 5.288900 5.300571 4.301636 37 H 1.084503 2.134373 3.394904 3.878899 3.407744 38 H 2.148840 1.084294 2.161651 3.413956 3.879293 39 H 3.879029 3.414220 2.160687 1.084415 2.149903 40 H 3.401336 3.878329 3.399857 2.143796 1.083324 41 H 8.322293 9.119047 8.741661 7.459637 6.472225 42 H 11.985988 12.987223 12.816038 11.598708 10.473540 43 H 11.112927 12.276333 12.379533 11.323201 10.055462 44 H 7.135354 8.295374 8.604800 7.817291 6.577002 45 H 5.474875 6.574170 6.865180 6.132377 4.939464 46 H 6.476063 7.466215 7.349285 6.190075 4.957997 47 H 6.793887 7.953293 8.114633 7.149457 5.835417 48 H 7.861361 8.967794 8.972989 7.858309 6.573160 26 27 28 29 30 26 C 0.000000 27 C 1.399530 0.000000 28 C 2.414933 1.389163 0.000000 29 C 2.837262 2.436720 1.388831 0.000000 30 C 2.453031 2.794256 2.386723 1.394477 0.000000 31 C 1.399322 2.384137 2.725631 2.400120 1.388024 32 H 5.659892 5.658002 6.479561 7.236704 7.239070 33 H 3.229688 3.776624 4.193783 4.176171 3.677043 34 H 3.210906 3.627957 5.015650 5.902049 5.658152 35 H 2.778819 4.058543 5.016862 5.076742 4.122402 36 H 7.340306 8.358152 9.645257 10.074230 9.255029 37 H 8.396813 9.209059 10.580362 11.228866 10.582503 38 H 10.113914 10.699124 12.087482 12.919264 12.449757 39 H 8.187483 8.230781 9.519571 10.654398 10.629721 40 H 5.932804 6.169126 7.512070 8.522662 8.360293 41 H 2.152082 1.081698 2.148050 3.409402 3.875807 42 H 3.920809 3.412326 2.150905 1.083767 2.167901 43 H 3.419112 3.877695 3.384858 2.167894 1.084015 44 H 2.758816 4.014543 4.956385 5.015547 4.076498 45 H 3.476252 4.508986 5.736282 6.162079 5.454219 46 H 3.342699 3.675020 4.753548 5.458590 5.240208 47 H 4.027780 4.748798 5.659868 5.981494 5.425809 48 H 2.688154 3.216055 3.950610 4.257850 3.867082 31 32 33 34 35 31 C 0.000000 32 H 6.498687 0.000000 33 H 3.163697 4.168754 0.000000 34 H 4.453539 5.059364 5.025448 0.000000 35 H 2.850673 7.157360 4.812702 3.496423 0.000000 36 H 7.894612 8.824899 8.583028 5.266760 5.222688 37 H 9.202576 8.503872 9.344498 5.688296 6.843779 38 H 11.099074 9.262887 10.981055 7.073315 8.968572 39 H 9.482703 7.488073 9.576984 5.039811 8.101653 40 H 7.164848 6.545906 7.651395 2.776274 5.646435 41 H 3.373456 5.328884 4.336559 3.191400 4.540376 42 H 3.394398 8.017249 4.940848 6.955425 6.083258 43 H 2.138523 8.021931 4.160972 6.578118 4.592677 44 H 2.827258 5.171623 2.681427 3.654207 2.569273 45 H 4.122832 4.618307 3.791279 2.566019 3.037029 46 H 4.264601 7.483611 6.335476 2.682275 3.066777 47 H 4.447887 8.650083 6.896392 3.908623 2.516543 48 H 3.083871 7.940312 5.818028 3.773205 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.311550 0.000000 38 H 4.717655 2.457647 0.000000 39 H 6.314761 4.963280 4.309952 0.000000 40 H 4.775529 4.305075 4.962608 2.472472 0.000000 41 H 8.262960 8.878949 10.166345 7.390907 5.487200 42 H 11.135754 12.311276 13.990843 11.631006 9.541541 43 H 9.762442 11.225814 13.197057 11.590351 9.277784 44 H 6.055312 7.153706 9.106199 8.326053 6.128332 45 H 4.870607 5.586406 7.396818 6.694090 4.616570 46 H 5.836212 6.909547 8.489515 6.416003 4.083521 47 H 5.385035 6.976858 8.879474 7.569409 5.184993 48 H 6.721805 8.139062 9.955052 8.124087 5.739962 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959361 2.527800 0.000000 44 H 4.501488 6.016054 4.552057 0.000000 45 H 4.589011 7.221043 6.102823 1.771139 0.000000 46 H 3.520795 6.411442 6.072135 4.786483 4.434749 47 H 4.920920 6.893835 6.002662 4.923238 4.846025 48 H 3.581104 5.152698 4.559933 4.434643 4.760541 46 47 48 46 H 0.000000 47 H 1.774847 0.000000 48 H 1.774298 1.770306 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): 0.2270610 0.0712623 0.0647993 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 3103.1680007722 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000378 -0.000119 0.000170 Rot= 1.000000 0.000006 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2382 2272. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2823 2702. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 6 cycles NFock= 6 Conv=0.81D-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 0.000000561 0.000000542 0.000000652 2 9 -0.000000493 0.000002170 0.000003106 3 9 -0.000002769 0.000000230 0.000000709 4 8 0.000000784 0.000001139 0.000000735 5 7 0.000002142 -0.000007044 0.000003432 6 7 -0.000004743 0.000004534 0.000003771 7 7 -0.000001321 0.000000679 0.000010160 8 7 0.000002276 -0.000001721 -0.000002950 9 7 0.000000785 -0.000003544 -0.000000523 10 6 0.000011981 -0.000001280 -0.000010653 11 6 -0.000001033 -0.000002406 -0.000006894 12 6 0.000002246 0.000006365 -0.000002063 13 6 -0.000001661 -0.000003959 0.000004690 14 6 0.000004869 0.000005389 -0.000000940 15 6 -0.000003089 -0.000001797 -0.000001833 16 6 -0.000005822 0.000003719 0.000001428 17 6 0.000002630 0.000000855 0.000003537 18 6 -0.000003517 -0.000000181 0.000003431 19 6 -0.000003083 -0.000000589 -0.000003704 20 6 -0.000000950 0.000000628 -0.000002133 21 6 -0.000000026 -0.000001929 0.000003418 22 6 -0.000004108 0.000000847 0.000000390 23 6 0.000003251 -0.000003257 -0.000001009 24 6 -0.000000841 -0.000001460 -0.000001561 25 6 0.000002013 -0.000000508 -0.000002449 26 6 0.000002019 -0.000000771 -0.000002823 27 6 -0.000002239 -0.000000412 0.000001595 28 6 0.000001152 0.000000733 -0.000004498 29 6 -0.000000134 0.000000460 0.000000696 30 6 -0.000001979 0.000001938 0.000001944 31 6 0.000000522 0.000000724 -0.000004002 32 1 0.000001121 -0.000002994 0.000000340 33 1 0.000003697 0.000000296 0.000001320 34 1 -0.000004396 0.000000627 -0.000002435 35 1 0.000001115 0.000000094 0.000000577 36 1 0.000000470 0.000001561 -0.000000283 37 1 0.000001814 -0.000001108 -0.000000113 38 1 0.000000391 -0.000000923 -0.000001021 39 1 -0.000001077 -0.000001714 -0.000001671 40 1 -0.000000451 -0.000001658 0.000000883 41 1 -0.000001274 0.000000125 -0.000000027 42 1 -0.000000283 0.000000606 0.000000927 43 1 0.000000646 0.000001333 0.000001761 44 1 0.000001250 -0.000000377 0.000003376 45 1 -0.000000099 -0.000001301 -0.000000839 46 1 -0.000001630 0.000001205 -0.000000042 47 1 0.000000286 0.000003568 0.000000420 48 1 -0.000001002 0.000000565 0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011981 RMS 0.000002815 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 0.000007333 RMS 0.000001379 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= -5.26D-09 DEPred=-6.47D-09 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.92D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00163 0.00230 0.00278 0.00391 0.00742 Eigenvalues --- 0.00904 0.01035 0.01253 0.01525 0.01570 Eigenvalues --- 0.01738 0.01814 0.01940 0.02012 0.02021 Eigenvalues --- 0.02083 0.02091 0.02117 0.02127 0.02129 Eigenvalues --- 0.02130 0.02161 0.02162 0.02166 0.02185 Eigenvalues --- 0.02188 0.02194 0.02215 0.02225 0.02232 Eigenvalues --- 0.02285 0.02429 0.02442 0.02864 0.03423 Eigenvalues --- 0.04337 0.04525 0.04739 0.05097 0.05436 Eigenvalues --- 0.05514 0.05563 0.05932 0.06547 0.06678 Eigenvalues --- 0.07292 0.08293 0.08401 0.09711 0.12710 Eigenvalues --- 0.15492 0.15808 0.15940 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16127 0.16137 0.17102 0.18174 Eigenvalues --- 0.18711 0.19077 0.20521 0.22001 0.22054 Eigenvalues --- 0.22274 0.22810 0.23125 0.23170 0.23667 Eigenvalues --- 0.23861 0.24108 0.24724 0.24740 0.24990 Eigenvalues --- 0.25005 0.25040 0.25143 0.25776 0.26213 Eigenvalues --- 0.26755 0.28201 0.28648 0.29018 0.29957 Eigenvalues --- 0.30951 0.31980 0.33435 0.34379 0.34466 Eigenvalues --- 0.34530 0.34814 0.34923 0.35167 0.35330 Eigenvalues --- 0.35358 0.35387 0.35432 0.35462 0.35483 Eigenvalues --- 0.35684 0.35824 0.35932 0.36037 0.36602 Eigenvalues --- 0.37045 0.38157 0.40706 0.41224 0.41867 Eigenvalues --- 0.42421 0.42955 0.44783 0.45169 0.45755 Eigenvalues --- 0.46045 0.46181 0.46374 0.46595 0.47108 Eigenvalues --- 0.47437 0.48157 0.48720 0.49999 0.50733 Eigenvalues --- 0.51320 0.51930 0.53043 0.54144 0.58596 Eigenvalues --- 0.62496 0.63216 1.25673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.18032707D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79824 0.41286 -0.19751 -0.03694 0.02336 Iteration 1 RMS(Cart)= 0.00013031 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31312 0.00000 0.00000 0.00000 0.00000 3.31312 R2 3.26345 0.00000 0.00000 0.00001 0.00000 3.26345 R3 2.57817 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67079 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R8 2.55331 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50382 0.00000 0.00000 0.00001 0.00000 2.50382 R11 2.57703 0.00000 0.00000 -0.00001 -0.00001 2.57702 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61977 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97929 0.00000 0.00000 -0.00001 -0.00001 2.97927 R22 2.89498 0.00000 0.00000 0.00001 0.00001 2.89499 R23 2.91587 0.00000 0.00000 0.00001 0.00001 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06560 0.00000 0.00000 -0.00001 0.00000 2.06560 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R32 2.70630 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65828 0.00000 0.00000 0.00001 0.00000 2.65828 R34 2.65691 0.00000 0.00000 0.00001 0.00000 2.65691 R35 2.62255 0.00000 0.00000 -0.00001 -0.00001 2.62255 R36 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R37 2.65732 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65523 0.00000 0.00000 0.00000 0.00000 2.65523 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R44 2.64434 0.00000 0.00000 0.00001 0.00000 2.64434 R45 2.62514 0.00000 0.00000 0.00000 0.00000 2.62514 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 -0.00001 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 -0.00001 0.00000 1.55904 A2 1.86219 -0.00001 -0.00001 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0.00001 0.00000 0.00001 -0.00956 D106 3.13006 0.00000 0.00000 0.00001 0.00001 3.13006 D107 -3.13879 0.00000 0.00001 -0.00001 0.00001 -3.13878 D108 0.00084 0.00000 -0.00001 0.00000 0.00000 0.00084 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D112 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00022 D115 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 D118 -3.14094 0.00000 0.00000 -0.00001 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 -0.00002 0.00001 0.00000 3.13890 D122 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D123 -0.00335 0.00000 -0.00001 0.00001 0.00000 -0.00335 D124 3.14017 0.00000 0.00001 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000791 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-2.371046D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978170 7.975830 6.704630 2 9 0 -1.998094 10.821481 2.785557 3 9 0 2.381781 9.348875 -0.089166 4 8 0 1.104233 8.428421 4.462726 5 7 0 1.121952 11.240638 5.080724 6 7 0 2.155568 10.965188 5.923449 7 7 0 2.676418 12.712318 4.569935 8 7 0 -0.489595 7.369560 6.503720 9 7 0 3.757979 4.170584 12.011717 10 6 0 3.056014 11.872616 5.575163 11 6 0 1.455652 12.281367 4.286272 12 6 0 -0.097104 10.448679 5.107261 13 6 0 -0.043297 9.199516 4.169377 14 6 0 -1.346450 8.336886 4.377266 15 6 0 -1.369054 7.104266 3.449352 16 6 0 -1.470325 7.887568 5.814450 17 6 0 -2.190814 7.267250 8.068567 18 6 0 -0.869754 7.017174 7.789489 19 6 0 2.975599 4.654937 11.298596 20 6 0 0.119056 6.417398 8.703029 21 6 0 -0.124572 6.330843 10.085767 22 6 0 0.804794 5.752411 10.938799 23 6 0 2.012227 5.250115 10.421891 24 6 0 2.270795 5.337881 9.043593 25 6 0 1.331822 5.915699 8.198776 26 6 0 0.076132 9.648602 2.709593 27 6 0 1.189999 9.288206 1.942719 28 6 0 1.292550 9.714065 0.624422 29 6 0 0.322180 10.497705 0.013570 30 6 0 -0.793592 10.865014 0.765041 31 6 0 -0.893390 10.438914 2.082266 32 1 0 4.016773 11.935055 6.067879 33 1 0 0.789264 12.687562 3.538956 34 1 0 0.936905 7.991107 5.321425 35 1 0 -2.205948 8.969059 4.142109 36 1 0 -2.741506 7.060824 8.974132 37 1 0 -1.040588 6.732963 10.504525 38 1 0 0.606891 5.693956 12.003276 39 1 0 3.201360 4.951445 8.642755 40 1 0 1.530130 5.975165 7.135420 41 1 0 1.968669 8.678288 2.380600 42 1 0 0.438557 10.809589 -1.017805 43 1 0 -1.584592 11.474914 0.343816 44 1 0 -0.933915 11.091817 4.832804 45 1 0 -0.231223 10.124367 6.139393 46 1 0 -0.487836 6.482597 3.621796 47 1 0 -2.262466 6.503876 3.639454 48 1 0 -1.380376 7.410417 2.400874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941398 0.000000 3 F 8.761849 5.442050 0.000000 4 O 4.679422 4.261932 4.816543 0.000000 5 N 5.486988 3.895917 5.647451 2.879376 0.000000 6 N 5.991808 5.207680 6.230183 3.110339 1.361772 7 N 7.678906 5.348863 5.753849 4.564541 2.200707 8 N 2.569228 5.293020 7.458460 2.797701 4.428007 9 N 9.381938 12.747111 13.234047 9.064150 10.245632 10 C 7.271315 5.867777 6.237667 4.112110 2.093911 11 C 6.636631 4.038784 5.348054 3.872961 1.351157 12 C 4.119115 3.023748 5.861509 2.437228 1.453961 13 C 4.066742 2.892570 4.902908 1.413318 2.520821 14 C 2.865221 3.021819 5.905324 2.453881 3.875517 15 C 3.734397 3.828055 5.623890 2.982861 5.096672 16 C 1.753227 4.249774 7.199085 2.957707 4.301318 17 C 1.726944 6.370235 9.580730 5.020731 5.974064 18 C 2.557607 6.386332 8.836431 4.117717 5.398328 19 C 8.220719 11.629089 12.331537 8.029341 9.244966 20 C 4.001889 7.674291 9.540240 4.795306 6.114781 21 C 4.720285 8.773197 10.905026 6.126042 7.121122 22 C 6.097753 10.001350 11.706300 7.013574 8.033572 23 C 6.793497 10.268222 11.287990 6.814523 8.075087 24 C 6.323065 9.351807 9.975354 5.647712 7.201855 25 C 5.005261 8.028573 9.032115 4.508175 6.174243 26 C 5.299740 2.384078 3.638531 2.370508 3.041477 27 C 6.463108 3.636653 2.356392 2.664024 3.696444 28 C 7.630822 4.089647 1.352404 4.052273 4.713614 29 C 7.875433 3.629382 2.360577 4.968755 5.183400 30 C 6.956902 2.352702 3.620958 4.817842 4.736615 31 C 5.637317 1.364312 4.077996 3.701239 3.700691 32 H 8.062886 6.942068 6.875371 4.832793 3.136348 33 H 6.812890 3.437911 5.181332 4.369535 2.140401 34 H 4.152265 4.801652 5.762438 0.978062 3.263684 35 H 2.854706 2.305407 6.252615 3.369329 4.137147 36 H 2.458432 7.279675 10.659579 6.083816 6.896070 37 H 4.442762 8.787221 11.435991 6.631603 7.376539 38 H 6.792294 10.864796 12.756795 8.036451 8.885533 39 H 7.147715 9.787667 9.810991 5.827517 7.521035 40 H 4.951061 7.406514 8.018845 3.652827 5.666886 41 H 6.607715 4.526862 2.592315 2.268244 3.817491 42 H 8.907312 4.516965 2.602340 6.012429 6.151819 43 H 7.392266 2.561261 4.521021 5.785872 5.460637 44 H 4.170382 2.323097 6.185263 3.374120 2.076102 45 H 3.532905 3.854351 6.798833 2.733293 2.048884 46 H 4.235018 4.669699 5.497407 2.651052 5.230568 47 H 3.474793 4.409166 6.600429 3.964381 5.997371 48 H 4.625468 3.487823 4.910371 3.385387 5.302248 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501349 6.504477 0.000000 9 N 9.262903 11.380295 7.655937 0.000000 10 C 1.324965 1.363699 5.806124 10.061972 0.000000 11 C 2.214172 1.325312 5.729477 11.435384 2.095108 12 C 2.451016 3.620111 3.403692 10.096913 3.491230 13 C 3.321050 4.460614 2.999512 10.061915 4.327520 14 C 4.643574 5.946847 2.488317 10.084548 5.772178 15 C 5.783670 7.005126 3.189513 10.402262 6.843791 16 C 4.757177 6.482477 1.305855 8.919487 6.035364 17 C 6.096500 8.098095 2.313733 7.779840 7.413209 18 C 5.312390 7.441473 1.386326 6.880857 6.624969 19 C 8.329701 10.501703 6.509039 1.164155 9.211897 20 C 5.705773 7.952898 2.472657 5.407157 6.940366 21 C 6.633332 8.887811 3.747431 4.842540 7.821313 22 C 7.358761 9.617989 4.894951 3.517759 8.443548 23 C 7.274516 9.506367 5.109132 2.596263 8.272713 24 C 6.435461 8.634840 4.265962 3.519099 7.439714 25 C 5.599376 7.821154 2.881751 4.844603 6.733576 26 C 4.048003 4.428173 4.462003 11.405884 4.694404 27 C 4.426150 4.564674 5.225415 11.583147 4.832788 28 C 5.512694 5.145063 6.575628 12.902674 5.681460 29 C 6.205362 5.586359 7.250262 13.992594 6.347878 30 C 5.942790 5.470897 6.726295 13.857125 6.242756 31 C 4.932322 4.909215 5.397521 12.630170 5.463847 32 H 2.103707 2.155116 6.429701 9.781779 1.081538 33 H 3.243326 2.150554 6.221450 12.374969 3.154114 34 H 3.269974 5.087285 1.954238 8.204563 4.429573 35 H 5.116691 6.167051 3.328884 10.978366 6.178393 36 H 6.966496 8.982775 3.356987 7.734579 8.265445 37 H 7.008094 9.208049 4.088433 5.644790 8.215643 38 H 8.194423 10.430479 5.852781 3.500012 9.246333 39 H 6.682321 8.780352 4.903663 3.502781 7.571913 40 H 5.173043 7.299652 2.534300 5.656686 6.288295 41 H 4.220974 4.644082 4.975535 10.783294 4.646643 42 H 7.152157 6.312783 8.322775 14.995445 7.172750 43 H 6.736537 6.127598 7.483138 14.766049 7.004312 44 H 3.278788 3.966059 4.104214 11.020623 4.132830 45 H 2.539761 4.197030 2.790779 9.265282 3.765722 46 H 5.690238 7.051304 3.015326 9.683136 6.739942 47 H 6.681240 7.987686 3.478002 10.572833 7.801063 48 H 6.127629 7.019441 4.198631 11.369587 7.047616 11 12 13 14 15 11 C 0.000000 12 C 2.538468 0.000000 13 C 3.429040 1.562987 0.000000 14 C 4.839316 2.559965 1.576564 0.000000 15 C 5.956658 3.943554 2.581887 1.543013 0.000000 16 C 5.495647 2.990843 2.542416 1.510870 2.493493 17 C 7.262495 4.824359 4.852748 3.934815 4.694572 18 C 6.737341 4.423410 4.307070 3.689463 4.369631 19 C 10.471168 9.018957 8.977343 8.952187 9.299777 20 C 7.461928 5.406246 5.321704 4.954227 5.503398 21 C 8.458132 6.460871 6.575680 6.172858 6.796244 22 C 9.343821 7.541564 7.643746 7.372996 7.914856 23 C 9.348481 7.727848 7.675732 7.572737 7.967888 24 C 8.456273 6.871820 6.635151 6.622167 6.903923 25 C 7.472935 5.669850 5.376845 5.257302 5.591463 26 C 3.364587 2.533563 1.531963 2.554500 3.018186 27 C 3.810751 3.607999 2.546938 3.642198 3.686229 28 C 4.475130 4.750436 3.823082 4.790072 4.677116 29 C 4.766780 5.111153 4.369165 5.147359 5.116668 30 C 4.411828 4.417387 3.863462 4.443564 4.656169 31 C 3.710832 3.128060 2.571925 3.144966 3.635252 32 H 3.139012 4.478402 5.250871 6.676013 7.694176 33 H 1.080532 2.873643 3.641023 4.918578 5.986615 34 H 4.443756 2.674827 1.936043 2.494937 3.099773 35 H 4.939583 2.751002 2.175066 1.092555 2.158184 36 H 8.175955 5.781273 5.911007 4.970482 5.692865 37 H 8.699578 6.620208 6.871140 6.341089 7.072568 38 H 10.181676 8.405832 8.607070 8.304013 8.891735 39 H 8.703689 7.321145 6.970295 7.094941 7.245327 40 H 6.920359 5.174326 4.655053 4.632478 4.823613 41 H 4.108157 3.851802 2.742155 3.885003 3.841897 42 H 5.597664 6.159027 5.452648 6.197362 6.078845 43 H 5.043452 5.094721 4.710408 5.115921 5.365945 44 H 2.724657 1.090507 2.194115 2.822648 4.243095 45 H 3.306396 1.090167 2.184406 2.746618 4.201428 46 H 6.151780 4.253126 2.806975 2.178610 1.092133 47 H 6.900882 4.733362 3.531573 2.177930 1.093066 48 H 5.943394 4.266421 2.848905 2.183031 1.092320 16 17 18 19 20 16 C 0.000000 17 C 2.446414 0.000000 18 C 2.240324 1.373180 0.000000 19 C 7.764793 6.629412 5.716707 0.000000 20 C 3.609906 2.541710 1.473782 4.243003 0.000000 21 C 4.741160 3.035674 2.509829 3.727019 1.406702 22 C 5.999501 4.416632 3.784428 2.458922 2.431278 23 C 6.349239 5.222310 4.284606 1.432109 2.810895 24 C 5.560957 4.957731 3.775692 2.459309 2.431321 25 C 4.174363 3.775263 2.495537 3.728325 1.405979 26 C 3.890103 6.287168 5.798659 10.349617 6.809097 27 C 4.901980 7.282868 6.601885 10.591883 7.422281 28 C 6.156782 8.575315 7.955310 11.931698 8.803919 29 C 6.608789 9.035150 8.602308 12.981925 9.601919 30 C 5.900821 8.260607 8.009653 12.795610 9.144719 31 C 4.557567 6.897721 6.654416 11.548342 7.812307 32 H 6.823095 8.020305 7.143363 9.024664 7.251259 33 H 5.772656 7.666682 7.278232 11.380471 8.150570 34 H 2.459381 4.225327 3.209970 7.142330 3.818467 35 H 2.123085 4.279422 4.347258 9.832364 5.720018 36 H 3.504711 1.079779 2.215568 6.623950 2.944539 37 H 4.849184 2.746338 2.735211 4.591133 2.165581 38 H 6.886823 5.077829 4.656972 2.680842 3.413646 39 H 6.200385 5.896456 4.644273 2.681861 3.413687 40 H 3.795390 4.047922 2.696856 4.600480 2.155017 41 H 4.923743 7.186466 6.330247 9.835238 6.964611 42 H 7.672141 10.100688 9.677939 14.000359 10.671834 43 H 6.542931 8.817239 8.707495 13.686293 9.917526 44 H 3.393903 5.165004 5.034761 9.925935 6.159350 45 H 2.577641 3.965454 3.575638 8.174090 4.520680 46 H 2.783336 4.825928 4.219158 8.617945 5.117763 47 H 2.696794 4.494987 4.407483 9.461414 5.596330 48 H 3.447936 5.727133 5.427020 10.282833 6.553743 21 22 23 24 25 21 C 0.000000 22 C 1.387792 0.000000 23 C 2.418028 1.406197 0.000000 24 C 2.794617 2.431625 1.405086 0.000000 25 C 2.419538 2.795022 2.418303 1.388977 0.000000 26 C 8.090473 9.134061 9.087061 7.969844 6.755920 27 C 8.762610 9.673660 9.427545 8.197292 7.108598 28 C 10.147487 11.059791 10.790513 9.538888 8.473486 29 C 10.909238 11.921046 11.778225 10.581219 9.434604 30 C 10.386638 11.497778 11.517572 10.415090 9.180062 31 C 9.029029 10.162938 10.242831 9.191990 7.926080 32 H 8.043716 8.501045 8.225816 7.444866 6.926928 33 H 9.170808 10.141708 10.207156 9.301278 8.238108 34 H 5.155790 6.048480 5.889321 4.761660 3.569654 35 H 6.827839 8.099777 8.429662 7.566454 6.188326 36 H 2.935464 4.260059 5.288918 5.300615 4.301685 37 H 1.084501 2.134364 3.394900 3.878896 3.407745 38 H 2.148837 1.084294 2.161653 3.413955 3.879293 39 H 3.879027 3.414220 2.160687 1.084415 2.149902 40 H 3.401337 3.878327 3.399853 2.143790 1.083323 41 H 8.322365 9.119108 8.741660 7.459562 6.472143 42 H 11.986058 12.987284 12.816037 11.598638 10.473464 43 H 11.112999 12.276395 12.379532 11.323131 10.055384 44 H 7.135513 8.295514 8.604832 7.817205 6.576894 45 H 5.475041 6.574316 6.865215 6.132285 4.939338 46 H 6.475949 7.466096 7.349191 6.190016 4.957951 47 H 6.793783 7.953189 8.114577 7.149455 5.835433 48 H 7.861305 8.967726 8.972924 7.858255 6.573117 26 27 28 29 30 26 C 0.000000 27 C 1.399529 0.000000 28 C 2.414932 1.389165 0.000000 29 C 2.837262 2.436721 1.388830 0.000000 30 C 2.453031 2.794258 2.386723 1.394478 0.000000 31 C 1.399323 2.384137 2.725628 2.400118 1.388022 32 H 5.659912 5.658039 6.479615 7.236757 7.239108 33 H 3.229810 3.776794 4.193982 4.176360 3.677188 34 H 3.210901 3.627971 5.015666 5.902054 5.658144 35 H 2.778806 4.058525 5.016836 5.076713 4.122376 36 H 7.340309 8.358154 9.645256 10.074224 9.255021 37 H 8.396962 9.209196 10.580497 11.229004 10.582646 38 H 10.114023 10.699227 12.087585 12.919369 12.449864 39 H 8.187353 8.230648 9.519442 10.654272 10.629597 40 H 5.932638 6.168961 7.511918 8.522514 8.360146 41 H 2.152079 1.081697 2.148054 3.409404 3.875809 42 H 3.920808 3.412326 2.150903 1.083767 2.167902 43 H 3.419111 3.877697 3.384860 2.167897 1.084015 44 H 2.758820 4.014550 4.956393 5.015552 4.076497 45 H 3.476255 4.509004 5.736300 6.162089 5.454217 46 H 3.342717 3.675033 4.753568 5.458617 5.240240 47 H 4.027777 4.748781 5.659848 5.981480 5.425807 48 H 2.688158 3.216026 3.950584 4.257847 3.867106 31 32 33 34 35 31 C 0.000000 32 H 6.498711 0.000000 33 H 3.163809 4.168757 0.000000 34 H 4.453525 5.059397 5.025503 0.000000 35 H 2.850655 7.157372 4.812727 3.496384 0.000000 36 H 7.894609 8.824895 8.582987 5.266727 5.222704 37 H 9.202726 8.504262 9.344771 5.688403 6.843868 38 H 11.099185 9.263236 10.981279 7.073397 8.968629 39 H 9.482580 7.487703 9.576768 5.039696 8.101606 40 H 7.164696 6.545481 7.651124 2.776061 5.646379 41 H 3.373454 5.328910 4.336711 3.191426 4.540362 42 H 3.394396 8.017307 4.941037 6.955431 6.083228 43 H 2.138519 8.021964 4.161085 6.578104 4.592648 44 H 2.827257 5.171631 2.681378 3.654193 2.569286 45 H 4.122825 4.618352 3.791258 2.566008 3.037008 46 H 4.264630 7.483590 6.335568 2.682206 3.066778 47 H 4.447891 8.650075 6.896457 3.908563 2.516542 48 H 3.083903 7.940308 5.818146 3.773144 2.478474 36 37 38 39 40 36 H 0.000000 37 H 2.311432 0.000000 38 H 4.717605 2.457637 0.000000 39 H 6.314820 4.963277 4.309953 0.000000 40 H 4.775604 4.305080 4.962607 2.472463 0.000000 41 H 8.262966 8.879080 10.166443 7.390769 5.487030 42 H 11.135746 12.311410 13.990946 11.630879 9.541397 43 H 9.762428 11.225953 13.197161 11.590228 9.277641 44 H 6.055320 7.153978 9.106407 8.325888 6.128107 45 H 4.870581 5.586686 7.397033 6.693921 4.616309 46 H 5.836170 6.909426 8.489381 6.415967 4.083532 47 H 5.385022 6.976723 8.879341 7.569443 5.185085 48 H 6.721802 8.139014 9.954978 8.124034 5.739941 41 42 43 44 45 41 H 0.000000 42 H 4.293349 0.000000 43 H 4.959362 2.527806 0.000000 44 H 4.501492 6.016058 4.552050 0.000000 45 H 4.589030 7.221054 6.102811 1.771133 0.000000 46 H 3.520801 6.411470 6.072170 4.786485 4.434708 47 H 4.920903 6.893820 6.002663 4.923245 4.845988 48 H 3.581063 5.152693 4.559970 4.434673 4.760526 46 47 48 46 H 0.000000 47 H 1.774846 0.000000 48 H 1.774296 1.770306 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): 0.2270593 0.0712621 0.0647993 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 3103.1654619386 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000208 -0.000015 0.000041 Rot= 1.000000 0.000001 -0.000003 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3692 3578. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3668 3487. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 Conv=0.60D-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 0.000001706 0.000001259 0.000001180 2 9 0.000000042 0.000001863 0.000002052 3 9 -0.000002311 0.000000152 0.000000592 4 8 0.000001027 0.000001223 0.000001893 5 7 0.000002918 -0.000001873 0.000003487 6 7 0.000000219 -0.000006272 -0.000003248 7 7 0.000005265 -0.000006244 -0.000003446 8 7 0.000002407 -0.000001728 -0.000000819 9 7 0.000001505 -0.000003801 -0.000000175 10 6 -0.000000595 0.000007851 0.000002618 11 6 -0.000000296 0.000001934 -0.000000861 12 6 0.000001309 0.000004256 -0.000000428 13 6 -0.000000714 -0.000002040 0.000001351 14 6 0.000001287 0.000002822 -0.000000998 15 6 -0.000001216 -0.000000777 -0.000000991 16 6 -0.000006349 0.000002340 0.000000612 17 6 0.000001686 0.000000507 0.000002156 18 6 -0.000002108 0.000000441 0.000001746 19 6 -0.000003790 -0.000000349 -0.000003810 20 6 -0.000000575 0.000000123 -0.000001564 21 6 -0.000000253 -0.000001094 0.000001686 22 6 -0.000001879 -0.000000243 0.000001024 23 6 0.000002078 -0.000002683 -0.000001137 24 6 0.000000276 -0.000002057 -0.000001038 25 6 0.000000217 -0.000000164 -0.000001528 26 6 0.000000743 0.000000107 -0.000000863 27 6 -0.000002115 0.000000407 0.000001358 28 6 0.000001334 0.000000137 -0.000003506 29 6 -0.000000895 0.000000728 0.000001380 30 6 -0.000001368 0.000001856 0.000000933 31 6 0.000000412 0.000000912 -0.000001552 32 1 0.000001103 -0.000003017 -0.000000292 33 1 0.000002421 -0.000000048 0.000001385 34 1 -0.000001404 -0.000000230 -0.000002624 35 1 0.000000720 0.000000248 0.000000753 36 1 0.000000067 0.000001564 -0.000000049 37 1 0.000001381 -0.000000881 -0.000000117 38 1 0.000000406 -0.000000994 -0.000001244 39 1 -0.000001432 -0.000001634 -0.000001477 40 1 -0.000000745 -0.000001347 0.000000130 41 1 -0.000000871 -0.000000603 -0.000000265 42 1 -0.000000413 0.000000735 0.000000513 43 1 0.000000687 0.000001391 0.000001316 44 1 0.000001147 0.000000051 0.000002951 45 1 0.000001208 -0.000000453 -0.000000592 46 1 -0.000002226 0.000001241 -0.000000276 47 1 -0.000000678 0.000003082 0.000000551 48 1 -0.000001339 0.000001302 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007851 RMS 0.000001974 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 0.000004073 RMS 0.000000845 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= -1.98D-09 DEPred=-2.37D-09 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.41D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00155 0.00230 0.00272 0.00393 0.00714 Eigenvalues --- 0.00904 0.00949 0.01224 0.01514 0.01571 Eigenvalues --- 0.01738 0.01812 0.01903 0.02013 0.02020 Eigenvalues --- 0.02083 0.02091 0.02115 0.02128 0.02129 Eigenvalues --- 0.02136 0.02160 0.02162 0.02166 0.02188 Eigenvalues --- 0.02194 0.02200 0.02215 0.02227 0.02234 Eigenvalues --- 0.02289 0.02435 0.02447 0.03014 0.04314 Eigenvalues --- 0.04484 0.04741 0.05090 0.05375 0.05522 Eigenvalues --- 0.05562 0.05918 0.06190 0.06551 0.06740 Eigenvalues --- 0.07378 0.08298 0.08525 0.09705 0.12648 Eigenvalues --- 0.15315 0.15782 0.15933 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16078 0.16243 0.17115 0.18157 Eigenvalues --- 0.18795 0.19076 0.20131 0.21995 0.22204 Eigenvalues --- 0.22411 0.22847 0.23073 0.23224 0.23686 Eigenvalues --- 0.23857 0.24082 0.24690 0.24741 0.24969 Eigenvalues --- 0.25007 0.25074 0.25126 0.25774 0.26331 Eigenvalues --- 0.26695 0.28187 0.28702 0.29025 0.29766 Eigenvalues --- 0.31099 0.31978 0.33143 0.34338 0.34470 Eigenvalues --- 0.34537 0.34798 0.34919 0.35151 0.35334 Eigenvalues --- 0.35374 0.35387 0.35423 0.35472 0.35480 Eigenvalues --- 0.35675 0.35817 0.35930 0.35968 0.36660 Eigenvalues --- 0.37164 0.38349 0.40749 0.41213 0.41868 Eigenvalues --- 0.42436 0.42824 0.44790 0.45108 0.45767 Eigenvalues --- 0.45907 0.46128 0.46271 0.46605 0.47051 Eigenvalues --- 0.47437 0.48171 0.48532 0.49851 0.50935 Eigenvalues --- 0.51454 0.51883 0.52977 0.54159 0.58524 Eigenvalues --- 0.62389 0.63738 1.26075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.80888787D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89122 0.17970 -0.09281 -0.00239 0.02428 Iteration 1 RMS(Cart)= 0.00010817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31312 0.00000 0.00000 0.00000 0.00000 3.31312 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57338 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50382 0.00000 0.00000 0.00001 0.00001 2.50383 R11 2.57702 0.00000 0.00000 -0.00001 -0.00001 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00001 0.00001 2.61978 R15 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 -0.00002 -0.00001 2.97926 R22 2.89499 0.00000 0.00000 0.00000 0.00001 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00001 2.91588 R24 2.85513 0.00000 0.00000 0.00001 0.00001 2.85514 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06560 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65828 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65691 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62255 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65523 0.00000 0.00000 0.00000 0.00000 2.65523 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64473 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62514 0.00000 0.00000 0.00000 0.00000 2.62514 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00001 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-3.12248 D13 0.02917 0.00000 -0.00001 -0.00001 -0.00002 0.02915 D14 -1.54526 0.00000 0.00001 -0.00004 -0.00004 -1.54530 D15 2.59391 0.00000 0.00001 -0.00006 -0.00005 2.59386 D16 0.55673 0.00000 0.00001 -0.00006 -0.00005 0.55668 D17 1.57389 0.00000 0.00001 -0.00004 -0.00003 1.57386 D18 -0.57012 0.00000 0.00001 -0.00006 -0.00004 -0.57017 D19 -2.60730 0.00000 0.00001 -0.00005 -0.00004 -2.60734 D20 0.00054 0.00000 -0.00002 -0.00004 -0.00006 0.00049 D21 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D22 -0.00128 0.00000 0.00002 0.00004 0.00006 -0.00122 D23 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D24 0.00149 0.00000 -0.00001 -0.00002 -0.00003 0.00145 D25 3.13259 0.00000 0.00000 -0.00002 -0.00002 3.13257 D26 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D27 -3.12108 0.00000 0.00000 0.00002 0.00001 -3.12107 D28 0.01274 0.00000 0.00000 0.00000 0.00000 0.01274 D29 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14134 D30 0.93351 0.00000 0.00002 -0.00004 -0.00002 0.93349 D31 3.04509 0.00000 0.00002 -0.00004 -0.00002 3.04507 D32 -1.11912 0.00000 0.00002 -0.00005 -0.00003 -1.11915 D33 3.06032 0.00000 0.00002 -0.00003 -0.00001 3.06031 D34 -1.11129 0.00000 0.00002 -0.00003 -0.00001 -1.11130 D35 1.00769 0.00000 0.00002 -0.00004 -0.00002 1.00767 D36 -1.13709 0.00000 0.00002 -0.00004 -0.00002 -1.13710 D37 0.97449 0.00000 0.00002 -0.00004 -0.00002 0.97447 D38 3.09347 0.00000 0.00002 -0.00005 -0.00003 3.09344 D39 -1.05926 0.00000 0.00000 0.00000 0.00000 -1.05926 D40 1.07662 0.00000 0.00000 0.00000 0.00000 1.07661 D41 3.14016 0.00000 0.00000 0.00000 0.00001 3.14017 D42 3.11610 0.00000 0.00000 0.00000 0.00000 3.11610 D43 -1.03121 0.00000 0.00000 0.00000 0.00000 -1.03121 D44 1.03234 0.00000 0.00000 0.00001 0.00001 1.03235 D45 1.00379 0.00000 0.00001 0.00000 0.00000 1.00379 D46 3.13967 0.00000 0.00001 0.00000 0.00000 3.13967 D47 -1.07997 0.00000 0.00001 0.00001 0.00001 -1.07996 D48 -0.00999 0.00000 0.00000 0.00002 0.00002 -0.00997 D49 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13874 D50 2.07195 0.00000 0.00000 0.00003 0.00003 2.07197 D51 -1.05682 0.00000 0.00000 0.00002 0.00002 -1.05680 D52 -2.10554 0.00000 0.00000 0.00003 0.00002 -2.10552 D53 1.04887 0.00000 0.00000 0.00002 0.00001 1.04889 D54 1.00984 0.00000 0.00000 0.00002 0.00003 1.00987 D55 3.10430 0.00000 0.00000 0.00002 0.00002 3.10432 D56 -1.08978 0.00000 0.00000 0.00003 0.00003 -1.08975 D57 -1.13980 0.00000 0.00000 0.00001 0.00002 -1.13978 D58 0.95466 0.00000 0.00000 0.00001 0.00001 0.95468 D59 3.04377 0.00000 0.00000 0.00001 0.00002 3.04379 D60 3.08363 0.00000 0.00000 0.00001 0.00002 3.08365 D61 -1.10510 0.00000 0.00000 0.00001 0.00002 -1.10508 D62 0.98401 0.00000 0.00001 0.00002 0.00002 0.98403 D63 2.35948 0.00000 -0.00001 -0.00002 -0.00003 2.35944 D64 -0.81283 0.00000 0.00000 -0.00005 -0.00005 -0.81287 D65 -1.76521 0.00000 -0.00001 -0.00002 -0.00003 -1.76524 D66 1.34567 0.00000 0.00000 -0.00005 -0.00004 1.34563 D67 0.30043 0.00000 -0.00001 -0.00003 -0.00003 0.30039 D68 -2.87188 0.00000 0.00000 -0.00005 -0.00005 -2.87193 D69 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D70 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D71 3.10587 0.00000 0.00000 0.00001 0.00001 3.10588 D72 -0.02224 0.00000 0.00000 0.00002 0.00001 -0.02222 D73 2.88246 0.00000 0.00000 0.00018 0.00018 2.88264 D74 -0.26124 0.00000 0.00000 0.00017 0.00018 -0.26107 D75 -0.27331 0.00000 0.00000 0.00018 0.00018 -0.27313 D76 2.86617 0.00000 0.00000 0.00017 0.00017 2.86634 D77 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.02954 0.00000 0.00000 0.00001 0.00001 -0.02952 D79 -0.00961 0.00000 0.00000 0.00001 0.00001 -0.00960 D80 3.11414 0.00000 0.00000 0.00002 0.00002 3.11416 D81 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D82 0.00026 0.00000 0.00000 -0.00001 0.00000 0.00026 D83 0.00661 0.00000 0.00000 -0.00001 -0.00001 0.00661 D84 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D85 0.00601 0.00000 0.00000 -0.00001 0.00000 0.00601 D86 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D87 -3.11797 0.00000 0.00000 -0.00001 -0.00001 -3.11798 D88 0.01462 0.00000 0.00000 -0.00001 -0.00001 0.01461 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D91 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D92 -3.13192 0.00000 0.00000 -0.00001 -0.00001 -3.13192 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00364 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D100 0.00500 0.00000 0.00000 0.00001 0.00000 0.00500 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.01163 0.00000 0.00000 -0.00001 -0.00001 0.01162 D103 -0.00016 0.00000 0.00000 0.00001 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14111 D105 -0.00956 0.00000 0.00000 0.00002 0.00001 -0.00955 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13878 D108 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00084 D109 3.14118 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D112 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D121 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13889 D122 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 -0.00001 -0.00001 -0.00336 D124 3.14018 0.00000 0.00000 0.00001 0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000676 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.110227D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978141 7.975937 6.704678 2 9 0 -1.998073 10.821497 2.785575 3 9 0 2.381711 9.348778 -0.089230 4 8 0 1.104257 8.428463 4.462746 5 7 0 1.121977 11.240676 5.080698 6 7 0 2.155566 10.965273 5.923470 7 7 0 2.676458 12.712328 4.569878 8 7 0 -0.489591 7.369584 6.503744 9 7 0 3.757942 4.170466 12.011693 10 6 0 3.056008 11.872711 5.575190 11 6 0 1.455699 12.281364 4.286200 12 6 0 -0.097085 10.448730 5.107234 13 6 0 -0.043276 9.199545 4.169379 14 6 0 -1.346420 8.336921 4.377288 15 6 0 -1.369020 7.104275 3.449402 16 6 0 -1.470309 7.887626 5.814482 17 6 0 -2.190797 7.267331 8.068610 18 6 0 -0.869749 7.017209 7.789520 19 6 0 2.975570 4.654845 11.298580 20 6 0 0.119051 6.417398 8.703047 21 6 0 -0.124653 6.330655 10.085762 22 6 0 0.804704 5.752196 10.938781 23 6 0 2.012209 5.250054 10.421887 24 6 0 2.270851 5.338001 9.043615 25 6 0 1.331887 5.915847 8.198809 26 6 0 0.076136 9.648594 2.709579 27 6 0 1.189978 9.288167 1.942687 28 6 0 1.292501 9.713995 0.624376 29 6 0 0.322125 10.497631 0.013532 30 6 0 -0.793626 10.864970 0.765021 31 6 0 -0.893396 10.438898 2.082256 32 1 0 4.016745 11.935178 6.067943 33 1 0 0.789346 12.687516 3.538832 34 1 0 0.936892 7.991140 5.321434 35 1 0 -2.205916 8.969086 4.142106 36 1 0 -2.741489 7.060937 8.974182 37 1 0 -1.040728 6.732642 10.504513 38 1 0 0.606739 5.693599 12.003238 39 1 0 3.201470 4.951683 8.642786 40 1 0 1.530259 5.975447 7.135474 41 1 0 1.968654 8.678255 2.380568 42 1 0 0.438484 10.809492 -1.017852 43 1 0 -1.584629 11.474870 0.343805 44 1 0 -0.933891 11.091869 4.832765 45 1 0 -0.231221 10.124431 6.139368 46 1 0 -0.487813 6.482602 3.621884 47 1 0 -2.262443 6.503904 3.639506 48 1 0 -1.380315 7.410394 2.400915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941368 0.000000 3 F 8.761843 5.442050 0.000000 4 O 4.679424 4.261920 4.816571 0.000000 5 N 5.486966 3.895897 5.647510 2.879362 0.000000 6 N 5.991774 5.207664 6.230309 3.110365 1.361770 7 N 7.678884 5.348852 5.753923 4.564514 2.200706 8 N 2.569225 5.293015 7.458478 2.797722 4.428043 9 N 9.381941 12.747124 13.234094 9.064170 10.245724 10 C 7.271283 5.867771 6.237833 4.112142 2.093912 11 C 6.636616 4.038766 5.348079 3.872922 1.351158 12 C 4.119104 3.023708 5.861532 2.437225 1.453958 13 C 4.066742 2.892555 4.902916 1.413316 2.520820 14 C 2.865234 3.021808 5.905302 2.453875 3.875509 15 C 3.734419 3.828070 5.623851 2.982858 5.096667 16 C 1.753227 4.249755 7.199086 2.957716 4.301318 17 C 1.726945 6.370219 9.580741 5.020742 5.974073 18 C 2.557607 6.386328 8.836453 4.117737 5.398366 19 C 8.220721 11.629101 12.331581 8.029360 9.245055 20 C 4.001889 7.674294 9.540270 4.795327 6.114842 21 C 4.720283 8.773260 10.905108 6.126118 7.121310 22 C 6.097750 10.001407 11.706382 7.013641 8.033754 23 C 6.793502 10.268233 11.288031 6.814545 8.075170 24 C 6.323073 9.351765 9.975344 5.647677 7.201819 25 C 5.005271 8.028520 9.032095 4.508128 6.174179 26 C 5.299736 2.384076 3.638530 2.370516 3.041499 27 C 6.463105 3.636651 2.356393 2.664045 3.696489 28 C 7.630813 4.089648 1.352403 4.052298 4.713666 29 C 7.875413 3.629384 2.360576 4.968772 5.183440 30 C 6.956878 2.352705 3.620959 4.817852 4.736640 31 C 5.637298 1.364313 4.077994 3.701243 3.700707 32 H 8.062844 6.942064 6.875578 4.832835 3.136346 33 H 6.812894 3.437896 5.181277 4.369476 2.140407 34 H 4.152238 4.801617 5.762462 0.978063 3.263694 35 H 2.854724 2.305386 6.252575 3.369321 4.137142 36 H 2.458429 7.279652 10.659588 6.083826 6.896071 37 H 4.442757 8.787335 11.436112 6.631721 7.376817 38 H 6.792287 10.864884 12.756906 8.036543 8.885781 39 H 7.147724 9.787588 9.810940 5.827438 7.520917 40 H 4.951082 7.406413 8.018770 3.652703 5.666696 41 H 6.607720 4.526858 2.592319 2.268270 3.817535 42 H 8.907291 4.516968 2.602337 6.012446 6.151861 43 H 7.392234 2.561264 4.521022 5.785878 5.460652 44 H 4.170377 2.323052 6.185274 3.374121 2.076104 45 H 3.532870 3.854296 6.798859 2.733289 2.048885 46 H 4.235021 4.669723 5.497408 2.651059 5.230568 47 H 3.474822 4.409161 6.600375 3.964382 5.997362 48 H 4.625501 3.487866 4.910294 3.385367 5.302241 6 7 8 9 10 6 N 0.000000 7 N 2.270625 0.000000 8 N 4.501394 6.504507 0.000000 9 N 9.263016 11.380405 7.655938 0.000000 10 C 1.324968 1.363696 5.806173 10.062100 0.000000 11 C 2.214172 1.325313 5.729506 11.435480 2.095108 12 C 2.451019 3.620106 3.403739 10.096999 3.491232 13 C 3.321074 4.460605 2.999536 10.061947 4.327549 14 C 4.643579 5.946834 2.488315 10.084543 5.772189 15 C 5.783686 7.005114 3.189481 10.402202 6.843818 16 C 4.757180 6.482474 1.305855 8.919490 6.035373 17 C 6.096496 8.098104 2.313733 7.779844 7.413207 18 C 5.312427 7.441509 1.386329 6.880858 6.625008 19 C 8.329809 10.501806 6.509040 1.164155 9.212018 20 C 5.705840 7.952959 2.472658 5.407159 6.940436 21 C 6.633533 8.888023 3.747453 4.842538 7.821525 22 C 7.358963 9.618202 4.894966 3.517758 8.443766 23 C 7.274616 9.506459 5.109135 2.596262 8.272822 24 C 6.435432 8.634787 4.265949 3.519099 7.439683 25 C 5.599314 7.821072 2.881732 4.844603 6.733514 26 C 4.048057 4.428189 4.462020 11.405915 4.694472 27 C 4.426248 4.564716 5.225434 11.583185 4.832909 28 C 5.512800 5.145126 6.575643 12.902716 5.681599 29 C 6.205446 5.586417 7.250270 13.992631 6.347992 30 C 5.942843 5.470937 6.726299 13.857156 6.242832 31 C 4.932358 4.909236 5.397528 12.630198 5.463900 32 H 2.103705 2.155117 6.429746 9.781916 1.081537 33 H 3.243328 2.150550 6.221478 12.375058 3.154111 34 H 3.270028 5.087292 1.954237 8.204598 4.429633 35 H 5.116692 6.167043 3.328890 10.978376 6.178399 36 H 6.966479 8.982776 3.356988 7.734591 8.265428 37 H 7.008382 9.208367 4.088472 5.644783 8.215948 38 H 8.194693 10.430779 5.852803 3.500012 9.246630 39 H 6.682205 8.780195 4.903639 3.502784 7.571786 40 H 5.172846 7.299426 2.534264 5.656681 6.288095 41 H 4.221083 4.644116 4.975558 10.783333 4.646773 42 H 7.152243 6.312847 8.322782 14.995483 7.172870 43 H 6.736572 6.127631 7.483136 14.766076 7.004369 44 H 3.278782 3.966059 4.104263 11.020713 4.132821 45 H 2.539760 4.197036 2.790825 9.265382 3.765722 46 H 5.690263 7.051297 3.015271 9.683042 6.739982 47 H 6.681251 7.987670 3.477969 10.572771 7.801083 48 H 6.127643 7.019424 4.198602 11.369515 7.047642 11 12 13 14 15 11 C 0.000000 12 C 2.538460 0.000000 13 C 3.429020 1.562988 0.000000 14 C 4.839298 2.559961 1.576557 0.000000 15 C 5.956637 3.943553 2.581884 1.543016 0.000000 16 C 5.495644 2.990853 2.542424 1.510874 2.493492 17 C 7.262512 4.824383 4.852762 3.934825 4.694570 18 C 6.737379 4.423461 4.307095 3.689469 4.369608 19 C 10.471259 9.019040 8.977373 8.952183 9.299719 20 C 7.461988 5.406314 5.321732 4.954227 5.503357 21 C 8.458331 6.461041 6.575769 6.172884 6.796191 22 C 9.344017 7.541724 7.643826 7.373014 7.914796 23 C 9.348565 7.727929 7.675764 7.572735 7.967835 24 C 8.456226 6.871810 6.635125 6.622144 6.903884 25 C 7.472860 5.669817 5.376807 5.257276 5.591433 26 C 3.364581 2.533569 1.531966 2.554487 3.018174 27 C 3.810759 3.608018 2.546945 3.642179 3.686198 28 C 4.475150 4.750453 3.823089 4.790051 4.677084 29 C 4.766800 5.111157 4.369166 5.147337 5.116644 30 C 4.411841 4.417379 3.863460 4.443544 4.656158 31 C 3.710835 3.128050 2.571922 3.144950 3.635247 32 H 3.139014 4.478402 5.250905 6.676025 7.694209 33 H 1.080530 2.873640 3.640988 4.918556 5.986579 34 H 4.443747 2.674835 1.936027 2.494893 3.099720 35 H 4.939572 2.750997 2.175056 1.092555 2.158183 36 H 8.175966 5.781289 5.911017 4.970491 5.692867 37 H 8.699878 6.620453 6.871277 6.341140 7.072516 38 H 10.181948 8.406041 8.607179 8.304042 8.891667 39 H 8.703549 7.321074 6.970228 7.094901 7.245293 40 H 6.920152 5.174193 4.654948 4.632433 4.823608 41 H 4.108157 3.851827 2.742162 3.884986 3.841861 42 H 5.597687 6.159031 5.452650 6.197340 6.078821 43 H 5.043462 5.094704 4.710403 5.115902 5.365941 44 H 2.724661 1.090507 2.194121 2.822655 4.243105 45 H 3.306402 1.090167 2.184398 2.746596 4.201411 46 H 6.151764 4.253129 2.806982 2.178610 1.092133 47 H 6.900858 4.733356 3.531565 2.177928 1.093064 48 H 5.943368 4.266418 2.848894 2.183036 1.092319 16 17 18 19 20 16 C 0.000000 17 C 2.446418 0.000000 18 C 2.240329 1.373178 0.000000 19 C 7.764796 6.629415 5.716708 0.000000 20 C 3.609909 2.541711 1.473781 4.243004 0.000000 21 C 4.741179 3.035657 2.509831 3.727017 1.406704 22 C 5.999516 4.416621 3.784428 2.458922 2.431279 23 C 6.349244 5.222315 4.284609 1.432107 2.810898 24 C 5.560951 4.957747 3.775694 2.459308 2.431322 25 C 4.174354 3.775283 2.495540 3.728324 1.405980 26 C 3.890105 6.287178 5.798679 10.349647 6.809121 27 C 4.901983 7.282880 6.601907 10.591919 7.422309 28 C 6.156780 8.575322 7.955329 11.931737 8.803946 29 C 6.608780 9.035148 8.602319 12.981958 9.601938 30 C 5.900808 8.260599 8.009659 12.795638 9.144733 31 C 4.557558 6.897718 6.654425 11.548368 7.812323 32 H 6.823100 8.020289 7.143393 9.024791 7.251323 33 H 5.772658 7.666716 7.278278 11.380557 8.150632 34 H 2.459356 4.225318 3.209975 7.142363 3.818486 35 H 2.123090 4.279442 4.347274 9.832374 5.720032 36 H 3.504713 1.079778 2.215569 6.623962 2.944546 37 H 4.849219 2.746302 2.735215 4.591126 2.165583 38 H 6.886842 5.077809 4.656971 2.680842 3.413647 39 H 6.200370 5.896477 4.644275 2.681862 3.413686 40 H 3.795373 4.047958 2.696865 4.600475 2.155020 41 H 4.923752 7.186484 6.330274 9.835276 6.964643 42 H 7.672130 10.100683 9.677948 14.000392 10.671851 43 H 6.542912 8.817223 8.707495 13.686317 9.917534 44 H 3.393919 5.165035 5.034815 9.926023 6.159420 45 H 2.577632 3.965467 3.575688 8.174188 4.520756 46 H 2.783321 4.825901 4.219108 8.617853 5.117690 47 H 2.696791 4.494988 4.407459 9.461354 5.596289 48 H 3.447939 5.727138 5.427000 10.282764 6.553701 21 22 23 24 25 21 C 0.000000 22 C 1.387790 0.000000 23 C 2.418028 1.406199 0.000000 24 C 2.794615 2.431625 1.405085 0.000000 25 C 2.419539 2.795023 2.418304 1.388977 0.000000 26 C 8.090557 9.134139 9.087091 7.969818 6.755883 27 C 8.762694 9.673739 9.427579 8.197273 7.108568 28 C 10.147568 11.059871 10.790550 9.538872 8.473459 29 C 10.909313 11.921120 11.778256 10.581197 9.434571 30 C 10.386710 11.497848 11.517598 10.415063 9.180023 31 C 9.029105 10.163009 10.242856 9.191960 7.926039 32 H 8.043925 8.501266 8.225927 7.444831 6.926861 33 H 9.171007 10.141900 10.207237 9.301230 8.238036 34 H 5.155862 6.048548 5.889353 4.761641 3.569615 35 H 6.827885 8.099814 8.429675 7.566440 6.188308 36 H 2.935431 4.260040 5.288931 5.300650 4.301724 37 H 1.084500 2.134358 3.394896 3.878893 3.407746 38 H 2.148835 1.084294 2.161654 3.413955 3.879293 39 H 3.879025 3.414220 2.160687 1.084415 2.149900 40 H 3.401339 3.878326 3.399850 2.143786 1.083321 41 H 8.322450 9.119189 8.741697 7.459546 6.472117 42 H 11.986131 12.987356 12.816068 11.598617 10.473431 43 H 11.113065 12.276458 12.379552 11.323100 10.055341 44 H 7.135685 8.295676 8.604917 7.817201 6.576869 45 H 5.475227 6.574491 6.865311 6.132286 4.939310 46 H 6.475855 7.465995 7.349104 6.189952 4.957899 47 H 6.793701 7.953105 8.114523 7.149440 5.835432 48 H 7.861259 8.967669 8.972863 7.858199 6.573072 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414932 1.389167 0.000000 29 C 2.837260 2.436722 1.388829 0.000000 30 C 2.453031 2.794260 2.386724 1.394480 0.000000 31 C 1.399324 2.384137 2.725627 2.400116 1.388020 32 H 5.659989 5.658181 6.479782 7.236895 7.239199 33 H 3.229765 3.776739 4.193930 4.176318 3.677160 34 H 3.210894 3.627983 5.015679 5.902056 5.658135 35 H 2.778781 4.058492 5.016796 5.076669 4.122335 36 H 7.340315 8.358164 9.645260 10.074217 9.255007 37 H 8.397092 9.209323 10.580621 11.229123 10.582765 38 H 10.114130 10.699335 12.087695 12.919473 12.449965 39 H 8.187285 8.230584 9.519384 10.654210 10.629531 40 H 5.932540 6.168869 7.511835 8.522429 8.360057 41 H 2.152076 1.081697 2.148057 3.409406 3.875811 42 H 3.920806 3.412325 2.150901 1.083766 2.167904 43 H 3.419110 3.877698 3.384861 2.167899 1.084014 44 H 2.758825 4.014562 4.956400 5.015546 4.076481 45 H 3.476254 4.509022 5.736316 6.162089 5.454201 46 H 3.342730 3.675035 4.753575 5.458632 5.240261 47 H 4.027753 4.748740 5.659799 5.981433 5.425770 48 H 2.688133 3.215962 3.950521 4.257809 3.867098 31 32 33 34 35 31 C 0.000000 32 H 6.498772 0.000000 33 H 3.163782 4.168755 0.000000 34 H 4.453510 5.059467 5.025474 0.000000 35 H 2.850621 7.157378 4.812718 3.496346 0.000000 36 H 7.894600 8.824861 8.583019 5.266719 5.222722 37 H 9.202851 8.504562 9.345074 5.688507 6.843944 38 H 11.099287 9.263540 10.981548 7.073486 8.968681 39 H 9.482511 7.487569 9.576628 5.039642 8.101572 40 H 7.164601 6.545276 7.650926 2.775940 5.646337 41 H 3.373453 5.329068 4.336649 3.191450 4.540334 42 H 3.394394 8.017457 4.940997 6.955434 6.083183 43 H 2.138517 8.022034 4.161066 6.578088 4.592608 44 H 2.827244 5.171618 2.681399 3.654196 2.569292 45 H 4.122806 4.618346 3.791273 2.566016 3.036988 46 H 4.264649 7.483638 6.335535 2.682152 3.066775 47 H 4.447865 8.650101 6.896421 3.908516 2.516530 48 H 3.083905 7.940341 5.818101 3.773081 2.478484 36 37 38 39 40 36 H 0.000000 37 H 2.311337 0.000000 38 H 4.717566 2.457628 0.000000 39 H 6.314867 4.963274 4.309954 0.000000 40 H 4.775664 4.305084 4.962606 2.472454 0.000000 41 H 8.262984 8.879205 10.166552 7.390707 5.486938 42 H 11.135736 12.311526 13.991049 11.630819 9.541315 43 H 9.762404 11.226066 13.197256 11.590160 9.277551 44 H 6.055341 7.154230 9.106621 8.325824 6.127991 45 H 4.870586 5.586951 7.397258 6.693862 4.616179 46 H 5.836148 6.909329 8.489268 6.415916 4.083520 47 H 5.385029 6.976621 8.879235 7.569449 5.185137 48 H 6.721811 8.138978 9.954917 8.123975 5.739909 41 42 43 44 45 41 H 0.000000 42 H 4.293350 0.000000 43 H 4.959363 2.527810 0.000000 44 H 4.501508 6.016051 4.552023 0.000000 45 H 4.589059 7.221053 6.102782 1.771128 0.000000 46 H 3.520794 6.411486 6.072195 4.786498 4.434691 47 H 4.920865 6.893771 6.002631 4.923245 4.845967 48 H 3.580989 5.152656 4.559979 4.434686 4.760509 46 47 48 46 H 0.000000 47 H 1.774846 0.000000 48 H 1.774295 1.770306 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): 0.2270593 0.0712614 0.0647990 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 3103.1623864107 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000233 -0.000003 0.000028 Rot= 1.000000 0.000001 -0.000003 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2427 621. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1337 714. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 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 0.000001138 0.000001630 0.000001003 2 9 -0.000000013 0.000001714 0.000000246 3 9 -0.000002053 0.000000066 0.000000363 4 8 -0.000000089 0.000000891 0.000003034 5 7 0.000002956 0.000000004 0.000000060 6 7 -0.000001050 -0.000001527 0.000001326 7 7 0.000002550 -0.000000312 -0.000000398 8 7 0.000002365 -0.000000922 0.000000192 9 7 0.000001011 -0.000003562 -0.000000592 10 6 0.000001082 -0.000001367 -0.000001402 11 6 0.000002820 0.000000072 -0.000000981 12 6 0.000000879 0.000001100 0.000000897 13 6 -0.000000571 0.000000591 -0.000001426 14 6 -0.000002142 0.000000075 -0.000000379 15 6 -0.000000005 0.000000314 0.000000210 16 6 -0.000004734 0.000001806 0.000000294 17 6 0.000000588 0.000001374 0.000000414 18 6 -0.000000194 0.000000312 -0.000000472 19 6 -0.000002359 -0.000000980 -0.000002681 20 6 -0.000000198 -0.000000403 -0.000000827 21 6 -0.000000206 -0.000000504 -0.000000086 22 6 -0.000000179 -0.000001003 0.000000815 23 6 0.000000457 -0.000002040 -0.000001243 24 6 0.000000636 -0.000002207 -0.000000917 25 6 -0.000000859 -0.000000145 -0.000000621 26 6 -0.000000029 0.000000395 0.000000564 27 6 -0.000001875 0.000000803 0.000001021 28 6 0.000001502 -0.000000301 -0.000001834 29 6 -0.000001622 0.000000809 0.000001432 30 6 -0.000000723 0.000001742 0.000000319 31 6 0.000000573 0.000001529 0.000000621 32 1 0.000001475 -0.000002395 -0.000000548 33 1 0.000001321 -0.000000461 0.000001050 34 1 0.000001381 -0.000001212 -0.000002295 35 1 0.000000026 0.000000404 0.000001337 36 1 -0.000000111 0.000001599 0.000000185 37 1 0.000000867 -0.000000583 0.000000057 38 1 0.000000410 -0.000001108 -0.000001032 39 1 -0.000001390 -0.000001738 -0.000001325 40 1 -0.000000993 -0.000000953 -0.000000533 41 1 -0.000000463 -0.000001027 -0.000000433 42 1 -0.000000582 0.000000883 0.000000187 43 1 0.000000508 0.000001579 0.000000851 44 1 0.000001493 0.000000259 0.000002264 45 1 0.000001926 0.000000102 0.000000040 46 1 -0.000002367 0.000000895 -0.000000454 47 1 -0.000001530 0.000002150 0.000000558 48 1 -0.000001625 0.000001651 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004734 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003736 RMS 0.000000682 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= -1.38D-09 DEPred=-1.11D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.27D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00145 0.00230 0.00271 0.00395 0.00507 Eigenvalues --- 0.00793 0.00910 0.01249 0.01518 0.01569 Eigenvalues --- 0.01739 0.01811 0.01888 0.02010 0.02022 Eigenvalues --- 0.02083 0.02091 0.02114 0.02129 0.02129 Eigenvalues --- 0.02137 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02214 0.02226 0.02228 0.02239 Eigenvalues --- 0.02293 0.02434 0.02451 0.03077 0.04306 Eigenvalues --- 0.04470 0.04741 0.05097 0.05421 0.05521 Eigenvalues --- 0.05597 0.05943 0.06551 0.06697 0.07017 Eigenvalues --- 0.07363 0.08294 0.08523 0.09758 0.12767 Eigenvalues --- 0.15604 0.15834 0.15934 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16024 0.16069 0.16305 0.17274 0.18214 Eigenvalues --- 0.19060 0.19270 0.21003 0.21906 0.22140 Eigenvalues --- 0.22523 0.22899 0.23003 0.23321 0.23639 Eigenvalues --- 0.23987 0.24096 0.24689 0.24764 0.24959 Eigenvalues --- 0.25002 0.25123 0.25210 0.25775 0.26687 Eigenvalues --- 0.27110 0.28215 0.28766 0.29041 0.29941 Eigenvalues --- 0.31347 0.32134 0.34121 0.34451 0.34510 Eigenvalues --- 0.34612 0.34791 0.34926 0.35249 0.35346 Eigenvalues --- 0.35384 0.35400 0.35447 0.35476 0.35564 Eigenvalues --- 0.35661 0.35841 0.35915 0.36108 0.36838 Eigenvalues --- 0.38277 0.39013 0.40627 0.41199 0.41859 Eigenvalues --- 0.42438 0.43788 0.44790 0.45184 0.45707 Eigenvalues --- 0.45898 0.46144 0.46276 0.46812 0.47360 Eigenvalues --- 0.47473 0.48305 0.49118 0.50172 0.50959 Eigenvalues --- 0.51748 0.52742 0.53145 0.54312 0.58277 Eigenvalues --- 0.62642 0.63766 1.26000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.55068089D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.31907 -0.10921 -0.15944 -0.15291 0.10249 Iteration 1 RMS(Cart)= 0.00012545 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31312 0.00000 0.00000 0.00000 0.00000 3.31312 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 -0.00001 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00001 2.50383 R11 2.57701 0.00000 0.00000 0.00000 -0.00001 2.57700 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61979 R15 2.19993 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04191 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97926 0.00000 0.00000 0.00000 -0.00001 2.97925 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85514 0.00000 0.00000 0.00000 0.00000 2.85514 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65523 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62514 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62297 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86215 0.00000 -0.00001 0.00001 0.00000 1.86215 A3 1.90944 0.00000 0.00000 0.00001 0.00000 1.90945 A4 2.11172 0.00000 0.00001 -0.00001 0.00000 2.11172 A5 2.26184 0.00000 -0.00001 0.00000 -0.00001 2.26184 A6 1.78711 0.00000 0.00000 -0.00001 0.00000 1.78710 A7 1.78641 0.00000 0.00000 -0.00001 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00001 0.00000 2.01120 A10 2.12173 0.00000 0.00000 -0.00001 -0.00001 2.12172 A11 2.15023 0.00000 0.00001 0.00000 0.00001 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00001 0.00000 0.00001 2.14589 A14 2.20664 0.00000 0.00000 0.00000 0.00000 2.20664 A15 1.97742 0.00000 0.00000 -0.00001 -0.00001 1.97741 A16 1.89395 0.00000 0.00000 0.00001 0.00001 1.89396 A17 1.85717 0.00000 0.00000 -0.00001 0.00000 1.85717 A18 1.92490 0.00000 0.00001 0.00001 0.00001 1.92491 A19 1.91196 0.00000 -0.00001 0.00000 -0.00001 1.91195 A20 1.89580 0.00000 -0.00001 0.00000 -0.00001 1.89580 A21 1.91713 0.00000 0.00000 -0.00001 -0.00001 1.91711 A22 1.92329 0.00000 0.00000 0.00001 0.00001 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90680 0.00000 0.00000 0.00000 0.00001 1.90681 A25 1.91791 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A28 1.93471 0.00000 0.00000 0.00000 0.00000 1.93471 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88103 A30 1.91056 0.00000 -0.00001 0.00000 -0.00001 1.91055 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89785 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A34 1.92427 0.00000 0.00000 0.00000 -0.00001 1.92427 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93210 A36 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13949 0.00000 0.00001 0.00000 0.00001 2.13950 A41 2.16334 0.00000 -0.00001 0.00000 -0.00002 2.16332 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10399 0.00000 0.00000 -0.00001 -0.00001 2.10398 A44 2.24757 0.00000 0.00000 0.00001 0.00001 2.24758 A45 1.98888 0.00000 0.00000 0.00000 0.00000 1.98888 A46 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A47 2.20633 0.00000 0.00000 0.00000 0.00001 2.20634 A48 2.11547 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A50 2.07142 0.00000 0.00000 0.00000 0.00000 2.07141 A51 2.11048 0.00000 0.00000 0.00000 0.00000 2.11048 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07468 0.00000 0.00000 0.00000 -0.00001 2.07468 A54 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A55 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A58 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A59 2.09011 0.00000 0.00000 0.00000 0.00000 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D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13007 D107 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D108 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D112 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00069 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14119 D117 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000788 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-8.036703D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.976066 6.704748 2 9 0 -1.998065 10.821508 2.785560 3 9 0 2.381709 9.348691 -0.089209 4 8 0 1.104255 8.428497 4.462789 5 7 0 1.121982 11.240707 5.080669 6 7 0 2.155536 10.965385 5.923504 7 7 0 2.676484 12.712301 4.569750 8 7 0 -0.489612 7.369594 6.503760 9 7 0 3.757946 4.170373 12.011625 10 6 0 3.055996 11.872784 5.575155 11 6 0 1.455732 12.281315 4.286077 12 6 0 -0.097082 10.448769 5.107237 13 6 0 -0.043281 9.199567 4.169402 14 6 0 -1.346425 8.336951 4.377315 15 6 0 -1.369027 7.104286 3.449451 16 6 0 -1.470324 7.887671 5.814515 17 6 0 -2.190782 7.267448 8.068672 18 6 0 -0.869756 7.017249 7.789551 19 6 0 2.975571 4.654771 11.298528 20 6 0 0.119042 6.417400 8.703055 21 6 0 -0.124743 6.330433 10.085745 22 6 0 0.804617 5.751953 10.938742 23 6 0 2.012209 5.250005 10.421856 24 6 0 2.270928 5.338168 9.043613 25 6 0 1.331960 5.916037 8.198827 26 6 0 0.076137 9.648589 2.709591 27 6 0 1.189974 9.288134 1.942709 28 6 0 1.292503 9.713934 0.624387 29 6 0 0.322136 10.497568 0.013528 30 6 0 -0.793616 10.864931 0.765007 31 6 0 -0.893390 10.438887 2.082248 32 1 0 4.016714 11.935288 6.067938 33 1 0 0.789409 12.687398 3.538645 34 1 0 0.936863 7.991130 5.321449 35 1 0 -2.205918 8.969111 4.142119 36 1 0 -2.741464 7.061117 8.974263 37 1 0 -1.040891 6.732251 10.504497 38 1 0 0.606586 5.693182 12.003177 39 1 0 3.201611 4.952001 8.642788 40 1 0 1.530397 5.975799 7.135514 41 1 0 1.968643 8.678223 2.380605 42 1 0 0.438500 10.809406 -1.017861 43 1 0 -1.584612 11.474829 0.343777 44 1 0 -0.933899 11.091901 4.832790 45 1 0 -0.231193 10.124476 6.139376 46 1 0 -0.487833 6.482604 3.621960 47 1 0 -2.262463 6.503937 3.639554 48 1 0 -1.380299 7.410385 2.400958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941366 0.000000 3 F 8.761837 5.442050 0.000000 4 O 4.679415 4.261924 4.816568 0.000000 5 N 5.486930 3.895888 5.647501 2.879342 0.000000 6 N 5.991733 5.207667 6.230375 3.110415 1.361766 7 N 7.678852 5.348818 5.753839 4.564463 2.200706 8 N 2.569224 5.293029 7.458454 2.797722 4.428085 9 N 9.381947 12.747138 13.234016 9.064139 10.245784 10 C 7.271247 5.867756 6.237846 4.112148 2.093908 11 C 6.636584 4.038726 5.347975 3.872851 1.351159 12 C 4.119068 3.023716 5.861538 2.437216 1.453956 13 C 4.066725 2.892558 4.902915 1.413317 2.520812 14 C 2.865246 3.021811 5.905289 2.453879 3.875505 15 C 3.734456 3.828077 5.623832 2.982871 5.096663 16 C 1.753225 4.249762 7.199076 2.957722 4.301329 17 C 1.726946 6.370224 9.580723 5.020726 5.974056 18 C 2.557608 6.386344 8.836430 4.117728 5.398393 19 C 8.220726 11.629116 12.331509 8.029331 9.245113 20 C 4.001891 7.674312 9.540232 4.795312 6.114888 21 C 4.720281 8.773357 10.905130 6.126168 7.121509 22 C 6.097749 10.001490 11.706385 7.013675 8.033938 23 C 6.793509 10.268250 11.287969 6.814519 8.075227 24 C 6.323083 9.351714 9.975220 5.647584 7.201734 25 C 5.005281 8.028460 9.031978 4.508024 6.174068 26 C 5.299730 2.384077 3.638528 2.370518 3.041486 27 C 6.463096 3.636651 2.356393 2.664044 3.696479 28 C 7.630810 4.089649 1.352401 4.052297 4.713657 29 C 7.875413 3.629384 2.360575 4.968771 5.183428 30 C 6.956878 2.352705 3.620960 4.817854 4.736630 31 C 5.637297 1.364314 4.077993 3.701247 3.700698 32 H 8.062802 6.942052 6.875622 4.832857 3.136339 33 H 6.812869 3.437833 5.181091 4.369372 2.140411 34 H 4.152215 4.801622 5.762445 0.978063 3.263739 35 H 2.854735 2.305392 6.252563 3.369324 4.137142 36 H 2.458423 7.279645 10.659569 6.083805 6.896032 37 H 4.442753 8.787502 11.436194 6.631827 7.377133 38 H 6.792281 10.865008 12.756943 8.036608 8.886044 39 H 7.147736 9.787485 9.810753 5.827290 7.520729 40 H 4.951103 7.406284 8.018588 3.652504 5.666432 41 H 6.607706 4.526857 2.592321 2.268264 3.817526 42 H 8.907292 4.516969 2.602334 6.012444 6.151848 43 H 7.392238 2.561264 4.521022 5.785880 5.460642 44 H 4.170314 2.323083 6.185314 3.374121 2.076110 45 H 3.532840 3.854319 6.798850 2.733260 2.048881 46 H 4.235041 4.669738 5.497409 2.651083 5.230571 47 H 3.474874 4.409153 6.600351 3.964397 5.997355 48 H 4.625544 3.487880 4.910261 3.385367 5.302228 6 7 8 9 10 6 N 0.000000 7 N 2.270628 0.000000 8 N 4.501468 6.504542 0.000000 9 N 9.263106 11.380492 7.655935 0.000000 10 C 1.324971 1.363692 5.806235 10.062207 0.000000 11 C 2.214174 1.325314 5.729527 11.435544 2.095105 12 C 2.451015 3.620102 3.403773 10.097033 3.491227 13 C 3.321112 4.460572 2.999540 10.061938 4.327557 14 C 4.643609 5.946808 2.488308 10.084526 5.772196 15 C 5.783734 7.005074 3.189446 10.402141 6.843831 16 C 4.757212 6.482478 1.305856 8.919489 6.035395 17 C 6.096471 8.098095 2.313733 7.779853 7.413192 18 C 5.312466 7.441542 1.386331 6.880860 6.625050 19 C 8.329898 10.501890 6.509037 1.164156 9.212122 20 C 5.705908 7.953018 2.472657 5.407160 6.940509 21 C 6.633754 8.888268 3.747479 4.842535 7.821775 22 C 7.359176 9.618440 4.894983 3.517759 8.444013 23 C 7.274702 9.506538 5.109133 2.596261 8.272920 24 C 6.435369 8.634684 4.265926 3.519099 7.439606 25 C 5.599223 7.820943 2.881702 4.844603 6.733409 26 C 4.048097 4.428129 4.462018 11.405893 4.694471 27 C 4.426309 4.564644 5.225418 11.583135 4.832920 28 C 5.512858 5.145046 6.575628 12.902661 5.681605 29 C 6.205484 5.586337 7.250259 13.992588 6.347984 30 C 5.942868 5.470872 6.726298 13.857137 6.242820 31 C 4.932382 4.909183 5.397532 12.630190 5.463891 32 H 2.103701 2.155117 6.429812 9.782039 1.081537 33 H 3.243329 2.150547 6.221482 12.375109 3.154106 34 H 3.270142 5.087316 1.954225 8.204581 4.429709 35 H 5.116711 6.167025 3.328890 10.978373 6.178402 36 H 6.966423 8.982749 3.356990 7.734617 8.265387 37 H 7.008713 9.208751 4.088522 5.644775 8.216323 38 H 8.194986 10.431124 5.852828 3.500013 9.246976 39 H 6.682033 8.779957 4.903603 3.502787 7.571579 40 H 5.172596 7.299118 2.534209 5.656676 6.287814 41 H 4.221158 4.644048 4.975534 10.783268 4.646795 42 H 7.152279 6.312763 8.322769 14.995432 7.172860 43 H 6.736586 6.127571 7.483139 14.766065 7.004350 44 H 3.278761 3.966075 4.104278 11.020737 4.132813 45 H 2.539725 4.197041 2.790865 9.265413 3.765706 46 H 5.690328 7.051265 3.015215 9.682950 6.740010 47 H 6.681292 7.987631 3.477936 10.572720 7.801094 48 H 6.127682 7.019363 4.198567 11.369439 7.047640 11 12 13 14 15 11 C 0.000000 12 C 2.538456 0.000000 13 C 3.428968 1.562989 0.000000 14 C 4.839258 2.559965 1.576553 0.000000 15 C 5.956580 3.943560 2.581886 1.543018 0.000000 16 C 5.495638 2.990863 2.542424 1.510876 2.493488 17 C 7.262503 4.824363 4.852746 3.934830 4.694583 18 C 6.737404 4.423478 4.307093 3.689469 4.369590 19 C 10.471321 9.019074 8.977365 8.952167 9.299660 20 C 7.462033 5.406344 5.321731 4.954220 5.503320 21 C 8.458548 6.461191 6.575840 6.172908 6.796138 22 C 9.344222 7.541856 7.643883 7.373027 7.914735 23 C 9.348624 7.727964 7.675758 7.572723 7.967782 24 C 8.456121 6.871737 6.635051 6.622105 6.903847 25 C 7.472731 5.669722 5.376721 5.257235 5.591408 26 C 3.364497 2.533574 1.531968 2.554482 3.018173 27 C 3.810660 3.608023 2.546944 3.642167 3.686184 28 C 4.475049 4.750461 3.823091 4.790041 4.677071 29 C 4.766704 5.111164 4.369167 5.147329 5.116635 30 C 4.411762 4.417388 3.863463 4.443541 4.656156 31 C 3.710765 3.128060 2.571927 3.144949 3.635249 32 H 3.139012 4.478393 5.250921 6.676040 7.694236 33 H 1.080529 2.873640 3.640905 4.918490 5.986480 34 H 4.443749 2.674868 1.936031 2.494872 3.099678 35 H 4.939545 2.751005 2.175053 1.092553 2.158182 36 H 8.175941 5.781248 5.910994 4.970495 5.692890 37 H 8.700229 6.620702 6.871412 6.341196 7.072465 38 H 10.182249 8.406233 8.607270 8.304068 8.891597 39 H 8.703325 7.320925 6.970102 7.094841 7.245261 40 H 6.919856 5.173979 4.654779 4.632365 4.823610 41 H 4.108062 3.851828 2.742158 3.884970 3.841843 42 H 5.597592 6.159037 5.452650 6.197332 6.078812 43 H 5.043395 5.094713 4.710406 5.115901 5.365942 44 H 2.724690 1.090506 2.194131 2.822656 4.243116 45 H 3.306417 1.090166 2.184391 2.746607 4.201418 46 H 6.151711 4.253140 2.806993 2.178610 1.092132 47 H 6.900802 4.733357 3.531562 2.177925 1.093062 48 H 5.943290 4.266423 2.848891 2.183038 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446417 0.000000 18 C 2.240331 1.373178 0.000000 19 C 7.764794 6.629423 5.716709 0.000000 20 C 3.609910 2.541714 1.473781 4.243006 0.000000 21 C 4.741200 3.035638 2.509834 3.727014 1.406707 22 C 5.999530 4.416610 3.784429 2.458921 2.431281 23 C 6.349245 5.222325 4.284612 1.432105 2.810901 24 C 5.560936 4.957770 3.775696 2.459308 2.431323 25 C 4.174336 3.775309 2.495541 3.728324 1.405980 26 C 3.890106 6.287169 5.798676 10.349627 6.809114 27 C 4.901976 7.282864 6.601891 10.591873 7.422284 28 C 6.156775 8.575310 7.955315 11.931686 8.803921 29 C 6.608776 9.035140 8.602311 12.981919 9.601921 30 C 5.900809 8.260598 8.009661 12.795622 9.144730 31 C 4.557562 6.897718 6.654432 11.548362 7.812327 32 H 6.823124 8.020266 7.143434 9.024909 7.251399 33 H 5.772639 7.666716 7.278297 11.380606 8.150668 34 H 2.459343 4.225294 3.209960 7.142346 3.818471 35 H 2.123092 4.279451 4.347281 9.832373 5.720036 36 H 3.504711 1.079778 2.215572 6.623986 2.944558 37 H 4.849261 2.746257 2.735222 4.591119 2.165587 38 H 6.886863 5.077786 4.656972 2.680842 3.413648 39 H 6.200344 5.896507 4.644275 2.681865 3.413686 40 H 3.795343 4.048001 2.696872 4.600470 2.155022 41 H 4.923739 7.186460 6.330248 9.835214 6.964605 42 H 7.672126 10.100677 9.677939 14.000347 10.671832 43 H 6.542915 8.817227 8.707502 13.686308 9.917538 44 H 3.393910 5.164990 5.034812 9.926045 6.159432 45 H 2.577650 3.965448 3.575709 8.174219 4.520788 46 H 2.783307 4.825894 4.219066 8.617763 5.117624 47 H 2.696786 4.495016 4.407448 9.461305 5.596258 48 H 3.447938 5.727153 5.426982 10.282692 6.553661 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418028 1.406201 0.000000 24 C 2.794614 2.431625 1.405084 0.000000 25 C 2.419538 2.795022 2.418304 1.388977 0.000000 26 C 8.090621 9.134187 9.087076 7.969735 6.755793 27 C 8.762734 9.673763 9.427539 8.197166 7.108461 28 C 10.147608 11.059894 10.790507 9.538764 8.473353 29 C 10.909365 11.921156 11.778224 10.581098 9.434473 30 C 10.386781 11.497904 11.517586 10.414983 9.179940 31 C 9.029184 10.163073 10.242854 9.191890 7.925963 32 H 8.044180 8.501526 8.226036 7.444757 6.926759 33 H 9.171215 10.142094 10.207284 9.301116 8.237900 34 H 5.155913 6.048586 5.889337 4.761559 3.569512 35 H 6.827927 8.099847 8.429676 7.566409 6.188273 36 H 2.935391 4.260021 5.288956 5.300701 4.301778 37 H 1.084499 2.134350 3.394893 3.878890 3.407746 38 H 2.148832 1.084293 2.161656 3.413955 3.879293 39 H 3.879024 3.414222 2.160687 1.084415 2.149898 40 H 3.401340 3.878325 3.399847 2.143782 1.083320 41 H 8.322473 9.119196 8.741642 7.459425 6.471997 42 H 11.986180 12.987388 12.816031 11.598513 10.473332 43 H 11.113144 12.276523 12.379549 11.323027 10.055266 44 H 7.135814 8.295791 8.604938 7.817122 6.576769 45 H 5.475391 6.574631 6.865344 6.132205 4.939204 46 H 6.475762 7.465894 7.349020 6.189896 4.957857 47 H 6.793624 7.953025 8.114480 7.149441 5.835449 48 H 7.861212 8.967609 8.972801 7.858143 6.573028 26 27 28 29 30 26 C 0.000000 27 C 1.399525 0.000000 28 C 2.414932 1.389169 0.000000 29 C 2.837259 2.436722 1.388829 0.000000 30 C 2.453032 2.794262 2.386726 1.394481 0.000000 31 C 1.399325 2.384137 2.725627 2.400114 1.388018 32 H 5.660003 5.658215 6.479814 7.236907 7.239200 33 H 3.229621 3.776567 4.193745 4.176141 3.677013 34 H 3.210891 3.627970 5.015668 5.902045 5.658131 35 H 2.778777 4.058481 5.016787 5.076662 4.122332 36 H 7.340300 8.358144 9.645246 10.074205 9.254999 37 H 8.397221 9.209425 10.580724 11.229242 10.582904 38 H 10.114216 10.699395 12.087754 12.919548 12.450061 39 H 8.187145 8.230418 9.519214 10.654051 10.629393 40 H 5.932374 6.168686 7.511659 8.522264 8.359905 41 H 2.152074 1.081697 2.148060 3.409407 3.875812 42 H 3.920805 3.412324 2.150898 1.083766 2.167905 43 H 3.419111 3.877699 3.384862 2.167900 1.084014 44 H 2.758857 4.014596 4.956442 5.015589 4.076525 45 H 3.476254 4.509013 5.736314 6.162092 5.454213 46 H 3.342744 3.675041 4.753581 5.458642 5.240275 47 H 4.027743 4.748722 5.659779 5.981413 5.425754 48 H 2.688125 3.215935 3.950495 4.257793 3.867095 31 32 33 34 35 31 C 0.000000 32 H 6.498774 0.000000 33 H 3.163654 4.168752 0.000000 34 H 4.453510 5.059557 5.025441 0.000000 35 H 2.850621 7.157384 4.812673 3.496332 0.000000 36 H 7.894592 8.824809 8.583009 5.266694 5.222726 37 H 9.202998 8.504941 9.345419 5.688609 6.844025 38 H 11.099390 9.263905 10.981839 7.073552 8.968730 39 H 9.482384 7.487359 9.576396 5.039512 8.101516 40 H 7.164454 6.544999 7.650627 2.775730 5.646272 41 H 3.373453 5.329117 4.336489 3.191431 4.540321 42 H 3.394392 8.017467 4.940824 6.955422 6.083177 43 H 2.138515 8.022026 4.160947 6.578086 4.592608 44 H 2.827286 5.171602 2.681457 3.654219 2.569299 45 H 4.122820 4.618318 3.791306 2.566032 3.037012 46 H 4.264664 7.483684 6.335437 2.682102 3.066774 47 H 4.447852 8.650127 6.896325 3.908478 2.516516 48 H 3.083906 7.940355 5.817975 3.773032 2.478491 36 37 38 39 40 36 H 0.000000 37 H 2.311216 0.000000 38 H 4.717521 2.457618 0.000000 39 H 6.314933 4.963272 4.309956 0.000000 40 H 4.775742 4.305088 4.962604 2.472446 0.000000 41 H 8.262958 8.879286 10.166591 7.390526 5.486741 42 H 11.135726 12.311642 13.991120 11.630654 9.541150 43 H 9.762400 11.226215 13.197364 11.590030 9.277409 44 H 6.055272 7.154457 9.106795 8.325677 6.127789 45 H 4.870545 5.587224 7.397459 6.693706 4.615952 46 H 5.836152 6.909233 8.489154 6.415874 4.083524 47 H 5.385073 6.976518 8.879130 7.569475 5.185215 48 H 6.721837 8.138943 9.954853 8.123914 5.739879 41 42 43 44 45 41 H 0.000000 42 H 4.293350 0.000000 43 H 4.959364 2.527811 0.000000 44 H 4.501533 6.016095 4.552065 0.000000 45 H 4.589040 7.221057 6.102800 1.771123 0.000000 46 H 3.520793 6.411494 6.072209 4.786512 4.434690 47 H 4.920847 6.893750 6.002616 4.923241 4.845974 48 H 3.580955 5.152641 4.559983 4.434708 4.760515 46 47 48 46 H 0.000000 47 H 1.774846 0.000000 48 H 1.774294 1.770305 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): 0.2270594 0.0712613 0.0647991 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 3103.1644214298 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000214 -0.000002 0.000034 Rot= 1.000000 0.000001 -0.000003 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 3641 147. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3679 3489. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000001093 0.000002074 0.000000868 2 9 0.000000674 0.000001412 -0.000000015 3 9 -0.000001415 -0.000000108 -0.000000191 4 8 -0.000000805 -0.000000042 0.000002247 5 7 0.000000019 0.000003138 -0.000001385 6 7 0.000001848 -0.000000289 -0.000001143 7 7 0.000002178 0.000000074 -0.000001302 8 7 0.000000620 -0.000001199 0.000001853 9 7 0.000000257 -0.000003166 -0.000001165 10 6 0.000001640 -0.000003947 0.000003073 11 6 0.000003721 -0.000001040 -0.000000013 12 6 -0.000000139 -0.000001955 0.000001689 13 6 0.000000801 0.000002279 -0.000002317 14 6 -0.000004048 -0.000002766 0.000000480 15 6 0.000000655 0.000002092 0.000000801 16 6 -0.000001849 0.000002866 -0.000000087 17 6 -0.000000625 0.000001316 -0.000000847 18 6 0.000001393 0.000000663 -0.000001446 19 6 -0.000000866 -0.000001720 -0.000001661 20 6 0.000000054 -0.000000652 0.000000136 21 6 -0.000000171 -0.000000123 -0.000001579 22 6 0.000001703 -0.000001827 0.000000201 23 6 -0.000001105 -0.000001404 -0.000001018 24 6 0.000000539 -0.000002205 -0.000000625 25 6 -0.000001387 -0.000000393 -0.000000029 26 6 -0.000001822 0.000000399 0.000001067 27 6 -0.000000780 0.000000890 -0.000000467 28 6 0.000000743 -0.000000386 0.000000346 29 6 -0.000001802 0.000000850 0.000000779 30 6 0.000000268 0.000001485 -0.000000228 31 6 0.000000212 0.000001280 0.000002804 32 1 0.000002277 -0.000001634 -0.000000795 33 1 0.000000524 -0.000000493 0.000000836 34 1 0.000001161 -0.000000461 -0.000001719 35 1 -0.000000280 0.000001238 0.000001173 36 1 -0.000000058 0.000001303 0.000000374 37 1 0.000000438 -0.000000290 0.000000194 38 1 0.000000460 -0.000001196 -0.000000757 39 1 -0.000001275 -0.000001862 -0.000001160 40 1 -0.000001193 -0.000000724 -0.000000971 41 1 -0.000000517 -0.000000903 -0.000000716 42 1 -0.000000750 0.000001024 0.000000056 43 1 0.000000234 0.000001772 0.000000656 44 1 0.000001242 0.000000803 0.000000763 45 1 0.000002132 0.000000375 0.000000471 46 1 -0.000002095 0.000000430 -0.000000489 47 1 -0.000002138 0.000001290 0.000000505 48 1 -0.000001768 0.000001732 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004048 RMS 0.000001394 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 0.000002871 RMS 0.000000637 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.11D-09 DEPred=-8.04D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.85D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00132 0.00224 0.00231 0.00385 0.00413 Eigenvalues --- 0.00800 0.00912 0.01264 0.01544 0.01569 Eigenvalues --- 0.01739 0.01817 0.01944 0.02008 0.02023 Eigenvalues --- 0.02083 0.02091 0.02116 0.02129 0.02129 Eigenvalues --- 0.02134 0.02161 0.02166 0.02170 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02235 0.02258 Eigenvalues --- 0.02322 0.02437 0.02468 0.03083 0.04303 Eigenvalues --- 0.04476 0.04780 0.05097 0.05442 0.05517 Eigenvalues --- 0.05599 0.05971 0.06554 0.06696 0.07105 Eigenvalues --- 0.07351 0.08290 0.08455 0.09744 0.12869 Eigenvalues --- 0.15685 0.15880 0.15959 0.15975 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16028 0.16156 0.16429 0.17358 0.18208 Eigenvalues --- 0.19062 0.19175 0.21292 0.22038 0.22140 Eigenvalues --- 0.22413 0.22883 0.23024 0.23530 0.23704 Eigenvalues --- 0.23996 0.24410 0.24750 0.24891 0.24988 Eigenvalues --- 0.25029 0.25235 0.25413 0.25779 0.26688 Eigenvalues --- 0.27185 0.28250 0.28755 0.29152 0.30821 Eigenvalues --- 0.31125 0.32198 0.34059 0.34477 0.34481 Eigenvalues --- 0.34698 0.34847 0.34967 0.35205 0.35357 Eigenvalues --- 0.35387 0.35410 0.35455 0.35480 0.35612 Eigenvalues --- 0.35681 0.35853 0.35963 0.36415 0.37095 Eigenvalues --- 0.37726 0.38886 0.40734 0.41220 0.41871 Eigenvalues --- 0.42432 0.43579 0.44790 0.45217 0.45779 Eigenvalues --- 0.46035 0.46235 0.46513 0.46775 0.47369 Eigenvalues --- 0.47436 0.48484 0.49375 0.50684 0.50840 Eigenvalues --- 0.51645 0.52731 0.54172 0.54210 0.60201 Eigenvalues --- 0.62601 0.63526 1.25750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.90195870D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.40223 -0.25191 -0.17436 -0.02549 0.04954 Iteration 1 RMS(Cart)= 0.00012463 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31312 0.00000 0.00000 0.00000 -0.00001 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57336 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61979 0.00000 0.00000 0.00000 0.00000 2.61979 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.97925 0.00000 0.00000 0.00001 0.00000 2.97925 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85514 0.00000 0.00000 0.00000 0.00000 2.85514 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06462 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78504 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70628 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 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0.00001 0.00001 1.86216 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11172 0.00000 0.00000 -0.00001 -0.00001 2.11172 A5 2.26184 0.00000 0.00000 0.00001 0.00001 2.26185 A6 1.78710 0.00000 0.00000 0.00001 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 -0.00001 0.00000 2.01120 A10 2.12172 0.00000 -0.00001 0.00001 0.00000 2.12172 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15024 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14589 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20664 0.00000 0.00000 0.00000 0.00000 2.20664 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89396 0.00000 0.00001 0.00001 0.00001 1.89397 A17 1.85717 0.00000 0.00000 -0.00001 -0.00001 1.85715 A18 1.92491 0.00000 0.00001 0.00000 0.00001 1.92492 A19 1.91195 0.00000 -0.00001 0.00000 -0.00001 1.91194 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91711 0.00000 -0.00001 -0.00001 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3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-4.888691D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.976243 6.704826 2 9 0 -1.998098 10.821484 2.785504 3 9 0 2.381699 9.348628 -0.089209 4 8 0 1.104264 8.428580 4.462820 5 7 0 1.121972 11.240760 5.080648 6 7 0 2.155450 10.965503 5.923596 7 7 0 2.676556 12.712259 4.569703 8 7 0 -0.489609 7.369619 6.503782 9 7 0 3.757938 4.170228 12.011556 10 6 0 3.055962 11.872845 5.575233 11 6 0 1.455818 12.281269 4.285966 12 6 0 -0.097107 10.448843 5.107201 13 6 0 -0.043292 9.199613 4.169403 14 6 0 -1.346420 8.336978 4.377342 15 6 0 -1.369008 7.104284 3.449516 16 6 0 -1.470311 7.887744 5.814557 17 6 0 -2.190745 7.267591 8.068736 18 6 0 -0.869741 7.017308 7.789587 19 6 0 2.975564 4.654656 11.298478 20 6 0 0.119046 6.417404 8.703070 21 6 0 -0.124808 6.330236 10.085735 22 6 0 0.804547 5.751718 10.938710 23 6 0 2.012207 5.249927 10.421827 24 6 0 2.270992 5.338281 9.043610 25 6 0 1.332027 5.916188 8.198846 26 6 0 0.076120 9.648589 2.709577 27 6 0 1.189962 9.288123 1.942708 28 6 0 1.292490 9.713881 0.624372 29 6 0 0.322112 10.497483 0.013488 30 6 0 -0.793645 10.864858 0.764952 31 6 0 -0.893415 10.438856 2.082208 32 1 0 4.016638 11.935377 6.068094 33 1 0 0.789568 12.687287 3.538435 34 1 0 0.936865 7.991195 5.321468 35 1 0 -2.205925 8.969116 4.142131 36 1 0 -2.741422 7.061320 8.974343 37 1 0 -1.041014 6.731914 10.504492 38 1 0 0.606459 5.692792 12.003125 39 1 0 3.201724 4.952233 8.642784 40 1 0 1.530519 5.976095 7.135553 41 1 0 1.968636 8.678232 2.380623 42 1 0 0.438474 10.809289 -1.017912 43 1 0 -1.584647 11.474733 0.343700 44 1 0 -0.933916 11.091974 4.832728 45 1 0 -0.231235 10.124573 6.139345 46 1 0 -0.487808 6.482616 3.622041 47 1 0 -2.262437 6.503933 3.639642 48 1 0 -1.380288 7.410352 2.401016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941341 0.000000 3 F 8.761827 5.442049 0.000000 4 O 4.679397 4.261928 4.816565 0.000000 5 N 5.486846 3.895935 5.647522 2.879302 0.000000 6 N 5.991590 5.207717 6.230513 3.110439 1.361765 7 N 7.678772 5.348905 5.753818 4.564366 2.200706 8 N 2.569224 5.293062 7.458447 2.797741 4.428119 9 N 9.381957 12.747203 13.233986 9.064158 10.245889 10 C 7.271120 5.867833 6.237965 4.112122 2.093911 11 C 6.636536 4.038799 5.347878 3.872736 1.351159 12 C 4.119002 3.023724 5.861539 2.437208 1.453957 13 C 4.066695 2.892561 4.902914 1.413319 2.520811 14 C 2.865246 3.021820 5.905285 2.453885 3.875506 15 C 3.734498 3.828086 5.623830 2.982888 5.096666 16 C 1.753222 4.249770 7.199070 2.957724 4.301310 17 C 1.726944 6.370228 9.580711 5.020718 5.974013 18 C 2.557611 6.386376 8.836422 4.117737 5.398409 19 C 8.220735 11.629179 12.331483 8.029351 9.245214 20 C 4.001895 7.674360 9.540222 4.795331 6.114946 21 C 4.720282 8.773477 10.905172 6.126242 7.121700 22 C 6.097752 10.001606 11.706416 7.013742 8.034130 23 C 6.793518 10.268312 11.287948 6.814541 8.075321 24 C 6.323096 9.351713 9.975146 5.647552 7.201707 25 C 5.005294 8.028445 9.031906 4.507979 6.174006 26 C 5.299708 2.384077 3.638527 2.370520 3.041512 27 C 6.463080 3.636650 2.356392 2.664043 3.696496 28 C 7.630799 4.089650 1.352400 4.052297 4.713685 29 C 7.875401 3.629383 2.360575 4.968771 5.183469 30 C 6.956865 2.352704 3.620961 4.817856 4.736678 31 C 5.637278 1.364314 4.077992 3.701249 3.700740 32 H 8.062648 6.942132 6.875804 4.832852 3.136342 33 H 6.812867 3.437907 5.180862 4.369223 2.140409 34 H 4.152195 4.801630 5.762430 0.978061 3.263730 35 H 2.854721 2.305405 6.252564 3.369328 4.137158 36 H 2.458414 7.279636 10.659556 6.083793 6.895970 37 H 4.442753 8.787683 11.436287 6.631945 7.377418 38 H 6.792280 10.865162 12.757005 8.036700 8.886304 39 H 7.147750 9.787440 9.810629 5.827214 7.520622 40 H 4.951122 7.406204 8.018458 3.652380 5.666238 41 H 6.607689 4.526857 2.592320 2.268261 3.817529 42 H 8.907283 4.516968 2.602335 6.012444 6.151892 43 H 7.392227 2.561266 4.521021 5.785883 5.460696 44 H 4.170269 2.323096 6.185307 3.374118 2.076120 45 H 3.532741 3.854314 6.798853 2.733255 2.048873 46 H 4.235086 4.669748 5.497406 2.651109 5.230570 47 H 3.474939 4.409158 6.600350 3.964413 5.997354 48 H 4.625577 3.487884 4.910263 3.385384 5.302240 6 7 8 9 10 6 N 0.000000 7 N 2.270625 0.000000 8 N 4.501481 6.504542 0.000000 9 N 9.263206 11.380547 7.655934 0.000000 10 C 1.324972 1.363691 5.806232 10.062273 0.000000 11 C 2.214172 1.325315 5.729547 11.435624 2.095108 12 C 2.451009 3.620106 3.403839 10.097153 3.491229 13 C 3.321148 4.460549 2.999567 10.061979 4.327575 14 C 4.643612 5.946800 2.488304 10.084518 5.772198 15 C 5.783760 7.005055 3.189402 10.402057 6.843845 16 C 4.757166 6.482447 1.305857 8.919491 6.035350 17 C 6.096358 8.098040 2.313731 7.779867 7.413087 18 C 5.312433 7.441529 1.386332 6.880864 6.625010 19 C 8.329990 10.501942 6.509036 1.164156 9.212180 20 C 5.705928 7.953036 2.472658 5.407163 6.940510 21 C 6.633904 8.888446 3.747504 4.842534 7.821921 22 C 7.359339 9.618618 4.895001 3.517759 8.444167 23 C 7.274780 9.506583 5.109134 2.596260 8.272966 24 C 6.435329 8.634575 4.265909 3.519099 7.439513 25 C 5.599140 7.820807 2.881677 4.844603 6.733280 26 C 4.048184 4.428139 4.462034 11.405921 4.694546 27 C 4.426424 4.564622 5.225420 11.583137 4.833009 28 C 5.512987 5.145051 6.575630 12.902654 5.681723 29 C 6.205606 5.586389 7.250265 13.992595 6.348115 30 C 5.942970 5.470952 6.726315 13.857167 6.242940 31 C 4.932463 4.909246 5.397555 12.630231 5.463985 32 H 2.103702 2.155119 6.429793 9.782086 1.081537 33 H 3.243326 2.150549 6.221509 12.375189 3.154108 34 H 3.270170 5.087251 1.954240 8.204604 4.429693 35 H 5.116714 6.167054 3.328893 10.978381 6.178420 36 H 6.966280 8.982676 3.356990 7.734646 8.265252 37 H 7.008942 9.209049 4.088569 5.644769 8.216568 38 H 8.195214 10.431395 5.852853 3.500013 9.247212 39 H 6.681922 8.779737 4.903572 3.502789 7.571393 40 H 5.172385 7.298828 2.534159 5.656674 6.287547 41 H 4.221274 4.643985 4.975528 10.783254 4.646866 42 H 7.152408 6.312825 8.322773 14.995433 7.173002 43 H 6.736681 6.127677 7.483160 14.766106 7.004476 44 H 3.278745 3.966109 4.104358 11.020872 4.132820 45 H 2.539680 4.197040 2.790939 9.265559 3.765680 46 H 5.690363 7.051221 3.015163 9.682844 6.740017 47 H 6.681300 7.987614 3.477877 10.572608 7.801096 48 H 6.127732 7.019359 4.198531 11.369356 7.047681 11 12 13 14 15 11 C 0.000000 12 C 2.538462 0.000000 13 C 3.428925 1.562991 0.000000 14 C 4.839248 2.559971 1.576554 0.000000 15 C 5.956548 3.943568 2.581891 1.543019 0.000000 16 C 5.495624 2.990864 2.542423 1.510876 2.493489 17 C 7.262488 4.824352 4.852737 3.934826 4.694583 18 C 6.737424 4.423527 4.307111 3.689468 4.369559 19 C 10.471398 9.019192 8.977407 8.952160 9.299580 20 C 7.462083 5.406431 5.321764 4.954218 5.503266 21 C 8.458753 6.461385 6.575938 6.172933 6.796071 22 C 9.344421 7.542046 7.643974 7.373045 7.914658 23 C 9.348697 7.728078 7.675800 7.572719 7.967708 24 C 8.456050 6.871758 6.635035 6.622078 6.903786 25 C 7.472631 5.669714 5.376690 5.257204 5.591359 26 C 3.364458 2.533578 1.531969 2.554483 3.018177 27 C 3.810572 3.608024 2.546943 3.642164 3.686184 28 C 4.474978 4.750464 3.823091 4.790041 4.677073 29 C 4.766682 5.111167 4.369166 5.147330 5.116637 30 C 4.411784 4.417393 3.863464 4.443546 4.656162 31 C 3.710786 3.128066 2.571929 3.144956 3.635257 32 H 3.139016 4.478392 5.250949 6.676040 7.694258 33 H 1.080529 2.873648 3.640831 4.918475 5.986425 34 H 4.443683 2.674891 1.936036 2.494861 3.099656 35 H 4.939576 2.751012 2.175053 1.092552 2.158181 36 H 8.175915 5.781220 5.910978 4.970488 5.692897 37 H 8.700551 6.620972 6.871561 6.341251 7.072405 38 H 10.182534 8.406473 8.607391 8.304097 8.891513 39 H 8.703150 7.320885 6.970043 7.094795 7.245202 40 H 6.919606 5.173863 4.654674 4.632308 4.823581 41 H 4.107942 3.851829 2.742157 3.884963 3.841838 42 H 5.597575 6.159041 5.452650 6.197333 6.078813 43 H 5.043450 5.094720 4.710409 5.115909 5.365950 44 H 2.724739 1.090505 2.194138 2.822682 4.243141 45 H 3.306433 1.090166 2.184387 2.746595 4.201410 46 H 6.151655 4.253152 2.807004 2.178613 1.092131 47 H 6.900781 4.733360 3.531564 2.177922 1.093062 48 H 5.943262 4.266429 2.848895 2.183036 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446413 0.000000 18 C 2.240333 1.373178 0.000000 19 C 7.764796 6.629435 5.716713 0.000000 20 C 3.609912 2.541719 1.473782 4.243008 0.000000 21 C 4.741221 3.035625 2.509838 3.727012 1.406708 22 C 5.999545 4.416605 3.784433 2.458921 2.431283 23 C 6.349248 5.222338 4.284617 1.432104 2.810905 24 C 5.560926 4.957794 3.775700 2.459307 2.431326 25 C 4.174322 3.775333 2.495543 3.728323 1.405980 26 C 3.890105 6.287162 5.798689 10.349655 6.809137 27 C 4.901972 7.282853 6.601892 10.591875 7.422289 28 C 6.156773 8.575302 7.955316 11.931682 8.803924 29 C 6.608776 9.035135 8.602317 12.981928 9.601933 30 C 5.900813 8.260598 8.009678 12.795652 9.144756 31 C 4.557566 6.897717 6.654452 11.548403 7.812360 32 H 6.823066 8.020125 7.143364 9.024946 7.251369 33 H 5.772642 7.666746 7.278342 11.380686 8.150735 34 H 2.459337 4.225284 3.209968 7.142369 3.818491 35 H 2.123088 4.279444 4.347285 9.832380 5.720043 36 H 3.504704 1.079777 2.215576 6.624014 2.944571 37 H 4.849302 2.746223 2.735232 4.591112 2.165590 38 H 6.886884 5.077772 4.656974 2.680842 3.413649 39 H 6.200323 5.896536 4.644276 2.681867 3.413688 40 H 3.795315 4.048037 2.696874 4.600467 2.155022 41 H 4.923731 7.186444 6.330240 9.835202 6.964600 42 H 7.672126 10.100672 9.677943 14.000350 10.671840 43 H 6.542923 8.817232 8.707524 13.686349 9.917571 44 H 3.393935 5.165004 5.034882 9.926178 6.159535 45 H 2.577634 3.965422 3.575764 8.174363 4.520894 46 H 2.783311 4.825896 4.219029 8.617660 5.117556 47 H 2.696785 4.495018 4.407403 9.461197 5.596182 48 H 3.447937 5.727152 5.426955 10.282613 6.553612 21 22 23 24 25 21 C 0.000000 22 C 1.387786 0.000000 23 C 2.418028 1.406202 0.000000 24 C 2.794613 2.431624 1.405083 0.000000 25 C 2.419536 2.795021 2.418304 1.388978 0.000000 26 C 8.090707 9.134267 9.087104 7.969705 6.755752 27 C 8.762797 9.673818 9.427544 8.197115 7.108403 28 C 10.147669 11.059946 10.790506 9.538706 8.473293 29 C 10.909439 11.921221 11.778234 10.581050 9.434420 30 C 10.386873 11.497990 11.517617 10.414953 9.179902 31 C 9.029284 10.163168 10.242894 9.191870 7.925931 32 H 8.044292 8.501652 8.226056 7.444640 6.926607 33 H 9.171441 10.142308 10.207363 9.301046 8.237808 34 H 5.155985 6.048651 5.889362 4.761532 3.569469 35 H 6.827970 8.099882 8.429686 7.566390 6.188248 36 H 2.935361 4.260011 5.288983 5.300751 4.301826 37 H 1.084498 2.134344 3.394890 3.878888 3.407746 38 H 2.148830 1.084293 2.161657 3.413954 3.879291 39 H 3.879023 3.414222 2.160687 1.084415 2.149897 40 H 3.401338 3.878323 3.399845 2.143779 1.083319 41 H 8.322520 9.119235 8.741633 7.459362 6.471930 42 H 11.986250 12.987450 12.816036 11.598460 10.473276 43 H 11.113246 12.276620 12.379589 11.323005 10.055234 44 H 7.136027 8.295999 8.605067 7.817157 6.576778 45 H 5.475611 6.574847 6.865483 6.132250 4.939214 46 H 6.475672 7.465791 7.348924 6.189822 4.957800 47 H 6.793507 7.952900 8.114379 7.149378 5.835406 48 H 7.861157 8.967541 8.972729 7.858078 6.572976 26 27 28 29 30 26 C 0.000000 27 C 1.399525 0.000000 28 C 2.414932 1.389169 0.000000 29 C 2.837258 2.436721 1.388829 0.000000 30 C 2.453032 2.794262 2.386727 1.394480 0.000000 31 C 1.399326 2.384137 2.725629 2.400113 1.388018 32 H 5.660099 5.658344 6.479980 7.237080 7.239347 33 H 3.229505 3.776371 4.193547 4.176005 3.676958 34 H 3.210889 3.627961 5.015658 5.902038 5.658131 35 H 2.778780 4.058482 5.016792 5.076669 4.122342 36 H 7.340286 8.358130 9.645234 10.074194 9.254990 37 H 8.397361 9.209539 10.580838 11.229372 10.583055 38 H 10.114328 10.699480 12.087838 12.919649 12.450185 39 H 8.187069 8.230319 9.519107 10.653953 10.629315 40 H 5.932263 6.168561 7.511536 8.522148 8.359803 41 H 2.152074 1.081698 2.148060 3.409406 3.875813 42 H 3.920804 3.412324 2.150897 1.083766 2.167904 43 H 3.419112 3.877699 3.384862 2.167899 1.084013 44 H 2.758859 4.014592 4.956438 5.015586 4.076525 45 H 3.476253 4.509014 5.736317 6.162092 5.454211 46 H 3.342751 3.675043 4.753583 5.458643 5.240281 47 H 4.027745 4.748722 5.659781 5.981415 5.425759 48 H 2.688128 3.215938 3.950500 4.257796 3.867101 31 32 33 34 35 31 C 0.000000 32 H 6.498884 0.000000 33 H 3.163617 4.168756 0.000000 34 H 4.453513 5.059548 5.025354 0.000000 35 H 2.850631 7.157397 4.812714 3.496326 0.000000 36 H 7.894581 8.824631 8.583035 5.266684 5.222712 37 H 9.203156 8.505146 9.345772 5.688720 6.844102 38 H 11.099520 9.264114 10.982143 7.073639 8.968782 39 H 9.482318 7.487150 9.576217 5.039446 8.101475 40 H 7.164356 6.544716 7.650383 2.775600 5.646217 41 H 3.373453 5.329235 4.336272 3.191416 4.540317 42 H 3.394391 8.017657 4.940693 6.955414 6.083183 43 H 2.138516 8.022174 4.160952 6.578088 4.592622 44 H 2.827290 5.171600 2.681533 3.654247 2.569330 45 H 4.122817 4.618281 3.791342 2.566064 3.036996 46 H 4.264673 7.483703 6.335347 2.682080 3.066774 47 H 4.447858 8.650130 6.896292 3.908455 2.516509 48 H 3.083913 7.940411 5.817907 3.773011 2.478488 36 37 38 39 40 36 H 0.000000 37 H 2.311114 0.000000 38 H 4.717488 2.457609 0.000000 39 H 6.314995 4.963270 4.309956 0.000000 40 H 4.775808 4.305090 4.962601 2.472441 0.000000 41 H 8.262941 8.879380 10.166658 7.390415 5.486606 42 H 11.135716 12.311769 13.991218 11.630551 9.541033 43 H 9.762395 11.226378 13.197499 11.589959 9.277314 44 H 6.055264 7.154753 9.107058 8.325650 6.127696 45 H 4.870500 5.587521 7.397725 6.693692 4.615851 46 H 5.836164 6.909147 8.489041 6.415807 4.083500 47 H 5.385085 6.976390 8.878984 7.569430 5.185222 48 H 6.721841 8.138901 9.954782 8.123845 5.739837 41 42 43 44 45 41 H 0.000000 42 H 4.293349 0.000000 43 H 4.959364 2.527809 0.000000 44 H 4.501530 6.016092 4.552069 0.000000 45 H 4.589044 7.221058 6.102799 1.771122 0.000000 46 H 3.520790 6.411494 6.072216 4.786539 4.434692 47 H 4.920842 6.893752 6.002623 4.923265 4.845960 48 H 3.580953 5.152643 4.559989 4.434727 4.760506 46 47 48 46 H 0.000000 47 H 1.774845 0.000000 48 H 1.774294 1.770305 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): 0.2270594 0.0712608 0.0647990 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 3103.1628637632 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000246 0.000015 0.000018 Rot= 1.000000 0.000000 -0.000003 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2427 621. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2212 1121. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000857 0.000001727 0.000000882 2 9 0.000000929 0.000001252 0.000000173 3 9 -0.000000843 -0.000000223 -0.000000685 4 8 -0.000001565 -0.000000673 0.000000855 5 7 0.000000672 0.000002507 -0.000002842 6 7 0.000002383 -0.000000147 0.000001146 7 7 0.000001581 0.000000609 -0.000002404 8 7 -0.000000405 -0.000000203 0.000001780 9 7 -0.000000550 -0.000002708 -0.000001782 10 6 -0.000000413 -0.000005717 0.000001754 11 6 0.000004222 0.000000023 0.000001959 12 6 0.000000011 -0.000003236 0.000001810 13 6 0.000001649 0.000002966 -0.000002160 14 6 -0.000003560 -0.000002231 0.000001376 15 6 0.000000426 0.000003085 0.000001185 16 6 0.000000277 0.000001213 -0.000000384 17 6 -0.000001145 0.000001511 -0.000000389 18 6 0.000001684 0.000000395 -0.000002003 19 6 0.000000670 -0.000002648 -0.000000584 20 6 -0.000000056 -0.000000618 0.000000569 21 6 -0.000000063 0.000000024 -0.000002119 22 6 0.000002026 -0.000001951 -0.000000460 23 6 -0.000001825 -0.000001042 -0.000000849 24 6 -0.000000182 -0.000001816 -0.000000893 25 6 -0.000001425 -0.000000680 -0.000000057 26 6 -0.000001709 0.000000600 0.000001389 27 6 -0.000000157 0.000000508 -0.000001179 28 6 -0.000000405 -0.000000436 0.000001423 29 6 -0.000001223 0.000001078 0.000000163 30 6 0.000000605 0.000001205 -0.000000116 31 6 -0.000000253 0.000001175 0.000003227 32 1 0.000002212 -0.000001432 -0.000000981 33 1 0.000000596 -0.000000204 0.000000426 34 1 0.000000652 -0.000000435 -0.000001000 35 1 -0.000000405 0.000001975 0.000000663 36 1 0.000000069 0.000001213 0.000000886 37 1 0.000000214 -0.000000013 0.000000246 38 1 0.000000491 -0.000001227 -0.000000443 39 1 -0.000001024 -0.000002005 -0.000001143 40 1 -0.000001201 -0.000000568 -0.000001188 41 1 -0.000000577 -0.000000662 -0.000000688 42 1 -0.000000787 0.000001051 0.000000072 43 1 -0.000000042 0.000001885 0.000000739 44 1 0.000001391 0.000001251 0.000000156 45 1 0.000001826 0.000000629 0.000000953 46 1 -0.000001698 0.000000298 -0.000000267 47 1 -0.000002246 0.000000967 0.000000493 48 1 -0.000001685 0.000001731 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005717 RMS 0.000001454 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 0.000002472 RMS 0.000000555 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= -6.77D-10 DEPred=-4.89D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.60D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00122 0.00222 0.00231 0.00352 0.00416 Eigenvalues --- 0.00802 0.00911 0.01288 0.01535 0.01571 Eigenvalues --- 0.01738 0.01817 0.01928 0.02002 0.02021 Eigenvalues --- 0.02083 0.02091 0.02115 0.02129 0.02129 Eigenvalues --- 0.02133 0.02161 0.02166 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02238 0.02282 Eigenvalues --- 0.02385 0.02435 0.02523 0.03124 0.04355 Eigenvalues --- 0.04520 0.04805 0.05115 0.05491 0.05513 Eigenvalues --- 0.05584 0.05959 0.06552 0.06717 0.07097 Eigenvalues --- 0.07355 0.08296 0.08561 0.09767 0.12788 Eigenvalues --- 0.15615 0.15782 0.15929 0.15971 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16034 0.16163 0.16368 0.17257 0.18193 Eigenvalues --- 0.19075 0.19384 0.21098 0.22043 0.22190 Eigenvalues --- 0.22310 0.22888 0.23014 0.23392 0.23686 Eigenvalues --- 0.23966 0.24333 0.24749 0.24844 0.24994 Eigenvalues --- 0.25039 0.25121 0.25300 0.25785 0.26768 Eigenvalues --- 0.26923 0.28288 0.28742 0.29283 0.30354 Eigenvalues --- 0.31739 0.32125 0.34000 0.34423 0.34487 Eigenvalues --- 0.34657 0.34825 0.34964 0.35257 0.35357 Eigenvalues --- 0.35389 0.35412 0.35461 0.35480 0.35550 Eigenvalues --- 0.35707 0.35889 0.35989 0.36510 0.37022 Eigenvalues --- 0.37393 0.38729 0.40901 0.41303 0.41883 Eigenvalues --- 0.42444 0.43394 0.44794 0.45188 0.45782 Eigenvalues --- 0.46054 0.46228 0.46555 0.47037 0.47347 Eigenvalues --- 0.47437 0.48567 0.49232 0.50429 0.51078 Eigenvalues --- 0.51395 0.52296 0.53481 0.54320 0.60096 Eigenvalues --- 0.63071 0.63722 1.26092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.39617200D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23482 -0.06300 -0.43195 0.14222 0.11790 Iteration 1 RMS(Cart)= 0.00004084 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57336 0.00000 0.00000 0.00000 0.00000 2.57336 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57700 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61979 0.00000 0.00000 0.00000 0.00000 2.61979 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.97925 0.00000 0.00000 0.00000 0.00001 2.97926 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91588 R24 2.85514 0.00000 0.00000 0.00000 0.00000 2.85514 R25 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70628 0.00000 0.00000 0.00000 0.00000 2.70628 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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3.14018 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.915828D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.976342 6.704863 2 9 0 -1.998119 10.821454 2.785478 3 9 0 2.381725 9.348643 -0.089187 4 8 0 1.104263 8.428603 4.462830 5 7 0 1.121946 11.240784 5.080638 6 7 0 2.155393 10.965560 5.923635 7 7 0 2.676562 12.712240 4.569665 8 7 0 -0.489608 7.369605 6.503783 9 7 0 3.757935 4.170163 12.011531 10 6 0 3.055926 11.872870 5.575250 11 6 0 1.455825 12.281255 4.285921 12 6 0 -0.097129 10.448859 5.107192 13 6 0 -0.043299 9.199622 4.169402 14 6 0 -1.346421 8.336973 4.377347 15 6 0 -1.368992 7.104275 3.449530 16 6 0 -1.470303 7.887758 5.814566 17 6 0 -2.190718 7.267681 8.068769 18 6 0 -0.869729 7.017331 7.789600 19 6 0 2.975561 4.654602 11.298460 20 6 0 0.119049 6.417402 8.703075 21 6 0 -0.124813 6.330196 10.085737 22 6 0 0.804541 5.751660 10.938704 23 6 0 2.012205 5.249887 10.421817 24 6 0 2.270997 5.338273 9.043603 25 6 0 1.332033 5.916199 8.198848 26 6 0 0.076114 9.648587 2.709576 27 6 0 1.189969 9.288132 1.942718 28 6 0 1.292504 9.713884 0.624381 29 6 0 0.322119 10.497469 0.013484 30 6 0 -0.793647 10.864835 0.764937 31 6 0 -0.893424 10.438840 2.082196 32 1 0 4.016590 11.935417 6.068133 33 1 0 0.789595 12.687242 3.538354 34 1 0 0.936864 7.991203 5.321468 35 1 0 -2.205931 8.969101 4.142130 36 1 0 -2.741388 7.061460 8.974392 37 1 0 -1.041024 6.731854 10.504500 38 1 0 0.606446 5.692706 12.003116 39 1 0 3.201731 4.952238 8.642772 40 1 0 1.530529 5.976133 7.135557 41 1 0 1.968646 8.678251 2.380641 42 1 0 0.438485 10.809270 -1.017917 43 1 0 -1.584653 11.474696 0.343672 44 1 0 -0.933940 11.091982 4.832710 45 1 0 -0.231252 10.124600 6.139340 46 1 0 -0.487782 6.482619 3.622050 47 1 0 -2.262412 6.503911 3.639662 48 1 0 -1.380283 7.410342 2.401030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941307 0.000000 3 F 8.761823 5.442050 0.000000 4 O 4.679374 4.261927 4.816560 0.000000 5 N 5.486772 3.895947 5.647507 2.879299 0.000000 6 N 5.991493 5.207731 6.230545 3.110462 1.361765 7 N 7.678701 5.348929 5.753749 4.564328 2.200706 8 N 2.569224 5.293077 7.458445 2.797747 4.428146 9 N 9.381963 12.747231 13.233971 9.064169 10.245945 10 C 7.271027 5.867851 6.237958 4.112110 2.093909 11 C 6.636476 4.038821 5.347811 3.872703 1.351159 12 C 4.118932 3.023731 5.861532 2.437207 1.453958 13 C 4.066662 2.892561 4.902911 1.413318 2.520811 14 C 2.865240 3.021821 5.905293 2.453886 3.875509 15 C 3.734537 3.828079 5.623841 2.982886 5.096664 16 C 1.753220 4.249769 7.199070 2.957718 4.301301 17 C 1.726943 6.370209 9.580704 5.020701 5.973962 18 C 2.557611 6.386380 8.836417 4.117734 5.398407 19 C 8.220741 11.629205 12.331470 8.029363 9.245268 20 C 4.001897 7.674375 9.540218 4.795337 6.114971 21 C 4.720283 8.773509 10.905175 6.126256 7.121748 22 C 6.097755 10.001640 11.706416 7.013757 8.034187 23 C 6.793523 10.268336 11.287938 6.814552 8.075370 24 C 6.323102 9.351724 9.975128 5.647555 7.201739 25 C 5.005298 8.028450 9.031891 4.507980 6.174024 26 C 5.299684 2.384077 3.638528 2.370517 3.041511 27 C 6.463065 3.636651 2.356392 2.664039 3.696487 28 C 7.630790 4.089652 1.352400 4.052292 4.713675 29 C 7.875389 3.629383 2.360576 4.968766 5.183463 30 C 6.956848 2.352705 3.620961 4.817853 4.736677 31 C 5.637253 1.364314 4.077994 3.701247 3.700741 32 H 8.062550 6.942152 6.875811 4.832845 3.136340 33 H 6.812820 3.437926 5.180751 4.369174 2.140406 34 H 4.152176 4.801635 5.762418 0.978060 3.263745 35 H 2.854705 2.305407 6.252575 3.369329 4.137162 36 H 2.458411 7.279607 10.659549 6.083774 6.895899 37 H 4.442754 8.787728 11.436302 6.631967 7.377477 38 H 6.792282 10.865204 12.757009 8.036719 8.886372 39 H 7.147755 9.787443 9.810602 5.827212 7.520646 40 H 4.951124 7.406192 8.018434 3.652366 5.666232 41 H 6.607677 4.526858 2.592318 2.268258 3.817520 42 H 8.907274 4.516968 2.602336 6.012439 6.151885 43 H 7.392211 2.561268 4.521021 5.785881 5.460699 44 H 4.170199 2.323106 6.185301 3.374118 2.076121 45 H 3.532666 3.854324 6.798847 2.733257 2.048869 46 H 4.235137 4.669739 5.497404 2.651107 5.230567 47 H 3.475004 4.409156 6.600365 3.964409 5.997354 48 H 4.625603 3.487866 4.910285 3.385387 5.302239 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501498 6.504552 0.000000 9 N 9.263262 11.380589 7.655935 0.000000 10 C 1.324970 1.363693 5.806237 10.062317 0.000000 11 C 2.214173 1.325315 5.729566 11.435671 2.095107 12 C 2.451002 3.620109 3.403867 10.097199 3.491224 13 C 3.321162 4.460532 2.999581 10.061998 4.327570 14 C 4.643616 5.946793 2.488304 10.084519 5.772192 15 C 5.783770 7.005033 3.189385 10.402031 6.843835 16 C 4.757145 6.482430 1.305858 8.919493 6.035324 17 C 6.096276 8.097986 2.313730 7.779876 7.413008 18 C 5.312409 7.441515 1.386331 6.880868 6.624981 19 C 8.330042 10.501981 6.509037 1.164157 9.212219 20 C 5.705937 7.953046 2.472659 5.407166 6.940509 21 C 6.633929 8.888489 3.747511 4.842536 7.821945 22 C 7.359379 9.618669 4.895006 3.517759 8.444204 23 C 7.274823 9.506617 5.109135 2.596261 8.272997 24 C 6.435364 8.634581 4.265903 3.519100 7.439526 25 C 5.599157 7.820799 2.881668 4.844605 6.733276 26 C 4.048209 4.428118 4.462041 11.405932 4.694550 27 C 4.426456 4.564573 5.225423 11.583136 4.833007 28 C 5.513017 5.144999 6.575632 12.902650 5.681723 29 C 6.205634 5.586358 7.250270 13.992596 6.348123 30 C 5.942992 5.470943 6.726323 13.857179 6.242953 31 C 4.932482 4.909242 5.397565 12.630247 5.463995 32 H 2.103701 2.155119 6.429794 9.782129 1.081537 33 H 3.243325 2.150552 6.221526 12.375233 3.154109 34 H 3.270201 5.087234 1.954245 8.204616 4.429692 35 H 5.116713 6.167059 3.328898 10.978387 6.178418 36 H 6.966174 8.982601 3.356989 7.734663 8.265149 37 H 7.008970 9.209111 4.088584 5.644769 8.216602 38 H 8.195261 10.431463 5.852861 3.500013 9.247261 39 H 6.681958 8.779729 4.903562 3.502790 7.571400 40 H 5.172387 7.298790 2.534138 5.656676 6.287520 41 H 4.221311 4.643925 4.975527 10.783248 4.646859 42 H 7.152437 6.312793 8.322778 14.995433 7.173011 43 H 6.736702 6.127682 7.483172 14.766122 7.004493 44 H 3.278731 3.966126 4.104389 11.020923 4.132818 45 H 2.539649 4.197040 2.790979 9.265612 3.765659 46 H 5.690380 7.051186 3.015150 9.682817 6.740005 47 H 6.681305 7.987598 3.477851 10.572566 7.801086 48 H 6.127750 7.019337 4.198517 11.369335 7.047679 11 12 13 14 15 11 C 0.000000 12 C 2.538470 0.000000 13 C 3.428909 1.562991 0.000000 14 C 4.839246 2.559974 1.576557 0.000000 15 C 5.956531 3.943567 2.581890 1.543016 0.000000 16 C 5.495616 2.990856 2.542418 1.510874 2.493493 17 C 7.262447 4.824308 4.852717 3.934821 4.694603 18 C 6.737423 4.423528 4.307111 3.689466 4.369557 19 C 10.471444 9.019236 8.977426 8.952161 9.299555 20 C 7.462104 5.406454 5.321775 4.954218 5.503253 21 C 8.458805 6.461428 6.575961 6.172940 6.796059 22 C 9.344480 7.542095 7.643998 7.373051 7.914640 23 C 9.348739 7.728119 7.675818 7.572719 7.967686 24 C 8.456065 6.871785 6.635044 6.622073 6.903762 25 C 7.472634 5.669730 5.376694 5.257198 5.591339 26 C 3.364433 2.533577 1.531967 2.554486 3.018176 27 C 3.810520 3.608020 2.546941 3.642170 3.686190 28 C 4.474923 4.750459 3.823089 4.790049 4.677081 29 C 4.766644 5.111164 4.369164 5.147337 5.116643 30 C 4.411768 4.417392 3.863462 4.443552 4.656165 31 C 3.710777 3.128065 2.571927 3.144960 3.635257 32 H 3.139013 4.478386 5.250948 6.676035 7.694251 33 H 1.080529 2.873655 3.640800 4.918467 5.986393 34 H 4.443673 2.674907 1.936040 2.494857 3.099639 35 H 4.939585 2.751014 2.175055 1.092552 2.158180 36 H 8.175856 5.781160 5.910952 4.970482 5.692926 37 H 8.700623 6.621026 6.871593 6.341267 7.072401 38 H 10.182609 8.406531 8.607421 8.304106 8.891496 39 H 8.703151 7.320904 6.970045 7.094785 7.245173 40 H 6.919579 5.173858 4.654663 4.632292 4.823558 41 H 4.107885 3.851826 2.742156 3.884969 3.841842 42 H 5.597536 6.159038 5.452648 6.197340 6.078820 43 H 5.043448 5.094722 4.710408 5.115916 5.365952 44 H 2.724761 1.090505 2.194139 2.822689 4.243143 45 H 3.306441 1.090166 2.184391 2.746603 4.201415 46 H 6.151627 4.253154 2.807003 2.178615 1.092131 47 H 6.900771 4.733361 3.531564 2.177920 1.093063 48 H 5.943241 4.266425 2.848893 2.183031 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240332 1.373180 0.000000 19 C 7.764798 6.629444 5.716716 0.000000 20 C 3.609913 2.541721 1.473783 4.243011 0.000000 21 C 4.741228 3.035623 2.509841 3.727014 1.406708 22 C 5.999551 4.416608 3.784436 2.458921 2.431284 23 C 6.349250 5.222345 4.284620 1.432104 2.810907 24 C 5.560924 4.957804 3.775701 2.459308 2.431328 25 C 4.174318 3.775342 2.495543 3.728325 1.405980 26 C 3.890102 6.287145 5.798687 10.349667 6.809143 27 C 4.901970 7.282841 6.601888 10.591876 7.422290 28 C 6.156774 8.575293 7.955313 11.931679 8.803925 29 C 6.608776 9.035126 8.602316 12.981930 9.601936 30 C 5.900814 8.260586 8.009679 12.795664 9.144764 31 C 4.557565 6.897701 6.654453 11.548419 7.812369 32 H 6.823037 8.020036 7.143328 9.024983 7.251361 33 H 5.772636 7.666718 7.278347 11.380729 8.150759 34 H 2.459329 4.225271 3.209966 7.142382 3.818499 35 H 2.123086 4.279434 4.347284 9.832386 5.720046 36 H 3.504701 1.079777 2.215578 6.624029 2.944576 37 H 4.849316 2.746214 2.735237 4.591112 2.165590 38 H 6.886892 5.077771 4.656978 2.680841 3.413650 39 H 6.200317 5.896547 4.644277 2.681868 3.413689 40 H 3.795302 4.048045 2.696870 4.600470 2.155019 41 H 4.923728 7.186433 6.330234 9.835198 6.964598 42 H 7.672127 10.100665 9.677943 14.000351 10.671843 43 H 6.542926 8.817222 8.707528 13.686365 9.917582 44 H 3.393933 5.164964 5.034888 9.926227 6.159563 45 H 2.577632 3.965374 3.575770 8.174414 4.520925 46 H 2.783324 4.825932 4.219037 8.617636 5.117550 47 H 2.696790 4.495050 4.407397 9.461157 5.596159 48 H 3.447936 5.727165 5.426952 10.282594 6.553603 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406201 0.000000 24 C 2.794612 2.431623 1.405083 0.000000 25 C 2.419534 2.795019 2.418304 1.388979 0.000000 26 C 8.090725 9.134286 9.087115 7.969706 6.755750 27 C 8.762807 9.673828 9.427545 8.197107 7.108395 28 C 10.147678 11.059953 10.790504 9.538695 8.473283 29 C 10.909454 11.921235 11.778238 10.581043 9.434412 30 C 10.386895 11.498012 11.517629 10.414952 9.179899 31 C 9.029307 10.163192 10.242909 9.191873 7.925930 32 H 8.044306 8.501680 8.226083 7.444650 6.926599 33 H 9.171499 10.142371 10.207403 9.301056 8.237807 34 H 5.156002 6.048669 5.889374 4.761537 3.569469 35 H 6.827982 8.099894 8.429691 7.566388 6.188244 36 H 2.935353 4.260012 5.288996 5.300770 4.301843 37 H 1.084498 2.134344 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161656 3.413952 3.879289 39 H 3.879022 3.414220 2.160687 1.084415 2.149898 40 H 3.401335 3.878321 3.399845 2.143781 1.083319 41 H 8.322526 9.119238 8.741629 7.459351 6.471919 42 H 11.986265 12.987463 12.816039 11.598452 10.473267 43 H 11.113273 12.276647 12.379605 11.323008 10.055234 44 H 7.136076 8.296054 8.605113 7.817187 6.576797 45 H 5.475662 6.574904 6.865532 6.132285 4.939238 46 H 6.475664 7.465776 7.348904 6.189799 4.957785 47 H 6.793481 7.952867 8.114342 7.149341 5.835376 48 H 7.861148 8.967528 8.972712 7.858059 6.572961 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414934 1.389169 0.000000 29 C 2.837258 2.436719 1.388829 0.000000 30 C 2.453032 2.794261 2.386728 1.394480 0.000000 31 C 1.399325 2.384137 2.725631 2.400115 1.388019 32 H 5.660110 5.658353 6.479991 7.237098 7.239366 33 H 3.229450 3.776281 4.193448 4.175924 3.676909 34 H 3.210887 3.627953 5.015649 5.902032 5.658127 35 H 2.778785 4.058489 5.016803 5.076679 4.122352 36 H 7.340264 8.358115 9.645223 10.074181 9.254972 37 H 8.397390 9.209560 10.580860 11.229400 10.583091 38 H 10.114352 10.699495 12.087851 12.919669 12.450214 39 H 8.187063 8.230303 9.519087 10.653937 10.629306 40 H 5.932246 6.168541 7.511514 8.522127 8.359785 41 H 2.152075 1.081698 2.148058 3.409404 3.875812 42 H 3.920804 3.412323 2.150898 1.083766 2.167904 43 H 3.419111 3.877697 3.384862 2.167897 1.084013 44 H 2.758858 4.014588 4.956434 5.015583 4.076524 45 H 3.476254 4.509012 5.736313 6.162091 5.454213 46 H 3.342745 3.675039 4.753579 5.458636 5.240274 47 H 4.027747 4.748730 5.659794 5.981427 5.425769 48 H 2.688128 3.215951 3.950516 4.257805 3.867100 31 32 33 34 35 31 C 0.000000 32 H 6.498898 0.000000 33 H 3.163583 4.168755 0.000000 34 H 4.453512 5.059550 5.025332 0.000000 35 H 2.850638 7.157394 4.812722 3.496325 0.000000 36 H 7.894558 8.824515 8.582994 5.266670 5.222697 37 H 9.203192 8.505168 9.345855 5.688745 6.844124 38 H 11.099552 9.264153 10.982225 7.073661 8.968797 39 H 9.482313 7.487159 9.576208 5.039444 8.101468 40 H 7.164339 6.544689 7.650349 2.775583 5.646202 41 H 3.373454 5.329241 4.336181 3.191407 4.540324 42 H 3.394392 8.017677 4.940613 6.955407 6.083194 43 H 2.138518 8.022197 4.160927 6.578087 4.592633 44 H 2.827289 5.171596 2.681564 3.654261 2.569336 45 H 4.122819 4.618257 3.791357 2.566085 3.037002 46 H 4.264667 7.483695 6.335301 2.682063 3.066776 47 H 4.447864 8.650121 6.896273 3.908436 2.516511 48 H 3.083908 7.940415 5.817864 3.773000 2.478479 36 37 38 39 40 36 H 0.000000 37 H 2.311083 0.000000 38 H 4.717482 2.457608 0.000000 39 H 6.315018 4.963269 4.309955 0.000000 40 H 4.775828 4.305088 4.962599 2.472443 0.000000 41 H 8.262929 8.879395 10.166666 7.390396 5.486585 42 H 11.135705 12.311798 13.991238 11.630532 9.541012 43 H 9.762378 11.226419 13.197535 11.589952 9.277298 44 H 6.055206 7.154816 9.107123 8.325672 6.127694 45 H 4.870434 5.587582 7.397789 6.693719 4.615853 46 H 5.836211 6.909146 8.489026 6.415779 4.083483 47 H 5.385131 6.976370 8.878950 7.569390 5.185194 48 H 6.721862 8.138898 9.954769 8.123822 5.739820 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501528 6.016088 4.552071 0.000000 45 H 4.589041 7.221056 6.102804 1.771124 0.000000 46 H 3.520786 6.411488 6.072209 4.786542 4.434702 47 H 4.920847 6.893765 6.002633 4.923271 4.845966 48 H 3.580969 5.152653 4.559985 4.434723 4.760507 46 47 48 46 H 0.000000 47 H 1.774845 0.000000 48 H 1.774294 1.770304 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): 0.2270605 0.0712606 0.0647991 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 3103.1639979058 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000071 0.000014 -0.000002 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 2427 621. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3692 3691. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 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 0.000000443 0.000001404 0.000000977 2 9 0.000000844 0.000001509 0.000000568 3 9 -0.000000816 -0.000000299 -0.000000792 4 8 -0.000000836 -0.000000151 -0.000000208 5 7 -0.000000550 0.000001884 -0.000000423 6 7 0.000003235 -0.000000915 -0.000000821 7 7 0.000001056 0.000000131 -0.000000143 8 7 -0.000000808 0.000000001 0.000000601 9 7 -0.000000769 -0.000002567 -0.000001954 10 6 0.000001437 -0.000003541 0.000001297 11 6 0.000003325 -0.000001749 0.000000024 12 6 0.000000208 -0.000001417 0.000000856 13 6 0.000001145 0.000001914 -0.000000770 14 6 -0.000001747 -0.000000535 0.000001246 15 6 -0.000000797 0.000002378 0.000000786 16 6 0.000000667 0.000001081 0.000000133 17 6 -0.000000735 0.000001195 0.000000325 18 6 0.000000849 0.000000572 -0.000000949 19 6 0.000000440 -0.000002659 -0.000000863 20 6 -0.000000248 -0.000000494 0.000000293 21 6 0.000000203 -0.000000298 -0.000001122 22 6 0.000001100 -0.000001472 -0.000000921 23 6 -0.000001144 -0.000001253 -0.000000862 24 6 -0.000000823 -0.000001399 -0.000001023 25 6 -0.000000680 -0.000001067 -0.000000317 26 6 -0.000000690 0.000000772 0.000000832 27 6 -0.000000088 0.000000103 -0.000000834 28 6 -0.000001284 -0.000000036 0.000001142 29 6 -0.000000598 0.000001131 0.000000036 30 6 0.000000392 0.000001121 0.000000313 31 6 -0.000000516 0.000001033 0.000001790 32 1 0.000002230 -0.000001554 -0.000000708 33 1 0.000001215 0.000000010 0.000000336 34 1 0.000000051 -0.000000626 0.000000052 35 1 -0.000000352 0.000001800 0.000000645 36 1 0.000000195 0.000001022 0.000000934 37 1 0.000000262 0.000000032 0.000000275 38 1 0.000000371 -0.000001170 -0.000000370 39 1 -0.000000873 -0.000002047 -0.000001323 40 1 -0.000000945 -0.000000697 -0.000001056 41 1 -0.000000783 -0.000000390 -0.000000516 42 1 -0.000000773 0.000000999 0.000000224 43 1 -0.000000129 0.000001879 0.000000886 44 1 0.000000916 0.000000935 0.000000306 45 1 0.000001359 0.000000337 0.000000674 46 1 -0.000001526 0.000000524 -0.000000055 47 1 -0.000001913 0.000001131 0.000000430 48 1 -0.000001520 0.000001439 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001118 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 0.000001270 RMS 0.000000286 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= -2.20D-10 DEPred=-1.92D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.44D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00102 0.00227 0.00233 0.00344 0.00416 Eigenvalues --- 0.00796 0.00905 0.01280 0.01514 0.01584 Eigenvalues --- 0.01738 0.01818 0.01924 0.01999 0.02020 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02130 Eigenvalues --- 0.02133 0.02162 0.02164 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02242 0.02306 Eigenvalues --- 0.02418 0.02436 0.02958 0.03437 0.04368 Eigenvalues --- 0.04575 0.04805 0.05122 0.05399 0.05530 Eigenvalues --- 0.05576 0.05910 0.06551 0.06726 0.07148 Eigenvalues --- 0.07370 0.08297 0.08614 0.09747 0.12429 Eigenvalues --- 0.14773 0.15751 0.15918 0.15972 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16011 Eigenvalues --- 0.16047 0.16080 0.16328 0.17063 0.18229 Eigenvalues --- 0.19086 0.19499 0.20223 0.21992 0.22156 Eigenvalues --- 0.22186 0.22903 0.23024 0.23264 0.23681 Eigenvalues --- 0.23874 0.24092 0.24716 0.24784 0.24962 Eigenvalues --- 0.24999 0.25132 0.25332 0.25784 0.26690 Eigenvalues --- 0.27038 0.28183 0.28733 0.29318 0.29746 Eigenvalues --- 0.31849 0.32346 0.33885 0.34356 0.34499 Eigenvalues --- 0.34570 0.34795 0.34940 0.35288 0.35347 Eigenvalues --- 0.35387 0.35412 0.35473 0.35485 0.35516 Eigenvalues --- 0.35710 0.35881 0.35997 0.36109 0.37004 Eigenvalues --- 0.37767 0.38799 0.40830 0.41267 0.41876 Eigenvalues --- 0.42455 0.43301 0.44805 0.45123 0.45692 Eigenvalues --- 0.45927 0.46141 0.46309 0.46935 0.47184 Eigenvalues --- 0.47444 0.48382 0.48802 0.49911 0.51043 Eigenvalues --- 0.51640 0.51980 0.53372 0.54330 0.58927 Eigenvalues --- 0.63453 0.63943 1.26454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.52535845D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.01062 0.29163 -0.42978 -0.00002 0.12755 Iteration 1 RMS(Cart)= 0.00002267 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57336 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61979 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97926 0.00000 0.00000 0.00000 0.00001 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91588 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85514 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06462 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70628 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00001 1.86217 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11171 0.00000 0.00000 0.00000 -0.00001 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00001 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12172 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00000 0.00000 0.00000 2.14587 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97740 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85715 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 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0.00000 0.00000 0.00000 0.00000 -0.01179 D70 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D71 3.10594 0.00000 0.00000 0.00001 0.00001 3.10595 D72 -0.02218 0.00000 0.00000 0.00000 0.00001 -0.02217 D73 2.88315 0.00000 0.00001 0.00003 0.00004 2.88319 D74 -0.26057 0.00000 0.00001 0.00003 0.00004 -0.26052 D75 -0.27261 0.00000 0.00001 0.00003 0.00004 -0.27257 D76 2.86686 0.00000 0.00001 0.00003 0.00004 2.86691 D77 3.12993 0.00000 0.00000 0.00000 0.00000 3.12994 D78 -0.02946 0.00000 0.00000 0.00000 0.00001 -0.02946 D79 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D80 3.11422 0.00000 0.00000 0.00000 0.00001 3.11422 D81 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13295 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D84 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D85 0.00600 0.00000 0.00000 0.00000 0.00000 0.00599 D86 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D87 -3.11803 0.00000 0.00000 0.00000 0.00000 -3.11803 D88 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.676305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978035 7.976396 6.704884 2 9 0 -1.998128 10.821438 2.785465 3 9 0 2.381743 9.348650 -0.089173 4 8 0 1.104263 8.428609 4.462835 5 7 0 1.121934 11.240794 5.080627 6 7 0 2.155383 10.965572 5.923624 7 7 0 2.676549 12.712251 4.569649 8 7 0 -0.489609 7.369597 6.503786 9 7 0 3.757931 4.170125 12.011515 10 6 0 3.055913 11.872885 5.575239 11 6 0 1.455818 12.281254 4.285897 12 6 0 -0.097137 10.448862 5.107191 13 6 0 -0.043301 9.199624 4.169404 14 6 0 -1.346423 8.336970 4.377352 15 6 0 -1.368984 7.104270 3.449539 16 6 0 -1.470299 7.887765 5.814573 17 6 0 -2.190707 7.267732 8.068789 18 6 0 -0.869726 7.017347 7.789609 19 6 0 2.975558 4.654571 11.298448 20 6 0 0.119048 6.417403 8.703080 21 6 0 -0.124821 6.330169 10.085738 22 6 0 0.804532 5.751622 10.938699 23 6 0 2.012201 5.249865 10.421810 24 6 0 2.270999 5.338277 9.043599 25 6 0 1.332037 5.916214 8.198850 26 6 0 0.076114 9.648585 2.709578 27 6 0 1.189976 9.288136 1.942726 28 6 0 1.292515 9.713885 0.624390 29 6 0 0.322128 10.497462 0.013485 30 6 0 -0.793644 10.864822 0.764931 31 6 0 -0.893426 10.438830 2.082191 32 1 0 4.016575 11.935441 6.068124 33 1 0 0.789587 12.687231 3.538325 34 1 0 0.936866 7.991203 5.321471 35 1 0 -2.205935 8.969094 4.142131 36 1 0 -2.741372 7.061539 8.974422 37 1 0 -1.041038 6.731810 10.504505 38 1 0 0.606431 5.692646 12.003109 39 1 0 3.201738 4.952254 8.642767 40 1 0 1.530537 5.976170 7.135561 41 1 0 1.968655 8.678259 2.380653 42 1 0 0.438496 10.809262 -1.017917 43 1 0 -1.584653 11.474676 0.343660 44 1 0 -0.933953 11.091979 4.832707 45 1 0 -0.231251 10.124608 6.139341 46 1 0 -0.487769 6.482621 3.622056 47 1 0 -2.262398 6.503898 3.639674 48 1 0 -1.380282 7.410337 2.401038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442051 0.000000 4 O 4.679363 4.261928 4.816556 0.000000 5 N 5.486735 3.895949 5.647492 2.879300 0.000000 6 N 5.991455 5.207732 6.230522 3.110457 1.361766 7 N 7.678664 5.348933 5.753724 4.564327 2.200707 8 N 2.569224 5.293084 7.458445 2.797751 4.428162 9 N 9.381965 12.747242 13.233958 9.064171 10.245977 10 C 7.270987 5.867854 6.237935 4.112107 2.093908 11 C 6.636441 4.038824 5.347779 3.872696 1.351159 12 C 4.118894 3.023738 5.861527 2.437207 1.453959 13 C 4.066646 2.892562 4.902910 1.413318 2.520809 14 C 2.865236 3.021822 5.905299 2.453887 3.875510 15 C 3.734557 3.828074 5.623848 2.982883 5.096661 16 C 1.753219 4.249769 7.199071 2.957714 4.301297 17 C 1.726942 6.370198 9.580702 5.020693 5.973937 18 C 2.557611 6.386381 8.836415 4.117731 5.398407 19 C 8.220743 11.629216 12.331459 8.029365 9.245299 20 C 4.001896 7.674382 9.540215 4.795338 6.114985 21 C 4.720283 8.773527 10.905178 6.126266 7.121782 22 C 6.097756 10.001658 11.706415 7.013766 8.034224 23 C 6.793524 10.268346 11.287930 6.814554 8.075397 24 C 6.323102 9.351724 9.975112 5.647550 7.201750 25 C 5.005298 8.028447 9.031878 4.507972 6.174027 26 C 5.299671 2.384077 3.638529 2.370516 3.041504 27 C 6.463059 3.636651 2.356392 2.664036 3.696476 28 C 7.630785 4.089652 1.352400 4.052288 4.713662 29 C 7.875384 3.629383 2.360577 4.968763 5.183451 30 C 6.956839 2.352704 3.620961 4.817850 4.736669 31 C 5.637239 1.364313 4.077995 3.701245 3.700735 32 H 8.062511 6.942155 6.875789 4.832845 3.136340 33 H 6.812785 3.437926 5.180717 4.369165 2.140404 34 H 4.152169 4.801640 5.762412 0.978059 3.263755 35 H 2.854696 2.305408 6.252582 3.369330 4.137162 36 H 2.458409 7.279591 10.659546 6.083765 6.895864 37 H 4.442755 8.787756 11.436314 6.631984 7.377522 38 H 6.792283 10.865229 12.757013 8.036732 8.886419 39 H 7.147756 9.787436 9.810578 5.827200 7.520648 40 H 4.951122 7.406175 8.018413 3.652345 5.666214 41 H 6.607672 4.526859 2.592317 2.268255 3.817510 42 H 8.907271 4.516968 2.602338 6.012437 6.151874 43 H 7.392202 2.561268 4.521021 5.785879 5.460694 44 H 4.170154 2.323114 6.185300 3.374118 2.076122 45 H 3.532631 3.854337 6.798841 2.733255 2.048867 46 H 4.235164 4.669732 5.497403 2.651101 5.230562 47 H 3.475040 4.409157 6.600375 3.964406 5.997353 48 H 4.625616 3.487854 4.910300 3.385387 5.302235 6 7 8 9 10 6 N 0.000000 7 N 2.270628 0.000000 8 N 4.501511 6.504566 0.000000 9 N 9.263297 11.380627 7.655932 0.000000 10 C 1.324969 1.363695 5.806248 10.062355 0.000000 11 C 2.214173 1.325314 5.729580 11.435703 2.095107 12 C 2.451000 3.620112 3.403877 10.097216 3.491222 13 C 3.321155 4.460530 2.999588 10.062004 4.327566 14 C 4.643614 5.946794 2.488304 10.084516 5.772191 15 C 5.783763 7.005028 3.189376 10.402014 6.843829 16 C 4.757138 6.482426 1.305858 8.919491 6.035317 17 C 6.096248 8.097959 2.313730 7.779881 7.412977 18 C 5.312406 7.441514 1.386330 6.880870 6.624977 19 C 8.330075 10.502016 6.509035 1.164157 9.212254 20 C 5.705951 7.953060 2.472658 5.407168 6.940522 21 C 6.633964 8.888525 3.747515 4.842537 7.821980 22 C 7.359419 9.618711 4.895008 3.517759 8.444245 23 C 7.274853 9.506648 5.109133 2.596261 8.273027 24 C 6.435375 8.634592 4.265896 3.519101 7.439536 25 C 5.599158 7.820801 2.881659 4.844605 6.733276 26 C 4.048198 4.428111 4.462044 11.405934 4.694542 27 C 4.426438 4.564558 5.225424 11.583132 4.832991 28 C 5.512998 5.144980 6.575633 12.902642 5.681704 29 C 6.205618 5.586342 7.250273 13.992593 6.348108 30 C 5.942981 5.470933 6.726327 13.857180 6.242944 31 C 4.932474 4.909237 5.397569 12.630251 5.463989 32 H 2.103702 2.155118 6.429808 9.782174 1.081537 33 H 3.243325 2.150553 6.221537 12.375261 3.154110 34 H 3.270205 5.087241 1.954250 8.204616 4.429696 35 H 5.116712 6.167061 3.328900 10.978387 6.178417 36 H 6.966136 8.982563 3.356990 7.734671 8.265107 37 H 7.009017 9.209161 4.088594 5.644768 8.216649 38 H 8.195312 10.431518 5.852865 3.500013 9.247314 39 H 6.681959 8.779730 4.903552 3.502790 7.571401 40 H 5.172365 7.298769 2.534121 5.656678 6.287497 41 H 4.221293 4.643911 4.975528 10.783241 4.646843 42 H 7.152421 6.312775 8.322780 14.995428 7.172996 43 H 6.736695 6.127676 7.483177 14.766127 7.004487 44 H 3.278731 3.966132 4.104397 11.020940 4.132819 45 H 2.539641 4.197038 2.790995 9.265628 3.765651 46 H 5.690370 7.051179 3.015144 9.682800 6.739996 47 H 6.681299 7.987596 3.477838 10.572539 7.801081 48 H 6.127743 7.019333 4.198511 11.369321 7.047674 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428902 1.562990 0.000000 14 C 4.839245 2.559974 1.576560 0.000000 15 C 5.956522 3.943564 2.581888 1.543014 0.000000 16 C 5.495612 2.990849 2.542416 1.510872 2.493494 17 C 7.262424 4.824281 4.852707 3.934818 4.694616 18 C 6.737423 4.423523 4.307110 3.689464 4.369556 19 C 10.471474 9.019253 8.977432 8.952158 9.299539 20 C 7.462118 5.406461 5.321779 4.954217 5.503247 21 C 8.458841 6.461450 6.575974 6.172944 6.796051 22 C 9.344519 7.542119 7.644011 7.373053 7.914629 23 C 9.348766 7.728134 7.675824 7.572717 7.967672 24 C 8.456073 6.871787 6.635040 6.622066 6.903746 25 C 7.472634 5.669726 5.376688 5.257190 5.591328 26 C 3.364418 2.533575 1.531965 2.554489 3.018176 27 C 3.810496 3.608016 2.546940 3.642175 3.686194 28 C 4.474895 4.750455 3.823087 4.790054 4.677086 29 C 4.766620 5.111163 4.369163 5.147342 5.116647 30 C 4.411752 4.417393 3.863461 4.443555 4.656166 31 C 3.710767 3.128066 2.571925 3.144962 3.635256 32 H 3.139013 4.478386 5.250946 6.676036 7.694248 33 H 1.080529 2.873658 3.640792 4.918463 5.986381 34 H 4.443676 2.674914 1.936044 2.494859 3.099633 35 H 4.939585 2.751015 2.175057 1.092553 2.158179 36 H 8.175823 5.781126 5.910938 4.970479 5.692944 37 H 8.700672 6.621059 6.871615 6.341278 7.072398 38 H 10.182661 8.406562 8.607438 8.304111 8.891485 39 H 8.703148 7.320899 6.970036 7.094774 7.245156 40 H 6.919556 5.173836 4.654644 4.632276 4.823545 41 H 4.107861 3.851822 2.742155 3.884974 3.841847 42 H 5.597512 6.159036 5.452647 6.197345 6.078824 43 H 5.043437 5.094725 4.710408 5.115919 5.365952 44 H 2.724771 1.090506 2.194138 2.822686 4.243139 45 H 3.306445 1.090166 2.184393 2.746610 4.201418 46 H 6.151613 4.253149 2.806999 2.178616 1.092131 47 H 6.900766 4.733361 3.531564 2.177919 1.093063 48 H 5.943230 4.266422 2.848892 2.183028 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764797 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741231 3.035621 2.509842 3.727015 1.406707 22 C 5.999553 4.416609 3.784438 2.458921 2.431285 23 C 6.349249 5.222349 4.284621 1.432105 2.810908 24 C 5.560918 4.957809 3.775701 2.459309 2.431328 25 C 4.174312 3.775346 2.495542 3.728325 1.405980 26 C 3.890100 6.287136 5.798685 10.349668 6.809145 27 C 4.901969 7.282836 6.601886 10.591872 7.422290 28 C 6.156774 8.575289 7.955311 11.931672 8.803923 29 C 6.608777 9.035121 8.602315 12.981928 9.601937 30 C 5.900814 8.260580 8.009679 12.795666 9.144766 31 C 4.557564 6.897692 6.654452 11.548423 7.812372 32 H 6.823032 8.020007 7.143325 9.025025 7.251376 33 H 5.772630 7.666695 7.278345 11.380755 8.150770 34 H 2.459328 4.225267 3.209965 7.142382 3.818502 35 H 2.123086 4.279428 4.347282 9.832387 5.720046 36 H 3.504700 1.079777 2.215580 6.624037 2.944578 37 H 4.849326 2.746209 2.735240 4.591112 2.165591 38 H 6.886896 5.077770 4.656979 2.680841 3.413650 39 H 6.200309 5.896554 4.644276 2.681868 3.413689 40 H 3.795289 4.048049 2.696866 4.600471 2.155018 41 H 4.923727 7.186429 6.330232 9.835191 6.964596 42 H 7.672129 10.100661 9.677943 14.000347 10.671844 43 H 6.542927 8.817216 8.707529 13.686370 9.917586 44 H 3.393923 5.164932 5.034881 9.926243 6.159567 45 H 2.577631 3.965347 3.575767 8.174430 4.520933 46 H 2.783330 4.825954 4.219043 8.617621 5.117547 47 H 2.696794 4.495069 4.407395 9.461132 5.596147 48 H 3.447936 5.727174 5.426952 10.282581 6.553598 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419532 2.795018 2.418304 1.388979 0.000000 26 C 8.090736 9.134295 9.087117 7.969699 6.755742 27 C 8.762814 9.673833 9.427542 8.197097 7.108385 28 C 10.147684 11.059957 10.790499 9.538682 8.473271 29 C 10.909463 11.921242 11.778237 10.581032 9.434403 30 C 10.386907 11.498023 11.517631 10.414945 9.179891 31 C 9.029320 10.163204 10.242913 9.191867 7.925923 32 H 8.044344 8.501726 8.226119 7.444666 6.926604 33 H 9.171532 10.142407 10.207427 9.301061 8.237804 34 H 5.156012 6.048677 5.889375 4.761529 3.569461 35 H 6.827988 8.099900 8.429692 7.566383 6.188238 36 H 2.935347 4.260012 5.289003 5.300781 4.301853 37 H 1.084498 2.134344 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413951 3.879288 39 H 3.879021 3.414219 2.160686 1.084414 2.149898 40 H 3.401333 3.878320 3.399846 2.143782 1.083320 41 H 8.322530 9.119240 8.741624 7.459339 6.471908 42 H 11.986273 12.987470 12.816036 11.598441 10.473258 43 H 11.113287 12.276661 12.379610 11.323002 10.055227 44 H 7.136097 8.296077 8.605127 7.817187 6.576791 45 H 5.475687 6.574929 6.865548 6.132286 4.939234 46 H 6.475659 7.465767 7.348890 6.189786 4.957777 47 H 6.793465 7.952846 8.114319 7.149320 5.835360 48 H 7.861142 8.967519 8.972701 7.858047 6.572952 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414934 1.389168 0.000000 29 C 2.837258 2.436719 1.388830 0.000000 30 C 2.453031 2.794260 2.386728 1.394480 0.000000 31 C 1.399324 2.384137 2.725632 2.400116 1.388020 32 H 5.660104 5.658339 6.479974 7.237084 7.239357 33 H 3.229432 3.776254 4.193416 4.175896 3.676889 34 H 3.210887 3.627949 5.015645 5.902030 5.658127 35 H 2.778788 4.058495 5.016809 5.076685 4.122357 36 H 7.340252 8.358109 9.645218 10.074175 9.254963 37 H 8.397410 9.209576 10.580875 11.229419 10.583113 38 H 10.114367 10.699504 12.087859 12.919682 12.450231 39 H 8.187049 8.230286 9.519067 10.653919 10.629291 40 H 5.932226 6.168520 7.511493 8.522107 8.359764 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920804 3.412323 2.150899 1.083766 2.167903 43 H 3.419111 3.877697 3.384862 2.167897 1.084014 44 H 2.758858 4.014588 4.956434 5.015585 4.076528 45 H 3.476255 4.509008 5.736310 6.162091 5.454217 46 H 3.342739 3.675036 4.753576 5.458632 5.240268 47 H 4.027751 4.748737 5.659803 5.981436 5.425776 48 H 2.688130 3.215961 3.950527 4.257811 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498894 0.000000 33 H 3.163568 4.168755 0.000000 34 H 4.453513 5.059556 5.025333 0.000000 35 H 2.850642 7.157395 4.812720 3.496328 0.000000 36 H 7.894545 8.824474 8.582961 5.266665 5.222690 37 H 9.203214 8.505216 9.345902 5.688762 6.844138 38 H 11.099570 9.264212 10.982273 7.073672 8.968806 39 H 9.482301 7.487165 9.576202 5.039430 8.101459 40 H 7.164320 6.544672 7.650323 2.775559 5.646188 41 H 3.373454 5.329227 4.336157 3.191401 4.540329 42 H 3.394393 8.017662 4.940584 6.955405 6.083201 43 H 2.138519 8.022191 4.160912 6.578088 4.592637 44 H 2.827292 5.171597 2.681574 3.654267 2.569334 45 H 4.122824 4.618248 3.791362 2.566092 3.037011 46 H 4.264660 7.483689 6.335284 2.682054 3.066777 47 H 4.447868 8.650118 6.896266 3.908429 2.516514 48 H 3.083904 7.940413 5.817849 3.772998 2.478473 36 37 38 39 40 36 H 0.000000 37 H 2.311062 0.000000 38 H 4.717478 2.457607 0.000000 39 H 6.315032 4.963268 4.309953 0.000000 40 H 4.775839 4.305087 4.962598 2.472445 0.000000 41 H 8.262925 8.879408 10.166671 7.390377 5.486564 42 H 11.135700 12.311817 13.991250 11.630513 9.540992 43 H 9.762368 11.226445 13.197556 11.589939 9.277278 44 H 6.055164 7.154847 9.107154 8.325666 6.127671 45 H 4.870399 5.587619 7.397823 6.693713 4.615831 46 H 5.836240 6.909146 8.489015 6.415763 4.083475 47 H 5.385158 6.976358 8.878928 7.569367 5.185179 48 H 6.721875 8.138898 9.954760 8.123808 5.739809 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527805 0.000000 44 H 4.501527 6.016090 4.552077 0.000000 45 H 4.589036 7.221056 6.102811 1.771127 0.000000 46 H 3.520784 6.411484 6.072203 4.786537 4.434703 47 H 4.920852 6.893775 6.002639 4.923270 4.845972 48 H 3.580981 5.152660 4.559981 4.434717 4.760510 46 47 48 46 H 0.000000 47 H 1.774845 0.000000 48 H 1.774295 1.770304 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): 0.2270611 0.0712604 0.0647991 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 3103.1650413807 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000043 0.000006 0.000000 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3155 1662. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3687 3686. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 3 cycles NFock= 3 Conv=0.85D-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 -0.000000004 0.000001415 0.000000991 2 9 0.000000643 0.000001618 0.000000981 3 9 -0.000000971 -0.000000303 -0.000000670 4 8 -0.000000292 -0.000000119 -0.000000720 5 7 0.000000664 -0.000000602 -0.000000891 6 7 0.000002045 -0.000000026 0.000000411 7 7 0.000001885 -0.000001805 -0.000000486 8 7 -0.000000569 0.000000145 0.000000342 9 7 -0.000000682 -0.000002598 -0.000001905 10 6 0.000002245 -0.000001801 0.000000089 11 6 0.000001335 0.000000155 0.000001377 12 6 0.000000881 -0.000000384 -0.000000080 13 6 0.000000343 0.000000690 0.000000481 14 6 -0.000000442 0.000000646 0.000000651 15 6 -0.000001524 0.000001523 0.000000364 16 6 0.000000210 0.000001091 0.000000365 17 6 -0.000000100 0.000000950 0.000000593 18 6 0.000000060 0.000000382 -0.000000193 19 6 0.000000207 -0.000002620 -0.000000985 20 6 -0.000000298 -0.000000380 0.000000008 21 6 0.000000228 -0.000000468 -0.000000411 22 6 0.000000120 -0.000001015 -0.000000798 23 6 -0.000000516 -0.000001487 -0.000000955 24 6 -0.000000928 -0.000001320 -0.000001382 25 6 -0.000000301 -0.000001145 -0.000000595 26 6 -0.000000267 0.000000593 0.000000381 27 6 -0.000000120 -0.000000090 -0.000000526 28 6 -0.000001443 0.000000361 0.000000426 29 6 -0.000000440 0.000000944 0.000000170 30 6 0.000000214 0.000001160 0.000000543 31 6 -0.000000428 0.000001192 0.000000682 32 1 0.000002087 -0.000001901 -0.000000589 33 1 0.000001609 0.000000170 0.000000455 34 1 -0.000000546 -0.000000397 0.000000197 35 1 -0.000000227 0.000001641 0.000000723 36 1 0.000000327 0.000000994 0.000000723 37 1 0.000000468 -0.000000010 0.000000222 38 1 0.000000355 -0.000001129 -0.000000364 39 1 -0.000000811 -0.000002061 -0.000001401 40 1 -0.000000807 -0.000000878 -0.000000767 41 1 -0.000000891 -0.000000286 -0.000000399 42 1 -0.000000727 0.000000938 0.000000377 43 1 -0.000000044 0.000001812 0.000001032 44 1 0.000000951 0.000000833 0.000000587 45 1 0.000001053 0.000000179 0.000000433 46 1 -0.000001490 0.000000683 0.000000017 47 1 -0.000001624 0.000001425 0.000000399 48 1 -0.000001438 0.000001285 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000000959 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 0.000001101 RMS 0.000000164 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= -7.14D-11 DEPred=-8.68D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.32D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00106 0.00217 0.00230 0.00334 0.00414 Eigenvalues --- 0.00793 0.00909 0.01305 0.01481 0.01578 Eigenvalues --- 0.01739 0.01820 0.01937 0.02002 0.02022 Eigenvalues --- 0.02083 0.02091 0.02120 0.02129 0.02131 Eigenvalues --- 0.02135 0.02161 0.02166 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02229 0.02248 0.02310 Eigenvalues --- 0.02419 0.02437 0.03100 0.04314 0.04421 Eigenvalues --- 0.04762 0.04978 0.05117 0.05386 0.05521 Eigenvalues --- 0.05596 0.05894 0.06553 0.06755 0.07195 Eigenvalues --- 0.07373 0.08292 0.08487 0.09729 0.12163 Eigenvalues --- 0.14444 0.15761 0.15907 0.15972 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16018 0.16071 0.16354 0.17006 0.18232 Eigenvalues --- 0.19086 0.19514 0.20084 0.21978 0.22163 Eigenvalues --- 0.22348 0.22927 0.23033 0.23249 0.23686 Eigenvalues --- 0.23737 0.24086 0.24694 0.24803 0.24950 Eigenvalues --- 0.24998 0.25216 0.25364 0.25774 0.26681 Eigenvalues --- 0.26975 0.28133 0.28874 0.29320 0.29676 Eigenvalues --- 0.31874 0.32465 0.33886 0.34314 0.34513 Eigenvalues --- 0.34524 0.34785 0.34936 0.35274 0.35342 Eigenvalues --- 0.35386 0.35415 0.35476 0.35500 0.35518 Eigenvalues --- 0.35687 0.35855 0.35991 0.36039 0.36877 Eigenvalues --- 0.37935 0.38665 0.40637 0.41239 0.41859 Eigenvalues --- 0.42477 0.43284 0.44772 0.44964 0.45328 Eigenvalues --- 0.45929 0.46214 0.46268 0.46849 0.47111 Eigenvalues --- 0.47444 0.48470 0.48757 0.49812 0.51006 Eigenvalues --- 0.51659 0.52196 0.53382 0.54333 0.58169 Eigenvalues --- 0.63523 0.63893 1.26190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.43575075D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.68235 0.43120 -0.11006 -0.12545 0.12197 Iteration 1 RMS(Cart)= 0.00001463 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00000 1.86217 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97740 0.00000 0.00000 0.00000 0.00000 1.97740 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 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0.00000 0.00000 2.12075 A80 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A81 2.08091 0.00000 0.00000 0.00000 0.00000 2.08091 A82 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 A83 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14238 0.00000 0.00000 0.00000 0.00000 3.14238 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11471 0.00000 0.00000 0.00000 0.00000 3.11471 D3 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D4 -3.11385 0.00000 0.00000 0.00000 0.00000 -3.11385 D5 1.26331 0.00000 -0.00001 0.00000 -0.00001 1.26331 D6 -0.83831 0.00000 -0.00001 0.00000 -0.00001 -0.83831 D7 -2.93743 0.00000 -0.00001 0.00000 -0.00001 -2.93744 D8 0.00047 0.00000 -0.00001 0.00000 -0.00001 0.00046 D9 3.12370 0.00000 0.00000 0.00000 -0.00001 3.12370 D10 -0.00129 0.00000 0.00001 0.00000 0.00001 -0.00128 D11 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D12 -3.12246 0.00000 0.00000 0.00000 0.00001 -3.12245 D13 0.02920 0.00000 0.00000 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0.00000 0.00000 0.01458 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.460957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978038 7.976382 6.704877 2 9 0 -1.998128 10.821438 2.785465 3 9 0 2.381741 9.348654 -0.089176 4 8 0 1.104264 8.428610 4.462834 5 7 0 1.121931 11.240794 5.080634 6 7 0 2.155382 10.965566 5.923628 7 7 0 2.676548 12.712251 4.569663 8 7 0 -0.489607 7.369598 6.503784 9 7 0 3.757929 4.170129 12.011516 10 6 0 3.055914 11.872877 5.575246 11 6 0 1.455813 12.281263 4.285915 12 6 0 -0.097140 10.448860 5.107190 13 6 0 -0.043300 9.199624 4.169402 14 6 0 -1.346421 8.336967 4.377349 15 6 0 -1.368978 7.104268 3.449536 16 6 0 -1.470298 7.887762 5.814570 17 6 0 -2.190708 7.267721 8.068783 18 6 0 -0.869725 7.017345 7.789606 19 6 0 2.975557 4.654575 11.298449 20 6 0 0.119049 6.417404 8.703079 21 6 0 -0.124810 6.330196 10.085740 22 6 0 0.804543 5.751650 10.938702 23 6 0 2.012201 5.249869 10.421810 24 6 0 2.270989 5.338257 9.043596 25 6 0 1.332027 5.916193 8.198846 26 6 0 0.076115 9.648587 2.709577 27 6 0 1.189976 9.288139 1.942724 28 6 0 1.292514 9.713888 0.624388 29 6 0 0.322126 10.497465 0.013484 30 6 0 -0.793646 10.864823 0.764931 31 6 0 -0.893427 10.438830 2.082191 32 1 0 4.016579 11.935428 6.068127 33 1 0 0.789581 12.687248 3.538349 34 1 0 0.936870 7.991208 5.321472 35 1 0 -2.205934 8.969090 4.142128 36 1 0 -2.741374 7.061520 8.974414 37 1 0 -1.041018 6.731858 10.504508 38 1 0 0.606450 5.692694 12.003115 39 1 0 3.201719 4.952216 8.642762 40 1 0 1.530518 5.976130 7.135554 41 1 0 1.968656 8.678263 2.380650 42 1 0 0.438493 10.809265 -1.017918 43 1 0 -1.584656 11.474676 0.343661 44 1 0 -0.933955 11.091977 4.832703 45 1 0 -0.231258 10.124606 6.139340 46 1 0 -0.487761 6.482622 3.622054 47 1 0 -2.262391 6.503891 3.639669 48 1 0 -1.380277 7.410334 2.401035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941291 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679365 4.261928 4.816557 0.000000 5 N 5.486738 3.895951 5.647500 2.879300 0.000000 6 N 5.991458 5.207733 6.230526 3.110452 1.361767 7 N 7.678667 5.348938 5.753736 4.564326 2.200707 8 N 2.569224 5.293084 7.458447 2.797751 4.428157 9 N 9.381963 12.747240 13.233963 9.064171 10.245971 10 C 7.270991 5.867857 6.237939 4.112101 2.093910 11 C 6.636445 4.038830 5.347800 3.872702 1.351159 12 C 4.118898 3.023736 5.861529 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865236 3.021823 5.905299 2.453888 3.875511 15 C 3.734555 3.828077 5.623846 2.982882 5.096662 16 C 1.753220 4.249769 7.199071 2.957715 4.301295 17 C 1.726942 6.370200 9.580703 5.020695 5.973937 18 C 2.557610 6.386380 8.836416 4.117732 5.398403 19 C 8.220741 11.629215 12.331463 8.029365 9.245292 20 C 4.001896 7.674380 9.540217 4.795339 6.114979 21 C 4.720283 8.773516 10.905173 6.126258 7.121757 22 C 6.097756 10.001649 11.706412 7.013759 8.034202 23 C 6.793522 10.268344 11.287933 6.814553 8.075391 24 C 6.323099 9.351729 9.975122 5.647557 7.201760 25 C 5.005295 8.028453 9.031888 4.507982 6.174040 26 C 5.299673 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664037 3.696482 28 C 7.630785 4.089651 1.352400 4.052289 4.713668 29 C 7.875385 3.629383 2.360576 4.968765 5.183458 30 C 6.956839 2.352704 3.620960 4.817851 4.736674 31 C 5.637241 1.364313 4.077995 3.701246 3.700740 32 H 8.062516 6.942157 6.875789 4.832837 3.136343 33 H 6.812790 3.437936 5.180746 4.369176 2.140404 34 H 4.152172 4.801640 5.762415 0.978060 3.263750 35 H 2.854697 2.305409 6.252581 3.369330 4.137164 36 H 2.458410 7.279594 10.659548 6.083767 6.895867 37 H 4.442756 8.787739 11.436303 6.631970 7.377484 38 H 6.792283 10.865216 12.757006 8.036721 8.886387 39 H 7.147753 9.787447 9.810595 5.827215 7.520671 40 H 4.951118 7.406189 8.018430 3.652366 5.666245 41 H 6.607673 4.526859 2.592317 2.268257 3.817515 42 H 8.907270 4.516967 2.602337 6.012438 6.151881 43 H 7.392202 2.561267 4.521020 5.785880 5.460699 44 H 4.170161 2.323109 6.185298 3.374117 2.076123 45 H 3.532633 3.854333 6.798844 2.733257 2.048867 46 H 4.235162 4.669734 5.497400 2.651099 5.230561 47 H 3.475036 4.409162 6.600373 3.964405 5.997355 48 H 4.625614 3.487859 4.910297 3.385388 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501504 6.504561 0.000000 9 N 9.263288 11.380616 7.655931 0.000000 10 C 1.324968 1.363695 5.806240 10.062342 0.000000 11 C 2.214172 1.325314 5.729577 11.435696 2.095108 12 C 2.451002 3.620113 3.403875 10.097215 3.491224 13 C 3.321153 4.460530 2.999587 10.062004 4.327563 14 C 4.643612 5.946795 2.488304 10.084515 5.772189 15 C 5.783759 7.005030 3.189377 10.402013 6.843826 16 C 4.757134 6.482424 1.305858 8.919490 6.035314 17 C 6.096249 8.097959 2.313730 7.779879 7.412977 18 C 5.312400 7.441508 1.386330 6.880869 6.624970 19 C 8.330065 10.502005 6.509034 1.164156 9.212241 20 C 5.705942 7.953051 2.472657 5.407167 6.940511 21 C 6.633936 8.888495 3.747511 4.842537 7.821948 22 C 7.359392 9.618681 4.895005 3.517759 8.444214 23 C 7.274843 9.506636 5.109131 2.596261 8.273014 24 C 6.435384 8.634601 4.265897 3.519101 7.439544 25 C 5.599170 7.820813 2.881661 4.844605 6.733287 26 C 4.048198 4.428116 4.462044 11.405934 4.694542 27 C 4.426439 4.564565 5.225425 11.583134 4.832992 28 C 5.513001 5.144990 6.575633 12.902645 5.681708 29 C 6.205622 5.586354 7.250273 13.992595 6.348114 30 C 5.942985 5.470943 6.726327 13.857181 6.242949 31 C 4.932476 4.909244 5.397569 12.630251 5.463993 32 H 2.103703 2.155118 6.429799 9.782160 1.081537 33 H 3.243325 2.150553 6.221538 12.375257 3.154111 34 H 3.270194 5.087234 1.954251 8.204615 4.429684 35 H 5.116712 6.167064 3.328900 10.978387 6.178418 36 H 6.966139 8.982565 3.356990 7.734667 8.265110 37 H 7.008974 9.209114 4.088588 5.644769 8.216602 38 H 8.195275 10.431476 5.852861 3.500014 9.247272 39 H 6.681983 8.779755 4.903555 3.502790 7.571424 40 H 5.172397 7.298802 2.534126 5.656678 6.287529 41 H 4.221292 4.643915 4.975529 10.783244 4.646841 42 H 7.152425 6.312789 8.322781 14.995431 7.173003 43 H 6.736699 6.127686 7.483176 14.766126 7.004494 44 H 3.278735 3.966133 4.104396 11.020941 4.132824 45 H 2.539645 4.197038 2.790991 9.265628 3.765655 46 H 5.690363 7.051177 3.015145 9.682799 6.739988 47 H 6.681296 7.987599 3.477839 10.572536 7.801079 48 H 6.127742 7.019338 4.198512 11.369321 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538475 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839251 2.559974 1.576561 0.000000 15 C 5.956530 3.943563 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542416 1.510872 2.493494 17 C 7.262424 4.824283 4.852709 3.934818 4.694615 18 C 6.737419 4.423521 4.307110 3.689463 4.369556 19 C 10.471467 9.019251 8.977431 8.952157 9.299539 20 C 7.462112 5.406458 5.321778 4.954216 5.503247 21 C 8.458814 6.461433 6.575964 6.172940 6.796054 22 C 9.344494 7.542105 7.644003 7.373049 7.914631 23 C 9.348758 7.728131 7.675822 7.572716 7.967671 24 C 8.456084 6.871796 6.635047 6.622067 6.903743 25 C 7.472648 5.669738 5.376696 5.257192 5.591324 26 C 3.364431 2.533575 1.531965 2.554490 3.018177 27 C 3.810513 3.608017 2.546940 3.642175 3.686193 28 C 4.474915 4.750456 3.823087 4.790053 4.677085 29 C 4.766639 5.111163 4.369163 5.147342 5.116647 30 C 4.411768 4.417393 3.863462 4.443555 4.656166 31 C 3.710780 3.128066 2.571926 3.144962 3.635256 32 H 3.139013 4.478389 5.250942 6.676033 7.694242 33 H 1.080529 2.873659 3.640803 4.918473 5.986396 34 H 4.443676 2.674911 1.936044 2.494862 3.099636 35 H 4.939591 2.751014 2.175058 1.092553 2.158179 36 H 8.175825 5.781131 5.910942 4.970480 5.692941 37 H 8.700630 6.621031 6.871599 6.341271 7.072402 38 H 10.182624 8.406541 8.607426 8.304106 8.891489 39 H 8.703174 7.320918 6.970048 7.094777 7.245150 40 H 6.919590 5.173862 4.654661 4.632280 4.823537 41 H 4.107877 3.851824 2.742156 3.884974 3.841846 42 H 5.597532 6.159037 5.452647 6.197345 6.078824 43 H 5.043451 5.094724 4.710408 5.115919 5.365953 44 H 2.724769 1.090506 2.194136 2.822686 4.243138 45 H 3.306443 1.090166 2.184393 2.746607 4.201415 46 H 6.151620 4.253147 2.806998 2.178615 1.092131 47 H 6.900775 4.733361 3.531566 2.177920 1.093064 48 H 5.943242 4.266422 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764795 6.629447 5.716717 0.000000 20 C 3.609911 2.541722 1.473783 4.243012 0.000000 21 C 4.741228 3.035623 2.509841 3.727015 1.406707 22 C 5.999550 4.416609 3.784437 2.458921 2.431284 23 C 6.349247 5.222347 4.284620 1.432105 2.810907 24 C 5.560918 4.957805 3.775700 2.459309 2.431328 25 C 4.174312 3.775342 2.495541 3.728325 1.405980 26 C 3.890100 6.287138 5.798685 10.349668 6.809144 27 C 4.901970 7.282838 6.601887 10.591874 7.422291 28 C 6.156773 8.575290 7.955311 11.931675 8.803924 29 C 6.608777 9.035122 8.602315 12.981929 9.601937 30 C 5.900814 8.260580 8.009678 12.795666 9.144766 31 C 4.557563 6.897693 6.654451 11.548422 7.812370 32 H 6.823028 8.020008 7.143319 9.025010 7.251365 33 H 5.772634 7.666696 7.278344 11.380750 8.150766 34 H 2.459330 4.225269 3.209966 7.142381 3.818501 35 H 2.123086 4.279429 4.347282 9.832386 5.720046 36 H 3.504701 1.079777 2.215579 6.624034 2.944576 37 H 4.849321 2.746214 2.735239 4.591113 2.165590 38 H 6.886893 5.077772 4.656979 2.680841 3.413649 39 H 6.200310 5.896549 4.644275 2.681867 3.413689 40 H 3.795291 4.048043 2.696865 4.600472 2.155018 41 H 4.923728 7.186431 6.330234 9.835194 6.964598 42 H 7.672128 10.100662 9.677943 14.000349 10.671844 43 H 6.542926 8.817216 8.707528 13.686369 9.917585 44 H 3.393924 5.164938 5.034882 9.926243 6.159567 45 H 2.577628 3.965348 3.575764 8.174430 4.520931 46 H 2.783330 4.825952 4.219042 8.617620 5.117547 47 H 2.696795 4.495067 4.407395 9.461129 5.596146 48 H 3.447936 5.727173 5.426952 10.282581 6.553598 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090727 9.134288 9.087117 7.969705 6.755750 27 C 8.762808 9.673827 9.427544 8.197105 7.108394 28 C 10.147678 11.059951 10.790501 9.538691 8.473280 29 C 10.909456 11.921237 11.778238 10.581040 9.434411 30 C 10.386899 11.498016 11.517630 10.414951 9.179898 31 C 9.029310 10.163196 10.242912 9.191873 7.925930 32 H 8.044311 8.501693 8.226104 7.444673 6.926614 33 H 9.171507 10.142385 10.207421 9.301074 8.237820 34 H 5.156003 6.048669 5.889374 4.761536 3.569470 35 H 6.827984 8.099896 8.429690 7.566384 6.188240 36 H 2.935352 4.260013 5.288999 5.300774 4.301846 37 H 1.084498 2.134344 3.394889 3.878888 3.407745 38 H 2.148832 1.084293 2.161655 3.413952 3.879288 39 H 3.879022 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322525 9.119236 8.741626 7.459348 6.471918 42 H 11.986266 12.987464 12.816038 11.598449 10.473266 43 H 11.113278 12.276653 12.379609 11.323008 10.055233 44 H 7.136083 8.296065 8.605126 7.817198 6.576803 45 H 5.475669 6.574914 6.865546 6.132297 4.939247 46 H 6.475662 7.465770 7.348890 6.189781 4.957771 47 H 6.793471 7.952850 8.114317 7.149311 5.835351 48 H 7.861144 8.967521 8.972701 7.858044 6.572950 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414934 1.389168 0.000000 29 C 2.837258 2.436719 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660102 5.658337 6.479974 7.237086 7.239361 33 H 3.229452 3.776279 4.193445 4.175924 3.676913 34 H 3.210888 3.627952 5.015647 5.902032 5.658129 35 H 2.778788 4.058494 5.016807 5.076684 4.122356 36 H 7.340255 8.358111 9.645219 10.074176 9.254965 37 H 8.397395 9.209563 10.580862 11.229405 10.583097 38 H 10.114356 10.699495 12.087850 12.919672 12.450220 39 H 8.187062 8.230301 9.519082 10.653933 10.629304 40 H 5.932242 6.168537 7.511509 8.522122 8.359779 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412323 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758855 4.014586 4.956431 5.015581 4.076525 45 H 3.476254 4.509010 5.736311 6.162091 5.454216 46 H 3.342739 3.675034 4.753574 5.458632 5.240267 47 H 4.027752 4.748736 5.659801 5.981436 5.425777 48 H 2.688132 3.215960 3.950525 4.257811 3.867101 31 32 33 34 35 31 C 0.000000 32 H 6.498896 0.000000 33 H 3.163589 4.168756 0.000000 34 H 4.453514 5.059543 5.025338 0.000000 35 H 2.850641 7.157395 4.812729 3.496330 0.000000 36 H 7.894547 8.824478 8.582963 5.266667 5.222692 37 H 9.203198 8.505169 9.345862 5.688749 6.844130 38 H 11.099557 9.264167 10.982240 7.073662 8.968801 39 H 9.482313 7.487189 9.576229 5.039442 8.101463 40 H 7.164334 6.544702 7.650358 2.775581 5.646192 41 H 3.373454 5.329221 4.336179 3.191404 4.540329 42 H 3.394393 8.017666 4.940613 6.955407 6.083199 43 H 2.138519 8.022197 4.160933 6.578089 4.592636 44 H 2.827288 5.171603 2.681570 3.654265 2.569334 45 H 4.122822 4.618254 3.791359 2.566090 3.037008 46 H 4.264660 7.483679 6.335298 2.682057 3.066776 47 H 4.447870 8.650113 6.896282 3.908432 2.516516 48 H 3.083906 7.940409 5.817869 3.773002 2.478474 36 37 38 39 40 36 H 0.000000 37 H 2.311077 0.000000 38 H 4.717482 2.457608 0.000000 39 H 6.315023 4.963269 4.309954 0.000000 40 H 4.775829 4.305087 4.962599 2.472446 0.000000 41 H 8.262927 8.879397 10.166663 7.390393 5.486583 42 H 11.135702 12.311803 13.991240 11.630528 9.541007 43 H 9.762369 11.226428 13.197543 11.589951 9.277291 44 H 6.055173 7.154822 9.107136 8.325685 6.127695 45 H 4.870403 5.587588 7.397801 6.693734 4.615858 46 H 5.836237 6.909152 8.489021 6.415756 4.083463 47 H 5.385154 6.976369 8.878936 7.569355 5.185161 48 H 6.721873 8.138901 9.954763 8.123804 5.739803 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527805 0.000000 44 H 4.501525 6.016087 4.552073 0.000000 45 H 4.589039 7.221057 6.102809 1.771127 0.000000 46 H 3.520782 6.411484 6.072203 4.786535 4.434700 47 H 4.920851 6.893775 6.002641 4.923271 4.845970 48 H 3.580979 5.152659 4.559982 4.434716 4.760508 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712605 0.0647992 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 3103.1647487778 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000019 0.000001 -0.000005 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3297 3034. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3687 3686. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000081 0.000001547 0.000000874 2 9 0.000000483 0.000001584 0.000001017 3 9 -0.000001026 -0.000000262 -0.000000591 4 8 -0.000000378 -0.000000231 -0.000000371 5 7 0.000001257 -0.000000066 0.000000256 6 7 0.000001710 -0.000001078 -0.000000053 7 7 0.000001840 -0.000000849 -0.000000165 8 7 -0.000000504 0.000000430 -0.000000089 9 7 -0.000000474 -0.000002717 -0.000001745 10 6 0.000001495 -0.000001727 -0.000000184 11 6 0.000001584 -0.000000676 0.000000174 12 6 0.000000936 0.000000187 0.000000353 13 6 0.000000168 0.000000467 0.000000343 14 6 -0.000000393 0.000001023 0.000000585 15 6 -0.000001429 0.000001266 0.000000282 16 6 -0.000000108 0.000000821 0.000000304 17 6 -0.000000045 0.000000972 0.000000604 18 6 -0.000000070 0.000000171 0.000000090 19 6 -0.000000239 -0.000002341 -0.000001302 20 6 -0.000000233 -0.000000355 -0.000000103 21 6 0.000000228 -0.000000520 -0.000000120 22 6 0.000000121 -0.000001072 -0.000000648 23 6 -0.000000325 -0.000001606 -0.000000897 24 6 -0.000000712 -0.000001492 -0.000001130 25 6 -0.000000303 -0.000001044 -0.000000743 26 6 -0.000000174 0.000000509 0.000000164 27 6 -0.000000593 0.000000052 -0.000000152 28 6 -0.000001009 0.000000285 0.000000160 29 6 -0.000000501 0.000000844 0.000000169 30 6 -0.000000122 0.000001284 0.000000724 31 6 0.000000067 0.000001129 0.000000726 32 1 0.000001971 -0.000001975 -0.000000544 33 1 0.000001679 0.000000136 0.000000487 34 1 -0.000000450 -0.000000258 -0.000000240 35 1 -0.000000121 0.000001530 0.000000795 36 1 0.000000303 0.000001061 0.000000704 37 1 0.000000521 -0.000000058 0.000000145 38 1 0.000000383 -0.000001139 -0.000000497 39 1 -0.000000892 -0.000001987 -0.000001388 40 1 -0.000000823 -0.000000875 -0.000000711 41 1 -0.000000856 -0.000000310 -0.000000436 42 1 -0.000000681 0.000000939 0.000000323 43 1 0.000000018 0.000001796 0.000001022 44 1 0.000001171 0.000000774 0.000000777 45 1 0.000000984 0.000000196 0.000000369 46 1 -0.000001572 0.000000713 -0.000000050 47 1 -0.000001520 0.000001616 0.000000416 48 1 -0.000001446 0.000001302 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002717 RMS 0.000000918 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 0.000000249 RMS 0.000000058 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= 3.82D-11 DEPred=-2.46D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 6.83D-05 DXMaxT set to 6.34D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 ITU= 1 0 Eigenvalues --- 0.00150 0.00223 0.00231 0.00344 0.00439 Eigenvalues --- 0.00803 0.00909 0.01313 0.01424 0.01570 Eigenvalues --- 0.01739 0.01820 0.01948 0.02005 0.02021 Eigenvalues --- 0.02083 0.02090 0.02121 0.02128 0.02132 Eigenvalues --- 0.02136 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02215 0.02228 0.02240 0.02320 Eigenvalues --- 0.02419 0.02437 0.03116 0.04353 0.04572 Eigenvalues --- 0.04787 0.05044 0.05191 0.05476 0.05522 Eigenvalues --- 0.05582 0.05892 0.06553 0.06725 0.07214 Eigenvalues --- 0.07369 0.08292 0.08329 0.09729 0.12444 Eigenvalues --- 0.14664 0.15713 0.15813 0.15933 0.15973 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16014 0.16090 0.16196 0.17075 0.18170 Eigenvalues --- 0.19085 0.19447 0.20530 0.21958 0.22094 Eigenvalues --- 0.22417 0.22706 0.23018 0.23154 0.23507 Eigenvalues --- 0.23823 0.24165 0.24691 0.24838 0.24961 Eigenvalues --- 0.24996 0.25191 0.25382 0.25761 0.26733 Eigenvalues --- 0.26919 0.28099 0.28780 0.29353 0.29655 Eigenvalues --- 0.31913 0.33256 0.33947 0.34383 0.34476 Eigenvalues --- 0.34527 0.34822 0.34935 0.35318 0.35343 Eigenvalues --- 0.35386 0.35412 0.35447 0.35485 0.35520 Eigenvalues --- 0.35746 0.35868 0.36054 0.36196 0.37010 Eigenvalues --- 0.37644 0.38586 0.40510 0.41351 0.41837 Eigenvalues --- 0.42645 0.43528 0.44367 0.44841 0.45327 Eigenvalues --- 0.46110 0.46214 0.46275 0.46864 0.47318 Eigenvalues --- 0.47442 0.48684 0.48826 0.49661 0.50520 Eigenvalues --- 0.51489 0.51843 0.52623 0.54264 0.57652 Eigenvalues --- 0.63186 0.64430 1.25707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.80724706D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86841 0.13876 0.02444 -0.01283 -0.01878 Iteration 1 RMS(Cart)= 0.00001979 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00000 1.86217 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14587 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97740 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94971 0.00000 0.00000 0.00000 0.00000 1.94970 A28 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A34 1.92427 0.00000 0.00000 0.00000 0.00000 1.92427 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A36 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 A41 2.16332 0.00000 0.00000 0.00000 0.00000 2.16332 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A44 2.24759 0.00000 0.00000 0.00000 0.00000 2.24759 A45 1.98888 0.00000 0.00000 0.00000 0.00000 1.98888 A46 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A47 2.20634 0.00000 0.00000 0.00000 0.00000 2.20634 A48 2.11548 0.00000 0.00000 0.00000 0.00000 2.11549 A49 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A50 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 A51 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07467 0.00000 0.00000 0.00000 0.00000 2.07466 A54 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A55 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A58 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09234 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.845401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978032 7.976404 6.704887 2 9 0 -1.998127 10.821436 2.785462 3 9 0 2.381741 9.348641 -0.089177 4 8 0 1.104266 8.428614 4.462838 5 7 0 1.121931 11.240804 5.080627 6 7 0 2.155385 10.965579 5.923620 7 7 0 2.676546 12.712259 4.569647 8 7 0 -0.489607 7.369603 6.503790 9 7 0 3.757923 4.170103 12.011509 10 6 0 3.055915 11.872889 5.575233 11 6 0 1.455811 12.281270 4.285904 12 6 0 -0.097138 10.448867 5.107187 13 6 0 -0.043298 9.199628 4.169404 14 6 0 -1.346419 8.336972 4.377355 15 6 0 -1.368977 7.104270 3.449546 16 6 0 -1.470295 7.887772 5.814577 17 6 0 -2.190705 7.267740 8.068793 18 6 0 -0.869724 7.017353 7.789613 19 6 0 2.975552 4.654555 11.298444 20 6 0 0.119048 6.417405 8.703083 21 6 0 -0.124824 6.330161 10.085739 22 6 0 0.804527 5.751609 10.938698 23 6 0 2.012197 5.249856 10.421808 24 6 0 2.270999 5.338279 9.043598 25 6 0 1.332038 5.916220 8.198852 26 6 0 0.076116 9.648585 2.709577 27 6 0 1.189978 9.288134 1.942725 28 6 0 1.292514 9.713878 0.624387 29 6 0 0.322125 10.497452 0.013480 30 6 0 -0.793647 10.864813 0.764926 31 6 0 -0.893426 10.438826 2.082188 32 1 0 4.016582 11.935443 6.068111 33 1 0 0.789577 12.687252 3.538338 34 1 0 0.936870 7.991214 5.321477 35 1 0 -2.205932 8.969094 4.142131 36 1 0 -2.741370 7.061547 8.974426 37 1 0 -1.041043 6.731798 10.504507 38 1 0 0.606423 5.692624 12.003107 39 1 0 3.201739 4.952259 8.642766 40 1 0 1.530541 5.976185 7.135563 41 1 0 1.968658 8.678261 2.380654 42 1 0 0.438491 10.809248 -1.017923 43 1 0 -1.584657 11.474664 0.343654 44 1 0 -0.933955 11.091982 4.832697 45 1 0 -0.231256 10.124616 6.139338 46 1 0 -0.487759 6.482625 3.622066 47 1 0 -2.262388 6.503892 3.639682 48 1 0 -1.380277 7.410331 2.401043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679362 4.261928 4.816558 0.000000 5 N 5.486732 3.895949 5.647501 2.879303 0.000000 6 N 5.991453 5.207732 6.230526 3.110454 1.361768 7 N 7.678661 5.348934 5.753736 4.564328 2.200707 8 N 2.569224 5.293085 7.458447 2.797752 4.428164 9 N 9.381964 12.747246 13.233961 9.064173 10.245993 10 C 7.270986 5.867855 6.237938 4.112102 2.093910 11 C 6.636438 4.038828 5.347802 3.872705 1.351159 12 C 4.118892 3.023735 5.861530 2.437207 1.453960 13 C 4.066647 2.892562 4.902910 1.413318 2.520810 14 C 2.865236 3.021822 5.905299 2.453887 3.875511 15 C 3.734558 3.828075 5.623846 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301295 17 C 1.726942 6.370198 9.580703 5.020694 5.973937 18 C 2.557610 6.386381 8.836416 4.117732 5.398410 19 C 8.220743 11.629220 12.331462 8.029367 9.245314 20 C 4.001896 7.674383 9.540217 4.795340 6.114992 21 C 4.720283 8.773532 10.905182 6.126269 7.121794 22 C 6.097756 10.001664 11.706420 7.013769 8.034239 23 C 6.793523 10.268349 11.287932 6.814555 8.075410 24 C 6.323101 9.351723 9.975111 5.647548 7.201756 25 C 5.005297 8.028445 9.031877 4.507970 6.174031 26 C 5.299671 2.384077 3.638529 2.370516 3.041507 27 C 6.463059 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183459 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637238 1.364312 4.077995 3.701245 3.700739 32 H 8.062512 6.942155 6.875786 4.832839 3.136343 33 H 6.812782 3.437934 5.180750 4.369179 2.140404 34 H 4.152168 4.801639 5.762416 0.978060 3.263754 35 H 2.854696 2.305407 6.252581 3.369330 4.137163 36 H 2.458410 7.279592 10.659548 6.083766 6.895865 37 H 4.442756 8.787765 11.436322 6.631990 7.377538 38 H 6.792283 10.865237 12.757019 8.036737 8.886438 39 H 7.147755 9.787433 9.810575 5.827198 7.520653 40 H 4.951120 7.406169 8.018408 3.652339 5.666210 41 H 6.607673 4.526859 2.592317 2.268258 3.817516 42 H 8.907269 4.516967 2.602338 6.012439 6.151882 43 H 7.392199 2.561267 4.521021 5.785879 5.460698 44 H 4.170153 2.323108 6.185299 3.374117 2.076122 45 H 3.532626 3.854333 6.798844 2.733257 2.048867 46 H 4.235165 4.669732 5.497399 2.651097 5.230561 47 H 3.475042 4.409162 6.600372 3.964404 5.997355 48 H 4.625617 3.487858 4.910297 3.385388 5.302239 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501513 6.504568 0.000000 9 N 9.263315 11.380647 7.655931 0.000000 10 C 1.324968 1.363696 5.806249 10.062374 0.000000 11 C 2.214172 1.325314 5.729584 11.435721 2.095108 12 C 2.451002 3.620113 3.403880 10.097229 3.491224 13 C 3.321153 4.460530 2.999590 10.062008 4.327563 14 C 4.643613 5.946795 2.488304 10.084514 5.772189 15 C 5.783760 7.005029 3.189373 10.402002 6.843825 16 C 4.757135 6.482424 1.305858 8.919490 6.035314 17 C 6.096250 8.097959 2.313730 7.779881 7.412979 18 C 5.312410 7.441516 1.386330 6.880869 6.624979 19 C 8.330091 10.502033 6.509034 1.164156 9.212271 20 C 5.705958 7.953067 2.472657 5.407167 6.940528 21 C 6.633980 8.888539 3.747515 4.842537 7.821995 22 C 7.359437 9.618728 4.895008 3.517759 8.444263 23 C 7.274867 9.506661 5.109131 2.596261 8.273041 24 C 6.435381 8.634598 4.265894 3.519101 7.439541 25 C 5.599160 7.820804 2.881657 4.844605 6.733277 26 C 4.048197 4.428114 4.462046 11.405937 4.694541 27 C 4.426439 4.564564 5.225426 11.583134 4.832990 28 C 5.513000 5.144989 6.575634 12.902645 5.681706 29 C 6.205622 5.586352 7.250274 13.992596 6.348112 30 C 5.942984 5.470941 6.726328 13.857184 6.242947 31 C 4.932475 4.909241 5.397569 12.630255 5.463990 32 H 2.103703 2.155118 6.429809 9.782197 1.081537 33 H 3.243325 2.150552 6.221544 12.375279 3.154111 34 H 3.270199 5.087239 1.954251 8.204618 4.429689 35 H 5.116712 6.167062 3.328900 10.978388 6.178418 36 H 6.966138 8.982563 3.356990 7.734670 8.265110 37 H 7.009035 9.209178 4.088596 5.644768 8.216668 38 H 8.195334 10.431539 5.852865 3.500014 9.247338 39 H 6.681962 8.779734 4.903550 3.502790 7.571403 40 H 5.172358 7.298764 2.534117 5.656678 6.287489 41 H 4.221291 4.643914 4.975531 10.783243 4.646839 42 H 7.152425 6.312788 8.322781 14.995432 7.173001 43 H 6.736698 6.127684 7.483176 14.766130 7.004492 44 H 3.278736 3.966133 4.104400 11.020956 4.132824 45 H 2.539646 4.197039 2.790998 9.265644 3.765656 46 H 5.690363 7.051176 3.015139 9.682785 6.739987 47 H 6.681297 7.987599 3.477833 10.572521 7.801079 48 H 6.127743 7.019338 4.198509 11.369310 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538475 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839250 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495612 2.990847 2.542416 1.510872 2.493494 17 C 7.262424 4.824282 4.852709 3.934818 4.694614 18 C 6.737425 4.423526 4.307112 3.689463 4.369552 19 C 10.471490 9.019265 8.977436 8.952157 9.299529 20 C 7.462125 5.406467 5.321782 4.954216 5.503240 21 C 8.458853 6.461462 6.575979 6.172944 6.796044 22 C 9.344534 7.542132 7.644016 7.373052 7.914620 23 C 9.348779 7.728144 7.675827 7.572715 7.967662 24 C 8.456081 6.871791 6.635040 6.622062 6.903736 25 C 7.472639 5.669728 5.376687 5.257187 5.591319 26 C 3.364430 2.533575 1.531965 2.554490 3.018177 27 C 3.810514 3.608018 2.546940 3.642176 3.686194 28 C 4.474916 4.750457 3.823087 4.790053 4.677084 29 C 4.766640 5.111164 4.369163 5.147341 5.116646 30 C 4.411768 4.417393 3.863461 4.443554 4.656165 31 C 3.710778 3.128065 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676034 7.694242 33 H 1.080530 2.873659 3.640803 4.918472 5.986396 34 H 4.443680 2.674912 1.936044 2.494860 3.099633 35 H 4.939589 2.751013 2.175058 1.092553 2.158180 36 H 8.175822 5.781128 5.910941 4.970479 5.692942 37 H 8.700686 6.621074 6.871624 6.341280 7.072394 38 H 10.182678 8.406578 8.607445 8.304112 8.891477 39 H 8.703155 7.320902 6.970034 7.094770 7.245145 40 H 6.919555 5.173832 4.654638 4.632271 4.823536 41 H 4.107878 3.851824 2.742156 3.884975 3.841847 42 H 5.597533 6.159038 5.452647 6.197344 6.078822 43 H 5.043450 5.094724 4.710407 5.115917 5.365951 44 H 2.724769 1.090506 2.194136 2.822685 4.243136 45 H 3.306443 1.090166 2.184393 2.746607 4.201415 46 H 6.151619 4.253145 2.806997 2.178614 1.092131 47 H 6.900775 4.733361 3.531566 2.177921 1.093064 48 H 5.943243 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609911 2.541723 1.473783 4.243012 0.000000 21 C 4.741231 3.035620 2.509842 3.727015 1.406707 22 C 5.999553 4.416608 3.784437 2.458921 2.431284 23 C 6.349247 5.222349 4.284621 1.432105 2.810908 24 C 5.560916 4.957809 3.775700 2.459309 2.431328 25 C 4.174309 3.775346 2.495542 3.728325 1.405980 26 C 3.890099 6.287137 5.798686 10.349671 6.809147 27 C 4.901969 7.282837 6.601887 10.591875 7.422292 28 C 6.156772 8.575289 7.955311 11.931675 8.803924 29 C 6.608776 9.035122 8.602316 12.981931 9.601938 30 C 5.900813 8.260579 8.009678 12.795669 9.144767 31 C 4.557562 6.897692 6.654452 11.548426 7.812373 32 H 6.823030 8.020011 7.143329 9.025045 7.251385 33 H 5.772633 7.666695 7.278349 11.380771 8.150778 34 H 2.459327 4.225267 3.209966 7.142384 3.818503 35 H 2.123086 4.279429 4.347283 9.832388 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849328 2.746208 2.735241 4.591112 2.165591 38 H 6.886896 5.077769 4.656979 2.680842 3.413649 39 H 6.200306 5.896554 4.644276 2.681867 3.413689 40 H 3.795285 4.048050 2.696866 4.600471 2.155018 41 H 4.923729 7.186432 6.330234 9.835193 6.964599 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542925 8.817214 8.707528 13.686373 9.917586 44 H 3.393922 5.164936 5.034886 9.926258 6.159575 45 H 2.577627 3.965347 3.575770 8.174445 4.520942 46 H 2.783329 4.825952 4.219038 8.617606 5.117539 47 H 2.696795 4.495067 4.407389 9.461115 5.596137 48 H 3.447936 5.727173 5.426949 10.282572 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795017 2.418304 1.388978 0.000000 26 C 8.090740 9.134300 9.087119 7.969697 6.755740 27 C 8.762819 9.673837 9.427545 8.197095 7.108383 28 C 10.147688 11.059961 10.790501 9.538681 8.473269 29 C 10.909468 11.921247 11.778239 10.581031 9.434401 30 C 10.386912 11.498028 11.517633 10.414943 9.179888 31 C 9.029324 10.163209 10.242915 9.191865 7.925921 32 H 8.044362 8.501748 8.226135 7.444673 6.926605 33 H 9.171543 10.142421 10.207440 9.301070 8.237810 34 H 5.156014 6.048679 5.889376 4.761528 3.569459 35 H 6.827991 8.099902 8.429692 7.566381 6.188236 36 H 2.935345 4.260010 5.289002 5.300781 4.301853 37 H 1.084498 2.134343 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401333 3.878320 3.399846 2.143782 1.083320 41 H 8.322535 9.119245 8.741626 7.459338 6.471907 42 H 11.986278 12.987474 12.816039 11.598439 10.473255 43 H 11.113291 12.276665 12.379612 11.323000 10.055224 44 H 7.136111 8.296093 8.605139 7.817194 6.576795 45 H 5.475701 6.574945 6.865561 6.132294 4.939239 46 H 6.475650 7.465755 7.348878 6.189773 4.957766 47 H 6.793453 7.952832 8.114304 7.149305 5.835348 48 H 7.861137 8.967512 8.972692 7.858037 6.572945 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660100 5.658334 6.479971 7.237084 7.239358 33 H 3.229453 3.776282 4.193448 4.175927 3.676914 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058495 5.016807 5.076683 4.122355 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397418 9.209583 10.580882 11.229427 10.583121 38 H 10.114374 10.699510 12.087865 12.919689 12.450238 39 H 8.187046 8.230282 9.519063 10.653915 10.629287 40 H 5.932220 6.168514 7.511486 8.522101 8.359757 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758855 4.014586 4.956431 5.015582 4.076525 45 H 3.476254 4.509010 5.736311 6.162092 5.454216 46 H 3.342737 3.675033 4.753572 5.458630 5.240265 47 H 4.027753 4.748737 5.659801 5.981436 5.425777 48 H 2.688132 3.215962 3.950525 4.257810 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498893 0.000000 33 H 3.163589 4.168756 0.000000 34 H 4.453513 5.059548 5.025342 0.000000 35 H 2.850640 7.157395 4.812727 3.496328 0.000000 36 H 7.894546 8.824479 8.582960 5.266665 5.222692 37 H 9.203222 8.505239 9.345914 5.688767 6.844143 38 H 11.099577 9.264240 10.982289 7.073676 8.968810 39 H 9.482297 7.487167 9.576211 5.039428 8.101456 40 H 7.164313 6.544663 7.650326 2.775553 5.646183 41 H 3.373454 5.329218 4.336182 3.191405 4.540330 42 H 3.394393 8.017663 4.940615 6.955407 6.083198 43 H 2.138519 8.022194 4.160933 6.578088 4.592634 44 H 2.827288 5.171603 2.681569 3.654265 2.569331 45 H 4.122822 4.618256 3.791359 2.566091 3.037008 46 H 4.264658 7.483678 6.335298 2.682052 3.066776 47 H 4.447870 8.650114 6.896282 3.908428 2.516518 48 H 3.083906 7.940409 5.817869 3.772999 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311059 0.000000 38 H 4.717475 2.457606 0.000000 39 H 6.315033 4.963269 4.309954 0.000000 40 H 4.775840 4.305087 4.962599 2.472445 0.000000 41 H 8.262927 8.879415 10.166677 7.390374 5.486559 42 H 11.135700 12.311824 13.991257 11.630510 9.540986 43 H 9.762367 11.226452 13.197562 11.589935 9.277271 44 H 6.055169 7.154866 9.107173 8.325670 6.127668 45 H 4.870399 5.587636 7.397841 6.693720 4.615829 46 H 5.836238 6.909139 8.489004 6.415750 4.083464 47 H 5.385155 6.976349 8.878914 7.569353 5.185168 48 H 6.721874 8.138895 9.954754 8.123797 5.739801 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527805 0.000000 44 H 4.501525 6.016087 4.552073 0.000000 45 H 4.589039 7.221057 6.102809 1.771128 0.000000 46 H 3.520782 6.411482 6.072200 4.786533 4.434699 47 H 4.920852 6.893774 6.002640 4.923270 4.845970 48 H 3.580981 5.152658 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645492174 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000036 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3471 1085. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3044 3017. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 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 0.000000031 0.000001559 0.000000886 2 9 0.000000374 0.000001636 0.000001064 3 9 -0.000001166 -0.000000218 -0.000000457 4 8 -0.000000298 -0.000000220 -0.000000256 5 7 0.000001262 -0.000000335 0.000000460 6 7 0.000001391 -0.000001257 -0.000000204 7 7 0.000001940 -0.000000944 0.000000088 8 7 -0.000000221 0.000000236 0.000000102 9 7 -0.000000285 -0.000002833 -0.000001581 10 6 0.000001673 -0.000001257 -0.000000454 11 6 0.000001675 -0.000000634 0.000000032 12 6 0.000001011 0.000000507 0.000000408 13 6 0.000000016 0.000000307 0.000000355 14 6 -0.000000339 0.000001212 0.000000388 15 6 -0.000001383 0.000001079 0.000000217 16 6 -0.000000453 0.000000836 0.000000387 17 6 0.000000197 0.000000868 0.000000519 18 6 -0.000000186 0.000000268 0.000000223 19 6 -0.000000491 -0.000002179 -0.000001486 20 6 -0.000000204 -0.000000340 -0.000000289 21 6 0.000000169 -0.000000481 -0.000000148 22 6 0.000000097 -0.000001063 -0.000000496 23 6 -0.000000195 -0.000001670 -0.000000948 24 6 -0.000000630 -0.000001576 -0.000001100 25 6 -0.000000475 -0.000000958 -0.000000714 26 6 -0.000000185 0.000000524 0.000000202 27 6 -0.000000602 0.000000058 -0.000000129 28 6 -0.000000789 0.000000291 -0.000000184 29 6 -0.000000550 0.000000818 0.000000330 30 6 -0.000000166 0.000001322 0.000000673 31 6 0.000000027 0.000001206 0.000000509 32 1 0.000001893 -0.000002049 -0.000000531 33 1 0.000001658 0.000000089 0.000000521 34 1 -0.000000352 -0.000000299 -0.000000275 35 1 -0.000000112 0.000001496 0.000000819 36 1 0.000000292 0.000001077 0.000000630 37 1 0.000000571 -0.000000056 0.000000109 38 1 0.000000418 -0.000001125 -0.000000535 39 1 -0.000000965 -0.000001968 -0.000001364 40 1 -0.000000845 -0.000000901 -0.000000686 41 1 -0.000000812 -0.000000379 -0.000000424 42 1 -0.000000664 0.000000918 0.000000352 43 1 0.000000084 0.000001760 0.000001043 44 1 0.000001180 0.000000722 0.000000835 45 1 0.000000969 0.000000172 0.000000381 46 1 -0.000001590 0.000000723 -0.000000073 47 1 -0.000001516 0.000001706 0.000000441 48 1 -0.000001454 0.000001351 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 RMS 0.000000917 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 0.000000164 RMS 0.000000040 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= -5.73D-11 DEPred=-5.85D-12 R= 9.80D+00 Trust test= 9.80D+00 RLast= 7.21D-05 DXMaxT set to 6.34D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 ITU= -1 1 0 Eigenvalues --- 0.00192 0.00230 0.00240 0.00396 0.00448 Eigenvalues --- 0.00803 0.00908 0.01316 0.01433 0.01574 Eigenvalues --- 0.01737 0.01828 0.01940 0.02000 0.02020 Eigenvalues --- 0.02083 0.02093 0.02119 0.02131 0.02132 Eigenvalues --- 0.02145 0.02161 0.02165 0.02173 0.02188 Eigenvalues --- 0.02195 0.02216 0.02228 0.02244 0.02393 Eigenvalues --- 0.02416 0.02438 0.03121 0.04349 0.04560 Eigenvalues --- 0.04804 0.05095 0.05386 0.05499 0.05555 Eigenvalues --- 0.05849 0.05892 0.06551 0.06732 0.07274 Eigenvalues --- 0.07359 0.08263 0.08299 0.09768 0.12531 Eigenvalues --- 0.14843 0.15296 0.15802 0.15926 0.15973 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16021 0.16065 0.16188 0.17094 0.18042 Eigenvalues --- 0.19091 0.19460 0.20363 0.22014 0.22067 Eigenvalues --- 0.22307 0.22615 0.23011 0.23209 0.23586 Eigenvalues --- 0.23818 0.24174 0.24659 0.24797 0.24955 Eigenvalues --- 0.24994 0.25087 0.25382 0.25749 0.26713 Eigenvalues --- 0.26900 0.28120 0.28666 0.29403 0.29892 Eigenvalues --- 0.31911 0.33288 0.33936 0.34395 0.34508 Eigenvalues --- 0.34543 0.34824 0.34928 0.35323 0.35346 Eigenvalues --- 0.35385 0.35418 0.35448 0.35484 0.35607 Eigenvalues --- 0.35754 0.35864 0.36065 0.36243 0.37089 Eigenvalues --- 0.37627 0.39156 0.40593 0.41388 0.41798 Eigenvalues --- 0.42622 0.43438 0.44214 0.44848 0.45266 Eigenvalues --- 0.46163 0.46167 0.46299 0.46961 0.47323 Eigenvalues --- 0.47453 0.48521 0.48823 0.49680 0.50150 Eigenvalues --- 0.51316 0.51949 0.52535 0.54216 0.57756 Eigenvalues --- 0.63530 0.64616 1.25872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.98092329D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.58322 0.33493 0.08822 -0.02401 0.01765 Iteration 1 RMS(Cart)= 0.00000884 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.325716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976400 6.704885 2 9 0 -1.998127 10.821435 2.785463 3 9 0 2.381743 9.348646 -0.089176 4 8 0 1.104266 8.428613 4.462838 5 7 0 1.121930 11.240802 5.080630 6 7 0 2.155383 10.965578 5.923623 7 7 0 2.676542 12.712261 4.569652 8 7 0 -0.489607 7.369600 6.503787 9 7 0 3.757924 4.170107 12.011510 10 6 0 3.055912 11.872890 5.575237 11 6 0 1.455808 12.281268 4.285907 12 6 0 -0.097139 10.448865 5.107189 13 6 0 -0.043298 9.199627 4.169404 14 6 0 -1.346419 8.336970 4.377352 15 6 0 -1.368976 7.104268 3.449543 16 6 0 -1.470296 7.887769 5.814574 17 6 0 -2.190705 7.267737 8.068791 18 6 0 -0.869724 7.017351 7.789610 19 6 0 2.975553 4.654558 11.298444 20 6 0 0.119049 6.417404 8.703081 21 6 0 -0.124817 6.330177 10.085740 22 6 0 0.804535 5.751626 10.938700 23 6 0 2.012198 5.249858 10.421808 24 6 0 2.270993 5.338265 9.043596 25 6 0 1.332032 5.916205 8.198849 26 6 0 0.076117 9.648586 2.709577 27 6 0 1.189979 9.288136 1.942725 28 6 0 1.292515 9.713882 0.624388 29 6 0 0.322127 10.497456 0.013481 30 6 0 -0.793646 10.864815 0.764928 31 6 0 -0.893425 10.438827 2.082189 32 1 0 4.016577 11.935445 6.068116 33 1 0 0.789575 12.687251 3.538340 34 1 0 0.936869 7.991211 5.321476 35 1 0 -2.205932 8.969092 4.142129 36 1 0 -2.741369 7.061543 8.974424 37 1 0 -1.041030 6.731827 10.504508 38 1 0 0.606436 5.692654 12.003110 39 1 0 3.201727 4.952233 8.642762 40 1 0 1.530529 5.976157 7.135558 41 1 0 1.968659 8.678263 2.380654 42 1 0 0.438493 10.809253 -1.017921 43 1 0 -1.584656 11.474667 0.343656 44 1 0 -0.933956 11.091980 4.832700 45 1 0 -0.231257 10.124613 6.139339 46 1 0 -0.487758 6.482624 3.622063 47 1 0 -2.262387 6.503891 3.639677 48 1 0 -1.380273 7.410330 2.401040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261928 4.816559 0.000000 5 N 5.486731 3.895948 5.647501 2.879303 0.000000 6 N 5.991453 5.207732 6.230526 3.110454 1.361768 7 N 7.678660 5.348933 5.753736 4.564329 2.200707 8 N 2.569224 5.293084 7.458447 2.797751 4.428164 9 N 9.381964 12.747244 13.233961 9.064172 10.245989 10 C 7.270986 5.867854 6.237939 4.112103 2.093910 11 C 6.636437 4.038826 5.347801 3.872704 1.351159 12 C 4.118892 3.023735 5.861530 2.437207 1.453959 13 C 4.066647 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905299 2.453887 3.875511 15 C 3.734559 3.828076 5.623846 2.982881 5.096662 16 C 1.753220 4.249767 7.199071 2.957714 4.301295 17 C 1.726942 6.370197 9.580703 5.020693 5.973935 18 C 2.557611 6.386380 8.836416 4.117731 5.398407 19 C 8.220742 11.629218 12.331462 8.029366 9.245310 20 C 4.001896 7.674381 9.540217 4.795339 6.114989 21 C 4.720283 8.773525 10.905177 6.126263 7.121780 22 C 6.097756 10.001658 11.706416 7.013764 8.034225 23 C 6.793523 10.268347 11.287932 6.814554 8.075406 24 C 6.323100 9.351726 9.975116 5.647552 7.201763 25 C 5.005296 8.028449 9.031882 4.507976 6.174039 26 C 5.299672 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183458 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637238 1.364312 4.077995 3.701245 3.700738 32 H 8.062511 6.942154 6.875788 4.832840 3.136343 33 H 6.812782 3.437932 5.180748 4.369178 2.140404 34 H 4.152168 4.801638 5.762416 0.978060 3.263755 35 H 2.854697 2.305407 6.252580 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083765 6.895863 37 H 4.442756 8.787753 11.436313 6.631980 7.377514 38 H 6.792283 10.865228 12.757012 8.036729 8.886418 39 H 7.147754 9.787440 9.810584 5.827206 7.520668 40 H 4.951120 7.406178 8.018418 3.652352 5.666231 41 H 6.607674 4.526859 2.592317 2.268258 3.817516 42 H 8.907269 4.516967 2.602337 6.012439 6.151881 43 H 7.392199 2.561267 4.521021 5.785880 5.460697 44 H 4.170152 2.323109 6.185299 3.374117 2.076122 45 H 3.532625 3.854333 6.798844 2.733256 2.048867 46 H 4.235166 4.669733 5.497400 2.651097 5.230561 47 H 3.475044 4.409161 6.600372 3.964404 5.997355 48 H 4.625619 3.487859 4.910296 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501513 6.504568 0.000000 9 N 9.263311 11.380643 7.655931 0.000000 10 C 1.324968 1.363696 5.806249 10.062370 0.000000 11 C 2.214172 1.325314 5.729583 11.435717 2.095108 12 C 2.451002 3.620113 3.403879 10.097226 3.491224 13 C 3.321154 4.460530 2.999589 10.062007 4.327563 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783760 7.005029 3.189373 10.402004 6.843826 16 C 4.757137 6.482424 1.305858 8.919490 6.035316 17 C 6.096249 8.097957 2.313730 7.779880 7.412977 18 C 5.312408 7.441514 1.386330 6.880869 6.624978 19 C 8.330087 10.502030 6.509034 1.164156 9.212268 20 C 5.705955 7.953064 2.472657 5.407167 6.940525 21 C 6.633963 8.888522 3.747513 4.842537 7.821978 22 C 7.359421 9.618712 4.895007 3.517759 8.444247 23 C 7.274863 9.506658 5.109132 2.596261 8.273037 24 C 6.435390 8.634608 4.265895 3.519101 7.439552 25 C 5.599171 7.820815 2.881659 4.844605 6.733290 26 C 4.048197 4.428114 4.462045 11.405936 4.694541 27 C 4.426439 4.564564 5.225426 11.583134 4.832991 28 C 5.513000 5.144989 6.575633 12.902644 5.681707 29 C 6.205621 5.586352 7.250273 13.992596 6.348112 30 C 5.942984 5.470940 6.726327 13.857183 6.242947 31 C 4.932475 4.909241 5.397569 12.630254 5.463990 32 H 2.103703 2.155118 6.429809 9.782193 1.081537 33 H 3.243325 2.150552 6.221542 12.375275 3.154110 34 H 3.270201 5.087240 1.954250 8.204617 4.429692 35 H 5.116712 6.167061 3.328900 10.978388 6.178417 36 H 6.966136 8.982561 3.356990 7.734669 8.265107 37 H 7.009009 9.209150 4.088593 5.644769 8.216640 38 H 8.195311 10.431516 5.852864 3.500014 9.247313 39 H 6.681981 8.779754 4.903553 3.502790 7.571424 40 H 5.172383 7.298789 2.534121 5.656678 6.287516 41 H 4.221292 4.643915 4.975530 10.783243 4.646840 42 H 7.152425 6.312787 8.322781 14.995431 7.173001 43 H 6.736697 6.127682 7.483176 14.766129 7.004491 44 H 3.278735 3.966132 4.104399 11.020952 4.132823 45 H 2.539646 4.197039 2.790996 9.265640 3.765656 46 H 5.690364 7.051177 3.015139 9.682787 6.739989 47 H 6.681298 7.987599 3.477834 10.572524 7.801080 48 H 6.127743 7.019337 4.198509 11.369311 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581889 1.543014 0.000000 16 C 5.495612 2.990848 2.542416 1.510872 2.493494 17 C 7.262422 4.824280 4.852708 3.934818 4.694616 18 C 6.737423 4.423524 4.307111 3.689463 4.369553 19 C 10.471486 9.019261 8.977434 8.952157 9.299530 20 C 7.462121 5.406464 5.321780 4.954216 5.503241 21 C 8.458837 6.461449 6.575972 6.172942 6.796047 22 C 9.344519 7.542121 7.644010 7.373051 7.914623 23 C 9.348775 7.728141 7.675825 7.572715 7.967663 24 C 8.456088 6.871796 6.635044 6.622064 6.903736 25 C 7.472648 5.669735 5.376692 5.257189 5.591319 26 C 3.364429 2.533575 1.531965 2.554490 3.018177 27 C 3.810513 3.608018 2.546940 3.642175 3.686194 28 C 4.474914 4.750457 3.823087 4.790053 4.677084 29 C 4.766638 5.111164 4.369163 5.147341 5.116646 30 C 4.411766 4.417393 3.863461 4.443554 4.656165 31 C 3.710777 3.128065 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676035 7.694243 33 H 1.080530 2.873659 3.640802 4.918471 5.986394 34 H 4.443680 2.674912 1.936043 2.494859 3.099632 35 H 4.939588 2.751014 2.175058 1.092553 2.158180 36 H 8.175820 5.781126 5.910940 4.970480 5.692944 37 H 8.700661 6.621055 6.871612 6.341276 7.072397 38 H 10.182657 8.406563 8.607437 8.304109 8.891481 39 H 8.703171 7.320913 6.970041 7.094773 7.245144 40 H 6.919576 5.173848 4.654649 4.632275 4.823534 41 H 4.107877 3.851824 2.742156 3.884975 3.841847 42 H 5.597531 6.159038 5.452647 6.197344 6.078823 43 H 5.043448 5.094724 4.710407 5.115917 5.365951 44 H 2.724769 1.090506 2.194136 2.822684 4.243137 45 H 3.306443 1.090166 2.184393 2.746607 4.201415 46 H 6.151619 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629448 5.716717 0.000000 20 C 3.609912 2.541722 1.473783 4.243012 0.000000 21 C 4.741230 3.035621 2.509841 3.727015 1.406707 22 C 5.999552 4.416609 3.784437 2.458921 2.431284 23 C 6.349248 5.222348 4.284620 1.432105 2.810908 24 C 5.560917 4.957807 3.775700 2.459309 2.431328 25 C 4.174311 3.775345 2.495542 3.728325 1.405980 26 C 3.890100 6.287137 5.798685 10.349670 6.809145 27 C 4.901970 7.282837 6.601887 10.591874 7.422291 28 C 6.156773 8.575289 7.955311 11.931674 8.803924 29 C 6.608776 9.035121 8.602315 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144766 31 C 4.557562 6.897691 6.654451 11.548425 7.812372 32 H 6.823031 8.020009 7.143328 9.025042 7.251382 33 H 5.772632 7.666693 7.278347 11.380767 8.150774 34 H 2.459327 4.225266 3.209964 7.142383 3.818501 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215579 6.624035 2.944577 37 H 4.849325 2.746211 2.735240 4.591112 2.165591 38 H 6.886895 5.077770 4.656979 2.680842 3.413649 39 H 6.200308 5.896552 4.644276 2.681867 3.413689 40 H 3.795288 4.048047 2.696866 4.600471 2.155019 41 H 4.923729 7.186431 6.330234 9.835193 6.964598 42 H 7.672127 10.100661 9.677942 14.000350 10.671844 43 H 6.542924 8.817214 8.707527 13.686371 9.917585 44 H 3.393922 5.164933 5.034883 9.926253 6.159572 45 H 2.577627 3.965345 3.575767 8.174441 4.520938 46 H 2.783329 4.825953 4.219038 8.617608 5.117540 47 H 2.696795 4.495069 4.407391 9.461118 5.596139 48 H 3.447936 5.727175 5.426950 10.282573 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090734 9.134295 9.087118 7.969701 6.755744 27 C 8.762813 9.673832 9.427544 8.197100 7.108388 28 C 10.147683 11.059956 10.790501 9.538685 8.473274 29 C 10.909462 11.921242 11.778238 10.581035 9.434405 30 C 10.386906 11.498022 11.517632 10.414947 9.179892 31 C 9.029318 10.163203 10.242914 9.191869 7.925925 32 H 8.044344 8.501730 8.226132 7.444685 6.926619 33 H 9.171529 10.142408 10.207436 9.301077 8.237818 34 H 5.156008 6.048674 5.889375 4.761532 3.569465 35 H 6.827988 8.099900 8.429692 7.566383 6.188238 36 H 2.935348 4.260011 5.289000 5.300778 4.301850 37 H 1.084498 2.134344 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879022 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322529 9.119240 8.741626 7.459343 6.471912 42 H 11.986272 12.987469 12.816038 11.598443 10.473260 43 H 11.113285 12.276660 12.379610 11.323003 10.055228 44 H 7.136098 8.296081 8.605135 7.817198 6.576800 45 H 5.475687 6.574933 6.865556 6.132299 4.939245 46 H 6.475653 7.465758 7.348879 6.189772 4.957764 47 H 6.793460 7.952838 8.114307 7.149305 5.835346 48 H 7.861139 8.967514 8.972693 7.858037 6.572944 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660101 5.658335 6.479972 7.237084 7.239358 33 H 3.229451 3.776280 4.193446 4.175924 3.676911 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076683 4.122354 36 H 7.340254 8.358110 9.645218 10.074175 9.254963 37 H 8.397407 9.209574 10.580873 11.229417 10.583110 38 H 10.114365 10.699503 12.087858 12.919681 12.450230 39 H 8.187054 8.230291 9.519071 10.653923 10.629295 40 H 5.932230 6.168525 7.511497 8.522110 8.359767 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758855 4.014587 4.956432 5.015583 4.076525 45 H 3.476254 4.509010 5.736311 6.162092 5.454216 46 H 3.342738 3.675034 4.753573 5.458631 5.240267 47 H 4.027752 4.748736 5.659800 5.981435 5.425776 48 H 2.688132 3.215961 3.950524 4.257810 3.867100 31 32 33 34 35 31 C 0.000000 32 H 6.498893 0.000000 33 H 3.163586 4.168756 0.000000 34 H 4.453513 5.059551 5.025341 0.000000 35 H 2.850639 7.157395 4.812725 3.496328 0.000000 36 H 7.894545 8.824477 8.582958 5.266664 5.222692 37 H 9.203211 8.505210 9.345891 5.688757 6.844138 38 H 11.099568 9.264214 10.982270 7.073669 8.968807 39 H 9.482305 7.487191 9.576226 5.039436 8.101459 40 H 7.164323 6.544691 7.650344 2.775567 5.646187 41 H 3.373454 5.329220 4.336180 3.191405 4.540329 42 H 3.394393 8.017663 4.940613 6.955407 6.083197 43 H 2.138518 8.022193 4.160930 6.578088 4.592633 44 H 2.827289 5.171602 2.681570 3.654265 2.569331 45 H 4.122822 4.618255 3.791359 2.566091 3.037008 46 H 4.264659 7.483680 6.335297 2.682051 3.066776 47 H 4.447869 8.650115 6.896280 3.908427 2.516518 48 H 3.083906 7.940410 5.817867 3.772998 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311066 0.000000 38 H 4.717478 2.457606 0.000000 39 H 6.315029 4.963269 4.309954 0.000000 40 H 4.775836 4.305087 4.962599 2.472446 0.000000 41 H 8.262927 8.879406 10.166670 7.390383 5.486570 42 H 11.135700 12.311814 13.991249 11.630518 9.540995 43 H 9.762367 11.226441 13.197554 11.589943 9.277280 44 H 6.055167 7.154845 9.107157 8.325680 6.127682 45 H 4.870397 5.587614 7.397824 6.693730 4.615845 46 H 5.836239 6.909143 8.489008 6.415747 4.083459 47 H 5.385158 6.976358 8.878922 7.569349 5.185162 48 H 6.721876 8.138897 9.954756 8.123796 5.739799 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016088 4.552073 0.000000 45 H 4.589038 7.221057 6.102809 1.771127 0.000000 46 H 3.520783 6.411483 6.072202 4.786533 4.434699 47 H 4.920852 6.893774 6.002640 4.923270 4.845970 48 H 3.580980 5.152658 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1646222956 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000012 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2826 2749. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2824 2703. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 2 cycles NFock= 2 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 0.000000018 0.000001528 0.000000949 2 9 0.000000404 0.000001631 0.000001046 3 9 -0.000001192 -0.000000216 -0.000000433 4 8 -0.000000283 -0.000000238 -0.000000280 5 7 0.000001139 -0.000000419 0.000000196 6 7 0.000001370 -0.000001087 -0.000000119 7 7 0.000001974 -0.000001174 0.000000069 8 7 -0.000000129 0.000000103 0.000000306 9 7 -0.000000340 -0.000002807 -0.000001626 10 6 0.000001838 -0.000001215 -0.000000438 11 6 0.000001685 -0.000000441 0.000000270 12 6 0.000001025 0.000000383 0.000000392 13 6 -0.000000010 0.000000391 0.000000344 14 6 -0.000000393 0.000001047 0.000000338 15 6 -0.000001335 0.000001142 0.000000243 16 6 -0.000000410 0.000000981 0.000000353 17 6 0.000000313 0.000000873 0.000000448 18 6 -0.000000214 0.000000285 0.000000266 19 6 -0.000000159 -0.000002372 -0.000001183 20 6 -0.000000209 -0.000000341 -0.000000384 21 6 0.000000150 -0.000000425 -0.000000367 22 6 -0.000000066 -0.000001020 -0.000000430 23 6 -0.000000290 -0.000001611 -0.000001076 24 6 -0.000000614 -0.000001509 -0.000001317 25 6 -0.000000650 -0.000000903 -0.000000613 26 6 -0.000000272 0.000000558 0.000000299 27 6 -0.000000475 0.000000038 -0.000000220 28 6 -0.000000808 0.000000303 -0.000000211 29 6 -0.000000586 0.000000831 0.000000394 30 6 -0.000000057 0.000001276 0.000000626 31 6 -0.000000093 0.000001263 0.000000495 32 1 0.000001916 -0.000002041 -0.000000535 33 1 0.000001595 0.000000076 0.000000498 34 1 -0.000000331 -0.000000327 -0.000000212 35 1 -0.000000159 0.000001534 0.000000805 36 1 0.000000279 0.000001077 0.000000610 37 1 0.000000542 -0.000000082 0.000000135 38 1 0.000000423 -0.000001168 -0.000000477 39 1 -0.000000924 -0.000001971 -0.000001339 40 1 -0.000000826 -0.000000873 -0.000000700 41 1 -0.000000794 -0.000000402 -0.000000416 42 1 -0.000000673 0.000000916 0.000000356 43 1 0.000000083 0.000001755 0.000001039 44 1 0.000001139 0.000000743 0.000000766 45 1 0.000001003 0.000000169 0.000000423 46 1 -0.000001573 0.000000706 -0.000000067 47 1 -0.000001569 0.000001661 0.000000454 48 1 -0.000001459 0.000001375 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002807 RMS 0.000000916 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 0.000000314 RMS 0.000000052 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -2.73D-11 DEPred=-2.33D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 2.97D-05 DXMaxT set to 6.34D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 ITU= 1 -1 1 0 Eigenvalues --- 0.00050 0.00227 0.00234 0.00395 0.00452 Eigenvalues --- 0.00785 0.00918 0.01318 0.01435 0.01567 Eigenvalues --- 0.01738 0.01813 0.01882 0.01999 0.02021 Eigenvalues --- 0.02083 0.02089 0.02116 0.02129 0.02136 Eigenvalues --- 0.02144 0.02162 0.02164 0.02179 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02243 0.02366 Eigenvalues --- 0.02421 0.02440 0.03114 0.03990 0.04371 Eigenvalues --- 0.04710 0.04865 0.05113 0.05432 0.05527 Eigenvalues --- 0.05572 0.05919 0.06553 0.06709 0.07238 Eigenvalues --- 0.07444 0.08252 0.08299 0.09743 0.12268 Eigenvalues --- 0.14564 0.15434 0.15834 0.15943 0.15977 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16029 0.16120 0.16420 0.17118 0.18138 Eigenvalues --- 0.19083 0.19726 0.20174 0.21860 0.22083 Eigenvalues --- 0.22654 0.22791 0.23025 0.23125 0.23401 Eigenvalues --- 0.23843 0.24164 0.24645 0.24857 0.24991 Eigenvalues --- 0.25039 0.25342 0.25437 0.25750 0.26763 Eigenvalues --- 0.27065 0.28105 0.28518 0.29479 0.29946 Eigenvalues --- 0.31983 0.33168 0.33969 0.34295 0.34468 Eigenvalues --- 0.34540 0.34810 0.34952 0.35322 0.35356 Eigenvalues --- 0.35383 0.35407 0.35432 0.35482 0.35661 Eigenvalues --- 0.35816 0.35975 0.36063 0.36542 0.36951 Eigenvalues --- 0.37466 0.38487 0.40474 0.41530 0.42167 Eigenvalues --- 0.42989 0.43555 0.44824 0.44942 0.45232 Eigenvalues --- 0.46057 0.46189 0.46307 0.46979 0.47414 Eigenvalues --- 0.48330 0.48740 0.49046 0.49929 0.51141 Eigenvalues --- 0.51467 0.52380 0.53745 0.56854 0.61001 Eigenvalues --- 0.64112 0.91030 1.28247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.35945669D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37501 0.54725 -0.06280 0.11761 0.02293 Iteration 1 RMS(Cart)= 0.00000582 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 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-3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.172342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976402 6.704886 2 9 0 -1.998126 10.821437 2.785463 3 9 0 2.381741 9.348642 -0.089176 4 8 0 1.104266 8.428614 4.462839 5 7 0 1.121931 11.240803 5.080629 6 7 0 2.155384 10.965578 5.923621 7 7 0 2.676545 12.712260 4.569649 8 7 0 -0.489608 7.369602 6.503789 9 7 0 3.757924 4.170105 12.011509 10 6 0 3.055914 11.872890 5.575234 11 6 0 1.455810 12.281268 4.285904 12 6 0 -0.097138 10.448866 5.107188 13 6 0 -0.043298 9.199628 4.169405 14 6 0 -1.346419 8.336971 4.377354 15 6 0 -1.368977 7.104270 3.449544 16 6 0 -1.470297 7.887771 5.814576 17 6 0 -2.190705 7.267738 8.068792 18 6 0 -0.869725 7.017352 7.789612 19 6 0 2.975553 4.654556 11.298444 20 6 0 0.119048 6.417405 8.703082 21 6 0 -0.124822 6.330166 10.085739 22 6 0 0.804530 5.751615 10.938699 23 6 0 2.012198 5.249857 10.421808 24 6 0 2.270997 5.338275 9.043597 25 6 0 1.332036 5.916215 8.198850 26 6 0 0.076117 9.648585 2.709577 27 6 0 1.189978 9.288134 1.942725 28 6 0 1.292514 9.713879 0.624387 29 6 0 0.322126 10.497453 0.013481 30 6 0 -0.793646 10.864814 0.764927 31 6 0 -0.893425 10.438826 2.082189 32 1 0 4.016580 11.935445 6.068113 33 1 0 0.789577 12.687250 3.538338 34 1 0 0.936868 7.991211 5.321476 35 1 0 -2.205932 8.969094 4.142130 36 1 0 -2.741370 7.061545 8.974425 37 1 0 -1.041039 6.731808 10.504507 38 1 0 0.606427 5.692635 12.003108 39 1 0 3.201735 4.952251 8.642765 40 1 0 1.530537 5.976175 7.135561 41 1 0 1.968658 8.678261 2.380654 42 1 0 0.438492 10.809249 -1.017922 43 1 0 -1.584656 11.474665 0.343656 44 1 0 -0.933955 11.091981 4.832700 45 1 0 -0.231256 10.124615 6.139339 46 1 0 -0.487759 6.482624 3.622065 47 1 0 -2.262389 6.503893 3.639679 48 1 0 -1.380274 7.410331 2.401042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261928 4.816559 0.000000 5 N 5.486733 3.895948 5.647502 2.879303 0.000000 6 N 5.991455 5.207732 6.230526 3.110454 1.361768 7 N 7.678662 5.348933 5.753737 4.564329 2.200707 8 N 2.569224 5.293084 7.458447 2.797752 4.428164 9 N 9.381965 12.747245 13.233960 9.064172 10.245991 10 C 7.270987 5.867853 6.237939 4.112103 2.093910 11 C 6.636439 4.038825 5.347801 3.872704 1.351159 12 C 4.118893 3.023735 5.861531 2.437207 1.453959 13 C 4.066648 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734559 3.828076 5.623845 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301296 17 C 1.726942 6.370198 9.580703 5.020693 5.973937 18 C 2.557611 6.386381 8.836416 4.117732 5.398409 19 C 8.220743 11.629219 12.331461 8.029366 9.245311 20 C 4.001896 7.674382 9.540217 4.795339 6.114991 21 C 4.720283 8.773529 10.905180 6.126267 7.121789 22 C 6.097756 10.001661 11.706418 7.013767 8.034234 23 C 6.793523 10.268348 11.287931 6.814554 8.075408 24 C 6.323101 9.351723 9.975112 5.647549 7.201758 25 C 5.005297 8.028446 9.031878 4.507971 6.174033 26 C 5.299672 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664038 3.696483 28 C 7.630784 4.089651 1.352401 4.052290 4.713670 29 C 7.875383 3.629383 2.360576 4.968765 5.183459 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637238 1.364313 4.077995 3.701246 3.700739 32 H 8.062513 6.942154 6.875788 4.832840 3.136343 33 H 6.812783 3.437931 5.180748 4.369178 2.140404 34 H 4.152168 4.801638 5.762416 0.978060 3.263756 35 H 2.854698 2.305407 6.252580 3.369330 4.137162 36 H 2.458410 7.279592 10.659547 6.083765 6.895864 37 H 4.442756 8.787760 11.436318 6.631986 7.377529 38 H 6.792283 10.865233 12.757017 8.036733 8.886430 39 H 7.147755 9.787435 9.810578 5.827200 7.520657 40 H 4.951121 7.406172 8.018411 3.652343 5.666217 41 H 6.607674 4.526859 2.592317 2.268258 3.817516 42 H 8.907269 4.516967 2.602337 6.012439 6.151882 43 H 7.392199 2.561267 4.521021 5.785880 5.460698 44 H 4.170153 2.323109 6.185300 3.374117 2.076122 45 H 3.532627 3.854333 6.798845 2.733256 2.048868 46 H 4.235165 4.669733 5.497400 2.651097 5.230561 47 H 3.475043 4.409161 6.600371 3.964404 5.997355 48 H 4.625619 3.487859 4.910295 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501514 6.504569 0.000000 9 N 9.263313 11.380645 7.655931 0.000000 10 C 1.324968 1.363695 5.806250 10.062373 0.000000 11 C 2.214172 1.325314 5.729584 11.435719 2.095107 12 C 2.451002 3.620113 3.403880 10.097227 3.491224 13 C 3.321154 4.460530 2.999589 10.062007 4.327563 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783760 7.005029 3.189373 10.402003 6.843826 16 C 4.757137 6.482425 1.305858 8.919490 6.035316 17 C 6.096251 8.097959 2.313730 7.779880 7.412979 18 C 5.312410 7.441516 1.386330 6.880869 6.624980 19 C 8.330090 10.502032 6.509034 1.164156 9.212270 20 C 5.705957 7.953066 2.472657 5.407168 6.940528 21 C 6.633974 8.888534 3.747514 4.842537 7.821990 22 C 7.359431 9.618722 4.895008 3.517760 8.444258 23 C 7.274865 9.506660 5.109131 2.596261 8.273040 24 C 6.435384 8.634602 4.265894 3.519101 7.439546 25 C 5.599164 7.820808 2.881658 4.844605 6.733282 26 C 4.048197 4.428114 4.462045 11.405936 4.694541 27 C 4.426439 4.564564 5.225426 11.583134 4.832991 28 C 5.513001 5.144989 6.575633 12.902644 5.681707 29 C 6.205622 5.586352 7.250273 13.992595 6.348112 30 C 5.942984 5.470940 6.726327 13.857183 6.242947 31 C 4.932475 4.909240 5.397569 12.630254 5.463990 32 H 2.103703 2.155118 6.429810 9.782196 1.081537 33 H 3.243325 2.150552 6.221543 12.375277 3.154110 34 H 3.270202 5.087241 1.954250 8.204617 4.429693 35 H 5.116712 6.167061 3.328900 10.978388 6.178417 36 H 6.966138 8.982563 3.356989 7.734670 8.265110 37 H 7.009027 9.209168 4.088595 5.644769 8.216659 38 H 8.195326 10.431531 5.852865 3.500014 9.247330 39 H 6.681968 8.779740 4.903551 3.502790 7.571410 40 H 5.172367 7.298773 2.534119 5.656678 6.287499 41 H 4.221292 4.643915 4.975530 10.783242 4.646840 42 H 7.152425 6.312787 8.322781 14.995431 7.173001 43 H 6.736697 6.127682 7.483176 14.766129 7.004491 44 H 3.278735 3.966132 4.104399 11.020953 4.132823 45 H 2.539647 4.197039 2.790997 9.265642 3.765656 46 H 5.690364 7.051177 3.015139 9.682785 6.739989 47 H 6.681298 7.987598 3.477833 10.572524 7.801079 48 H 6.127743 7.019336 4.198509 11.369311 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428907 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956528 3.943562 2.581889 1.543014 0.000000 16 C 5.495612 2.990848 2.542417 1.510872 2.493494 17 C 7.262423 4.824282 4.852708 3.934818 4.694615 18 C 6.737425 4.423525 4.307111 3.689463 4.369553 19 C 10.471488 9.019263 8.977434 8.952157 9.299530 20 C 7.462123 5.406465 5.321781 4.954216 5.503241 21 C 8.458847 6.461457 6.575976 6.172943 6.796046 22 C 9.344528 7.542128 7.644014 7.373052 7.914622 23 C 9.348777 7.728142 7.675826 7.572715 7.967663 24 C 8.456082 6.871792 6.635040 6.622063 6.903736 25 C 7.472641 5.669730 5.376688 5.257187 5.591319 26 C 3.364428 2.533575 1.531965 2.554490 3.018176 27 C 3.810512 3.608018 2.546940 3.642175 3.686193 28 C 4.474914 4.750457 3.823087 4.790052 4.677083 29 C 4.766638 5.111164 4.369164 5.147340 5.116645 30 C 4.411766 4.417394 3.863461 4.443554 4.656164 31 C 3.710776 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676034 7.694243 33 H 1.080530 2.873659 3.640801 4.918470 5.986393 34 H 4.443681 2.674912 1.936043 2.494858 3.099631 35 H 4.939587 2.751014 2.175058 1.092553 2.158180 36 H 8.175822 5.781127 5.910940 4.970480 5.692943 37 H 8.700677 6.621067 6.871619 6.341279 7.072395 38 H 10.182670 8.406572 8.607442 8.304111 8.891478 39 H 8.703159 7.320905 6.970036 7.094771 7.245145 40 H 6.919561 5.173837 4.654642 4.632272 4.823536 41 H 4.107877 3.851824 2.742156 3.884975 3.841846 42 H 5.597531 6.159038 5.452647 6.197344 6.078821 43 H 5.043448 5.094725 4.710407 5.115916 5.365950 44 H 2.724769 1.090506 2.194136 2.822684 4.243137 45 H 3.306443 1.090166 2.184392 2.746607 4.201415 46 H 6.151619 4.253146 2.806997 2.178614 1.092131 47 H 6.900773 4.733361 3.531566 2.177921 1.093064 48 H 5.943240 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541722 1.473783 4.243012 0.000000 21 C 4.741231 3.035620 2.509841 3.727015 1.406707 22 C 5.999553 4.416608 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284620 1.432105 2.810908 24 C 5.560916 4.957808 3.775700 2.459309 2.431328 25 C 4.174310 3.775346 2.495542 3.728325 1.405980 26 C 3.890100 6.287137 5.798685 10.349670 6.809146 27 C 4.901970 7.282837 6.601887 10.591874 7.422291 28 C 6.156773 8.575289 7.955311 11.931674 8.803924 29 C 6.608776 9.035121 8.602315 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144767 31 C 4.557563 6.897692 6.654452 11.548425 7.812372 32 H 6.823031 8.020012 7.143330 9.025045 7.251384 33 H 5.772633 7.666694 7.278348 11.380769 8.150776 34 H 2.459327 4.225266 3.209964 7.142383 3.818501 35 H 2.123086 4.279430 4.347283 9.832388 5.720047 36 H 3.504701 1.079777 2.215579 6.624036 2.944577 37 H 4.849327 2.746209 2.735241 4.591112 2.165591 38 H 6.886896 5.077770 4.656979 2.680842 3.413649 39 H 6.200307 5.896553 4.644276 2.681867 3.413689 40 H 3.795287 4.048049 2.696866 4.600471 2.155019 41 H 4.923729 7.186431 6.330234 9.835193 6.964598 42 H 7.672127 10.100661 9.677942 14.000350 10.671844 43 H 6.542924 8.817214 8.707527 13.686372 9.917586 44 H 3.393922 5.164935 5.034884 9.926255 6.159573 45 H 2.577628 3.965347 3.575769 8.174443 4.520940 46 H 2.783328 4.825951 4.219037 8.617607 5.117538 47 H 2.696794 4.495068 4.407391 9.461118 5.596139 48 H 3.447936 5.727174 5.426949 10.282572 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405084 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090738 9.134298 9.087119 7.969698 6.755741 27 C 8.762816 9.673835 9.427544 8.197096 7.108384 28 C 10.147686 11.059959 10.790500 9.538682 8.473270 29 C 10.909465 11.921245 11.778238 10.581032 9.434402 30 C 10.386909 11.498026 11.517632 10.414944 9.179889 31 C 9.029322 10.163207 10.242915 9.191866 7.925922 32 H 8.044357 8.501742 8.226135 7.444677 6.926611 33 H 9.171538 10.142416 10.207438 9.301071 8.237812 34 H 5.156012 6.048677 5.889375 4.761529 3.569460 35 H 6.827990 8.099901 8.429692 7.566381 6.188236 36 H 2.935346 4.260010 5.289001 5.300780 4.301852 37 H 1.084498 2.134343 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879022 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322532 9.119243 8.741625 7.459339 6.471908 42 H 11.986275 12.987472 12.816038 11.598440 10.473256 43 H 11.113288 12.276663 12.379611 11.323001 10.055225 44 H 7.136105 8.296087 8.605136 7.817194 6.576796 45 H 5.475695 6.574939 6.865558 6.132294 4.939240 46 H 6.475650 7.465756 7.348878 6.189772 4.957765 47 H 6.793457 7.952835 8.114306 7.149306 5.835349 48 H 7.861138 8.967513 8.972692 7.858037 6.572944 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389168 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384138 2.725631 2.400116 1.388020 32 H 5.660100 5.658335 6.479972 7.237084 7.239358 33 H 3.229451 3.776280 4.193446 4.175924 3.676911 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340254 8.358110 9.645218 10.074175 9.254963 37 H 8.397414 9.209580 10.580878 11.229423 10.583117 38 H 10.114370 10.699508 12.087862 12.919686 12.450235 39 H 8.187048 8.230285 9.519065 10.653918 10.629289 40 H 5.932223 6.168517 7.511490 8.522103 8.359760 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150899 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014587 4.956432 5.015583 4.076526 45 H 3.476255 4.509010 5.736312 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458630 5.240266 47 H 4.027752 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215960 3.950523 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498893 0.000000 33 H 3.163586 4.168755 0.000000 34 H 4.453513 5.059552 5.025342 0.000000 35 H 2.850639 7.157395 4.812725 3.496327 0.000000 36 H 7.894546 8.824479 8.582959 5.266664 5.222692 37 H 9.203218 8.505230 9.345906 5.688763 6.844141 38 H 11.099573 9.264231 10.982282 7.073673 8.968809 39 H 9.482299 7.487175 9.576215 5.039430 8.101457 40 H 7.164316 6.544673 7.650331 2.775557 5.646184 41 H 3.373454 5.329220 4.336180 3.191405 4.540329 42 H 3.394393 8.017663 4.940613 6.955407 6.083197 43 H 2.138518 8.022193 4.160930 6.578088 4.592633 44 H 2.827289 5.171602 2.681570 3.654266 2.569331 45 H 4.122823 4.618256 3.791359 2.566091 3.037008 46 H 4.264659 7.483680 6.335296 2.682050 3.066776 47 H 4.447869 8.650115 6.896279 3.908427 2.516517 48 H 3.083905 7.940409 5.817866 3.772997 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311061 0.000000 38 H 4.717476 2.457606 0.000000 39 H 6.315031 4.963269 4.309954 0.000000 40 H 4.775839 4.305087 4.962599 2.472445 0.000000 41 H 8.262927 8.879412 10.166674 7.390376 5.486562 42 H 11.135700 12.311820 13.991253 11.630512 9.540988 43 H 9.762367 11.226448 13.197559 11.589937 9.277274 44 H 6.055168 7.154857 9.107166 8.325672 6.127672 45 H 4.870399 5.587627 7.397834 6.693722 4.615834 46 H 5.836237 6.909140 8.489005 6.415749 4.083462 47 H 5.385157 6.976353 8.878918 7.569353 5.185168 48 H 6.721875 8.138896 9.954755 8.123797 5.739800 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016089 4.552074 0.000000 45 H 4.589039 7.221058 6.102809 1.771127 0.000000 46 H 3.520783 6.411482 6.072201 4.786533 4.434699 47 H 4.920852 6.893772 6.002638 4.923270 4.845970 48 H 3.580979 5.152656 4.559980 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645591044 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3471 1085. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2216 1161. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000001529 0.000000865 2 9 0.000000424 0.000001629 0.000001016 3 9 -0.000001157 -0.000000219 -0.000000480 4 8 -0.000000392 -0.000000237 -0.000000177 5 7 0.000001357 -0.000000347 0.000000186 6 7 0.000001428 -0.000000973 -0.000000142 7 7 0.000001923 -0.000001072 -0.000000107 8 7 -0.000000370 0.000000352 -0.000000134 9 7 -0.000000365 -0.000002794 -0.000001641 10 6 0.000001778 -0.000001530 -0.000000177 11 6 0.000001508 -0.000000358 0.000000209 12 6 0.000000898 0.000000267 0.000000392 13 6 -0.000000018 0.000000365 0.000000138 14 6 -0.000000454 0.000001038 0.000000483 15 6 -0.000001292 0.000001185 0.000000277 16 6 -0.000000124 0.000000863 0.000000462 17 6 -0.000000029 0.000000938 0.000000579 18 6 -0.000000070 0.000000285 0.000000062 19 6 -0.000000478 -0.000002169 -0.000001497 20 6 -0.000000154 -0.000000406 -0.000000206 21 6 0.000000213 -0.000000485 -0.000000122 22 6 0.000000272 -0.000001139 -0.000000597 23 6 -0.000000266 -0.000001648 -0.000000901 24 6 -0.000000606 -0.000001588 -0.000000899 25 6 -0.000000528 -0.000000951 -0.000000728 26 6 -0.000000186 0.000000575 0.000000196 27 6 -0.000000727 0.000000135 -0.000000055 28 6 -0.000000731 0.000000196 -0.000000047 29 6 -0.000000533 0.000000848 0.000000275 30 6 -0.000000202 0.000001330 0.000000708 31 6 0.000000115 0.000001066 0.000000729 32 1 0.000001969 -0.000002008 -0.000000534 33 1 0.000001627 0.000000050 0.000000533 34 1 -0.000000263 -0.000000277 -0.000000295 35 1 -0.000000131 0.000001497 0.000000814 36 1 0.000000230 0.000001053 0.000000701 37 1 0.000000518 -0.000000045 0.000000111 38 1 0.000000415 -0.000001129 -0.000000552 39 1 -0.000000963 -0.000001975 -0.000001380 40 1 -0.000000857 -0.000000876 -0.000000755 41 1 -0.000000816 -0.000000378 -0.000000461 42 1 -0.000000672 0.000000942 0.000000289 43 1 0.000000049 0.000001792 0.000000991 44 1 0.000001171 0.000000746 0.000000771 45 1 0.000001042 0.000000210 0.000000393 46 1 -0.000001617 0.000000720 -0.000000089 47 1 -0.000001577 0.000001636 0.000000440 48 1 -0.000001464 0.000001357 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002794 RMS 0.000000915 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 0.000000209 RMS 0.000000032 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 24 25 DE= -2.86D-11 DEPred=-3.17D-12 R= 9.03D+00 Trust test= 9.03D+00 RLast= 1.92D-05 DXMaxT set to 6.34D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00157 0.00228 0.00231 0.00350 0.00617 Eigenvalues --- 0.00806 0.00930 0.01325 0.01476 0.01580 Eigenvalues --- 0.01736 0.01832 0.01893 0.01990 0.02021 Eigenvalues --- 0.02083 0.02099 0.02116 0.02130 0.02137 Eigenvalues --- 0.02146 0.02162 0.02164 0.02188 0.02195 Eigenvalues --- 0.02213 0.02219 0.02230 0.02244 0.02386 Eigenvalues --- 0.02421 0.02446 0.03124 0.04351 0.04527 Eigenvalues --- 0.04804 0.05094 0.05149 0.05465 0.05518 Eigenvalues --- 0.05567 0.05909 0.06552 0.06679 0.07262 Eigenvalues --- 0.07444 0.08302 0.08350 0.09750 0.12539 Eigenvalues --- 0.14812 0.14985 0.15864 0.15934 0.15979 Eigenvalues --- 0.15986 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16029 0.16116 0.16370 0.17163 0.17973 Eigenvalues --- 0.19097 0.19833 0.20453 0.21886 0.22047 Eigenvalues --- 0.22202 0.22884 0.22962 0.23220 0.23374 Eigenvalues --- 0.23856 0.24012 0.24641 0.24829 0.24993 Eigenvalues --- 0.25070 0.25125 0.25396 0.25718 0.26709 Eigenvalues --- 0.27296 0.28151 0.28333 0.29435 0.29824 Eigenvalues --- 0.31939 0.33142 0.33970 0.34266 0.34492 Eigenvalues --- 0.34539 0.34781 0.34941 0.35329 0.35350 Eigenvalues --- 0.35386 0.35422 0.35468 0.35479 0.35613 Eigenvalues --- 0.35811 0.35927 0.36077 0.36221 0.37090 Eigenvalues --- 0.37985 0.38450 0.40814 0.41655 0.42182 Eigenvalues --- 0.43412 0.43951 0.44676 0.44840 0.45641 Eigenvalues --- 0.46036 0.46229 0.46296 0.47044 0.47432 Eigenvalues --- 0.48373 0.48898 0.49559 0.50098 0.51195 Eigenvalues --- 0.51675 0.52384 0.53678 0.57409 0.60469 Eigenvalues --- 0.64018 0.83692 1.25915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.59330096D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.57823 0.26884 0.13347 0.00282 0.01664 Iteration 1 RMS(Cart)= 0.00000126 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.091401D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976402 6.704886 2 9 0 -1.998127 10.821436 2.785462 3 9 0 2.381742 9.348643 -0.089176 4 8 0 1.104266 8.428614 4.462839 5 7 0 1.121930 11.240803 5.080629 6 7 0 2.155384 10.965579 5.923622 7 7 0 2.676544 12.712260 4.569649 8 7 0 -0.489607 7.369601 6.503788 9 7 0 3.757923 4.170104 12.011509 10 6 0 3.055913 11.872890 5.575235 11 6 0 1.455810 12.281268 4.285904 12 6 0 -0.097138 10.448866 5.107188 13 6 0 -0.043298 9.199628 4.169405 14 6 0 -1.346419 8.336971 4.377354 15 6 0 -1.368976 7.104269 3.449544 16 6 0 -1.470296 7.887771 5.814576 17 6 0 -2.190705 7.267739 8.068792 18 6 0 -0.869724 7.017352 7.789612 19 6 0 2.975552 4.654556 11.298443 20 6 0 0.119049 6.417405 8.703082 21 6 0 -0.124821 6.330168 10.085739 22 6 0 0.804531 5.751617 10.938699 23 6 0 2.012198 5.249857 10.421808 24 6 0 2.270996 5.338272 9.043597 25 6 0 1.332035 5.916213 8.198850 26 6 0 0.076117 9.648585 2.709577 27 6 0 1.189978 9.288135 1.942725 28 6 0 1.292514 9.713880 0.624387 29 6 0 0.322126 10.497453 0.013481 30 6 0 -0.793646 10.864814 0.764927 31 6 0 -0.893426 10.438826 2.082189 32 1 0 4.016579 11.935445 6.068114 33 1 0 0.789576 12.687250 3.538338 34 1 0 0.936869 7.991212 5.321476 35 1 0 -2.205932 8.969094 4.142130 36 1 0 -2.741369 7.061545 8.974426 37 1 0 -1.041036 6.731812 10.504508 38 1 0 0.606429 5.692638 12.003109 39 1 0 3.201733 4.952247 8.642764 40 1 0 1.530535 5.976171 7.135561 41 1 0 1.968659 8.678262 2.380654 42 1 0 0.438492 10.809249 -1.017922 43 1 0 -1.584657 11.474665 0.343655 44 1 0 -0.933955 11.091981 4.832699 45 1 0 -0.231256 10.124615 6.139339 46 1 0 -0.487758 6.482624 3.622065 47 1 0 -2.262388 6.503893 3.639679 48 1 0 -1.380274 7.410331 2.401042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261928 4.816558 0.000000 5 N 5.486732 3.895948 5.647502 2.879303 0.000000 6 N 5.991454 5.207732 6.230526 3.110454 1.361768 7 N 7.678661 5.348933 5.753736 4.564328 2.200707 8 N 2.569224 5.293084 7.458447 2.797752 4.428164 9 N 9.381964 12.747245 13.233960 9.064172 10.245992 10 C 7.270986 5.867854 6.237939 4.112103 2.093910 11 C 6.636438 4.038826 5.347800 3.872704 1.351159 12 C 4.118892 3.023735 5.861530 2.437207 1.453959 13 C 4.066647 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734559 3.828076 5.623845 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301296 17 C 1.726942 6.370198 9.580703 5.020694 5.973936 18 C 2.557611 6.386381 8.836416 4.117732 5.398409 19 C 8.220743 11.629219 12.331461 8.029366 9.245312 20 C 4.001896 7.674382 9.540217 4.795339 6.114991 21 C 4.720283 8.773529 10.905179 6.126266 7.121787 22 C 6.097756 10.001661 11.706417 7.013766 8.034233 23 C 6.793523 10.268348 11.287931 6.814555 8.075408 24 C 6.323101 9.351724 9.975113 5.647550 7.201760 25 C 5.005297 8.028447 9.031879 4.507973 6.174035 26 C 5.299672 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183459 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637238 1.364313 4.077995 3.701246 3.700739 32 H 8.062512 6.942154 6.875788 4.832839 3.136343 33 H 6.812782 3.437932 5.180748 4.369178 2.140404 34 H 4.152168 4.801639 5.762416 0.978060 3.263755 35 H 2.854698 2.305407 6.252580 3.369330 4.137162 36 H 2.458410 7.279592 10.659547 6.083765 6.895864 37 H 4.442756 8.787759 11.436317 6.631985 7.377526 38 H 6.792283 10.865233 12.757016 8.036733 8.886428 39 H 7.147755 9.787436 9.810579 5.827201 7.520660 40 H 4.951120 7.406173 8.018412 3.652345 5.666220 41 H 6.607674 4.526859 2.592317 2.268257 3.817516 42 H 8.907269 4.516967 2.602337 6.012439 6.151882 43 H 7.392199 2.561267 4.521021 5.785880 5.460698 44 H 4.170153 2.323109 6.185300 3.374117 2.076122 45 H 3.532626 3.854333 6.798845 2.733256 2.048867 46 H 4.235165 4.669733 5.497400 2.651098 5.230561 47 H 3.475043 4.409161 6.600372 3.964404 5.997355 48 H 4.625619 3.487859 4.910295 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501514 6.504569 0.000000 9 N 9.263314 11.380646 7.655931 0.000000 10 C 1.324968 1.363695 5.806250 10.062374 0.000000 11 C 2.214172 1.325314 5.729584 11.435719 2.095108 12 C 2.451002 3.620113 3.403880 10.097227 3.491224 13 C 3.321154 4.460529 2.999589 10.062007 4.327563 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783760 7.005029 3.189373 10.402002 6.843826 16 C 4.757137 6.482425 1.305858 8.919490 6.035316 17 C 6.096250 8.097959 2.313730 7.779880 7.412979 18 C 5.312409 7.441516 1.386330 6.880869 6.624979 19 C 8.330090 10.502032 6.509034 1.164156 9.212271 20 C 5.705957 7.953066 2.472657 5.407167 6.940528 21 C 6.633972 8.888532 3.747514 4.842537 7.821987 22 C 7.359430 9.618721 4.895007 3.517760 8.444256 23 C 7.274865 9.506660 5.109131 2.596261 8.273040 24 C 6.435386 8.634604 4.265895 3.519101 7.439548 25 C 5.599166 7.820809 2.881658 4.844605 6.733284 26 C 4.048198 4.428114 4.462045 11.405936 4.694541 27 C 4.426439 4.564564 5.225426 11.583134 4.832991 28 C 5.513001 5.144989 6.575633 12.902644 5.681707 29 C 6.205622 5.586352 7.250273 13.992596 6.348112 30 C 5.942984 5.470940 6.726327 13.857183 6.242947 31 C 4.932475 4.909241 5.397569 12.630254 5.463990 32 H 2.103703 2.155118 6.429810 9.782196 1.081537 33 H 3.243325 2.150552 6.221543 12.375277 3.154110 34 H 3.270201 5.087240 1.954251 8.204617 4.429692 35 H 5.116712 6.167061 3.328900 10.978388 6.178417 36 H 6.966138 8.982562 3.356990 7.734669 8.265109 37 H 7.009023 9.209165 4.088594 5.644769 8.216655 38 H 8.195323 10.431529 5.852865 3.500014 9.247327 39 H 6.681972 8.779744 4.903551 3.502790 7.571414 40 H 5.172371 7.298776 2.534119 5.656678 6.287503 41 H 4.221292 4.643914 4.975530 10.783242 4.646840 42 H 7.152425 6.312787 8.322781 14.995431 7.173001 43 H 6.736698 6.127683 7.483176 14.766129 7.004491 44 H 3.278735 3.966132 4.104400 11.020954 4.132823 45 H 2.539646 4.197039 2.790998 9.265642 3.765656 46 H 5.690364 7.051176 3.015138 9.682785 6.739989 47 H 6.681298 7.987598 3.477833 10.572523 7.801079 48 H 6.127743 7.019336 4.198509 11.369310 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428907 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956528 3.943562 2.581889 1.543014 0.000000 16 C 5.495612 2.990848 2.542416 1.510872 2.493494 17 C 7.262423 4.824282 4.852708 3.934818 4.694615 18 C 6.737424 4.423525 4.307111 3.689463 4.369553 19 C 10.471488 9.019263 8.977435 8.952156 9.299529 20 C 7.462123 5.406466 5.321781 4.954216 5.503241 21 C 8.458845 6.461456 6.575976 6.172943 6.796046 22 C 9.344527 7.542127 7.644013 7.373052 7.914622 23 C 9.348777 7.728143 7.675826 7.572715 7.967662 24 C 8.456084 6.871794 6.635041 6.622063 6.903736 25 C 7.472643 5.669732 5.376689 5.257188 5.591319 26 C 3.364429 2.533575 1.531965 2.554490 3.018176 27 C 3.810512 3.608018 2.546940 3.642175 3.686193 28 C 4.474914 4.750457 3.823087 4.790052 4.677083 29 C 4.766638 5.111164 4.369164 5.147340 5.116645 30 C 4.411766 4.417394 3.863461 4.443554 4.656164 31 C 3.710777 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676034 7.694242 33 H 1.080530 2.873659 3.640802 4.918471 5.986394 34 H 4.443680 2.674912 1.936044 2.494859 3.099632 35 H 4.939588 2.751014 2.175058 1.092553 2.158180 36 H 8.175821 5.781127 5.910940 4.970480 5.692943 37 H 8.700675 6.621065 6.871618 6.341278 7.072395 38 H 10.182668 8.406571 8.607441 8.304110 8.891478 39 H 8.703162 7.320907 6.970037 7.094771 7.245144 40 H 6.919564 5.173840 4.654643 4.632273 4.823535 41 H 4.107876 3.851824 2.742156 3.884975 3.841847 42 H 5.597531 6.159038 5.452647 6.197344 6.078822 43 H 5.043449 5.094725 4.710407 5.115916 5.365950 44 H 2.724769 1.090506 2.194136 2.822684 4.243137 45 H 3.306443 1.090166 2.184392 2.746607 4.201415 46 H 6.151619 4.253146 2.806997 2.178614 1.092131 47 H 6.900773 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716717 0.000000 20 C 3.609912 2.541722 1.473783 4.243012 0.000000 21 C 4.741231 3.035621 2.509842 3.727015 1.406707 22 C 5.999553 4.416608 3.784437 2.458921 2.431284 23 C 6.349248 5.222348 4.284620 1.432105 2.810908 24 C 5.560916 4.957808 3.775700 2.459309 2.431328 25 C 4.174310 3.775346 2.495542 3.728325 1.405980 26 C 3.890100 6.287137 5.798685 10.349670 6.809146 27 C 4.901970 7.282837 6.601887 10.591874 7.422291 28 C 6.156773 8.575289 7.955311 11.931674 8.803924 29 C 6.608776 9.035121 8.602315 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654451 11.548425 7.812372 32 H 6.823031 8.020011 7.143329 9.025045 7.251384 33 H 5.772633 7.666694 7.278348 11.380769 8.150776 34 H 2.459327 4.225266 3.209965 7.142383 3.818502 35 H 2.123086 4.279430 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215579 6.624036 2.944577 37 H 4.849327 2.746209 2.735241 4.591112 2.165591 38 H 6.886896 5.077770 4.656979 2.680842 3.413649 39 H 6.200307 5.896553 4.644276 2.681867 3.413689 40 H 3.795287 4.048049 2.696866 4.600471 2.155019 41 H 4.923729 7.186431 6.330234 9.835192 6.964598 42 H 7.672127 10.100661 9.677942 14.000350 10.671844 43 H 6.542924 8.817214 8.707527 13.686372 9.917586 44 H 3.393922 5.164934 5.034884 9.926255 6.159573 45 H 2.577628 3.965346 3.575769 8.174443 4.520940 46 H 2.783329 4.825952 4.219037 8.617606 5.117538 47 H 2.696794 4.495068 4.407390 9.461117 5.596138 48 H 3.447936 5.727174 5.426949 10.282571 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405084 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090737 9.134297 9.087119 7.969699 6.755742 27 C 8.762816 9.673834 9.427544 8.197097 7.108385 28 C 10.147685 11.059958 10.790500 9.538682 8.473271 29 C 10.909465 11.921245 11.778238 10.581032 9.434402 30 C 10.386909 11.498025 11.517632 10.414944 9.179890 31 C 9.029321 10.163206 10.242915 9.191867 7.925923 32 H 8.044354 8.501740 8.226135 7.444679 6.926613 33 H 9.171536 10.142415 10.207438 9.301073 8.237814 34 H 5.156011 6.048677 5.889376 4.761530 3.569461 35 H 6.827990 8.099901 8.429692 7.566382 6.188237 36 H 2.935346 4.260010 5.289001 5.300779 4.301852 37 H 1.084498 2.134344 3.394889 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322532 9.119242 8.741625 7.459340 6.471909 42 H 11.986275 12.987471 12.816038 11.598441 10.473257 43 H 11.113288 12.276663 12.379611 11.323001 10.055226 44 H 7.136105 8.296087 8.605137 7.817195 6.576797 45 H 5.475694 6.574939 6.865559 6.132296 4.939242 46 H 6.475650 7.465756 7.348877 6.189772 4.957765 47 H 6.793457 7.952835 8.114306 7.149305 5.835348 48 H 7.861138 8.967513 8.972692 7.858036 6.572944 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660100 5.658335 6.479972 7.237084 7.239358 33 H 3.229451 3.776280 4.193446 4.175924 3.676911 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340254 8.358110 9.645218 10.074175 9.254963 37 H 8.397413 9.209579 10.580877 11.229422 10.583116 38 H 10.114369 10.699507 12.087861 12.919685 12.450234 39 H 8.187049 8.230286 9.519067 10.653919 10.629291 40 H 5.932224 6.168519 7.511491 8.522105 8.359762 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014587 4.956432 5.015583 4.076526 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458631 5.240266 47 H 4.027752 4.748736 5.659800 5.981434 5.425775 48 H 2.688131 3.215960 3.950523 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498893 0.000000 33 H 3.163586 4.168756 0.000000 34 H 4.453513 5.059551 5.025341 0.000000 35 H 2.850639 7.157395 4.812725 3.496328 0.000000 36 H 7.894546 8.824478 8.582959 5.266664 5.222692 37 H 9.203217 8.505226 9.345904 5.688762 6.844141 38 H 11.099573 9.264228 10.982280 7.073672 8.968808 39 H 9.482301 7.487179 9.576218 5.039432 8.101457 40 H 7.164317 6.544677 7.650334 2.775559 5.646185 41 H 3.373454 5.329219 4.336180 3.191405 4.540329 42 H 3.394393 8.017663 4.940613 6.955407 6.083197 43 H 2.138518 8.022193 4.160931 6.578088 4.592633 44 H 2.827289 5.171602 2.681570 3.654266 2.569331 45 H 4.122822 4.618255 3.791359 2.566091 3.037008 46 H 4.264659 7.483680 6.335296 2.682051 3.066776 47 H 4.447869 8.650114 6.896279 3.908427 2.516517 48 H 3.083905 7.940409 5.817867 3.772997 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311062 0.000000 38 H 4.717476 2.457606 0.000000 39 H 6.315030 4.963269 4.309954 0.000000 40 H 4.775838 4.305087 4.962599 2.472445 0.000000 41 H 8.262927 8.879410 10.166673 7.390378 5.486564 42 H 11.135700 12.311819 13.991253 11.630513 9.540990 43 H 9.762367 11.226447 13.197558 11.589938 9.277275 44 H 6.055168 7.154855 9.107165 8.325674 6.127675 45 H 4.870398 5.587625 7.397833 6.693724 4.615837 46 H 5.836238 6.909141 8.489005 6.415748 4.083461 47 H 5.385157 6.976354 8.878918 7.569351 5.185166 48 H 6.721875 8.138896 9.954755 8.123796 5.739799 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016089 4.552074 0.000000 45 H 4.589038 7.221058 6.102809 1.771127 0.000000 46 H 3.520783 6.411482 6.072201 4.786533 4.434699 47 H 4.920852 6.893773 6.002639 4.923270 4.845970 48 H 3.580979 5.152657 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645738757 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000001 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2278 263. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2614 484. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 1 cycles NFock= 1 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 0.000000063 0.000001530 0.000000886 2 9 0.000000417 0.000001633 0.000001032 3 9 -0.000001176 -0.000000227 -0.000000472 4 8 -0.000000360 -0.000000256 -0.000000214 5 7 0.000001299 -0.000000319 0.000000188 6 7 0.000001448 -0.000001041 -0.000000140 7 7 0.000001887 -0.000001068 -0.000000051 8 7 -0.000000306 0.000000313 0.000000005 9 7 -0.000000358 -0.000002777 -0.000001640 10 6 0.000001764 -0.000001452 -0.000000264 11 6 0.000001625 -0.000000394 0.000000229 12 6 0.000000897 0.000000266 0.000000411 13 6 -0.000000004 0.000000372 0.000000209 14 6 -0.000000405 0.000001059 0.000000457 15 6 -0.000001318 0.000001186 0.000000274 16 6 -0.000000183 0.000000854 0.000000448 17 6 0.000000045 0.000000925 0.000000545 18 6 -0.000000115 0.000000262 0.000000094 19 6 -0.000000440 -0.000002210 -0.000001455 20 6 -0.000000152 -0.000000398 -0.000000221 21 6 0.000000179 -0.000000509 -0.000000181 22 6 0.000000186 -0.000001137 -0.000000595 23 6 -0.000000228 -0.000001661 -0.000000918 24 6 -0.000000607 -0.000001535 -0.000000960 25 6 -0.000000538 -0.000000907 -0.000000705 26 6 -0.000000206 0.000000558 0.000000241 27 6 -0.000000630 0.000000093 -0.000000129 28 6 -0.000000783 0.000000245 -0.000000086 29 6 -0.000000537 0.000000829 0.000000305 30 6 -0.000000136 0.000001316 0.000000683 31 6 0.000000052 0.000001145 0.000000655 32 1 0.000001956 -0.000002011 -0.000000540 33 1 0.000001621 0.000000051 0.000000522 34 1 -0.000000316 -0.000000280 -0.000000282 35 1 -0.000000148 0.000001524 0.000000801 36 1 0.000000257 0.000001067 0.000000662 37 1 0.000000513 -0.000000075 0.000000115 38 1 0.000000399 -0.000001155 -0.000000526 39 1 -0.000000936 -0.000001954 -0.000001378 40 1 -0.000000838 -0.000000858 -0.000000737 41 1 -0.000000812 -0.000000383 -0.000000451 42 1 -0.000000679 0.000000935 0.000000317 43 1 0.000000059 0.000001787 0.000001005 44 1 0.000001157 0.000000761 0.000000761 45 1 0.000001027 0.000000191 0.000000413 46 1 -0.000001597 0.000000711 -0.000000076 47 1 -0.000001580 0.000001632 0.000000441 48 1 -0.000001462 0.000001362 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002777 RMS 0.000000913 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 0.000000188 RMS 0.000000040 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 24 26 Trust test= 0.00D+00 RLast= 4.13D-06 DXMaxT set to 6.34D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 -1 1 -1 1 0 Eigenvalues --- -0.12840 0.00048 0.00224 0.00232 0.00352 Eigenvalues --- 0.00698 0.00800 0.00923 0.01175 0.01333 Eigenvalues --- 0.01584 0.01673 0.01824 0.01929 0.02017 Eigenvalues --- 0.02064 0.02081 0.02092 0.02093 0.02124 Eigenvalues --- 0.02132 0.02154 0.02160 0.02164 0.02185 Eigenvalues --- 0.02190 0.02211 0.02220 0.02232 0.02273 Eigenvalues --- 0.02382 0.02422 0.02635 0.03164 0.04249 Eigenvalues --- 0.04384 0.04433 0.05029 0.05146 0.05455 Eigenvalues --- 0.05533 0.05705 0.06345 0.06509 0.07141 Eigenvalues --- 0.07258 0.07707 0.08207 0.09192 0.10629 Eigenvalues --- 0.12143 0.13152 0.14668 0.15723 0.15946 Eigenvalues --- 0.15969 0.15993 0.16000 0.16003 0.16004 Eigenvalues --- 0.16011 0.16027 0.16183 0.16733 0.17277 Eigenvalues --- 0.17854 0.18914 0.19185 0.20158 0.21164 Eigenvalues --- 0.21994 0.22205 0.22513 0.23100 0.23179 Eigenvalues --- 0.23500 0.23858 0.24115 0.24539 0.24852 Eigenvalues --- 0.24992 0.25065 0.25308 0.25673 0.25736 Eigenvalues --- 0.26762 0.27106 0.28017 0.28675 0.29489 Eigenvalues --- 0.30354 0.31791 0.31946 0.33989 0.34231 Eigenvalues --- 0.34416 0.34568 0.34795 0.34914 0.35244 Eigenvalues --- 0.35331 0.35383 0.35402 0.35455 0.35479 Eigenvalues --- 0.35639 0.35761 0.35854 0.36088 0.36320 Eigenvalues --- 0.36944 0.37444 0.38126 0.40688 0.41468 Eigenvalues --- 0.42097 0.43132 0.43239 0.44515 0.44872 Eigenvalues --- 0.45569 0.45946 0.46239 0.46291 0.46974 Eigenvalues --- 0.47405 0.48433 0.48673 0.49078 0.49960 Eigenvalues --- 0.51258 0.51643 0.52457 0.54134 0.57405 Eigenvalues --- 0.62048 0.64009 1.25179 Use linear search instead of GDIIS. RFO step: Lambda=-1.28396847D-01 EMin=-1.28396843D-01 I= 1 Eig= -1.28D-01 Dot1= -8.22D-08 I= 1 Stepn= -1.59D-01 RXN= 1.59D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.22D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.59D-01 in eigenvector direction(s). Step.Grad= -4.76D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06952022 RMS(Int)= 0.00124118 Iteration 2 RMS(Cart)= 0.00251735 RMS(Int)= 0.00001900 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31310 0.00000 0.00000 -0.00515 -0.00515 3.30795 R2 3.26345 0.00000 0.00000 0.00035 0.00036 3.26381 R3 2.57818 0.00000 0.00000 -0.00006 -0.00006 2.57812 R4 2.55567 0.00000 0.00000 0.00012 0.00012 2.55578 R5 2.67078 0.00000 0.00000 -0.00627 -0.00627 2.66452 R6 1.84827 0.00000 0.00000 -0.00750 -0.00750 1.84077 R7 2.57337 0.00000 0.00000 -0.00250 -0.00250 2.57087 R8 2.55332 0.00000 0.00000 0.00021 0.00022 2.55354 R9 2.74759 0.00000 0.00000 0.00949 0.00949 2.75707 R10 2.50383 0.00000 0.00000 -0.00684 -0.00685 2.49698 R11 2.57701 0.00000 0.00000 0.01453 0.01453 2.59154 R12 2.50448 0.00000 0.00000 -0.00294 -0.00294 2.50154 R13 2.46771 0.00000 0.00000 -0.02160 -0.02161 2.44610 R14 2.61978 0.00000 0.00000 0.01558 0.01557 2.63535 R15 2.19994 0.00000 0.00000 -0.00133 -0.00133 2.19860 R16 2.04381 0.00000 0.00000 0.00423 0.00423 2.04803 R17 2.04190 0.00000 0.00000 -0.00505 -0.00505 2.03686 R18 2.95362 0.00000 0.00000 -0.00084 -0.00084 2.95278 R19 2.06076 0.00000 0.00000 -0.00066 -0.00066 2.06010 R20 2.06012 0.00000 0.00000 -0.00197 -0.00197 2.05815 R21 2.97927 0.00000 0.00000 -0.00775 -0.00775 2.97152 R22 2.89500 0.00000 0.00000 -0.01681 -0.01681 2.87819 R23 2.91587 0.00000 0.00000 -0.00167 -0.00167 2.91421 R24 2.85513 0.00000 0.00000 -0.01454 -0.01454 2.84059 R25 2.06463 0.00000 0.00000 -0.00121 -0.00121 2.06341 R26 2.06383 0.00000 0.00000 -0.00330 -0.00330 2.06052 R27 2.06559 0.00000 0.00000 0.00297 0.00297 2.06856 R28 2.06418 0.00000 0.00000 -0.00080 -0.00080 2.06338 R29 2.59494 0.00000 0.00000 0.02434 0.02435 2.61928 R30 2.04048 0.00000 0.00000 0.00731 0.00731 2.04779 R31 2.78505 0.00000 0.00000 0.02641 0.02641 2.81145 R32 2.70629 0.00000 0.00000 -0.04771 -0.04771 2.65858 R33 2.65829 0.00000 0.00000 0.00656 0.00655 2.66484 R34 2.65692 0.00000 0.00000 0.00709 0.00708 2.66400 R35 2.62254 0.00000 0.00000 -0.00937 -0.00936 2.61317 R36 2.04940 0.00000 0.00000 0.00265 0.00265 2.05205 R37 2.65733 0.00000 0.00000 -0.02899 -0.02898 2.62835 R38 2.04902 0.00000 0.00000 -0.00542 -0.00542 2.04360 R39 2.65522 0.00000 0.00000 -0.02280 -0.02279 2.63243 R40 2.62479 0.00000 0.00000 0.00685 0.00685 2.63164 R41 2.04925 0.00000 0.00000 -0.00071 -0.00071 2.04854 R42 2.04718 0.00000 0.00000 0.00421 0.00421 2.05139 R43 2.64472 0.00000 0.00000 -0.01857 -0.01857 2.62615 R44 2.64434 0.00000 0.00000 -0.01745 -0.01745 2.62689 R45 2.62515 0.00000 0.00000 -0.00157 -0.00157 2.62358 R46 2.04411 0.00000 0.00000 -0.00383 -0.00383 2.04029 R47 2.62451 0.00000 0.00000 0.00662 0.00662 2.63113 R48 2.63518 0.00000 0.00000 0.01062 0.01063 2.64581 R49 2.04802 0.00000 0.00000 0.00563 0.00563 2.05365 R50 2.62298 0.00000 0.00000 0.00446 0.00446 2.62743 R51 2.04849 0.00000 0.00000 0.00566 0.00566 2.05415 A1 1.55904 0.00000 0.00000 0.00618 0.00621 1.56526 A2 1.86217 0.00000 0.00000 0.00305 0.00305 1.86522 A3 1.90944 0.00000 0.00000 0.01005 0.01006 1.91950 A4 2.11170 0.00000 0.00000 0.00106 0.00106 2.11276 A5 2.26186 0.00000 0.00000 -0.01110 -0.01110 2.25076 A6 1.78711 0.00000 0.00000 -0.00374 -0.00375 1.78336 A7 1.78641 0.00000 0.00000 0.00128 0.00127 1.78768 A8 1.96539 0.00000 0.00000 -0.00351 -0.00355 1.96184 A9 2.01120 0.00000 0.00000 -0.00052 -0.00053 2.01067 A10 2.12173 0.00000 0.00000 0.00570 0.00570 2.12743 A11 2.15023 0.00000 0.00000 -0.00518 -0.00518 2.14505 A12 1.93061 0.00000 0.00000 -0.00708 -0.00708 1.92353 A13 2.14588 0.00000 0.00000 0.00220 0.00220 2.14808 A14 2.20665 0.00000 0.00000 0.00484 0.00484 2.21149 A15 1.97741 0.00000 0.00000 -0.00338 -0.00337 1.97403 A16 1.89397 0.00000 0.00000 -0.00616 -0.00615 1.88782 A17 1.85714 0.00000 0.00000 -0.00089 -0.00089 1.85625 A18 1.92492 0.00000 0.00000 0.00610 0.00609 1.93101 A19 1.91195 0.00000 0.00000 0.00259 0.00258 1.91453 A20 1.89580 0.00000 0.00000 0.00161 0.00159 1.89739 A21 1.91710 0.00000 0.00000 -0.00547 -0.00545 1.91165 A22 1.92330 0.00000 0.00000 -0.00577 -0.00575 1.91755 A23 1.86965 0.00000 0.00000 0.00145 0.00144 1.87109 A24 1.90681 0.00000 0.00000 0.01174 0.01174 1.91855 A25 1.91792 0.00000 0.00000 -0.00029 -0.00030 1.91762 A26 1.92887 0.00000 0.00000 -0.00203 -0.00206 1.92682 A27 1.94970 0.00000 0.00000 -0.01242 -0.01239 1.93731 A28 1.93470 0.00000 0.00000 0.00945 0.00939 1.94409 A29 1.88102 0.00000 0.00000 0.01084 0.01079 1.89182 A30 1.91056 0.00000 0.00000 -0.00345 -0.00342 1.90714 A31 1.89786 0.00000 0.00000 -0.00290 -0.00287 1.89499 A32 1.88843 0.00000 0.00000 -0.00122 -0.00130 1.88713 A33 1.92618 0.00000 0.00000 0.00244 0.00243 1.92862 A34 1.92427 0.00000 0.00000 0.00391 0.00391 1.92818 A35 1.93209 0.00000 0.00000 0.00053 0.00053 1.93262 A36 1.89587 0.00000 0.00000 -0.00291 -0.00291 1.89296 A37 1.89596 0.00000 0.00000 -0.00163 -0.00163 1.89433 A38 1.88853 0.00000 0.00000 -0.00259 -0.00259 1.88594 A39 1.98000 0.00000 0.00000 0.00956 0.00954 1.98954 A40 2.13950 0.00000 0.00000 -0.01047 -0.01047 2.12904 A41 2.16332 0.00000 0.00000 0.00078 0.00078 2.16410 A42 1.93139 0.00000 0.00000 -0.01274 -0.01276 1.91864 A43 2.10396 0.00000 0.00000 0.00571 0.00567 2.10964 A44 2.24759 0.00000 0.00000 0.00733 0.00729 2.25487 A45 1.98888 0.00000 0.00000 0.00046 0.00043 1.98931 A46 2.08789 0.00000 0.00000 0.00834 0.00833 2.09622 A47 2.20634 0.00000 0.00000 -0.00868 -0.00869 2.19765 A48 2.11549 0.00000 0.00000 -0.00054 -0.00055 2.11493 A49 2.09629 0.00000 0.00000 0.00424 0.00423 2.10052 A50 2.07141 0.00000 0.00000 -0.00368 -0.00369 2.06772 A51 2.11049 0.00000 0.00000 -0.00384 -0.00384 2.10664 A52 2.09790 0.00000 0.00000 -0.00420 -0.00420 2.09371 A53 2.07466 0.00000 0.00000 0.00805 0.00805 2.08272 A54 2.09203 0.00000 0.00000 0.00733 0.00733 2.09936 A55 2.09864 0.00000 0.00000 -0.00962 -0.00963 2.08902 A56 2.09248 0.00000 0.00000 0.00225 0.00225 2.09472 A57 2.09558 0.00000 0.00000 -0.00379 -0.00379 2.09179 A58 2.09749 0.00000 0.00000 -0.00147 -0.00147 2.09602 A59 2.09010 0.00000 0.00000 0.00524 0.00525 2.09535 A60 2.09234 0.00000 0.00000 0.00439 0.00439 2.09673 A61 2.09237 0.00000 0.00000 0.00647 0.00647 2.09884 A62 2.09847 0.00000 0.00000 -0.01086 -0.01086 2.08761 A63 2.10997 0.00000 0.00000 -0.00944 -0.00946 2.10051 A64 2.08329 0.00000 0.00000 0.00002 0.00001 2.08331 A65 2.08989 0.00000 0.00000 0.00948 0.00947 2.09936 A66 2.10446 0.00000 0.00000 0.00554 0.00554 2.11001 A67 2.13973 0.00000 0.00000 -0.00849 -0.00849 2.13124 A68 2.03893 0.00000 0.00000 0.00297 0.00297 2.04189 A69 2.09418 0.00000 0.00000 0.00494 0.00493 2.09911 A70 2.09014 0.00000 0.00000 0.00229 0.00229 2.09243 A71 2.09887 0.00000 0.00000 -0.00723 -0.00723 2.09164 A72 2.06849 0.00000 0.00000 0.00407 0.00407 2.07256 A73 2.07490 0.00000 0.00000 -0.00238 -0.00238 2.07252 A74 2.13979 0.00000 0.00000 -0.00169 -0.00169 2.13810 A75 2.06083 0.00000 0.00000 -0.00604 -0.00604 2.05480 A76 2.10124 0.00000 0.00000 0.00447 0.00447 2.10571 A77 2.12111 0.00000 0.00000 0.00156 0.00156 2.12268 A78 2.08067 0.00000 0.00000 -0.00486 -0.00486 2.07581 A79 2.12076 0.00000 0.00000 -0.00237 -0.00237 2.11839 A80 2.08176 0.00000 0.00000 0.00722 0.00722 2.08898 A81 2.08091 0.00000 0.00000 -0.00122 -0.00122 2.07970 A82 2.05030 0.00000 0.00000 -0.00346 -0.00346 2.04684 A83 2.15197 0.00000 0.00000 0.00468 0.00468 2.15665 A84 3.14099 0.00000 0.00000 -0.00511 -0.00511 3.13588 A85 3.14238 0.00000 0.00000 -0.00935 -0.00935 3.13303 D1 0.00088 0.00000 0.00000 -0.00949 -0.00957 -0.00870 D2 3.11471 0.00000 0.00000 -0.01459 -0.01465 3.10006 D3 0.00615 0.00000 0.00000 0.00987 0.00981 0.01595 D4 -3.11385 0.00000 0.00000 -0.00350 -0.00349 -3.11734 D5 1.26331 0.00000 0.00000 0.00173 0.00174 1.26506 D6 -0.83831 0.00000 0.00000 -0.00567 -0.00568 -0.84399 D7 -2.93744 0.00000 0.00000 -0.00080 -0.00080 -2.93823 D8 0.00046 0.00000 0.00000 0.00439 0.00439 0.00485 D9 3.12369 0.00000 0.00000 0.00478 0.00478 3.12848 D10 -0.00128 0.00000 0.00000 -0.00709 -0.00710 -0.00838 D11 -3.13282 0.00000 0.00000 -0.00371 -0.00373 -3.13655 D12 -3.12245 0.00000 0.00000 -0.00773 -0.00772 -3.13017 D13 0.02920 0.00000 0.00000 -0.00435 -0.00436 0.02484 D14 -1.54551 0.00000 0.00000 0.00394 0.00395 -1.54157 D15 2.59361 0.00000 0.00000 0.00289 0.00289 2.59649 D16 0.55643 0.00000 0.00000 0.00454 0.00455 0.56098 D17 1.57360 0.00000 0.00000 0.00470 0.00470 1.57830 D18 -0.57046 0.00000 0.00000 0.00365 0.00364 -0.56682 D19 -2.60764 0.00000 0.00000 0.00531 0.00530 -2.60234 D20 0.00049 0.00000 0.00000 -0.00043 -0.00041 0.00008 D21 3.13441 0.00000 0.00000 -0.00164 -0.00165 3.13276 D22 -0.00123 0.00000 0.00000 -0.00364 -0.00366 -0.00489 D23 -3.13501 0.00000 0.00000 -0.00246 -0.00247 -3.13748 D24 0.00146 0.00000 0.00000 0.00629 0.00626 0.00771 D25 3.13256 0.00000 0.00000 0.00274 0.00272 3.13528 D26 -0.00767 0.00000 0.00000 0.00635 0.00634 -0.00133 D27 -3.12107 0.00000 0.00000 0.01173 0.01174 -3.10933 D28 0.01272 0.00000 0.00000 0.00152 0.00156 0.01427 D29 -3.14135 0.00000 0.00000 0.01092 0.01102 -3.13033 D30 0.93345 0.00000 0.00000 0.00654 0.00655 0.94000 D31 3.04503 0.00000 0.00000 0.00342 0.00341 3.04844 D32 -1.11918 0.00000 0.00000 0.00820 0.00821 -1.11097 D33 3.06031 0.00000 0.00000 0.00068 0.00068 3.06099 D34 -1.11129 0.00000 0.00000 -0.00244 -0.00246 -1.11376 D35 1.00768 0.00000 0.00000 0.00234 0.00234 1.01002 D36 -1.13710 0.00000 0.00000 0.00806 0.00807 -1.12903 D37 0.97448 0.00000 0.00000 0.00494 0.00493 0.97941 D38 3.09346 0.00000 0.00000 0.00972 0.00973 3.10319 D39 -1.05927 0.00000 0.00000 0.00611 0.00609 -1.05318 D40 1.07661 0.00000 0.00000 -0.00033 -0.00038 1.07622 D41 3.14016 0.00000 0.00000 0.01011 0.01015 -3.13288 D42 3.11611 0.00000 0.00000 0.00901 0.00901 3.12512 D43 -1.03120 0.00000 0.00000 0.00257 0.00253 -1.02866 D44 1.03235 0.00000 0.00000 0.01301 0.01307 1.04542 D45 1.00379 0.00000 0.00000 0.00306 0.00305 1.00684 D46 3.13967 0.00000 0.00000 -0.00338 -0.00343 3.13624 D47 -1.07997 0.00000 0.00000 0.00706 0.00711 -1.07286 D48 -0.00995 0.00000 0.00000 0.01200 0.01200 0.00206 D49 -3.13872 0.00000 0.00000 0.00984 0.00984 -3.12889 D50 2.07197 0.00000 0.00000 0.00613 0.00614 2.07811 D51 -1.05681 0.00000 0.00000 0.00397 0.00397 -1.05284 D52 -2.10551 0.00000 0.00000 0.01927 0.01926 -2.08625 D53 1.04890 0.00000 0.00000 0.01710 0.01710 1.06599 D54 1.00987 0.00000 0.00000 -0.00104 -0.00103 1.00884 D55 3.10433 0.00000 0.00000 -0.00058 -0.00057 3.10376 D56 -1.08975 0.00000 0.00000 -0.00094 -0.00094 -1.09069 D57 -1.13977 0.00000 0.00000 -0.00216 -0.00218 -1.14196 D58 0.95469 0.00000 0.00000 -0.00171 -0.00173 0.95296 D59 3.04379 0.00000 0.00000 -0.00207 -0.00209 3.04170 D60 3.08365 0.00000 0.00000 0.00296 0.00298 3.08663 D61 -1.10507 0.00000 0.00000 0.00342 0.00344 -1.10163 D62 0.98403 0.00000 0.00000 0.00306 0.00308 0.98711 D63 2.35921 0.00000 0.00000 0.03849 0.03847 2.39767 D64 -0.81309 0.00000 0.00000 0.03296 0.03298 -0.78011 D65 -1.76548 0.00000 0.00000 0.02677 0.02673 -1.73874 D66 1.34542 0.00000 0.00000 0.02124 0.02125 1.36666 D67 0.30016 0.00000 0.00000 0.02064 0.02063 0.32079 D68 -2.87213 0.00000 0.00000 0.01511 0.01514 -2.85699 D69 -0.01178 0.00000 0.00000 -0.00860 -0.00857 -0.02035 D70 -3.13990 0.00000 0.00000 -0.01890 -0.01883 3.12446 D71 3.10595 0.00000 0.00000 0.00611 0.00610 3.11204 D72 -0.02217 0.00000 0.00000 -0.00419 -0.00417 -0.02633 D73 2.88319 0.00000 0.00000 0.02752 0.02751 2.91070 D74 -0.26052 0.00000 0.00000 0.03536 0.03536 -0.22516 D75 -0.27257 0.00000 0.00000 0.03828 0.03828 -0.23429 D76 2.86690 0.00000 0.00000 0.04612 0.04613 2.91304 D77 3.12993 0.00000 0.00000 0.00830 0.00831 3.13824 D78 -0.02946 0.00000 0.00000 0.00925 0.00925 -0.02021 D79 -0.00957 0.00000 0.00000 0.00056 0.00059 -0.00897 D80 3.11422 0.00000 0.00000 0.00151 0.00153 3.11575 D81 -3.13295 0.00000 0.00000 -0.01382 -0.01379 3.13645 D82 0.00024 0.00000 0.00000 -0.00505 -0.00506 -0.00482 D83 0.00658 0.00000 0.00000 -0.00617 -0.00614 0.00044 D84 3.13976 0.00000 0.00000 0.00260 0.00259 -3.14084 D85 0.00599 0.00000 0.00000 0.00493 0.00493 0.01092 D86 3.13860 0.00000 0.00000 0.00018 0.00018 3.13878 D87 -3.11803 0.00000 0.00000 0.00411 0.00412 -3.11391 D88 0.01458 0.00000 0.00000 -0.00063 -0.00063 0.01395 D89 3.13924 0.00000 0.00000 -0.00814 -0.00817 3.13107 D90 0.00069 0.00000 0.00000 -0.00486 -0.00488 -0.00419 D91 0.00661 0.00000 0.00000 -0.00335 -0.00335 0.00326 D92 -3.13195 0.00000 0.00000 -0.00006 -0.00006 -3.13201 D93 3.14100 0.00000 0.00000 0.00261 0.00259 -3.13959 D94 0.00276 0.00000 0.00000 0.00235 0.00234 0.00511 D95 -0.00363 0.00000 0.00000 -0.00069 -0.00071 -0.00435 D96 3.14131 0.00000 0.00000 -0.00094 -0.00096 3.14035 D97 -0.00007 0.00000 0.00000 0.00622 0.00623 0.00616 D98 -3.13322 0.00000 0.00000 -0.00253 -0.00254 -3.13576 D99 3.13816 0.00000 0.00000 0.00651 0.00650 -3.13852 D100 0.00501 0.00000 0.00000 -0.00225 -0.00226 0.00275 D101 -3.12965 0.00000 0.00000 -0.00497 -0.00499 -3.13464 D102 0.01163 0.00000 0.00000 0.00031 0.00031 0.01194 D103 -0.00015 0.00000 0.00000 -0.00301 -0.00302 -0.00317 D104 3.14112 0.00000 0.00000 0.00227 0.00229 -3.13977 D105 -0.00956 0.00000 0.00000 0.00184 0.00184 -0.00772 D106 3.13006 0.00000 0.00000 0.00142 0.00141 3.13147 D107 -3.13879 0.00000 0.00000 -0.00027 -0.00027 -3.13906 D108 0.00083 0.00000 0.00000 -0.00069 -0.00070 0.00014 D109 3.14117 0.00000 0.00000 0.00577 0.00577 -3.13624 D110 -0.00061 0.00000 0.00000 0.00404 0.00404 0.00343 D111 -0.00010 0.00000 0.00000 0.00046 0.00047 0.00037 D112 3.14130 0.00000 0.00000 -0.00127 -0.00127 3.14003 D113 -3.14109 0.00000 0.00000 -0.00292 -0.00291 3.13919 D114 0.00022 0.00000 0.00000 -0.00233 -0.00232 -0.00210 D115 0.00070 0.00000 0.00000 -0.00118 -0.00117 -0.00047 D116 -3.14118 0.00000 0.00000 -0.00059 -0.00058 3.14142 D117 -0.00002 0.00000 0.00000 -0.00251 -0.00249 -0.00252 D118 -3.14095 0.00000 0.00000 -0.00009 -0.00009 -3.14104 D119 -3.14133 0.00000 0.00000 -0.00310 -0.00309 3.13877 D120 0.00094 0.00000 0.00000 -0.00069 -0.00069 0.00025 D121 3.13890 0.00000 0.00000 0.00309 0.00309 -3.14120 D122 -0.00075 0.00000 0.00000 0.00350 0.00351 0.00275 D123 -0.00335 0.00000 0.00000 0.00073 0.00073 -0.00262 D124 3.14018 0.00000 0.00000 0.00114 0.00115 3.14133 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.326988 0.000006 NO RMS Displacement 0.070016 0.000004 NO Predicted change in Energy=-1.613927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987882 7.918058 6.663331 2 9 0 -1.973118 10.863345 2.862093 3 9 0 2.298357 9.325427 -0.130000 4 8 0 1.099063 8.412203 4.440156 5 7 0 1.179346 11.215601 5.065487 6 7 0 2.228789 10.916436 5.877879 7 7 0 2.725451 12.676064 4.526243 8 7 0 -0.486864 7.374419 6.485004 9 7 0 3.723209 4.301813 12.091931 10 6 0 3.126207 11.816597 5.516900 11 6 0 1.496309 12.258573 4.266933 12 6 0 -0.055663 10.440417 5.115139 13 6 0 -0.038767 9.198758 4.166701 14 6 0 -1.342123 8.344910 4.378467 15 6 0 -1.362153 7.124087 3.436468 16 6 0 -1.464966 7.875755 5.801260 17 6 0 -2.223205 7.190581 8.030458 18 6 0 -0.878991 6.981977 7.764474 19 6 0 2.943704 4.745939 11.351159 20 6 0 0.115512 6.395338 8.702685 21 6 0 -0.174603 6.246271 10.074620 22 6 0 0.755643 5.696076 10.937263 23 6 0 1.999478 5.292856 10.463143 24 6 0 2.311954 5.437401 9.113338 25 6 0 1.378803 5.980876 8.234015 26 6 0 0.066986 9.655580 2.717606 27 6 0 1.148367 9.281956 1.928757 28 6 0 1.235818 9.712595 0.611798 29 6 0 0.270170 10.526052 0.024934 30 6 0 -0.822183 10.911742 0.811251 31 6 0 -0.894211 10.467625 2.126820 32 1 0 4.103466 11.869513 5.982441 33 1 0 0.814337 12.673374 3.542618 34 1 0 0.939531 7.971595 5.294130 35 1 0 -2.206094 8.973083 4.152146 36 1 0 -2.788791 6.956211 8.924589 37 1 0 -1.131098 6.579619 10.465992 38 1 0 0.516944 5.591802 11.986850 39 1 0 3.280840 5.125281 8.740531 40 1 0 1.617731 6.089635 7.180689 41 1 0 1.921533 8.650442 2.339971 42 1 0 0.369023 10.845668 -1.009033 43 1 0 -1.610508 11.545395 0.412989 44 1 0 -0.883659 11.103903 4.864826 45 1 0 -0.170548 10.112333 6.147300 46 1 0 -0.480912 6.502592 3.597998 47 1 0 -2.253600 6.515217 3.617631 48 1 0 -1.375996 7.442021 2.391979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914658 0.000000 3 F 8.722061 5.437216 0.000000 4 O 4.678654 4.235172 4.812339 0.000000 5 N 5.549116 3.862261 5.640747 2.873418 0.000000 6 N 6.068019 5.172408 6.215364 3.100728 1.360445 7 N 7.736145 5.303952 5.752371 4.564325 2.194123 8 N 2.565625 5.244715 7.437887 2.788112 4.421082 9 N 9.358722 12.676425 13.290692 9.073649 10.180502 10 C 7.341320 5.827504 6.227258 4.105921 2.086920 11 C 6.685114 3.994642 5.345993 3.870707 1.351275 12 C 4.166185 2.988598 5.856287 2.429537 1.458980 13 C 4.070704 2.866106 4.892834 1.410002 2.521760 14 C 2.848039 3.006669 5.877140 2.442892 3.882096 15 C 3.699463 3.832132 5.564613 2.953679 5.084625 16 C 1.750494 4.221684 7.172446 2.952055 4.323000 17 C 1.727134 6.345371 9.570536 5.041834 6.047247 18 C 2.556596 6.347871 8.826664 4.124237 5.426312 19 C 8.198889 11.561230 12.377608 8.037795 9.191255 20 C 4.013564 7.644473 9.558585 4.817081 6.131549 21 C 4.727188 8.750575 10.942166 6.169333 7.184625 22 C 6.100630 9.967706 11.748891 7.050367 8.069847 23 C 6.797354 10.226819 11.338679 6.842328 8.055199 24 C 6.343852 9.320986 10.027773 5.670907 7.145314 25 C 5.028683 7.995713 9.054742 4.514751 6.122230 26 C 5.283932 2.375205 3.632751 2.361853 3.030438 27 C 6.433114 3.621543 2.358569 2.658199 3.684971 28 C 7.594804 4.084767 1.352462 4.045497 4.700804 29 C 7.841227 3.632572 2.362001 4.964837 5.168100 30 C 6.920927 2.352222 3.624930 4.807061 4.711367 31 C 5.609250 1.364281 4.073124 3.680955 3.673537 32 H 8.146460 6.904623 6.862414 4.833019 3.133510 33 H 6.841692 3.392525 5.186442 4.363969 2.139500 34 H 4.159585 4.770802 5.753299 0.974093 3.260884 35 H 2.833782 2.300348 6.225029 3.364759 4.162245 36 H 2.465376 7.258434 10.652597 6.111093 6.984353 37 H 4.438389 8.768043 11.470643 6.681518 7.483044 38 H 6.784919 10.828239 12.803571 8.077507 8.942660 39 H 7.170163 9.751179 9.863712 5.835857 7.417158 40 H 4.982215 7.371077 8.023701 3.629581 5.562535 41 H 6.582566 4.509752 2.588118 2.268037 3.815667 42 H 8.871577 4.524550 2.608863 6.012352 6.139484 43 H 7.356732 2.568033 4.527949 5.777261 5.434868 44 H 4.220424 2.292537 6.183566 3.369983 2.075749 45 H 3.608116 3.821761 6.791112 2.723362 2.051764 46 H 4.205319 4.667376 5.439733 2.617664 5.207920 47 H 3.432699 4.422185 6.531640 3.938966 5.997918 48 H 4.590123 3.504714 4.838229 3.355921 5.283685 6 7 8 9 10 6 N 0.000000 7 N 2.273738 0.000000 8 N 4.504360 6.501012 0.000000 9 N 9.197879 11.329750 7.655276 0.000000 10 C 1.321345 1.371383 5.807276 10.002970 0.000000 11 C 2.221037 1.323757 5.719071 11.379794 2.101030 12 C 2.455013 3.616561 3.385677 10.031848 3.489925 13 C 3.319693 4.456661 2.983879 10.046980 4.323561 14 C 4.648913 5.943559 2.472007 10.074807 5.771881 15 C 5.765177 6.980012 3.181568 10.428000 6.818594 16 C 4.784918 6.498326 1.294422 8.902964 6.057224 17 C 6.191594 8.176750 2.331759 7.758890 7.505611 18 C 5.357005 7.476682 1.394566 6.862245 6.668339 19 C 8.279066 10.464893 6.508238 1.163451 9.168756 20 C 5.734614 7.981352 2.497912 5.374506 6.971625 21 C 6.723048 8.974243 3.775654 4.800354 7.918124 22 C 7.417526 9.679956 4.917648 3.476158 8.512384 23 C 7.259607 9.501873 5.132289 2.570285 8.264020 24 C 6.363564 8.579666 4.300415 3.486146 7.368278 25 C 5.534764 7.770880 2.912338 4.816535 6.670215 26 C 4.031188 4.411568 4.438889 11.397752 4.675989 27 C 4.408446 4.555666 5.203082 11.606969 4.817782 28 C 5.492434 5.130695 6.552042 12.932793 5.662192 29 C 6.184299 5.559922 7.227614 14.009891 6.323302 30 C 5.914320 5.431364 6.694518 13.842164 6.209000 31 C 4.901531 4.872000 5.359816 12.595287 5.429192 32 H 2.105636 2.161010 6.444344 9.733475 1.083773 33 H 3.246683 2.149391 6.199168 12.314030 3.158575 34 H 3.267268 5.090304 1.951769 8.211349 4.428907 35 H 5.140327 6.178361 3.309639 10.955254 6.195285 36 H 7.081097 9.081246 3.380138 7.712589 8.379910 37 H 7.151756 9.344530 4.110353 5.603247 8.369235 38 H 8.282612 10.522591 5.869894 3.457637 9.349683 39 H 6.545156 8.665045 4.933723 3.479321 7.428958 40 H 5.036737 7.187084 2.562025 5.634682 6.151568 41 H 4.212591 4.650988 4.960838 10.828543 4.644206 42 H 7.133954 6.288273 8.303175 15.023577 7.150704 43 H 6.708265 6.082583 7.451778 14.741632 6.968495 44 H 3.278529 3.951203 4.085520 10.941788 4.124580 45 H 2.544797 4.193728 2.776738 9.179441 3.764374 46 H 5.658830 7.018130 3.015779 9.729592 6.703144 47 H 6.676171 7.973240 3.475833 10.603545 7.788079 48 H 6.100618 6.983707 4.189032 11.399644 7.012267 11 12 13 14 15 11 C 0.000000 12 C 2.536486 0.000000 13 C 3.424759 1.562542 0.000000 14 C 4.835896 2.566868 1.572462 0.000000 15 C 5.934932 3.939911 2.566875 1.542133 0.000000 16 C 5.507486 3.005726 2.540898 1.503175 2.483509 17 C 7.326898 4.874295 4.871670 3.930117 4.674461 18 C 6.761457 4.433695 4.308604 3.679282 4.357210 19 C 10.426930 8.961653 8.963212 8.940880 9.318709 20 C 7.480643 5.409478 5.334615 4.962296 5.517935 21 C 8.524609 6.496265 6.605993 6.181710 6.800434 22 C 9.386599 7.554080 7.664227 7.377990 7.923775 23 C 9.336349 7.702087 7.684771 7.583179 8.001759 24 C 8.407218 6.827985 6.644014 6.650180 6.969278 25 C 7.427047 5.627841 5.376553 5.278005 5.642361 26 C 3.349470 2.525703 1.523071 2.542027 2.994604 27 C 3.801101 3.597881 2.534679 3.616859 3.637623 28 C 4.462047 4.741068 3.811289 4.764886 4.629102 29 C 4.743374 5.101342 4.360204 5.129339 5.086886 30 C 4.373911 4.396948 3.847999 4.425381 4.640006 31 C 3.674529 3.103861 2.550083 3.126733 3.621242 32 H 3.145092 4.482509 5.252423 6.682065 7.672942 33 H 1.077858 2.866325 3.631835 4.907603 5.961792 34 H 4.443345 2.667870 1.932380 2.486714 3.076837 35 H 4.951303 2.775748 2.179093 1.091911 2.154813 36 H 8.256566 5.841369 5.935415 4.968758 5.673002 37 H 8.808071 6.685353 6.908990 6.341824 7.054363 38 H 10.247053 8.429553 8.629813 8.302001 8.887516 39 H 8.607060 7.247510 6.966558 7.124984 7.327053 40 H 6.823526 5.098633 4.636244 4.658267 4.895814 41 H 4.112493 3.849009 2.735026 3.860086 3.783472 42 H 5.576996 6.152241 5.446726 6.181179 6.050588 43 H 5.001381 5.074321 4.697598 5.102956 5.362002 44 H 2.712008 1.090159 2.197908 2.838798 4.255361 45 H 3.304623 1.089125 2.185122 2.761365 4.206917 46 H 6.122759 4.241346 2.790739 2.178291 1.090383 47 H 6.889815 4.741377 3.522549 2.181156 1.094633 48 H 5.913101 4.260195 2.832657 2.182314 1.091893 16 17 18 19 20 16 C 0.000000 17 C 2.452288 0.000000 18 C 2.235266 1.386064 0.000000 19 C 7.748129 6.610618 5.698875 0.000000 20 C 3.620471 2.560057 1.487757 4.211129 0.000000 21 C 4.752038 3.044189 2.524718 3.688413 1.410175 22 C 6.005051 4.422284 3.793700 2.421091 2.427360 23 C 6.356642 5.229758 4.292031 1.406859 2.804284 24 C 5.583956 4.981359 3.793057 2.425916 2.431181 25 C 4.194745 3.805165 2.514021 3.700077 1.409728 26 C 3.876025 6.288687 5.789119 10.340131 6.815622 27 C 4.878851 7.278193 6.592091 10.610388 7.435418 28 C 6.131780 8.565157 7.942887 11.954849 8.815993 29 C 6.587922 9.023896 8.589617 12.993878 9.611976 30 C 5.876272 8.241775 7.987089 12.778447 9.140673 31 C 4.532666 6.881729 6.628206 11.513284 7.800324 32 H 6.854952 8.131023 7.203369 8.995192 7.298637 33 H 5.771814 7.708981 7.285838 11.329243 8.156493 34 H 2.459262 4.254453 3.223191 7.149067 3.844716 35 H 2.114941 4.268362 4.332969 9.808922 5.722065 36 H 3.514720 1.083645 2.234696 6.605682 2.966276 37 H 4.852954 2.738210 2.742927 4.555207 2.167313 38 H 6.885197 5.071247 4.659365 2.647405 3.404785 39 H 6.223110 5.921501 4.658777 2.659500 3.410833 40 H 3.820481 4.084970 2.714903 4.577831 2.160229 41 H 4.903982 7.189693 6.328660 9.873778 6.987942 42 H 7.652711 10.089188 9.667475 14.021770 10.685840 43 H 6.520806 8.795774 8.683561 13.660784 9.910666 44 H 3.411124 5.208618 5.039668 9.856213 6.156143 45 H 2.607210 4.036870 3.593922 8.097957 4.519721 46 H 2.776383 4.812029 4.212814 8.655942 5.140531 47 H 2.690955 4.464313 4.393600 9.484185 5.611135 48 H 3.437912 5.707314 5.415012 10.305124 6.568497 21 22 23 24 25 21 C 0.000000 22 C 1.382832 0.000000 23 C 2.405531 1.390863 0.000000 24 C 2.785911 2.411580 1.393021 0.000000 25 C 2.423082 2.788725 2.414047 1.392604 0.000000 26 C 8.112176 9.149572 9.097320 7.983628 6.756854 27 C 8.793220 9.703914 9.459020 8.231206 7.120850 28 C 10.175936 11.089554 10.824337 9.576614 8.487895 29 C 10.932088 11.943336 11.803943 10.614252 9.448635 30 C 10.392112 11.499080 11.519231 10.426691 9.179064 31 C 9.028023 10.154487 10.229661 9.186626 7.911722 32 H 8.165087 8.594736 8.231395 7.374557 6.868000 33 H 9.216979 10.166952 10.186770 9.253923 8.192519 34 H 5.202991 6.087425 5.917586 4.784562 3.577547 35 H 6.829214 8.096201 8.429686 7.584672 6.202132 36 H 2.942883 4.266358 5.297303 5.325412 4.335551 37 H 1.085898 2.136010 3.384712 3.871556 3.411717 38 H 2.136162 1.081427 2.146849 3.391603 3.870135 39 H 3.869948 3.395299 2.153453 1.084040 2.146240 40 H 3.407614 3.874265 3.399278 2.154643 1.085547 41 H 8.366518 9.165206 8.790073 7.506968 6.493143 42 H 12.012383 13.014675 12.849239 11.639877 10.493798 43 H 11.112590 12.270841 12.374645 11.330904 10.053273 44 H 7.158303 8.294962 8.568659 7.769881 6.535716 45 H 5.510926 6.580646 6.823700 6.067553 4.880964 46 H 6.488926 7.486277 7.399055 6.273254 5.022289 47 H 6.788760 7.956353 8.151311 7.225564 5.898379 48 H 7.867410 8.978535 9.008687 7.924403 6.622179 26 27 28 29 30 26 C 0.000000 27 C 1.389698 0.000000 28 C 2.409117 1.388337 0.000000 29 C 2.837162 2.437939 1.392336 0.000000 30 C 2.450052 2.790715 2.390210 1.400102 0.000000 31 C 1.390088 2.370055 2.720732 2.403564 1.390378 32 H 5.643919 5.644503 6.459064 7.210474 7.205592 33 H 3.216560 3.770654 4.187309 4.157067 3.638944 34 H 3.199315 3.617512 5.004308 5.893872 5.643076 35 H 2.773192 4.036244 4.992764 5.057417 4.103070 36 H 7.346338 8.357749 9.638341 10.065032 9.237967 37 H 8.422257 9.240290 10.607684 11.249603 10.586630 38 H 10.130925 10.732248 12.119798 12.941992 12.449459 39 H 8.193174 8.259882 9.555201 10.686164 10.639146 40 H 5.919450 6.163928 7.511460 8.526579 8.353182 41 H 2.142955 1.079673 2.141251 3.406510 3.870199 42 H 3.923694 3.418067 2.159232 1.086745 2.176412 43 H 3.420036 3.877125 3.391202 2.174074 1.087007 44 H 2.758971 4.008630 4.951380 5.008971 4.058593 45 H 3.468118 4.497239 5.725332 6.152134 5.434805 46 H 3.319128 3.628467 4.708361 5.433152 5.227143 47 H 4.007124 4.698991 5.606630 5.946737 5.408711 48 H 2.662344 3.157902 3.891802 4.221849 3.852840 31 32 33 34 35 31 C 0.000000 32 H 6.465901 0.000000 33 H 3.128729 4.173404 0.000000 34 H 4.429969 5.067349 5.018983 0.000000 35 H 2.838422 7.179821 4.815255 3.493145 0.000000 36 H 7.882203 8.961025 8.639103 5.302039 5.213782 37 H 9.204048 8.688260 9.426117 5.742234 6.837320 38 H 11.089869 9.398176 11.024616 7.115792 8.957153 39 H 9.471688 7.332696 9.490819 5.045881 8.121903 40 H 7.142706 6.404816 7.564828 2.749697 5.666391 41 H 3.357975 5.328305 4.342375 3.186255 4.519445 42 H 3.401801 7.992186 4.925072 6.950946 6.064286 43 H 2.147530 7.985822 4.116648 6.565081 4.577423 44 H 2.810985 5.167847 2.663581 3.649614 2.607132 45 H 4.100509 4.624074 3.783292 2.557916 3.069523 46 H 4.249313 7.450230 6.305496 2.655653 3.063766 47 H 4.437565 8.641360 6.880462 3.889444 2.515765 48 H 3.075176 7.906871 5.786932 3.750280 2.476167 36 37 38 39 40 36 H 0.000000 37 H 2.294709 0.000000 38 H 4.708177 2.450476 0.000000 39 H 6.342444 4.955553 4.288980 0.000000 40 H 4.817632 4.311538 4.955679 2.475685 0.000000 41 H 8.271322 8.924073 10.217163 7.432473 5.484759 42 H 11.125489 12.333926 14.018486 11.672854 9.552522 43 H 9.741473 11.222818 13.188085 11.597030 9.273005 44 H 6.108564 7.204404 9.114174 8.252761 6.063255 45 H 4.952740 5.661610 7.416751 6.596031 4.521940 46 H 5.822770 6.899132 8.496946 6.518697 4.172591 47 H 5.352075 6.940043 8.864109 7.668511 5.278609 48 H 6.701268 8.123632 9.953295 8.207163 5.807160 41 42 43 44 45 41 H 0.000000 42 H 4.294780 0.000000 43 H 4.956746 2.535805 0.000000 44 H 4.501496 6.011498 4.532337 0.000000 45 H 4.583632 7.214015 6.083541 1.771010 0.000000 46 H 3.459427 6.388226 6.070431 4.789480 4.430067 47 H 4.860385 6.858351 5.998833 4.948563 4.865961 48 H 3.512362 5.118280 4.561697 4.445981 4.762994 46 47 48 46 H 0.000000 47 H 1.772842 0.000000 48 H 1.771492 1.769570 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): 0.2287719 0.0715072 0.0645488 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 3106.8118267122 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16656.chk" B after Tr= -0.022747 -0.027532 0.037041 Rot= 0.999999 0.001185 -0.000304 0.000417 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2940 907. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2974 2756. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -1795.43925823 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003180281 -0.000540064 0.001103806 2 9 -0.000851765 0.000358024 -0.000051282 3 9 0.000033211 -0.000089126 0.000662620 4 8 0.003503170 -0.000272710 -0.002619612 5 7 -0.007159028 -0.003978044 -0.001087720 6 7 -0.001674544 0.000440136 -0.000540849 7 7 0.003882196 -0.002057074 0.002657992 8 7 0.006290568 -0.007908282 0.014888152 9 7 0.001569404 -0.001229614 0.001311456 10 6 0.002637916 0.006095803 -0.003852115 11 6 0.003053870 -0.001801171 0.004564002 12 6 0.001906938 0.001641333 0.000165695 13 6 0.000015070 0.000591977 0.003942383 14 6 -0.001162600 0.000013026 -0.003637418 15 6 -0.002457567 -0.001550556 -0.000946844 16 6 -0.007311218 0.004650573 -0.003932387 17 6 0.011686538 -0.000762409 -0.003071724 18 6 -0.003383119 -0.001266909 0.005330481 19 6 0.012282811 -0.006601706 0.011562471 20 6 -0.002641992 0.002352395 -0.005104542 21 6 -0.003525101 0.002494774 -0.006418744 22 6 -0.011430232 0.003741581 0.005826977 23 6 -0.001555520 0.001449908 -0.005935593 24 6 0.000380802 0.002421868 -0.014817223 25 6 -0.002633355 0.001127254 0.002124830 26 6 -0.001577978 0.000000265 0.003576408 27 6 0.006691696 -0.002612747 -0.004990998 28 6 -0.002470007 0.002620519 -0.003141817 29 6 -0.001740020 0.000129637 0.002786791 30 6 0.002890023 -0.001107397 -0.002402599 31 6 -0.005879319 0.005945635 -0.006021720 32 1 -0.001533913 -0.000225915 -0.000600042 33 1 -0.001145832 0.000808040 -0.001114997 34 1 -0.000515985 -0.001176501 0.002919452 35 1 0.000209424 0.000887674 -0.000367329 36 1 0.001800870 0.000594097 -0.002363105 37 1 0.001116278 -0.000587380 0.000133448 38 1 -0.000069195 -0.000445468 0.002235326 39 1 0.000503367 -0.000347420 0.000509706 40 1 0.000144637 -0.000516049 0.001708430 41 1 0.001063354 -0.000871411 0.000872332 42 1 -0.000098676 -0.000671619 0.002077540 43 1 0.001362530 -0.001308827 0.001247109 44 1 -0.000265668 -0.000415017 0.000056855 45 1 -0.000241443 -0.000440904 0.000579468 46 1 0.000971688 -0.000423186 0.000342916 47 1 0.000594959 0.000774542 0.000060189 48 1 -0.000086961 0.000068446 -0.000228176 ------------------------------------------------------------------- Cartesian Forces: Max 0.014888152 RMS 0.003781734 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 0.020468068 RMS 0.002621775 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 -- RFO/linear search 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 27 26 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.06854219 RMS(Int)= 0.00119860 Iteration 2 RMS(Cart)= 0.00285691 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 4 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 3.30795 0.00033 0.00515 0.00000 0.00515 3.31310 R2 3.26381 0.00110 -0.00036 0.00000 -0.00036 3.26345 R3 2.57812 0.00075 0.00006 0.00000 0.00006 2.57818 R4 2.55578 -0.00031 -0.00012 0.00000 -0.00012 2.55567 R5 2.66452 0.00328 0.00627 0.00000 0.00627 2.67078 R6 1.84077 0.00318 0.00750 0.00000 0.00750 1.84826 R7 2.57087 -0.00010 0.00250 0.00000 0.00250 2.57337 R8 2.55354 0.00028 -0.00022 0.00000 -0.00022 2.55332 R9 2.75707 -0.00202 -0.00949 0.00000 -0.00949 2.74759 R10 2.49698 0.00355 0.00685 0.00000 0.00685 2.50383 R11 2.59154 -0.00586 -0.01453 0.00000 -0.01453 2.57701 R12 2.50154 0.00213 0.00294 0.00000 0.00294 2.50448 R13 2.44610 0.01206 0.02161 0.00000 0.02161 2.46771 R14 2.63535 -0.00701 -0.01556 0.00000 -0.01556 2.61978 R15 2.19860 0.00236 0.00133 0.00000 0.00133 2.19994 R16 2.04803 -0.00165 -0.00423 0.00000 -0.00423 2.04381 R17 2.03686 0.00179 0.00505 0.00000 0.00505 2.04190 R18 2.95278 0.00056 0.00084 0.00000 0.00084 2.95362 R19 2.06010 -0.00006 0.00066 0.00000 0.00066 2.06076 R20 2.05815 0.00071 0.00197 0.00000 0.00197 2.06012 R21 2.97152 0.00247 0.00775 0.00000 0.00775 2.97927 R22 2.87819 0.00580 0.01681 0.00000 0.01681 2.89499 R23 2.91421 0.00138 0.00167 0.00000 0.00167 2.91587 R24 2.84059 0.00525 0.01454 0.00000 0.01454 2.85513 R25 2.06341 0.00042 0.00121 0.00000 0.00121 2.06463 R26 2.06052 0.00108 0.00330 0.00000 0.00330 2.06383 R27 2.06856 -0.00091 -0.00297 0.00000 -0.00297 2.06559 R28 2.06338 0.00024 0.00080 0.00000 0.00080 2.06418 R29 2.61928 -0.01098 -0.02435 0.00000 -0.02435 2.59494 R30 2.04779 -0.00302 -0.00731 0.00000 -0.00731 2.04048 R31 2.81145 -0.00977 -0.02641 0.00000 -0.02641 2.78505 R32 2.65858 0.02047 0.04771 0.00000 0.04771 2.70629 R33 2.66484 -0.00195 -0.00655 0.00000 -0.00655 2.65829 R34 2.66400 -0.00256 -0.00708 0.00000 -0.00708 2.65692 R35 2.61317 0.00421 0.00936 0.00000 0.00936 2.62254 R36 2.05205 -0.00111 -0.00265 0.00000 -0.00265 2.04940 R37 2.62835 0.01439 0.02898 0.00000 0.02898 2.65733 R38 2.04360 0.00223 0.00542 0.00000 0.00542 2.04902 R39 2.63243 0.01086 0.02279 0.00000 0.02279 2.65522 R40 2.63164 -0.00227 -0.00685 0.00000 -0.00685 2.62479 R41 2.04854 0.00037 0.00071 0.00000 0.00071 2.04925 R42 2.05139 -0.00168 -0.00421 0.00000 -0.00421 2.04718 R43 2.62615 0.00814 0.01857 0.00000 0.01857 2.64472 R44 2.62689 0.00844 0.01745 0.00000 0.01745 2.64434 R45 2.62358 0.00055 0.00157 0.00000 0.00157 2.62515 R46 2.04029 0.00160 0.00383 0.00000 0.00383 2.04411 R47 2.63113 -0.00250 -0.00662 0.00000 -0.00662 2.62451 R48 2.64581 -0.00404 -0.01063 0.00000 -0.01063 2.63518 R49 2.05365 -0.00218 -0.00563 0.00000 -0.00563 2.04802 R50 2.62743 -0.00188 -0.00446 0.00000 -0.00446 2.62298 R51 2.05415 -0.00221 -0.00566 0.00000 -0.00566 2.04849 A1 1.56526 -0.00244 -0.00621 0.00000 -0.00621 1.55904 A2 1.86522 -0.00022 -0.00305 0.00000 -0.00305 1.86217 A3 1.91950 -0.00417 -0.01006 0.00000 -0.01006 1.90945 A4 2.11276 0.00129 -0.00106 0.00000 -0.00106 2.11170 A5 2.25076 0.00288 0.01110 0.00000 0.01110 2.26186 A6 1.78336 0.00213 0.00375 0.00000 0.00375 1.78711 A7 1.78768 -0.00068 -0.00127 0.00000 -0.00127 1.78641 A8 1.96184 0.00045 0.00355 0.00000 0.00355 1.96539 A9 2.01067 -0.00017 0.00053 0.00000 0.00053 2.01120 A10 2.12743 -0.00010 -0.00570 0.00000 -0.00570 2.12173 A11 2.14505 0.00028 0.00518 0.00000 0.00518 2.15023 A12 1.92353 0.00289 0.00708 0.00000 0.00708 1.93061 A13 2.14808 -0.00139 -0.00220 0.00000 -0.00220 2.14588 A14 2.21149 -0.00149 -0.00484 0.00000 -0.00484 2.20665 A15 1.97403 0.00067 0.00337 0.00000 0.00337 1.97741 A16 1.88782 0.00017 0.00615 0.00000 0.00615 1.89397 A17 1.85625 -0.00010 0.00089 0.00000 0.00089 1.85714 A18 1.93101 -0.00043 -0.00609 0.00000 -0.00609 1.92492 A19 1.91453 -0.00037 -0.00258 0.00000 -0.00258 1.91195 A20 1.89739 0.00007 -0.00159 0.00000 -0.00159 1.89580 A21 1.91165 0.00025 0.00545 0.00000 0.00545 1.91710 A22 1.91755 0.00096 0.00575 0.00000 0.00575 1.92330 A23 1.87109 -0.00071 -0.00144 0.00000 -0.00144 1.86965 A24 1.91855 -0.00185 -0.01174 0.00000 -0.01174 1.90681 A25 1.91762 0.00083 0.00030 0.00000 0.00030 1.91792 A26 1.92682 0.00057 0.00206 0.00000 0.00206 1.92887 A27 1.93731 0.00206 0.01239 0.00000 0.01239 1.94970 A28 1.94409 -0.00094 -0.00939 0.00000 -0.00939 1.93470 A29 1.89182 -0.00097 -0.01079 0.00000 -0.01079 1.88102 A30 1.90714 -0.00039 0.00342 0.00000 0.00342 1.91056 A31 1.89499 -0.00035 0.00287 0.00000 0.00287 1.89786 A32 1.88713 0.00057 0.00130 0.00000 0.00130 1.88843 A33 1.92862 -0.00031 -0.00243 0.00000 -0.00243 1.92618 A34 1.92818 -0.00049 -0.00391 0.00000 -0.00391 1.92427 A35 1.93262 0.00016 -0.00053 0.00000 -0.00053 1.93209 A36 1.89296 0.00037 0.00291 0.00000 0.00291 1.89587 A37 1.89433 0.00015 0.00163 0.00000 0.00163 1.89596 A38 1.88594 0.00014 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2.09179 0.00211 0.00379 0.00000 0.00379 2.09558 A58 2.09602 0.00148 0.00147 0.00000 0.00147 2.09749 A59 2.09535 -0.00358 -0.00525 0.00000 -0.00525 2.09010 A60 2.09673 -0.00076 -0.00439 0.00000 -0.00439 2.09234 A61 2.09884 -0.00034 -0.00647 0.00000 -0.00647 2.09237 A62 2.08761 0.00110 0.01086 0.00000 0.01086 2.09847 A63 2.10051 0.00295 0.00946 0.00000 0.00946 2.10997 A64 2.08331 -0.00085 -0.00001 0.00000 -0.00001 2.08329 A65 2.09936 -0.00211 -0.00947 0.00000 -0.00947 2.08989 A66 2.11001 -0.00096 -0.00554 0.00000 -0.00554 2.10447 A67 2.13124 0.00317 0.00849 0.00000 0.00849 2.13973 A68 2.04189 -0.00222 -0.00297 0.00000 -0.00297 2.03893 A69 2.09911 -0.00150 -0.00493 0.00000 -0.00493 2.09418 A70 2.09243 0.00048 -0.00229 0.00000 -0.00229 2.09014 A71 2.09164 0.00102 0.00723 0.00000 0.00723 2.09887 A72 2.07256 -0.00112 -0.00407 0.00000 -0.00407 2.06849 A73 2.07252 0.00035 0.00238 0.00000 0.00238 2.07490 A74 2.13810 0.00077 0.00169 0.00000 0.00169 2.13979 A75 2.05480 0.00247 0.00604 0.00000 0.00604 2.06083 A76 2.10571 -0.00134 -0.00447 0.00000 -0.00447 2.10124 A77 2.12268 -0.00113 -0.00156 0.00000 -0.00156 2.12111 A78 2.07581 0.00180 0.00486 0.00000 0.00486 2.08067 A79 2.11839 -0.00039 0.00237 0.00000 0.00237 2.12076 A80 2.08898 -0.00141 -0.00722 0.00000 -0.00722 2.08176 A81 2.07970 0.00133 0.00122 0.00000 0.00122 2.08091 A82 2.04684 -0.00001 0.00346 0.00000 0.00346 2.05030 A83 2.15665 -0.00133 -0.00468 0.00000 -0.00468 2.15197 A84 3.13588 0.00038 0.00511 0.00000 0.00511 3.14099 A85 3.13303 0.00060 0.00935 0.00000 0.00935 3.14238 D1 -0.00870 0.00051 0.00957 0.00000 0.00957 0.00088 D2 3.10006 0.00043 0.01465 0.00000 0.01465 3.11471 D3 0.01595 -0.00047 -0.00981 0.00000 -0.00981 0.00615 D4 -3.11734 -0.00004 0.00349 0.00000 0.00349 -3.11385 D5 1.26506 -0.00090 -0.00174 0.00000 -0.00174 1.26331 D6 -0.84399 0.00062 0.00568 0.00000 0.00568 -0.83831 D7 -2.93823 -0.00019 0.00080 0.00000 0.00080 -2.93744 D8 0.00485 -0.00029 -0.00439 0.00000 -0.00439 0.00046 D9 3.12848 -0.00010 -0.00478 0.00000 -0.00478 3.12369 D10 -0.00838 0.00049 0.00710 0.00000 0.00710 -0.00128 D11 -3.13655 0.00016 0.00373 0.00000 0.00373 -3.13282 D12 -3.13017 0.00031 0.00772 0.00000 0.00772 -3.12245 D13 0.02484 -0.00002 0.00436 0.00000 0.00436 0.02920 D14 -1.54157 -0.00003 -0.00395 0.00000 -0.00395 -1.54551 D15 2.59649 -0.00005 -0.00289 0.00000 -0.00289 2.59361 D16 0.56098 -0.00016 -0.00455 0.00000 -0.00455 0.55643 D17 1.57830 0.00011 -0.00470 0.00000 -0.00470 1.57360 D18 -0.56682 0.00009 -0.00364 0.00000 -0.00364 -0.57046 D19 -2.60234 -0.00002 -0.00530 0.00000 -0.00530 -2.60764 D20 0.00008 0.00000 0.00041 0.00000 0.00041 0.00049 D21 3.13276 0.00014 0.00165 0.00000 0.00165 3.13441 D22 -0.00489 0.00028 0.00366 0.00000 0.00366 -0.00123 D23 -3.13748 0.00014 0.00247 0.00000 0.00247 -3.13501 D24 0.00771 -0.00043 -0.00626 0.00000 -0.00626 0.00146 D25 3.13528 -0.00008 -0.00272 0.00000 -0.00272 3.13256 D26 -0.00133 -0.00030 -0.00634 0.00000 -0.00634 -0.00767 D27 -3.10933 -0.00019 -0.01174 0.00000 -0.01174 -3.12107 D28 0.01427 -0.00010 -0.00156 0.00000 -0.00156 0.01272 D29 -3.13033 -0.00026 -0.01102 0.00000 -0.01102 -3.14135 D30 0.94000 -0.00027 -0.00655 0.00000 -0.00655 0.93345 D31 3.04844 -0.00009 -0.00341 0.00000 -0.00341 3.04503 D32 -1.11097 -0.00004 -0.00821 0.00000 -0.00821 -1.11918 D33 3.06099 0.00011 -0.00068 0.00000 -0.00068 3.06031 D34 -1.11376 0.00028 0.00246 0.00000 0.00246 -1.11129 D35 1.01002 0.00033 -0.00234 0.00000 -0.00234 1.00768 D36 -1.12903 -0.00032 -0.00807 0.00000 -0.00807 -1.13710 D37 0.97941 -0.00014 -0.00493 0.00000 -0.00493 0.97448 D38 3.10319 -0.00009 -0.00973 0.00000 -0.00973 3.09346 D39 -1.05318 -0.00013 -0.00609 0.00000 -0.00609 -1.05927 D40 1.07622 0.00017 0.00038 0.00000 0.00038 1.07661 D41 -3.13288 -0.00031 -0.01015 0.00000 -0.01015 3.14016 D42 3.12512 0.00013 -0.00901 0.00000 -0.00901 3.11611 D43 -1.02866 0.00042 -0.00253 0.00000 -0.00253 -1.03120 D44 1.04542 -0.00006 -0.01307 0.00000 -0.01307 1.03235 D45 1.00684 -0.00006 -0.00305 0.00000 -0.00305 1.00379 D46 3.13624 0.00023 0.00342 0.00000 0.00342 3.13967 D47 -1.07286 -0.00025 -0.00711 0.00000 -0.00711 -1.07997 D48 0.00206 0.00005 -0.01200 0.00000 -0.01200 -0.00995 D49 -3.12889 0.00004 -0.00984 0.00000 -0.00984 -3.13872 D50 2.07811 0.00040 -0.00614 0.00000 -0.00614 2.07197 D51 -1.05284 0.00038 -0.00397 0.00000 -0.00397 -1.05681 D52 -2.08625 -0.00100 -0.01926 0.00000 -0.01926 -2.10551 D53 1.06599 -0.00101 -0.01709 0.00000 -0.01709 1.04890 D54 1.00884 0.00008 0.00103 0.00000 0.00103 1.00987 D55 3.10376 0.00002 0.00057 0.00000 0.00057 3.10433 D56 -1.09069 -0.00001 0.00094 0.00000 0.00094 -1.08975 D57 -1.14196 0.00015 0.00218 0.00000 0.00218 -1.13977 D58 0.95296 0.00010 0.00173 0.00000 0.00173 0.95469 D59 3.04170 0.00006 0.00209 0.00000 0.00209 3.04379 D60 3.08663 -0.00011 -0.00298 0.00000 -0.00298 3.08365 D61 -1.10163 -0.00016 -0.00344 0.00000 -0.00344 -1.10507 D62 0.98711 -0.00020 -0.00308 0.00000 -0.00308 0.98403 D63 2.39767 -0.00112 -0.03847 0.00000 -0.03847 2.35921 D64 -0.78011 -0.00133 -0.03298 0.00000 -0.03298 -0.81309 D65 -1.73874 0.00059 -0.02673 0.00000 -0.02673 -1.76548 D66 1.36666 0.00038 -0.02125 0.00000 -0.02125 1.34542 D67 0.32079 0.00028 -0.02063 0.00000 -0.02063 0.30016 D68 -2.85699 0.00007 -0.01514 0.00000 -0.01514 -2.87213 D69 -0.02035 0.00041 0.00857 0.00000 0.00857 -0.01179 D70 3.12446 0.00058 0.01883 0.00000 0.01883 -3.13990 D71 3.11204 -0.00006 -0.00610 0.00000 -0.00610 3.10595 D72 -0.02633 0.00011 0.00417 0.00000 0.00417 -0.02217 D73 2.91070 0.00012 -0.02751 0.00000 -0.02751 2.88319 D74 -0.22516 -0.00004 -0.03536 0.00000 -0.03536 -0.26052 D75 -0.23429 -0.00006 -0.03828 0.00000 -0.03828 -0.27257 D76 2.91304 -0.00022 -0.04613 0.00000 -0.04613 2.86690 D77 3.13824 -0.00014 -0.00831 0.00000 -0.00831 3.12993 D78 -0.02021 -0.00011 -0.00925 0.00000 -0.00925 -0.02946 D79 -0.00897 0.00001 -0.00059 0.00000 -0.00059 -0.00957 D80 3.11575 0.00004 -0.00153 0.00000 -0.00153 3.11422 D81 3.13645 0.00027 0.01379 0.00000 0.01379 -3.13295 D82 -0.00482 0.00005 0.00506 0.00000 0.00506 0.00024 D83 0.00044 0.00012 0.00614 0.00000 0.00614 0.00658 D84 -3.14084 -0.00010 -0.00259 0.00000 -0.00259 3.13976 D85 0.01092 -0.00015 -0.00493 0.00000 -0.00493 0.00599 D86 3.13878 0.00002 -0.00018 0.00000 -0.00018 3.13860 D87 -3.11391 -0.00019 -0.00412 0.00000 -0.00412 -3.11803 D88 0.01395 -0.00002 0.00063 0.00000 0.00063 0.01458 D89 3.13107 0.00020 0.00817 0.00000 0.00817 3.13924 D90 -0.00419 0.00011 0.00488 0.00000 0.00488 0.00069 D91 0.00326 0.00002 0.00335 0.00000 0.00335 0.00661 D92 -3.13201 -0.00007 0.00006 0.00000 0.00006 -3.13195 D93 -3.13959 -0.00003 -0.00259 0.00000 -0.00259 3.14100 D94 0.00511 -0.00004 -0.00234 0.00000 -0.00234 0.00276 D95 -0.00435 0.00006 0.00071 0.00000 0.00071 -0.00363 D96 3.14035 0.00005 0.00096 0.00000 0.00096 3.14131 D97 0.00616 -0.00016 -0.00623 0.00000 -0.00623 -0.00007 D98 -3.13576 0.00007 0.00254 0.00000 0.00254 -3.13322 D99 -3.13852 -0.00015 -0.00650 0.00000 -0.00650 3.13816 D100 0.00275 0.00008 0.00226 0.00000 0.00226 0.00501 D101 -3.13464 0.00009 0.00499 0.00000 0.00499 -3.12965 D102 0.01194 -0.00008 -0.00031 0.00000 -0.00031 0.01163 D103 -0.00317 0.00013 0.00302 0.00000 0.00302 -0.00015 D104 -3.13977 -0.00004 -0.00229 0.00000 -0.00229 3.14112 D105 -0.00772 -0.00011 -0.00184 0.00000 -0.00184 -0.00956 D106 3.13147 -0.00001 -0.00141 0.00000 -0.00141 3.13006 D107 -3.13906 -0.00013 0.00027 0.00000 0.00027 -3.13879 D108 0.00014 -0.00003 0.00070 0.00000 0.00070 0.00083 D109 -3.13624 -0.00018 -0.00577 0.00000 -0.00577 3.14117 D110 0.00343 -0.00012 -0.00404 0.00000 -0.00404 -0.00061 D111 0.00037 -0.00001 -0.00047 0.00000 -0.00047 -0.00010 D112 3.14003 0.00005 0.00127 0.00000 0.00127 3.14130 D113 3.13919 0.00006 0.00291 0.00000 0.00291 -3.14109 D114 -0.00210 0.00007 0.00232 0.00000 0.00232 0.00022 D115 -0.00047 0.00000 0.00117 0.00000 0.00117 0.00070 D116 3.14142 0.00000 0.00058 0.00000 0.00058 -3.14118 D117 -0.00252 0.00009 0.00249 0.00000 0.00249 -0.00002 D118 -3.14104 0.00003 0.00009 0.00000 0.00009 -3.14095 D119 3.13877 0.00009 0.00308 0.00000 0.00308 -3.14133 D120 0.00025 0.00003 0.00069 0.00000 0.00069 0.00094 D121 -3.14120 0.00002 -0.00309 0.00000 -0.00309 3.13890 D122 0.00275 -0.00009 -0.00351 0.00000 -0.00351 -0.00075 D123 -0.00262 0.00008 -0.00073 0.00000 -0.00073 -0.00335 D124 3.14133 -0.00003 -0.00115 0.00000 -0.00115 3.14018 Item Value Threshold Converged? Maximum Force 0.020468 0.000002 NO RMS Force 0.002622 0.000001 NO Maximum Displacement 0.326984 0.000006 NO RMS Displacement 0.070015 0.000004 NO Predicted change in Energy=-1.640160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976403 6.704887 2 9 0 -1.998126 10.821438 2.785464 3 9 0 2.381739 9.348641 -0.089177 4 8 0 1.104265 8.428613 4.462838 5 7 0 1.121933 11.240802 5.080628 6 7 0 2.155386 10.965577 5.923620 7 7 0 2.676547 12.712258 4.569647 8 7 0 -0.489608 7.369602 6.503788 9 7 0 3.757923 4.170105 12.011510 10 6 0 3.055916 11.872888 5.575232 11 6 0 1.455812 12.281267 4.285903 12 6 0 -0.097137 10.448866 5.107188 13 6 0 -0.043298 9.199628 4.169405 14 6 0 -1.346420 8.336972 4.377354 15 6 0 -1.368977 7.104270 3.449545 16 6 0 -1.470296 7.887771 5.814576 17 6 0 -2.190706 7.267739 8.068792 18 6 0 -0.869725 7.017352 7.789612 19 6 0 2.975552 4.654557 11.298444 20 6 0 0.119048 6.417405 8.703082 21 6 0 -0.124821 6.330167 10.085739 22 6 0 0.804530 5.751616 10.938699 23 6 0 2.012197 5.249857 10.421809 24 6 0 2.270996 5.338273 9.043598 25 6 0 1.332036 5.916214 8.198851 26 6 0 0.076116 9.648585 2.709578 27 6 0 1.189977 9.288134 1.942724 28 6 0 1.292512 9.713879 0.624387 29 6 0 0.322124 10.497453 0.013481 30 6 0 -0.793647 10.864815 0.764928 31 6 0 -0.893426 10.438827 2.082190 32 1 0 4.016583 11.935442 6.068111 33 1 0 0.789578 12.687250 3.538337 34 1 0 0.936868 7.991211 5.321476 35 1 0 -2.205932 8.969095 4.142131 36 1 0 -2.741370 7.061545 8.974426 37 1 0 -1.041038 6.731810 10.504508 38 1 0 0.606428 5.692637 12.003109 39 1 0 3.201734 4.952249 8.642765 40 1 0 1.530536 5.976173 7.135561 41 1 0 1.968657 8.678260 2.380653 42 1 0 0.438490 10.809249 -1.017922 43 1 0 -1.584657 11.474667 0.343657 44 1 0 -0.933953 11.091982 4.832700 45 1 0 -0.231254 10.124615 6.139339 46 1 0 -0.487760 6.482625 3.622065 47 1 0 -2.262389 6.503894 3.639680 48 1 0 -1.380275 7.410332 2.401042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261927 4.816558 0.000000 5 N 5.486733 3.895948 5.647501 2.879302 0.000000 6 N 5.991455 5.207731 6.230526 3.110454 1.361768 7 N 7.678662 5.348932 5.753736 4.564328 2.200707 8 N 2.569224 5.293083 7.458446 2.797752 4.428164 9 N 9.381964 12.747244 13.233961 9.064173 10.245990 10 C 7.270988 5.867853 6.237939 4.112103 2.093910 11 C 6.636439 4.038825 5.347800 3.872703 1.351159 12 C 4.118893 3.023735 5.861530 2.437207 1.453959 13 C 4.066647 2.892561 4.902910 1.413318 2.520810 14 C 2.865237 3.021821 5.905298 2.453887 3.875511 15 C 3.734558 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249767 7.199071 2.957714 4.301296 17 C 1.726942 6.370198 9.580703 5.020694 5.973938 18 C 2.557611 6.386380 8.836415 4.117732 5.398409 19 C 8.220742 11.629218 12.331462 8.029366 9.245311 20 C 4.001896 7.674382 9.540217 4.795340 6.114991 21 C 4.720283 8.773528 10.905180 6.126267 7.121789 22 C 6.097756 10.001660 11.706418 7.013767 8.034234 23 C 6.793523 10.268347 11.287932 6.814555 8.075408 24 C 6.323101 9.351724 9.975114 5.647550 7.201759 25 C 5.005297 8.028446 9.031879 4.507973 6.174034 26 C 5.299671 2.384077 3.638529 2.370516 3.041507 27 C 6.463059 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183459 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637238 1.364313 4.077995 3.701245 3.700738 32 H 8.062514 6.942153 6.875787 4.832839 3.136343 33 H 6.812783 3.437931 5.180748 4.369178 2.140404 34 H 4.152168 4.801638 5.762415 0.978060 3.263755 35 H 2.854697 2.305407 6.252579 3.369330 4.137163 36 H 2.458410 7.279591 10.659547 6.083766 6.895865 37 H 4.442756 8.787759 11.436318 6.631986 7.377528 38 H 6.792282 10.865232 12.757017 8.036734 8.886429 39 H 7.147755 9.787436 9.810580 5.827201 7.520658 40 H 4.951121 7.406173 8.018412 3.652344 5.666218 41 H 6.607673 4.526859 2.592317 2.268257 3.817516 42 H 8.907268 4.516967 2.602337 6.012439 6.151881 43 H 7.392198 2.561267 4.521021 5.785879 5.460697 44 H 4.170153 2.323109 6.185300 3.374117 2.076122 45 H 3.532627 3.854332 6.798844 2.733256 2.048867 46 H 4.235165 4.669733 5.497399 2.651097 5.230561 47 H 3.475043 4.409161 6.600370 3.964404 5.997355 48 H 4.625618 3.487859 4.910294 3.385386 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501514 6.504569 0.000000 9 N 9.263312 11.380644 7.655931 0.000000 10 C 1.324968 1.363696 5.806250 10.062372 0.000000 11 C 2.214173 1.325314 5.729583 11.435718 2.095108 12 C 2.451002 3.620112 3.403879 10.097226 3.491224 13 C 3.321154 4.460529 2.999589 10.062007 4.327563 14 C 4.643614 5.946794 2.488303 10.084514 5.772190 15 C 5.783760 7.005028 3.189372 10.402003 6.843825 16 C 4.757137 6.482425 1.305858 8.919490 6.035316 17 C 6.096252 8.097960 2.313730 7.779880 7.412981 18 C 5.312410 7.441517 1.386330 6.880869 6.624980 19 C 8.330089 10.502032 6.509034 1.164156 9.212270 20 C 5.705958 7.953066 2.472657 5.407167 6.940528 21 C 6.633974 8.888533 3.747515 4.842537 7.821989 22 C 7.359431 9.618722 4.895008 3.517759 8.444257 23 C 7.274865 9.506660 5.109132 2.596261 8.273040 24 C 6.435385 8.634603 4.265895 3.519100 7.439546 25 C 5.599165 7.820808 2.881659 4.844604 6.733283 26 C 4.048197 4.428113 4.462045 11.405936 4.694540 27 C 4.426439 4.564563 5.225426 11.583134 4.832990 28 C 5.513000 5.144989 6.575633 12.902644 5.681706 29 C 6.205621 5.586351 7.250273 13.992596 6.348112 30 C 5.942984 5.470939 6.726327 13.857183 6.242946 31 C 4.932475 4.909240 5.397568 12.630253 5.463989 32 H 2.103703 2.155118 6.429810 9.782195 1.081537 33 H 3.243326 2.150552 6.221543 12.375276 3.154110 34 H 3.270201 5.087240 1.954251 8.204617 4.429692 35 H 5.116712 6.167061 3.328900 10.978387 6.178418 36 H 6.966140 8.982564 3.356990 7.734669 8.265111 37 H 7.009026 9.209168 4.088595 5.644768 8.216658 38 H 8.195325 10.431531 5.852865 3.500013 9.247329 39 H 6.681969 8.779741 4.903552 3.502789 7.571411 40 H 5.172368 7.298774 2.534120 5.656677 6.287500 41 H 4.221291 4.643915 4.975530 10.783243 4.646839 42 H 7.152425 6.312786 8.322780 14.995431 7.173000 43 H 6.736697 6.127682 7.483175 14.766129 7.004490 44 H 3.278735 3.966132 4.104399 11.020952 4.132823 45 H 2.539646 4.197039 2.790997 9.265641 3.765656 46 H 5.690363 7.051176 3.015138 9.682786 6.739988 47 H 6.681298 7.987598 3.477833 10.572524 7.801079 48 H 6.127742 7.019336 4.198508 11.369311 7.047672 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428907 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956528 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542416 1.510872 2.493494 17 C 7.262424 4.824283 4.852708 3.934818 4.694615 18 C 6.737425 4.423525 4.307111 3.689463 4.369553 19 C 10.471487 9.019262 8.977434 8.952156 9.299529 20 C 7.462123 5.406466 5.321781 4.954216 5.503241 21 C 8.458847 6.461456 6.575976 6.172943 6.796046 22 C 9.344528 7.542127 7.644014 7.373052 7.914622 23 C 9.348777 7.728142 7.675826 7.572715 7.967663 24 C 8.456083 6.871793 6.635042 6.622063 6.903737 25 C 7.472642 5.669731 5.376689 5.257188 5.591320 26 C 3.364428 2.533575 1.531965 2.554489 3.018176 27 C 3.810512 3.608018 2.546940 3.642175 3.686192 28 C 4.474914 4.750457 3.823087 4.790052 4.677082 29 C 4.766638 5.111164 4.369163 5.147340 5.116645 30 C 4.411765 4.417393 3.863461 4.443554 4.656164 31 C 3.710776 3.128065 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676034 7.694242 33 H 1.080529 2.873659 3.640801 4.918470 5.986393 34 H 4.443680 2.674912 1.936044 2.494859 3.099631 35 H 4.939588 2.751014 2.175058 1.092553 2.158180 36 H 8.175823 5.781128 5.910941 4.970480 5.692943 37 H 8.700677 6.621066 6.871618 6.341278 7.072395 38 H 10.182670 8.406571 8.607441 8.304110 8.891478 39 H 8.703160 7.320906 6.970037 7.094772 7.245146 40 H 6.919562 5.173838 4.654643 4.632273 4.823536 41 H 4.107876 3.851824 2.742156 3.884974 3.841845 42 H 5.597530 6.159038 5.452647 6.197343 6.078821 43 H 5.043448 5.094724 4.710407 5.115916 5.365950 44 H 2.724769 1.090506 2.194136 2.822685 4.243137 45 H 3.306443 1.090166 2.184393 2.746607 4.201415 46 H 6.151618 4.253146 2.806997 2.178614 1.092131 47 H 6.900773 4.733361 3.531566 2.177921 1.093064 48 H 5.943240 4.266423 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629448 5.716717 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741231 3.035621 2.509842 3.727014 1.406707 22 C 5.999553 4.416608 3.784437 2.458920 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560917 4.957809 3.775701 2.459308 2.431328 25 C 4.174311 3.775346 2.495542 3.728324 1.405980 26 C 3.890099 6.287137 5.798685 10.349670 6.809146 27 C 4.901969 7.282837 6.601887 10.591874 7.422291 28 C 6.156772 8.575289 7.955311 11.931675 8.803924 29 C 6.608776 9.035121 8.602315 12.981930 9.601938 30 C 5.900812 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897691 6.654451 11.548424 7.812372 32 H 6.823032 8.020013 7.143330 9.025044 7.251385 33 H 5.772633 7.666695 7.278348 11.380768 8.150776 34 H 2.459327 4.225267 3.209965 7.142383 3.818502 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624035 2.944578 37 H 4.849327 2.746209 2.735241 4.591111 2.165591 38 H 6.886896 5.077770 4.656979 2.680841 3.413649 39 H 6.200308 5.896554 4.644276 2.681867 3.413689 40 H 3.795288 4.048049 2.696866 4.600471 2.155019 41 H 4.923728 7.186431 6.330234 9.835193 6.964598 42 H 7.672127 10.100661 9.677942 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686371 9.917585 44 H 3.393923 5.164935 5.034884 9.926254 6.159573 45 H 2.577628 3.965348 3.575769 8.174442 4.520940 46 H 2.783328 4.825951 4.219037 8.617607 5.117539 47 H 2.696794 4.495068 4.407390 9.461117 5.596139 48 H 3.447936 5.727174 5.426949 10.282572 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418028 1.406200 0.000000 24 C 2.794612 2.431621 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090738 9.134298 9.087119 7.969699 6.755742 27 C 8.762816 9.673835 9.427545 8.197097 7.108385 28 C 10.147686 11.059959 10.790501 9.538683 8.473271 29 C 10.909465 11.921245 11.778239 10.581033 9.434403 30 C 10.386909 11.498025 11.517632 10.414945 9.179890 31 C 9.029321 10.163206 10.242914 9.191867 7.925922 32 H 8.044356 8.501742 8.226135 7.444678 6.926611 33 H 9.171537 10.142415 10.207437 9.301072 8.237813 34 H 5.156012 6.048677 5.889376 4.761530 3.569462 35 H 6.827990 8.099901 8.429692 7.566382 6.188237 36 H 2.935346 4.260011 5.289001 5.300780 4.301852 37 H 1.084498 2.134344 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413951 3.879288 39 H 3.879021 3.414218 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322533 9.119243 8.741626 7.459340 6.471909 42 H 11.986275 12.987472 12.816038 11.598442 10.473257 43 H 11.113288 12.276662 12.379611 11.323001 10.055226 44 H 7.136105 8.296087 8.605136 7.817194 6.576796 45 H 5.475695 6.574939 6.865558 6.132295 4.939241 46 H 6.475651 7.465756 7.348878 6.189773 4.957766 47 H 6.793457 7.952836 8.114306 7.149307 5.835349 48 H 7.861138 8.967513 8.972693 7.858038 6.572945 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660100 5.658335 6.479972 7.237084 7.239358 33 H 3.229451 3.776280 4.193446 4.175924 3.676911 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340254 8.358110 9.645218 10.074175 9.254963 37 H 8.397413 9.209579 10.580878 11.229422 10.583116 38 H 10.114370 10.699507 12.087862 12.919685 12.450234 39 H 8.187050 8.230286 9.519067 10.653919 10.629291 40 H 5.932224 6.168519 7.511491 8.522105 8.359762 41 H 2.152076 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014587 4.956432 5.015583 4.076526 45 H 3.476254 4.509010 5.736311 6.162092 5.454216 46 H 3.342738 3.675033 4.753572 5.458630 5.240266 47 H 4.027751 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215959 3.950522 4.257808 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498892 0.000000 33 H 3.163586 4.168756 0.000000 34 H 4.453512 5.059551 5.025341 0.000000 35 H 2.850639 7.157395 4.812725 3.496328 0.000000 36 H 7.894545 8.824481 8.582960 5.266665 5.222692 37 H 9.203217 8.505229 9.345905 5.688763 6.844141 38 H 11.099572 9.264231 10.982281 7.073673 8.968808 39 H 9.482300 7.487176 9.576216 5.039432 8.101458 40 H 7.164317 6.544674 7.650332 2.775559 5.646185 41 H 3.373454 5.329219 4.336180 3.191404 4.540329 42 H 3.394393 8.017663 4.940612 6.955407 6.083197 43 H 2.138519 8.022193 4.160930 6.578087 4.592633 44 H 2.827289 5.171602 2.681569 3.654266 2.569332 45 H 4.122822 4.618255 3.791359 2.566091 3.037009 46 H 4.264659 7.483679 6.335296 2.682050 3.066776 47 H 4.447869 8.650114 6.896279 3.908427 2.516517 48 H 3.083905 7.940408 5.817866 3.772997 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311062 0.000000 38 H 4.717476 2.457606 0.000000 39 H 6.315031 4.963269 4.309953 0.000000 40 H 4.775839 4.305088 4.962599 2.472445 0.000000 41 H 8.262927 8.879411 10.166674 7.390378 5.486564 42 H 11.135700 12.311820 13.991253 11.630514 9.540990 43 H 9.762366 11.226447 13.197558 11.589938 9.277275 44 H 6.055169 7.154856 9.107165 8.325673 6.127673 45 H 4.870400 5.587627 7.397833 6.693722 4.615835 46 H 5.836238 6.909140 8.489005 6.415750 4.083463 47 H 5.385156 6.976353 8.878918 7.569353 5.185167 48 H 6.721875 8.138896 9.954755 8.123798 5.739800 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016089 4.552074 0.000000 45 H 4.589038 7.221058 6.102809 1.771127 0.000000 46 H 3.520782 6.411482 6.072201 4.786533 4.434699 47 H 4.920851 6.893772 6.002639 4.923271 4.845970 48 H 3.580978 5.152656 4.559981 4.434717 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1646443520 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-16656.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.022734 0.027637 -0.036959 Rot= 0.999999 -0.001185 0.000304 -0.000417 Ang= -0.15 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 4.77D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3687 3686. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2824 2703. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000001536 0.000000848 2 9 0.000000418 0.000001628 0.000001009 3 9 -0.000001146 -0.000000226 -0.000000481 4 8 -0.000000323 -0.000000255 -0.000000241 5 7 0.000001235 -0.000000417 0.000000218 6 7 0.000001365 -0.000000970 -0.000000217 7 7 0.000002032 -0.000001037 -0.000000042 8 7 -0.000000293 0.000000227 0.000000169 9 7 -0.000000366 -0.000002798 -0.000001642 10 6 0.000001794 -0.000001429 -0.000000259 11 6 0.000001573 -0.000000485 0.000000318 12 6 0.000000932 0.000000308 0.000000415 13 6 -0.000000027 0.000000398 0.000000213 14 6 -0.000000456 0.000001050 0.000000457 15 6 -0.000001356 0.000001169 0.000000265 16 6 -0.000000267 0.000000923 0.000000378 17 6 0.000000217 0.000000916 0.000000505 18 6 -0.000000108 0.000000227 0.000000196 19 6 -0.000000168 -0.000002354 -0.000001218 20 6 -0.000000217 -0.000000345 -0.000000324 21 6 0.000000142 -0.000000452 -0.000000220 22 6 0.000000032 -0.000001038 -0.000000491 23 6 -0.000000312 -0.000001608 -0.000001045 24 6 -0.000000626 -0.000001534 -0.000001208 25 6 -0.000000541 -0.000000933 -0.000000687 26 6 -0.000000200 0.000000560 0.000000252 27 6 -0.000000603 0.000000082 -0.000000138 28 6 -0.000000788 0.000000243 -0.000000084 29 6 -0.000000566 0.000000852 0.000000298 30 6 -0.000000155 0.000001314 0.000000682 31 6 0.000000008 0.000001183 0.000000625 32 1 0.000001942 -0.000002003 -0.000000554 33 1 0.000001607 0.000000076 0.000000494 34 1 -0.000000299 -0.000000294 -0.000000239 35 1 -0.000000121 0.000001518 0.000000799 36 1 0.000000268 0.000001064 0.000000662 37 1 0.000000528 -0.000000060 0.000000115 38 1 0.000000407 -0.000001143 -0.000000496 39 1 -0.000000941 -0.000001977 -0.000001373 40 1 -0.000000848 -0.000000879 -0.000000718 41 1 -0.000000796 -0.000000385 -0.000000452 42 1 -0.000000678 0.000000931 0.000000330 43 1 0.000000076 0.000001769 0.000001014 44 1 0.000001170 0.000000742 0.000000772 45 1 0.000001029 0.000000198 0.000000399 46 1 -0.000001593 0.000000708 -0.000000077 47 1 -0.000001560 0.000001644 0.000000436 48 1 -0.000001464 0.000001352 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002798 RMS 0.000000914 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 0.000000247 RMS 0.000000028 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 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 27 26 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00174 0.00227 0.00308 0.00563 Eigenvalues --- 0.00730 0.00835 0.00982 0.01249 0.01572 Eigenvalues --- 0.01594 0.01725 0.01918 0.01945 0.02019 Eigenvalues --- 0.02060 0.02082 0.02087 0.02108 0.02129 Eigenvalues --- 0.02152 0.02153 0.02162 0.02171 0.02189 Eigenvalues --- 0.02207 0.02213 0.02232 0.02279 0.02373 Eigenvalues --- 0.02409 0.02571 0.02683 0.03136 0.04027 Eigenvalues --- 0.04391 0.04768 0.05069 0.05346 0.05398 Eigenvalues --- 0.05530 0.05839 0.06443 0.06565 0.07194 Eigenvalues --- 0.07254 0.08091 0.08304 0.09688 0.10929 Eigenvalues --- 0.12124 0.14280 0.14995 0.15790 0.15961 Eigenvalues --- 0.15966 0.15998 0.16001 0.16003 0.16008 Eigenvalues --- 0.16011 0.16024 0.16088 0.16843 0.17530 Eigenvalues --- 0.18472 0.19137 0.19833 0.21336 0.22020 Eigenvalues --- 0.22171 0.22487 0.22741 0.23208 0.23345 Eigenvalues --- 0.23758 0.24188 0.24504 0.24794 0.24855 Eigenvalues --- 0.25015 0.25065 0.25273 0.25698 0.26391 Eigenvalues --- 0.26824 0.27958 0.28327 0.29490 0.29604 Eigenvalues --- 0.31663 0.32020 0.34016 0.34115 0.34391 Eigenvalues --- 0.34577 0.34798 0.34874 0.35009 0.35305 Eigenvalues --- 0.35372 0.35390 0.35442 0.35475 0.35562 Eigenvalues --- 0.35619 0.35824 0.35949 0.36089 0.36725 Eigenvalues --- 0.37245 0.37996 0.40470 0.41383 0.42110 Eigenvalues --- 0.42738 0.43086 0.43469 0.44832 0.45605 Eigenvalues --- 0.45913 0.46179 0.46288 0.46937 0.47396 Eigenvalues --- 0.48151 0.48552 0.48904 0.49869 0.50867 Eigenvalues --- 0.51440 0.52117 0.54001 0.55082 0.57394 Eigenvalues --- 0.63490 0.64758 1.25102 RFO step: Lambda= 0.00000000D+00 EMin= 2.01714690D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004893 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26344 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55566 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67079 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85514 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78504 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70628 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65691 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00001 0.00001 1.86219 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26187 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96538 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00001 0.00001 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00000 0.00000 0.00000 2.14587 A14 2.20665 0.00000 0.00000 0.00001 0.00001 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97740 A16 1.89397 0.00000 0.00000 0.00001 0.00001 1.89398 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 -0.00001 -0.00001 1.91709 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D112 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.041246D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.976318 6.704852 2 9 0 -1.998135 10.821463 2.785475 3 9 0 2.381712 9.348649 -0.089188 4 8 0 1.104256 8.428604 4.462818 5 7 0 1.121956 11.240762 5.080644 6 7 0 2.155398 10.965501 5.923636 7 7 0 2.676613 12.712182 4.569687 8 7 0 -0.489609 7.369603 6.503782 9 7 0 3.757958 4.170231 12.011541 10 6 0 3.055959 11.872790 5.575262 11 6 0 1.455863 12.281234 4.285940 12 6 0 -0.097131 10.448855 5.107193 13 6 0 -0.043310 9.199622 4.169398 14 6 0 -1.346432 8.336969 4.377346 15 6 0 -1.368998 7.104280 3.449521 16 6 0 -1.470305 7.887753 5.814565 17 6 0 -2.190731 7.267660 8.068758 18 6 0 -0.869735 7.017331 7.789597 19 6 0 2.975578 4.654656 11.298466 20 6 0 0.119043 6.417409 8.703075 21 6 0 -0.124831 6.330175 10.085732 22 6 0 0.804530 5.751652 10.938701 23 6 0 2.012213 5.249921 10.421820 24 6 0 2.271016 5.338336 9.043611 25 6 0 1.332044 5.916247 8.198854 26 6 0 0.076098 9.648593 2.709574 27 6 0 1.189952 9.288136 1.942714 28 6 0 1.292492 9.713891 0.624379 29 6 0 0.322109 10.497482 0.013485 30 6 0 -0.793659 10.864845 0.764936 31 6 0 -0.893440 10.438846 2.082195 32 1 0 4.016626 11.935305 6.068143 33 1 0 0.789638 12.687244 3.538381 34 1 0 0.936886 7.991207 5.321462 35 1 0 -2.205946 8.969095 4.142134 36 1 0 -2.741406 7.061429 8.974377 37 1 0 -1.041060 6.731800 10.504490 38 1 0 0.606425 5.692674 12.003109 39 1 0 3.201766 4.952334 8.642786 40 1 0 1.530548 5.976206 7.135565 41 1 0 1.968626 8.678245 2.380632 42 1 0 0.438476 10.809286 -1.017916 43 1 0 -1.584663 11.474708 0.343670 44 1 0 -0.933937 11.091988 4.832710 45 1 0 -0.231254 10.124596 6.139341 46 1 0 -0.487784 6.482626 3.622025 47 1 0 -2.262416 6.503910 3.639654 48 1 0 -1.380302 7.410362 2.401025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941317 0.000000 3 F 8.761817 5.442052 0.000000 4 O 4.679378 4.261934 4.816549 0.000000 5 N 5.486782 3.895970 5.647499 2.879280 0.000000 6 N 5.991487 5.207748 6.230528 3.110424 1.361766 7 N 7.678715 5.348972 5.753733 4.564293 2.200707 8 N 2.569226 5.293090 7.458443 2.797753 4.428131 9 N 9.381961 12.747227 13.233961 9.064165 10.245890 10 C 7.271028 5.867884 6.237940 4.112066 2.093913 11 C 6.636499 4.038865 5.347803 3.872683 1.351159 12 C 4.118944 3.023744 5.861527 2.437204 1.453959 13 C 4.066664 2.892568 4.902907 1.413320 2.520807 14 C 2.865233 3.021834 5.905293 2.453889 3.875510 15 C 3.734529 3.828083 5.623832 2.982883 5.096656 16 C 1.753220 4.249781 7.199066 2.957719 4.301293 17 C 1.726941 6.370219 9.580701 5.020710 5.973965 18 C 2.557608 6.386387 8.836414 4.117741 5.398392 19 C 8.220738 11.629203 12.331461 8.029360 9.245216 20 C 4.001892 7.674381 9.540217 4.795344 6.114947 21 C 4.720280 8.773521 10.905180 6.126272 7.121745 22 C 6.097754 10.001650 11.706418 7.013770 8.034172 23 C 6.793520 10.268337 11.287932 6.814552 8.075327 24 C 6.323096 9.351717 9.975114 5.647544 7.201673 25 C 5.005291 8.028444 9.031879 4.507970 6.173965 26 C 5.299682 2.384078 3.638529 2.370516 3.041512 27 C 6.463061 3.636652 2.356391 2.664032 3.696482 28 C 7.630788 4.089655 1.352399 4.052284 4.713673 29 C 7.875390 3.629384 2.360577 4.968760 5.183466 30 C 6.956852 2.352705 3.620961 4.817850 4.736690 31 C 5.637255 1.364313 4.077996 3.701247 3.700755 32 H 8.062543 6.942183 6.875789 4.832796 3.136345 33 H 6.812849 3.437977 5.180750 4.369163 2.140402 34 H 4.152203 4.801659 5.762405 0.978059 3.263718 35 H 2.854696 2.305424 6.252580 3.369333 4.137174 36 H 2.458408 7.279616 10.659546 6.083785 6.895908 37 H 4.442752 8.787749 11.436315 6.631993 7.377499 38 H 6.792282 10.865219 12.757016 8.036737 8.886370 39 H 7.147749 9.787428 9.810579 5.827189 7.520558 40 H 4.951112 7.406173 8.018411 3.652336 5.666145 41 H 6.607668 4.526861 2.592315 2.268249 3.817513 42 H 8.907276 4.516969 2.602337 6.012433 6.151890 43 H 7.392220 2.561269 4.521020 5.785881 5.460718 44 H 4.170222 2.323117 6.185292 3.374116 2.076126 45 H 3.532682 3.854336 6.798843 2.733259 2.048864 46 H 4.235140 4.669741 5.497382 2.651105 5.230554 47 H 3.474992 4.409164 6.600358 3.964407 5.997349 48 H 4.625587 3.487854 4.910282 3.385385 5.302227 6 7 8 9 10 6 N 0.000000 7 N 2.270624 0.000000 8 N 4.501458 6.504524 0.000000 9 N 9.263179 11.380484 7.655927 0.000000 10 C 1.324970 1.363694 5.806194 10.062201 0.000000 11 C 2.214171 1.325315 5.729556 11.435600 2.095110 12 C 2.450998 3.620113 3.403865 10.097171 3.491225 13 C 3.321144 4.460526 2.999584 10.061989 4.327556 14 C 4.643598 5.946795 2.488307 10.084514 5.772181 15 C 5.783740 7.005020 3.189393 10.402043 6.843808 16 C 4.757116 6.482419 1.305858 8.919485 6.035300 17 C 6.096263 8.097984 2.313732 7.779878 7.412995 18 C 5.312372 7.441487 1.386330 6.880867 6.624940 19 C 8.329962 10.501884 6.509029 1.164157 9.212110 20 C 5.705889 7.953001 2.472655 5.407167 6.940451 21 C 6.633908 8.888467 3.747511 4.842536 7.821914 22 C 7.359345 9.618628 4.895004 3.517757 8.444154 23 C 7.274753 9.506536 5.109128 2.596261 8.272902 24 C 6.435263 8.634472 4.265892 3.519101 7.439400 25 C 5.599063 7.820707 2.881655 4.844606 6.733166 26 C 4.048201 4.428123 4.462044 11.405925 4.694549 27 C 4.426441 4.564564 5.225422 11.583129 4.832993 28 C 5.513008 5.144997 6.575633 12.902641 5.681716 29 C 6.205632 5.586373 7.250274 13.992588 6.348131 30 C 5.943000 5.470976 6.726330 13.857171 6.242976 31 C 4.932489 4.909272 5.397571 12.630240 5.464015 32 H 2.103704 2.155120 6.429741 9.781987 1.081537 33 H 3.243322 2.150556 6.221526 12.375172 3.154113 34 H 3.270140 5.087182 1.954267 8.204600 4.429624 35 H 5.116709 6.167081 3.328899 10.978379 6.178425 36 H 6.966168 8.982607 3.356993 7.734670 8.265144 37 H 7.008980 9.209123 4.088589 5.644768 8.216607 38 H 8.195244 10.431439 5.852861 3.500009 9.247230 39 H 6.681829 8.779587 4.903547 3.502791 7.571239 40 H 5.172261 7.298669 2.534115 5.656681 6.287378 41 H 4.221291 4.643905 4.975523 10.783242 4.646834 42 H 7.152437 6.312811 8.322782 14.995424 7.173022 43 H 6.736718 6.127728 7.483182 14.766117 7.004527 44 H 3.278736 3.966142 4.104395 11.020899 4.132832 45 H 2.539638 4.197035 2.790977 9.265582 3.765651 46 H 5.690343 7.051159 3.015171 9.682844 6.739964 47 H 6.681276 7.987591 3.477858 10.572580 7.801061 48 H 6.127722 7.019327 4.198524 11.369353 7.047655 11 12 13 14 15 11 C 0.000000 12 C 2.538477 0.000000 13 C 3.428912 1.562990 0.000000 14 C 4.839260 2.559978 1.576559 0.000000 15 C 5.956534 3.943565 2.581885 1.543014 0.000000 16 C 5.495619 2.990857 2.542418 1.510873 2.493496 17 C 7.262458 4.824317 4.852721 3.934817 4.694602 18 C 6.737411 4.423524 4.307112 3.689463 4.369563 19 C 10.471378 9.019210 8.977417 8.952156 9.299566 20 C 7.462079 5.406446 5.321776 4.954216 5.503262 21 C 8.458799 6.461435 6.575970 6.172940 6.796063 22 C 9.344459 7.542095 7.644004 7.373051 7.914647 23 C 9.348686 7.728099 7.675813 7.572716 7.967697 24 C 8.455989 6.871748 6.635028 6.622066 6.903775 25 C 7.472570 5.669696 5.376679 5.257191 5.591352 26 C 3.364443 2.533575 1.531966 2.554489 3.018171 27 C 3.810519 3.608016 2.546938 3.642169 3.686180 28 C 4.474926 4.750457 3.823087 4.790051 4.677075 29 C 4.766659 5.111163 4.369163 5.147342 5.116640 30 C 4.411799 4.417396 3.863463 4.443559 4.656164 31 C 3.710810 3.128070 2.571928 3.144966 3.635254 32 H 3.139016 4.478388 5.250931 6.676017 7.694214 33 H 1.080529 2.873659 3.640809 4.918490 5.986409 34 H 4.443645 2.674909 1.936054 2.494884 3.099662 35 H 4.939615 2.751023 2.175059 1.092553 2.158177 36 H 8.175872 5.781173 5.910957 4.970478 5.692923 37 H 8.700645 6.621051 6.871612 6.341271 7.072402 38 H 10.182602 8.406540 8.607431 8.304108 8.891501 39 H 8.703049 7.320853 6.970020 7.094775 7.245189 40 H 6.919489 5.173802 4.654631 4.632277 4.823571 41 H 4.107877 3.851824 2.742153 3.884963 3.841825 42 H 5.597552 6.159037 5.452647 6.197346 6.078818 43 H 5.043489 5.094730 4.710412 5.115926 5.365954 44 H 2.724777 1.090506 2.194139 2.822700 4.243148 45 H 3.306441 1.090166 2.184393 2.746608 4.201416 46 H 6.151619 4.253153 2.806999 2.178618 1.092131 47 H 6.900780 4.733362 3.531561 2.177917 1.093064 48 H 5.943243 4.266416 2.848884 2.183023 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240328 1.373180 0.000000 19 C 7.764790 6.629446 5.716715 0.000000 20 C 3.609908 2.541720 1.473782 4.243011 0.000000 21 C 4.741225 3.035622 2.509840 3.727014 1.406706 22 C 5.999548 4.416609 3.784437 2.458919 2.431285 23 C 6.349243 5.222347 4.284619 1.432104 2.810908 24 C 5.560913 4.957804 3.775698 2.459308 2.431327 25 C 4.174306 3.775339 2.495538 3.728325 1.405978 26 C 3.890101 6.287146 5.798687 10.349660 6.809145 27 C 4.901966 7.282840 6.601887 10.591870 7.422291 28 C 6.156773 8.575294 7.955313 11.931671 8.803925 29 C 6.608779 9.035128 8.602317 12.981923 9.601938 30 C 5.900820 8.260591 8.009682 12.795658 9.144767 31 C 4.557569 6.897705 6.654455 11.548412 7.812371 32 H 6.823004 8.020015 7.143276 9.024850 7.251289 33 H 5.772648 7.666734 7.278343 11.380673 8.150742 34 H 2.459353 4.225298 3.209985 7.142368 3.818509 35 H 2.123085 4.279426 4.347278 9.832378 5.720040 36 H 3.504700 1.079778 2.215581 6.624036 2.944577 37 H 4.849318 2.746212 2.735238 4.591112 2.165589 38 H 6.886891 5.077773 4.656979 2.680838 3.413650 39 H 6.200304 5.896547 4.644273 2.681867 3.413687 40 H 3.795283 4.048039 2.696861 4.600473 2.155016 41 H 4.923719 7.186430 6.330231 9.835191 6.964598 42 H 7.672130 10.100667 9.677945 14.000344 10.671845 43 H 6.542936 8.817231 8.707535 13.686361 9.917587 44 H 3.393943 5.164980 5.034891 9.926205 6.159560 45 H 2.577633 3.965386 3.575766 8.174386 4.520915 46 H 2.783336 4.825945 4.219058 8.617662 5.117574 47 H 2.696794 4.495044 4.407401 9.461169 5.596165 48 H 3.447934 5.727159 5.426956 10.282610 6.553612 21 22 23 24 25 21 C 0.000000 22 C 1.387789 0.000000 23 C 2.418029 1.406199 0.000000 24 C 2.794610 2.431620 1.405083 0.000000 25 C 2.419531 2.795017 2.418305 1.388980 0.000000 26 C 8.090734 9.134292 9.087112 7.969693 6.755739 27 C 8.762815 9.673833 9.427542 8.197095 7.108384 28 C 10.147686 11.059958 10.790500 9.538682 8.473272 29 C 10.909462 11.921240 11.778234 10.581031 9.434403 30 C 10.386905 11.498019 11.517626 10.414941 9.179890 31 C 9.029316 10.163198 10.242906 9.191861 7.925920 32 H 8.044263 8.501615 8.225967 7.444499 6.926469 33 H 9.171498 10.142356 10.207360 9.300994 8.237756 34 H 5.156019 6.048677 5.889366 4.761515 3.569453 35 H 6.827978 8.099890 8.429684 7.566378 6.188233 36 H 2.935354 4.260017 5.289002 5.300775 4.301845 37 H 1.084498 2.134346 3.394889 3.878886 3.407742 38 H 2.148833 1.084292 2.161653 3.413949 3.879286 39 H 3.879019 3.414216 2.160685 1.084414 2.149899 40 H 3.401332 3.878320 3.399848 2.143784 1.083320 41 H 8.322533 9.119244 8.741625 7.459338 6.471907 42 H 11.986273 12.987468 12.816035 11.598441 10.473259 43 H 11.113284 12.276656 12.379604 11.322999 10.055227 44 H 7.136087 8.296058 8.605097 7.817156 6.576769 45 H 5.475669 6.574903 6.865510 6.132245 4.939200 46 H 6.475684 7.465798 7.348930 6.189829 4.957815 47 H 6.793480 7.952869 8.114353 7.149358 5.835392 48 H 7.861153 8.967536 8.972726 7.858077 6.572977 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414936 1.389168 0.000000 29 C 2.837257 2.436718 1.388830 0.000000 30 C 2.453031 2.794259 2.386729 1.394480 0.000000 31 C 1.399325 2.384138 2.725634 2.400116 1.388020 32 H 5.660106 5.658335 6.479981 7.237104 7.239388 33 H 3.229467 3.776286 4.193458 4.175947 3.676950 34 H 3.210895 3.627948 5.015644 5.902033 5.658137 35 H 2.778790 4.058493 5.016810 5.076689 4.122365 36 H 7.340266 8.358115 9.645224 10.074183 9.254977 37 H 8.397407 9.209576 10.580875 11.229416 10.583108 38 H 10.114363 10.699505 12.087860 12.919679 12.450226 39 H 8.187042 8.230282 9.519065 10.653916 10.629286 40 H 5.932222 6.168516 7.511492 8.522106 8.359764 41 H 2.152078 1.081699 2.148056 3.409403 3.875811 42 H 3.920804 3.412322 2.150899 1.083767 2.167904 43 H 3.419112 3.877696 3.384862 2.167896 1.084013 44 H 2.758852 4.014581 4.956428 5.015577 4.076525 45 H 3.476254 4.509010 5.736312 6.162091 5.454218 46 H 3.342736 3.675020 4.753561 5.458622 5.240264 47 H 4.027745 4.748722 5.659790 5.981428 5.425772 48 H 2.688119 3.215944 3.950512 4.257800 3.867090 31 32 33 34 35 31 C 0.000000 32 H 6.498917 0.000000 33 H 3.163625 4.168760 0.000000 34 H 4.453525 5.059471 5.025318 0.000000 35 H 2.850648 7.157396 4.812762 3.496351 0.000000 36 H 7.894562 8.824503 8.583013 5.266697 5.222688 37 H 9.203209 8.505165 9.345878 5.688774 6.844123 38 H 11.099563 9.264110 10.982222 7.073674 8.968795 39 H 9.482294 7.486966 9.576123 5.039407 8.101456 40 H 7.164317 6.544527 7.650275 2.775542 5.646184 41 H 3.373455 5.329210 4.336181 3.191393 4.540323 42 H 3.394394 8.017687 4.940636 6.955408 6.083205 43 H 2.138520 8.022231 4.160977 6.578100 4.592648 44 H 2.827290 5.171610 2.681574 3.654271 2.569353 45 H 4.122824 4.618248 3.791355 2.566092 3.037009 46 H 4.264659 7.483643 6.335305 2.682087 3.066777 47 H 4.447864 8.650085 6.896296 3.908460 2.516507 48 H 3.083894 7.940384 5.817877 3.773022 2.478466 36 37 38 39 40 36 H 0.000000 37 H 2.311077 0.000000 38 H 4.717487 2.457610 0.000000 39 H 6.315024 4.963267 4.309950 0.000000 40 H 4.775827 4.305084 4.962598 2.472448 0.000000 41 H 8.262927 8.879410 10.166675 7.390373 5.486558 42 H 11.135708 12.311814 13.991248 11.630512 9.540992 43 H 9.762386 11.226440 13.197549 11.589935 9.277279 44 H 6.055225 7.154845 9.107136 8.325627 6.127646 45 H 4.870450 5.587610 7.397798 6.693666 4.615794 46 H 5.836223 6.909163 8.489045 6.415810 4.083515 47 H 5.385121 6.976362 8.878949 7.569413 5.185214 48 H 6.721853 8.138899 9.954775 8.123843 5.739836 41 42 43 44 45 41 H 0.000000 42 H 4.293346 0.000000 43 H 4.959363 2.527804 0.000000 44 H 4.501523 6.016083 4.552076 0.000000 45 H 4.589040 7.221057 6.102812 1.771128 0.000000 46 H 3.520760 6.411474 6.072202 4.786547 4.434708 47 H 4.920831 6.893767 6.002640 4.923281 4.845969 48 H 3.580958 5.152649 4.559976 4.434715 4.760502 46 47 48 46 H 0.000000 47 H 1.774846 0.000000 48 H 1.774295 1.770305 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): 0.2270608 0.0712609 0.0647991 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 3103.1653996675 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000061 -0.000019 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3642 147. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3654 731. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.45D-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 0.000000058 0.000001832 0.000000405 2 9 0.000001053 0.000001074 0.000000865 3 9 -0.000000249 -0.000000511 -0.000001288 4 8 0.000000027 -0.000000458 -0.000001903 5 7 0.000001890 0.000002410 0.000000683 6 7 0.000003087 -0.000002187 0.000000503 7 7 0.000001130 0.000000858 -0.000000641 8 7 -0.000001410 0.000001884 0.000000860 9 7 -0.000001262 -0.000002186 -0.000002481 10 6 -0.000000856 -0.000003099 -0.000000306 11 6 0.000002339 -0.000002496 -0.000000031 12 6 0.000000541 -0.000000857 0.000000793 13 6 0.000000936 0.000000843 0.000001683 14 6 0.000000390 0.000001058 0.000001469 15 6 -0.000002632 0.000001608 0.000000318 16 6 -0.000000168 0.000000115 -0.000000971 17 6 -0.000000117 0.000001508 0.000001022 18 6 -0.000000159 -0.000001518 -0.000000403 19 6 0.000001078 -0.000003322 -0.000000203 20 6 -0.000000485 -0.000000044 0.000000830 21 6 0.000000365 -0.000000895 0.000000552 22 6 -0.000000744 -0.000000431 -0.000001171 23 6 -0.000000592 -0.000001361 -0.000001121 24 6 -0.000001395 -0.000001080 -0.000002204 25 6 0.000001588 -0.000001753 -0.000000873 26 6 0.000000261 -0.000000159 -0.000000015 27 6 0.000000134 -0.000000332 -0.000000621 28 6 -0.000002683 0.000000819 0.000001676 29 6 -0.000000397 0.000000693 -0.000000674 30 6 0.000000437 0.000000993 0.000000942 31 6 -0.000000083 0.000001876 0.000001139 32 1 0.000002006 -0.000001695 -0.000000635 33 1 0.000001966 0.000000518 0.000000134 34 1 -0.000002264 0.000000427 -0.000000196 35 1 -0.000000015 0.000001926 0.000000637 36 1 0.000000762 0.000001213 0.000000691 37 1 0.000000542 -0.000000035 0.000000355 38 1 0.000000122 -0.000001062 -0.000000143 39 1 -0.000000490 -0.000002201 -0.000001645 40 1 -0.000000629 -0.000001103 -0.000000376 41 1 -0.000001151 0.000000221 -0.000000362 42 1 -0.000000827 0.000001019 0.000000528 43 1 -0.000000149 0.000001880 0.000001080 44 1 0.000001376 0.000001051 0.000000641 45 1 0.000000611 0.000000115 0.000000172 46 1 -0.000001355 0.000000700 0.000000220 47 1 -0.000001171 0.000001301 0.000000147 48 1 -0.000001415 0.000000842 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001220 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 0.000003820 RMS 0.000000542 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 23 24 25 27 26 28 29 Trust test= 0.00D+00 RLast= 1.42D-04 DXMaxT set to 6.34D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00001 0.00180 0.00231 0.00324 0.00402 Eigenvalues --- 0.00790 0.00912 0.00934 0.01364 0.01540 Eigenvalues --- 0.01725 0.01776 0.01877 0.01968 0.02008 Eigenvalues --- 0.02051 0.02083 0.02094 0.02112 0.02128 Eigenvalues --- 0.02145 0.02154 0.02163 0.02168 0.02189 Eigenvalues --- 0.02192 0.02208 0.02216 0.02245 0.02390 Eigenvalues --- 0.02395 0.02478 0.02909 0.03211 0.04293 Eigenvalues --- 0.04644 0.04788 0.05085 0.05263 0.05486 Eigenvalues --- 0.05541 0.05802 0.06547 0.06583 0.07255 Eigenvalues --- 0.07468 0.08153 0.08295 0.09521 0.11060 Eigenvalues --- 0.13622 0.13971 0.15008 0.15793 0.15960 Eigenvalues --- 0.15972 0.15994 0.16001 0.16004 0.16012 Eigenvalues --- 0.16019 0.16040 0.16175 0.16952 0.18067 Eigenvalues --- 0.19152 0.19366 0.20416 0.21051 0.21980 Eigenvalues --- 0.22044 0.22594 0.22935 0.23230 0.23600 Eigenvalues --- 0.23992 0.24436 0.24600 0.24817 0.24861 Eigenvalues --- 0.25001 0.25151 0.25436 0.25675 0.26315 Eigenvalues --- 0.27007 0.27994 0.28292 0.29447 0.29537 Eigenvalues --- 0.31528 0.33249 0.33759 0.34190 0.34363 Eigenvalues --- 0.34566 0.34847 0.34919 0.35084 0.35323 Eigenvalues --- 0.35381 0.35405 0.35436 0.35475 0.35548 Eigenvalues --- 0.35750 0.35927 0.36034 0.36258 0.36471 Eigenvalues --- 0.36808 0.38123 0.40528 0.41383 0.42087 Eigenvalues --- 0.42742 0.43006 0.44302 0.44826 0.45430 Eigenvalues --- 0.45846 0.46124 0.46349 0.46855 0.47393 Eigenvalues --- 0.47876 0.48162 0.48735 0.49702 0.49888 Eigenvalues --- 0.51160 0.51714 0.52590 0.54347 0.57424 Eigenvalues --- 0.63095 0.66318 1.25270 Eigenvalue 1 is 5.66D-06 Eigenvector: D73 D75 D74 D76 D19 1 0.39060 0.38796 0.38787 0.38522 -0.19234 D65 D18 D63 D17 D66 1 -0.19089 -0.19054 -0.18841 -0.18403 -0.17567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.44435010D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00590 0.99410 Iteration 1 RMS(Cart)= 0.00007041 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26344 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55566 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67079 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.97927 0.00000 0.00000 0.00001 0.00001 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85514 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78504 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70628 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65691 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86219 0.00000 -0.00001 0.00000 -0.00001 1.86218 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 -0.00001 0.00000 2.11170 A5 2.26187 0.00000 0.00000 0.00001 0.00000 2.26187 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96538 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 -0.00001 0.00000 -0.00001 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A14 2.20665 0.00000 -0.00001 0.00000 0.00000 2.20665 A15 1.97740 0.00000 0.00000 0.00000 0.00000 1.97740 A16 1.89398 0.00000 -0.00001 0.00000 -0.00001 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89581 A21 1.91709 0.00000 0.00001 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90682 0.00000 -0.00001 0.00000 -0.00001 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94970 0.00000 0.00000 0.00000 0.00000 1.94970 A28 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A29 1.88103 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91056 0.00000 0.00000 0.00000 0.00000 1.91057 A31 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92619 0.00000 -0.00001 0.00000 0.00000 1.92618 A34 1.92426 0.00000 0.00001 0.00000 0.00001 1.92427 A35 1.93208 0.00000 0.00001 0.00000 0.00001 1.93209 A36 1.89588 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98001 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13949 0.00000 0.00001 0.00000 0.00000 2.13950 A41 2.16333 0.00000 0.00000 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0.00000 2.09234 A61 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A62 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A63 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A64 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A65 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A66 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.03893 0.00000 0.00000 0.00000 0.00000 2.03893 A69 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A72 2.06850 0.00000 0.00000 0.00000 0.00000 2.06849 A73 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A74 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A75 2.06084 0.00000 0.00000 0.00000 0.00000 2.06083 A76 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A77 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A80 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A81 2.08091 0.00000 0.00000 0.00000 0.00000 2.08091 A82 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 A83 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14238 0.00000 0.00000 0.00000 0.00000 3.14238 D1 0.00088 0.00000 0.00000 0.00000 -0.00001 0.00087 D2 3.11470 0.00000 0.00001 0.00000 0.00001 3.11471 D3 0.00615 0.00000 -0.00001 0.00000 -0.00001 0.00615 D4 -3.11384 0.00000 0.00000 -0.00001 -0.00001 -3.11385 D5 1.26329 0.00000 0.00002 0.00001 0.00003 1.26332 D6 -0.83833 0.00000 0.00002 0.00001 0.00004 -0.83830 D7 -2.93746 0.00000 0.00003 0.00001 0.00004 -2.93742 D8 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D9 3.12369 0.00000 0.00000 -0.00001 -0.00001 3.12368 D10 -0.00127 0.00000 -0.00001 0.00000 -0.00002 -0.00128 D11 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D12 -3.12244 0.00000 -0.00001 0.00001 0.00000 -3.12243 D13 0.02920 0.00000 0.00000 0.00001 0.00002 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0.00000 0.00002 0.00000 0.00001 -1.11918 D33 3.06029 0.00000 0.00002 0.00000 0.00002 3.06031 D34 -1.11131 0.00000 0.00001 0.00000 0.00001 -1.11130 D35 1.00767 0.00000 0.00001 0.00000 0.00001 1.00768 D36 -1.13711 0.00000 0.00002 0.00000 0.00002 -1.13710 D37 0.97447 0.00000 0.00001 0.00000 0.00001 0.97448 D38 3.09345 0.00000 0.00001 0.00000 0.00001 3.09346 D39 -1.05928 0.00000 0.00000 0.00000 0.00000 -1.05927 D40 1.07661 0.00000 0.00000 0.00000 0.00000 1.07661 D41 3.14016 0.00000 0.00000 0.00000 0.00000 3.14015 D42 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D43 -1.03119 0.00000 0.00000 0.00000 0.00000 -1.03119 D44 1.03235 0.00000 0.00000 0.00000 0.00000 1.03235 D45 1.00378 0.00000 0.00000 0.00000 0.00000 1.00379 D46 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D47 -1.07997 0.00000 0.00000 0.00000 0.00000 -1.07997 D48 -0.00994 0.00000 -0.00001 0.00000 -0.00001 -0.00995 D49 -3.13872 0.00000 -0.00001 0.00000 0.00000 -3.13872 D50 2.07197 0.00000 0.00000 0.00000 0.00000 2.07196 D51 -1.05681 0.00000 0.00000 0.00000 0.00000 -1.05681 D52 -2.10551 0.00000 -0.00001 0.00000 -0.00001 -2.10551 D53 1.04890 0.00000 0.00000 0.00000 0.00000 1.04890 D54 1.00987 0.00000 0.00000 0.00000 0.00000 1.00987 D55 3.10434 0.00000 -0.00001 0.00000 -0.00001 3.10433 D56 -1.08975 0.00000 0.00000 0.00000 0.00000 -1.08976 D57 -1.13977 0.00000 0.00000 0.00000 0.00000 -1.13977 D58 0.95469 0.00000 0.00000 0.00000 -0.00001 0.95469 D59 3.04379 0.00000 0.00000 0.00000 0.00000 3.04379 D60 3.08366 0.00000 0.00000 0.00000 -0.00001 3.08365 D61 -1.10506 0.00000 -0.00001 0.00000 -0.00001 -1.10507 D62 0.98403 0.00000 0.00000 0.00000 -0.00001 0.98403 D63 2.35926 0.00000 -0.00005 -0.00003 -0.00008 2.35918 D64 -0.81306 0.00000 -0.00003 -0.00003 -0.00006 -0.81311 D65 -1.76543 0.00000 -0.00005 -0.00003 -0.00008 -1.76551 D66 1.34545 0.00000 -0.00003 -0.00003 -0.00006 1.34539 D67 0.30020 0.00000 -0.00005 -0.00003 -0.00007 0.30013 D68 -2.87211 0.00000 -0.00003 -0.00002 -0.00005 -2.87216 D69 -0.01180 0.00000 0.00001 0.00000 0.00002 -0.01178 D70 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D71 3.10593 0.00000 0.00001 0.00001 0.00002 3.10596 D72 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D73 2.88317 0.00000 0.00002 0.00007 0.00009 2.88326 D74 -0.26054 0.00000 0.00002 0.00007 0.00009 -0.26045 D75 -0.27260 0.00000 0.00003 0.00007 0.00010 -0.27250 D76 2.86688 0.00000 0.00003 0.00007 0.00010 2.86698 D77 3.12994 0.00000 0.00000 0.00000 0.00000 3.12994 D78 -0.02946 0.00000 0.00000 0.00001 0.00000 -0.02945 D79 -0.00957 0.00000 0.00000 0.00000 0.00001 -0.00956 D80 3.11422 0.00000 0.00000 0.00001 0.00001 3.11423 D81 -3.13295 0.00000 0.00001 0.00000 0.00000 -3.13295 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D84 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D85 0.00600 0.00000 0.00000 0.00000 0.00000 0.00599 D86 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D87 -3.11803 0.00000 0.00000 -0.00001 -0.00001 -3.11804 D88 0.01458 0.00000 0.00000 0.00000 0.00000 0.01457 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D102 0.01164 0.00000 -0.00001 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D104 3.14113 0.00000 -0.00001 0.00000 -0.00001 3.14113 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00001 0.00000 0.00001 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00001 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.091989D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978017 7.976462 6.704912 2 9 0 -1.998134 10.821428 2.785449 3 9 0 2.381743 9.348630 -0.089174 4 8 0 1.104268 8.428630 4.462844 5 7 0 1.121925 11.240819 5.080618 6 7 0 2.155368 10.965607 5.923630 7 7 0 2.676558 12.712250 4.569620 8 7 0 -0.489607 7.369604 6.503796 9 7 0 3.757917 4.170058 12.011492 10 6 0 3.055908 11.872901 5.575232 11 6 0 1.455824 12.281261 4.285872 12 6 0 -0.097144 10.448881 5.107181 13 6 0 -0.043299 9.199637 4.169405 14 6 0 -1.346419 8.336975 4.377362 15 6 0 -1.368971 7.104269 3.449561 16 6 0 -1.470290 7.887789 5.814588 17 6 0 -2.190693 7.267791 8.068815 18 6 0 -0.869720 7.017371 7.789625 19 6 0 2.975547 4.654520 11.298432 20 6 0 0.119048 6.417407 8.703090 21 6 0 -0.124845 6.330105 10.085739 22 6 0 0.804505 5.751541 10.938692 23 6 0 2.012194 5.249832 10.421803 24 6 0 2.271015 5.338310 9.043601 25 6 0 1.332056 5.916263 8.198860 26 6 0 0.076113 9.648585 2.709575 27 6 0 1.189977 9.288133 1.942726 28 6 0 1.292513 9.713869 0.624386 29 6 0 0.322122 10.497434 0.013473 30 6 0 -0.793651 10.864796 0.764916 31 6 0 -0.893431 10.438818 2.082181 32 1 0 4.016569 11.935462 6.068119 33 1 0 0.789600 12.687230 3.538290 34 1 0 0.936872 7.991223 5.321479 35 1 0 -2.205934 8.969093 4.142136 36 1 0 -2.741354 7.061623 8.974456 37 1 0 -1.041080 6.731702 10.504508 38 1 0 0.606383 5.692512 12.003095 39 1 0 3.201769 4.952323 8.642769 40 1 0 1.530574 5.976269 7.135577 41 1 0 1.968659 8.678264 2.380659 42 1 0 0.438488 10.809223 -1.017932 43 1 0 -1.584664 11.474641 0.343638 44 1 0 -0.933962 11.091992 4.832688 45 1 0 -0.231258 10.124637 6.139334 46 1 0 -0.487750 6.482629 3.622081 47 1 0 -2.262379 6.503887 3.639703 48 1 0 -1.380276 7.410325 2.401057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941274 0.000000 3 F 8.761818 5.442050 0.000000 4 O 4.679356 4.261929 4.816556 0.000000 5 N 5.486701 3.895955 5.647501 2.879299 0.000000 6 N 5.991412 5.207739 6.230543 3.110459 1.361769 7 N 7.678631 5.348946 5.753713 4.564307 2.200707 8 N 2.569223 5.293094 7.458448 2.797759 4.428180 9 N 9.381967 12.747263 13.233956 9.064181 10.246030 10 C 7.270947 5.867864 6.237943 4.112093 2.093910 11 C 6.636414 4.038837 5.347773 3.872684 1.351158 12 C 4.118863 3.023738 5.861529 2.437206 1.453961 13 C 4.066635 2.892563 4.902909 1.413318 2.520810 14 C 2.865234 3.021825 5.905301 2.453889 3.875513 15 C 3.734575 3.828076 5.623847 2.982882 5.096662 16 C 1.753219 4.249770 7.199071 2.957714 4.301292 17 C 1.726941 6.370194 9.580701 5.020691 5.973920 18 C 2.557611 6.386387 8.836416 4.117736 5.398415 19 C 8.220745 11.629237 12.331458 8.029375 9.245348 20 C 4.001897 7.674395 9.540218 4.795348 6.115012 21 C 4.720283 8.773564 10.905197 6.126293 7.121852 22 C 6.097757 10.001695 11.706432 7.013791 8.034299 23 C 6.793526 10.268365 11.287930 6.814564 8.075442 24 C 6.323104 9.351721 9.975094 5.647540 7.201754 25 C 5.005300 8.028439 9.031860 4.507959 6.174017 26 C 5.299662 2.384076 3.638529 2.370515 3.041509 27 C 6.463054 3.636651 2.356392 2.664036 3.696482 28 C 7.630779 4.089650 1.352401 4.052287 4.713670 29 C 7.875378 3.629382 2.360577 4.968764 5.183461 30 C 6.956830 2.352704 3.620960 4.817850 4.736678 31 C 5.637228 1.364312 4.077996 3.701245 3.700742 32 H 8.062470 6.942165 6.875799 4.832834 3.136344 33 H 6.812765 3.437943 5.180701 4.369153 2.140402 34 H 4.152163 4.801642 5.762410 0.978059 3.263761 35 H 2.854689 2.305412 6.252584 3.369331 4.137166 36 H 2.458408 7.279582 10.659545 6.083762 6.895838 37 H 4.442756 8.787815 11.436351 6.632028 7.377623 38 H 6.792282 10.865279 12.757040 8.036766 8.886517 39 H 7.147759 9.787419 9.810544 5.827177 7.520628 40 H 4.951124 7.406143 8.018375 3.652302 5.666158 41 H 6.607669 4.526859 2.592316 2.268256 3.817516 42 H 8.907265 4.516966 2.602338 6.012437 6.151884 43 H 7.392191 2.561266 4.521021 5.785879 5.460703 44 H 4.170121 2.323113 6.185299 3.374117 2.076124 45 H 3.532593 3.854337 6.798843 2.733256 2.048865 46 H 4.235187 4.669731 5.497396 2.651098 5.230560 47 H 3.475071 4.409165 6.600375 3.964405 5.997356 48 H 4.625629 3.487855 4.910302 3.385390 5.302240 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501523 6.504576 0.000000 9 N 9.263353 11.380679 7.655930 0.000000 10 C 1.324967 1.363697 5.806254 10.062408 0.000000 11 C 2.214172 1.325314 5.729595 11.435753 2.095108 12 C 2.451000 3.620115 3.403896 10.097258 3.491224 13 C 3.321158 4.460521 2.999599 10.062020 4.327560 14 C 4.643614 5.946792 2.488304 10.084512 5.772187 15 C 5.783763 7.005019 3.189363 10.401982 6.843821 16 C 4.757126 6.482417 1.305858 8.919490 6.035304 17 C 6.096220 8.097940 2.313729 7.779885 7.412950 18 C 5.312405 7.441516 1.386329 6.880871 6.624973 19 C 8.330127 10.502063 6.509033 1.164156 9.212302 20 C 5.705972 7.953080 2.472657 5.407168 6.940538 21 C 6.634033 8.888600 3.747522 4.842538 7.822049 22 C 7.359494 9.618791 4.895013 3.517760 8.444322 23 C 7.274898 9.506688 5.109131 2.596261 8.273067 24 C 6.435376 8.634580 4.265887 3.519101 7.439525 25 C 5.599142 7.820775 2.881648 4.844605 6.733249 26 C 4.048208 4.428106 4.462051 11.405945 4.694545 27 C 4.426454 4.564545 5.225429 11.583136 4.832993 28 C 5.513016 5.144972 6.575636 12.902644 5.681712 29 C 6.205637 5.586345 7.250278 13.992600 6.348123 30 C 5.942997 5.470943 6.726333 13.857192 6.242958 31 C 4.932485 4.909243 5.397576 12.630265 5.463998 32 H 2.103704 2.155117 6.429813 9.782233 1.081537 33 H 3.243325 2.150553 6.221555 12.375309 3.154111 34 H 3.270210 5.087229 1.954259 8.204625 4.429687 35 H 5.116712 6.167066 3.328902 10.978389 6.178418 36 H 6.966097 8.982536 3.356990 7.734679 8.265070 37 H 7.009113 9.209272 4.088611 5.644767 8.216752 38 H 8.195411 10.431630 5.852873 3.500015 9.247421 39 H 6.681935 8.779685 4.903540 3.502790 7.571358 40 H 5.172299 7.298689 2.534099 5.656678 6.287416 41 H 4.221308 4.643890 4.975532 10.783242 4.646839 42 H 7.152442 6.312782 8.322785 14.995434 7.173013 43 H 6.736710 6.127692 7.483183 14.766141 7.004505 44 H 3.278732 3.966144 4.104416 11.020986 4.132826 45 H 2.539634 4.197040 2.791018 9.265677 3.765648 46 H 5.690368 7.051160 3.015130 9.682762 6.739981 47 H 6.681298 7.987592 3.477818 10.572492 7.801074 48 H 6.127750 7.019329 4.198502 11.369292 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538478 0.000000 13 C 3.428898 1.562988 0.000000 14 C 4.839248 2.559974 1.576564 0.000000 15 C 5.956520 3.943562 2.581889 1.543013 0.000000 16 C 5.495609 2.990845 2.542416 1.510871 2.493495 17 C 7.262412 4.824268 4.852703 3.934816 4.694621 18 C 6.737431 4.423532 4.307116 3.689462 4.369548 19 C 10.471521 9.019293 8.977447 8.952155 9.299510 20 C 7.462142 5.406485 5.321791 4.954216 5.503230 21 C 8.458914 6.461511 6.576007 6.172952 6.796030 22 C 9.344596 7.542181 7.644042 7.373058 7.914603 23 C 9.348807 7.728171 7.675839 7.572714 7.967645 24 C 8.456068 6.871791 6.635035 6.622054 6.903723 25 C 7.472617 5.669720 5.376677 5.257178 5.591310 26 C 3.364416 2.533575 1.531964 2.554492 3.018177 27 C 3.810489 3.608017 2.546939 3.642178 3.686195 28 C 4.474892 4.750456 3.823086 4.790055 4.677085 29 C 4.766625 5.111164 4.369163 5.147344 5.116647 30 C 4.411762 4.417394 3.863461 4.443557 4.656166 31 C 3.710775 3.128066 2.571925 3.144964 3.635256 32 H 3.139013 4.478388 5.250942 6.676033 7.694240 33 H 1.080530 2.873663 3.640788 4.918469 5.986382 34 H 4.443672 2.674919 1.936046 2.494859 3.099625 35 H 4.939594 2.751015 2.175060 1.092553 2.158179 36 H 8.175802 5.781106 5.910932 4.970477 5.692953 37 H 8.700780 6.621147 6.871667 6.341297 7.072383 38 H 10.182764 8.406642 8.607480 8.304121 8.891458 39 H 8.703115 7.320885 6.970016 7.094757 7.245132 40 H 6.919489 5.173791 4.654606 4.632253 4.823531 41 H 4.107849 3.851823 2.742155 3.884977 3.841847 42 H 5.597518 6.159039 5.452647 6.197347 6.078824 43 H 5.043452 5.094726 4.710407 5.115920 5.365952 44 H 2.724783 1.090506 2.194136 2.822687 4.243137 45 H 3.306447 1.090166 2.184393 2.746609 4.201415 46 H 6.151604 4.253145 2.806997 2.178615 1.092131 47 H 6.900769 4.733361 3.531567 2.177920 1.093064 48 H 5.943232 4.266422 2.848894 2.183027 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240331 1.373182 0.000000 19 C 7.764796 6.629453 5.716719 0.000000 20 C 3.609912 2.541724 1.473783 4.243013 0.000000 21 C 4.741237 3.035616 2.509843 3.727015 1.406707 22 C 5.999557 4.416607 3.784439 2.458921 2.431285 23 C 6.349248 5.222353 4.284622 1.432105 2.810909 24 C 5.560911 4.957816 3.775701 2.459309 2.431329 25 C 4.174304 3.775354 2.495542 3.728325 1.405980 26 C 3.890099 6.287132 5.798688 10.349679 6.809153 27 C 4.901969 7.282834 6.601888 10.591877 7.422296 28 C 6.156772 8.575286 7.955312 11.931675 8.803927 29 C 6.608777 9.035119 8.602318 12.981935 9.601943 30 C 5.900814 8.260576 8.009682 12.795678 9.144775 31 C 4.557563 6.897687 6.654455 11.548436 7.812381 32 H 6.823018 8.019978 7.143320 9.025077 7.251391 33 H 5.772632 7.666689 7.278358 11.380800 8.150797 34 H 2.459327 4.225266 3.209970 7.142392 3.818511 35 H 2.123084 4.279424 4.347282 9.832389 5.720048 36 H 3.504700 1.079777 2.215581 6.624045 2.944581 37 H 4.849341 2.746198 2.735245 4.591111 2.165592 38 H 6.886903 5.077765 4.656980 2.680842 3.413649 39 H 6.200299 5.896563 4.644276 2.681867 3.413690 40 H 3.795274 4.048059 2.696865 4.600471 2.155018 41 H 4.923727 7.186429 6.330234 9.835193 6.964601 42 H 7.672128 10.100659 9.677945 14.000353 10.671849 43 H 6.542926 8.817211 8.707532 13.686383 9.917595 44 H 3.393921 5.164921 5.034892 9.926287 6.159594 45 H 2.577625 3.965331 3.575779 8.174477 4.520964 46 H 2.783333 4.825964 4.219036 8.617585 5.117529 47 H 2.696797 4.495077 4.407382 9.461087 5.596120 48 H 3.447936 5.727178 5.426945 10.282555 6.553584 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431621 1.405083 0.000000 25 C 2.419532 2.795017 2.418304 1.388978 0.000000 26 C 8.090765 9.134323 9.087128 7.969689 6.755728 27 C 8.762838 9.673855 9.427548 8.197083 7.108369 28 C 10.147707 11.059977 10.790502 9.538666 8.473254 29 C 10.909489 11.921267 11.778244 10.581019 9.434388 30 C 10.386937 11.498052 11.517642 10.414934 9.179877 31 C 9.029351 10.163234 10.242926 9.191859 7.925911 32 H 8.044415 8.501806 8.226161 7.444654 6.926574 33 H 9.171605 10.142483 10.207467 9.301058 8.237790 34 H 5.156038 6.048700 5.889385 4.761521 3.569447 35 H 6.828002 8.099911 8.429694 7.566375 6.188228 36 H 2.935334 4.260006 5.289009 5.300796 4.301868 37 H 1.084498 2.134342 3.394887 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413951 3.879287 39 H 3.879021 3.414218 2.160686 1.084415 2.149898 40 H 3.401333 3.878319 3.399846 2.143782 1.083320 41 H 8.322551 9.119259 8.741627 7.459323 6.471892 42 H 11.986299 12.987493 12.816042 11.598427 10.473242 43 H 11.113318 12.276692 12.379622 11.322993 10.055214 44 H 7.136161 8.296142 8.605166 7.817195 6.576787 45 H 5.475756 6.574999 6.865591 6.132297 4.939232 46 H 6.475633 7.465735 7.348859 6.189759 4.957758 47 H 6.793426 7.952801 8.114278 7.149290 5.835339 48 H 7.861126 8.967499 8.972678 7.858025 6.572936 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414934 1.389167 0.000000 29 C 2.837259 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388021 32 H 5.660108 5.658343 6.479984 7.237100 7.239373 33 H 3.229427 3.776240 4.193404 4.175892 3.676895 34 H 3.210887 3.627948 5.015642 5.902029 5.658127 35 H 2.778791 4.058498 5.016810 5.076688 4.122360 36 H 7.340247 8.358106 9.645214 10.074171 9.254957 37 H 8.397458 9.209618 10.580916 11.229465 10.583164 38 H 10.114405 10.699537 12.087890 12.919718 12.450273 39 H 8.187025 8.230257 9.519035 10.653890 10.629266 40 H 5.932188 6.168480 7.511453 8.522069 8.359728 41 H 2.152077 1.081698 2.148056 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167896 1.084014 44 H 2.758855 4.014586 4.956432 5.015584 4.076527 45 H 3.476255 4.509009 5.736310 6.162093 5.454218 46 H 3.342736 3.675031 4.753569 5.458627 5.240263 47 H 4.027754 4.748738 5.659803 5.981439 5.425780 48 H 2.688133 3.215965 3.950528 4.257813 3.867100 31 32 33 34 35 31 C 0.000000 32 H 6.498904 0.000000 33 H 3.163575 4.168756 0.000000 34 H 4.453513 5.059548 5.025329 0.000000 35 H 2.850644 7.157395 4.812733 3.496329 0.000000 36 H 7.894537 8.824434 8.582948 5.266664 5.222685 37 H 9.203266 8.505321 9.346010 5.688803 6.844165 38 H 11.099612 9.264325 10.982376 7.073704 8.968823 39 H 9.482278 7.487119 9.576171 5.039408 8.101444 40 H 7.164283 6.544587 7.650263 2.775513 5.646165 41 H 3.373454 5.329225 4.336139 3.191399 4.540331 42 H 3.394394 8.017681 4.940582 6.955404 6.083202 43 H 2.138519 8.022210 4.160926 6.578088 4.592639 44 H 2.827290 5.171605 2.681588 3.654272 2.569334 45 H 4.122823 4.618246 3.791367 2.566100 3.037010 46 H 4.264657 7.483674 6.335276 2.682043 3.066777 47 H 4.447873 8.650110 6.896274 3.908420 2.516519 48 H 3.083905 7.940412 5.817851 3.772994 2.478472 36 37 38 39 40 36 H 0.000000 37 H 2.311026 0.000000 38 H 4.717464 2.457603 0.000000 39 H 6.315051 4.963268 4.309954 0.000000 40 H 4.775860 4.305088 4.962598 2.472445 0.000000 41 H 8.262924 8.879446 10.166700 7.390346 5.486524 42 H 11.135696 12.311862 13.991286 11.630484 9.540955 43 H 9.762360 11.226497 13.197599 11.589915 9.277243 44 H 6.055146 7.154939 9.107238 8.325655 6.127631 45 H 4.870375 5.587716 7.397909 6.693705 4.615789 46 H 5.836256 6.909125 8.488981 6.415737 4.083464 47 H 5.385172 6.976319 8.878877 7.569341 5.185172 48 H 6.721882 8.138888 9.954738 8.123784 5.739794 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527805 0.000000 44 H 4.501526 6.016089 4.552076 0.000000 45 H 4.589037 7.221058 6.102811 1.771128 0.000000 46 H 3.520779 6.411479 6.072198 4.786533 4.434701 47 H 4.920852 6.893777 6.002644 4.923273 4.845971 48 H 3.580985 5.152660 4.559980 4.434715 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770304 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): 0.2270615 0.0712602 0.0647991 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 3103.1645951804 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000135 0.000022 -0.000008 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1357 741. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3682 3680. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.75D-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 -0.000000090 0.000001419 0.000000730 2 9 0.000000149 0.000001683 0.000001391 3 9 -0.000001435 -0.000000146 -0.000000301 4 8 -0.000000263 -0.000000207 -0.000000622 5 7 0.000001803 -0.000001511 0.000001067 6 7 0.000000791 -0.000001238 -0.000000446 7 7 0.000002023 -0.000001491 0.000000610 8 7 -0.000000204 0.000000513 -0.000000521 9 7 -0.000000430 -0.000002708 -0.000001697 10 6 0.000002115 -0.000000381 -0.000001110 11 6 0.000000879 -0.000000338 0.000000004 12 6 0.000001422 0.000001259 0.000000156 13 6 -0.000000510 -0.000000353 0.000000850 14 6 0.000000699 0.000002097 0.000000312 15 6 -0.000001703 0.000000776 0.000000132 16 6 -0.000000390 0.000000658 0.000000685 17 6 0.000000416 0.000000837 0.000000781 18 6 -0.000000574 0.000000137 0.000000622 19 6 -0.000000441 -0.000002297 -0.000001432 20 6 -0.000000072 -0.000000360 -0.000000463 21 6 0.000000358 -0.000000599 0.000000167 22 6 -0.000000187 -0.000000908 -0.000000755 23 6 0.000000119 -0.000001770 -0.000000995 24 6 -0.000000858 -0.000001492 -0.000000867 25 6 -0.000000573 -0.000000971 -0.000000810 26 6 0.000000116 0.000000473 -0.000000065 27 6 -0.000000796 -0.000000030 0.000000142 28 6 -0.000000638 0.000000362 -0.000000706 29 6 -0.000000303 0.000000717 0.000000364 30 6 -0.000000341 0.000001309 0.000000981 31 6 0.000000277 0.000001157 -0.000000026 32 1 0.000001892 -0.000002175 -0.000000422 33 1 0.000001834 0.000000174 0.000000385 34 1 -0.000000641 -0.000000221 0.000000016 35 1 -0.000000138 0.000001574 0.000000713 36 1 0.000000279 0.000001019 0.000000672 37 1 0.000000524 0.000000025 0.000000078 38 1 0.000000449 -0.000001128 -0.000000468 39 1 -0.000000884 -0.000001997 -0.000001409 40 1 -0.000000781 -0.000000927 -0.000000697 41 1 -0.000000842 -0.000000297 -0.000000387 42 1 -0.000000623 0.000000914 0.000000340 43 1 0.000000046 0.000001788 0.000001065 44 1 0.000001112 0.000000764 0.000000815 45 1 0.000000776 0.000000055 0.000000409 46 1 -0.000001489 0.000000765 -0.000000025 47 1 -0.000001486 0.000001752 0.000000465 48 1 -0.000001385 0.000001319 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000972 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 0.000000903 RMS 0.000000166 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 23 24 25 27 26 28 29 30 DE= -9.78D-11 DEPred=-2.09D-10 R= 4.67D-01 Trust test= 4.67D-01 RLast= 2.82D-04 DXMaxT set to 6.34D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00002 0.00218 0.00231 0.00337 0.00404 Eigenvalues --- 0.00719 0.00900 0.00954 0.01264 0.01556 Eigenvalues --- 0.01734 0.01785 0.01940 0.01976 0.02016 Eigenvalues --- 0.02057 0.02083 0.02104 0.02116 0.02134 Eigenvalues --- 0.02145 0.02155 0.02163 0.02169 0.02189 Eigenvalues --- 0.02196 0.02210 0.02214 0.02245 0.02390 Eigenvalues --- 0.02419 0.02521 0.03065 0.03817 0.04310 Eigenvalues --- 0.04698 0.04766 0.05096 0.05175 0.05506 Eigenvalues --- 0.05559 0.05818 0.06550 0.06601 0.07193 Eigenvalues --- 0.07435 0.07960 0.08287 0.09581 0.10622 Eigenvalues --- 0.13339 0.14069 0.14957 0.15759 0.15959 Eigenvalues --- 0.15968 0.15985 0.16001 0.16004 0.16006 Eigenvalues --- 0.16015 0.16032 0.16160 0.16951 0.18075 Eigenvalues --- 0.19118 0.19315 0.20560 0.21070 0.22026 Eigenvalues --- 0.22177 0.22552 0.23057 0.23309 0.23393 Eigenvalues --- 0.23861 0.24171 0.24577 0.24763 0.24841 Eigenvalues --- 0.24932 0.25009 0.25437 0.25666 0.26382 Eigenvalues --- 0.26826 0.27843 0.28286 0.29467 0.29550 Eigenvalues --- 0.31586 0.33491 0.33914 0.34166 0.34375 Eigenvalues --- 0.34554 0.34816 0.34904 0.35072 0.35328 Eigenvalues --- 0.35384 0.35428 0.35459 0.35478 0.35545 Eigenvalues --- 0.35757 0.35863 0.36031 0.36255 0.36574 Eigenvalues --- 0.37109 0.37958 0.40465 0.41346 0.42128 Eigenvalues --- 0.42685 0.43008 0.44143 0.44795 0.45194 Eigenvalues --- 0.45801 0.46098 0.46346 0.46851 0.47349 Eigenvalues --- 0.47712 0.48210 0.48788 0.49722 0.49863 Eigenvalues --- 0.51043 0.51657 0.52633 0.53984 0.57351 Eigenvalues --- 0.63122 0.65895 1.25279 Eigenvalue 1 is 1.97D-05 Eigenvector: D75 D76 D73 D74 D15 1 -0.48182 -0.48117 -0.45720 -0.45654 0.08066 D5 D16 D13 D6 D7 1 -0.08054 0.07598 0.07476 -0.07465 -0.07331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-1.86486737D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07948 0.02783 0.89269 Iteration 1 RMS(Cart)= 0.00007001 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67079 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 -0.00001 -0.00001 2.57336 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 -0.00001 2.74758 R10 2.50383 0.00000 0.00000 0.00001 0.00001 2.50383 R11 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00001 0.00001 2.61979 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00001 0.00001 2.95363 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 -0.00002 -0.00002 2.97925 R22 2.89499 0.00000 0.00000 0.00000 0.00001 2.89500 R23 2.91587 0.00000 0.00000 0.00001 0.00001 2.91588 R24 2.85513 0.00000 0.00000 0.00001 0.00001 2.85514 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06462 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70628 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65734 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62297 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86218 0.00000 0.00000 -0.00001 -0.00001 1.86216 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11170 0.00000 0.00000 0.00001 0.00002 2.11171 A5 2.26187 0.00000 -0.00001 -0.00001 -0.00002 2.26185 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 -0.00001 -0.00001 2.12172 A11 2.15023 0.00000 0.00000 0.00001 0.00001 2.15024 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14587 0.00000 0.00000 0.00001 0.00001 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97740 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00001 0.00001 1.85715 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 -0.00001 -0.00001 1.91194 A20 1.89581 0.00000 0.00000 0.00000 -0.00001 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00001 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94970 0.00000 0.00000 0.00001 0.00001 1.94971 A28 1.93470 0.00000 0.00000 0.00001 0.00001 1.93471 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91057 0.00000 0.00000 -0.00001 -0.00001 1.91055 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89785 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A34 1.92427 0.00000 0.00000 -0.00001 -0.00001 1.92426 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A36 1.89587 0.00000 0.00000 0.00000 0.00000 1.89588 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 A41 2.16332 0.00000 0.00000 0.00000 0.00000 2.16332 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10396 0.00000 0.00000 -0.00001 -0.00001 2.10395 A44 2.24759 0.00000 0.00000 0.00001 0.00000 2.24759 A45 1.98887 0.00000 0.00000 0.00000 0.00000 1.98887 A46 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A47 2.20634 0.00000 0.00000 0.00001 0.00000 2.20635 A48 2.11549 0.00000 0.00000 0.00000 0.00000 2.11548 A49 2.09629 0.00000 0.00000 0.00000 0.00001 2.09630 A50 2.07141 0.00000 0.00000 0.00000 0.00000 2.07140 A51 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A54 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A55 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A58 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A61 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A62 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A63 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A64 2.08329 0.00000 0.00000 0.00000 0.00001 2.08330 A65 2.08989 0.00000 0.00000 -0.00001 -0.00001 2.08989 A66 2.10446 0.00000 0.00000 0.00000 0.00000 2.10447 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.03893 0.00000 0.00000 0.00000 0.00000 2.03893 A69 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A72 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A73 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A74 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A75 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 A76 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A77 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.12075 0.00000 0.00000 0.00000 0.00000 2.12076 A80 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A81 2.08091 0.00000 0.00000 0.00000 0.00000 2.08091 A82 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 A83 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14238 0.00000 0.00000 0.00000 0.00000 3.14237 D1 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D2 3.11471 0.00000 0.00000 -0.00001 -0.00001 3.11470 D3 0.00615 0.00000 0.00000 0.00000 0.00000 0.00614 D4 -3.11385 0.00000 0.00001 -0.00001 -0.00001 -3.11386 D5 1.26332 0.00000 -0.00001 0.00003 0.00001 1.26334 D6 -0.83830 0.00000 -0.00001 0.00002 0.00001 -0.83829 D7 -2.93742 0.00000 -0.00001 0.00002 0.00001 -2.93741 D8 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D9 3.12368 0.00000 0.00001 0.00002 0.00003 3.12371 D10 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D11 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D12 -3.12243 0.00000 -0.00001 -0.00002 -0.00004 -3.12247 D13 0.02921 0.00000 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0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.642150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976446 6.704917 2 9 0 -1.998100 10.821464 2.785469 3 9 0 2.381716 9.348555 -0.089191 4 8 0 1.104266 8.428613 4.462851 5 7 0 1.121967 11.240812 5.080597 6 7 0 2.155424 10.965613 5.923586 7 7 0 2.676558 12.712281 4.569585 8 7 0 -0.489614 7.369621 6.503808 9 7 0 3.757928 4.170083 12.011503 10 6 0 3.055944 11.872932 5.575177 11 6 0 1.455825 12.281271 4.285855 12 6 0 -0.097107 10.448888 5.107183 13 6 0 -0.043293 9.199635 4.169412 14 6 0 -1.346419 8.337005 4.377376 15 6 0 -1.369015 7.104293 3.449575 16 6 0 -1.470299 7.887805 5.814601 17 6 0 -2.190708 7.267762 8.068814 18 6 0 -0.869732 7.017360 7.789632 19 6 0 2.975553 4.654536 11.298442 20 6 0 0.119040 6.417397 8.703093 21 6 0 -0.124905 6.329981 10.085727 22 6 0 0.804448 5.751427 10.938681 23 6 0 2.012197 5.249838 10.421810 24 6 0 2.271068 5.338426 9.043625 25 6 0 1.332104 5.916371 8.198883 26 6 0 0.076120 9.648573 2.709577 27 6 0 1.189967 9.288093 1.942720 28 6 0 1.292501 9.713821 0.624375 29 6 0 0.322122 10.497406 0.013469 30 6 0 -0.793637 10.864797 0.764921 31 6 0 -0.893413 10.438826 2.082187 32 1 0 4.016610 11.935497 6.068053 33 1 0 0.789584 12.687237 3.538287 34 1 0 0.936852 7.991210 5.321485 35 1 0 -2.205923 8.969141 4.142157 36 1 0 -2.741376 7.061584 8.974447 37 1 0 -1.041188 6.731479 10.504486 38 1 0 0.606286 5.692312 12.003072 39 1 0 3.201865 4.952532 8.642804 40 1 0 1.530667 5.976457 7.135613 41 1 0 1.968640 8.678210 2.380650 42 1 0 0.438487 10.809188 -1.017937 43 1 0 -1.584638 11.474660 0.343649 44 1 0 -0.933922 11.092009 4.832705 45 1 0 -0.231216 10.124642 6.139337 46 1 0 -0.487814 6.482626 3.622098 47 1 0 -2.262443 6.503948 3.639723 48 1 0 -1.380308 7.410346 2.401071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941302 0.000000 3 F 8.761820 5.442051 0.000000 4 O 4.679367 4.261928 4.816561 0.000000 5 N 5.486756 3.895932 5.647505 2.879304 0.000000 6 N 5.991492 5.207718 6.230536 3.110475 1.361764 7 N 7.678682 5.348896 5.753762 4.564352 2.200706 8 N 2.569224 5.293090 7.458442 2.797753 4.428188 9 N 9.381973 12.747252 13.233947 9.064168 10.246022 10 C 7.271023 5.867829 6.237959 4.112135 2.093908 11 C 6.636450 4.038786 5.347815 3.872712 1.351159 12 C 4.118914 3.023730 5.861535 2.437206 1.453957 13 C 4.066654 2.892560 4.902912 1.413320 2.520812 14 C 2.865242 3.021820 5.905290 2.453886 3.875506 15 C 3.734547 3.828073 5.623838 2.982896 5.096666 16 C 1.753220 4.249774 7.199068 2.957717 4.301310 17 C 1.726942 6.370214 9.580700 5.020697 5.973975 18 C 2.557614 6.386397 8.836415 4.117739 5.398452 19 C 8.220751 11.629228 12.331450 8.029363 9.245345 20 C 4.001900 7.674396 9.540212 4.795342 6.115036 21 C 4.720283 8.773600 10.905224 6.126325 7.121958 22 C 6.097756 10.001721 11.706454 7.013814 8.034383 23 C 6.793533 10.268360 11.287922 6.814554 8.075447 24 C 6.323114 9.351686 9.975054 5.647492 7.201679 25 C 5.005309 8.028402 9.031818 4.507904 6.173940 26 C 5.299679 2.384077 3.638528 2.370519 3.041506 27 C 6.463061 3.636651 2.356392 2.664040 3.696486 28 C 7.630787 4.089652 1.352400 4.052294 4.713671 29 C 7.875387 3.629384 2.360576 4.968767 5.183453 30 C 6.956846 2.352705 3.620962 4.817854 4.736664 31 C 5.637250 1.364314 4.077994 3.701249 3.700730 32 H 8.062549 6.942130 6.875813 4.832873 3.136338 33 H 6.812784 3.437882 5.180760 4.369179 2.140407 34 H 4.152159 4.801631 5.762415 0.978060 3.263772 35 H 2.854704 2.305405 6.252574 3.369327 4.137149 36 H 2.458404 7.279603 10.659543 6.083768 6.895900 37 H 4.442751 8.787883 11.436405 6.632088 7.377797 38 H 6.792279 10.865322 12.757080 8.036806 8.886644 39 H 7.147769 9.787358 9.810474 5.827097 7.520489 40 H 4.951145 7.406082 8.018300 3.652197 5.666001 41 H 6.607672 4.526858 2.592318 2.268260 3.817525 42 H 8.907273 4.516969 2.602337 6.012441 6.151875 43 H 7.392211 2.561269 4.521021 5.785882 5.460684 44 H 4.170167 2.323111 6.185317 3.374119 2.076119 45 H 3.532651 3.854331 6.798844 2.733246 2.048870 46 H 4.235146 4.669736 5.497402 2.651122 5.230578 47 H 3.475015 4.409146 6.600364 3.964417 5.997352 48 H 4.625611 3.487858 4.910284 3.385397 5.302236 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501561 6.504605 0.000000 9 N 9.263368 11.380713 7.655936 0.000000 10 C 1.324972 1.363692 5.806302 10.062453 0.000000 11 C 2.214172 1.325316 5.729604 11.435764 2.095107 12 C 2.451004 3.620108 3.403896 10.097243 3.491225 13 C 3.321169 4.460539 2.999593 10.062011 4.327581 14 C 4.643625 5.946791 2.488305 10.084517 5.772201 15 C 5.783787 7.005041 3.189370 10.402006 6.843855 16 C 4.757169 6.482442 1.305858 8.919495 6.035349 17 C 6.096308 8.098003 2.313728 7.779889 7.413040 18 C 5.312476 7.441572 1.386333 6.880873 6.625052 19 C 8.330149 10.502103 6.509038 1.164157 9.212354 20 C 5.706031 7.953134 2.472659 5.407171 6.940613 21 C 6.634185 8.888744 3.747534 4.842536 7.822223 22 C 7.359623 9.618922 4.895022 3.517760 8.444479 23 C 7.274931 9.506733 5.109137 2.596261 8.273127 24 C 6.435313 8.634535 4.265886 3.519102 7.439484 25 C 5.599078 7.820725 2.881643 4.844607 6.733206 26 C 4.048205 4.428117 4.462048 11.405937 4.694549 27 C 4.426452 4.564585 5.225424 11.583127 4.833012 28 C 5.513008 5.145003 6.575632 12.902637 5.681719 29 C 6.205618 5.586344 7.250273 13.992590 6.348106 30 C 5.942975 5.470916 6.726330 13.857184 6.242930 31 C 4.932470 4.909220 5.397575 12.630259 5.463978 32 H 2.103701 2.155119 6.429865 9.782288 1.081536 33 H 3.243325 2.150552 6.221552 12.375313 3.154108 34 H 3.270248 5.087282 1.954244 8.204622 4.429749 35 H 5.116712 6.167042 3.328900 10.978391 6.178413 36 H 6.966194 8.982605 3.356990 7.734690 8.265169 37 H 7.009341 9.209488 4.088628 5.644764 8.217001 38 H 8.195589 10.431812 5.852885 3.500014 9.247633 39 H 6.681790 8.779564 4.903533 3.502795 7.571232 40 H 5.172138 7.298554 2.534091 5.656675 6.287277 41 H 4.221315 4.643955 4.975525 10.783232 4.646879 42 H 7.152419 6.312776 8.322779 14.995424 7.172990 43 H 6.736683 6.127645 7.483180 14.766133 7.004463 44 H 3.278728 3.966117 4.104408 11.020964 4.132812 45 H 2.539652 4.197040 2.791012 9.265656 3.765662 46 H 5.690407 7.051212 3.015131 9.682783 6.740040 47 H 6.681320 7.987601 3.477830 10.572535 7.801103 48 H 6.127760 7.019340 4.198505 11.369309 7.047691 11 12 13 14 15 11 C 0.000000 12 C 2.538465 0.000000 13 C 3.428906 1.562991 0.000000 14 C 4.839234 2.559970 1.576553 0.000000 15 C 5.956524 3.943567 2.581891 1.543017 0.000000 16 C 5.495618 2.990860 2.542419 1.510875 2.493491 17 C 7.262455 4.824311 4.852716 3.934821 4.694600 18 C 6.737465 4.423558 4.307124 3.689469 4.369546 19 C 10.471535 9.019282 8.977439 8.952160 9.299531 20 C 7.462171 5.406496 5.321791 4.954219 5.503234 21 C 8.459024 6.461585 6.576045 6.172967 6.796020 22 C 9.344691 7.542235 7.644070 7.373070 7.914600 23 C 9.348826 7.728166 7.675833 7.572720 7.967663 24 C 8.456010 6.871728 6.634994 6.622051 6.903758 25 C 7.472553 5.669652 5.376632 5.257173 5.591344 26 C 3.364422 2.533580 1.531968 2.554483 3.018174 27 C 3.810522 3.608023 2.546942 3.642166 3.686187 28 C 4.474920 4.750463 3.823090 4.790046 4.677078 29 C 4.766627 5.111167 4.369164 5.147334 5.116637 30 C 4.411740 4.417394 3.863463 4.443550 4.656159 31 C 3.710751 3.128067 2.571927 3.144958 3.635252 32 H 3.139014 4.478387 5.250961 6.676048 7.694277 33 H 1.080529 2.873650 3.640793 4.918445 5.986375 34 H 4.443702 2.674917 1.936039 2.494843 3.099627 35 H 4.939560 2.751005 2.175049 1.092552 2.158180 36 H 8.175851 5.781152 5.910946 4.970480 5.692927 37 H 8.700956 6.621276 6.871735 6.341321 7.072356 38 H 10.182904 8.406727 8.607525 8.304137 8.891445 39 H 8.702992 7.320775 6.969947 7.094746 7.245180 40 H 6.919350 5.173666 4.654522 4.632244 4.823593 41 H 4.107899 3.851830 2.742157 3.884965 3.841842 42 H 5.597519 6.159040 5.452648 6.197337 6.078814 43 H 5.043414 5.094724 4.710409 5.115915 5.365946 44 H 2.724754 1.090505 2.194141 2.822680 4.243139 45 H 3.306441 1.090166 2.184389 2.746603 4.201417 46 H 6.151633 4.253159 2.807007 2.178616 1.092131 47 H 6.900758 4.733357 3.531562 2.177919 1.093062 48 H 5.943229 4.266425 2.848894 2.183032 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.240335 1.373179 0.000000 19 C 7.764801 6.629457 5.716721 0.000000 20 C 3.609914 2.541725 1.473783 4.243016 0.000000 21 C 4.741246 3.035608 2.509843 3.727014 1.406709 22 C 5.999565 4.416601 3.784439 2.458921 2.431287 23 C 6.349254 5.222358 4.284625 1.432104 2.810912 24 C 5.560913 4.957826 3.775704 2.459310 2.431330 25 C 4.174304 3.775365 2.495544 3.728327 1.405980 26 C 3.890102 6.287145 5.798696 10.349673 6.809154 27 C 4.901968 7.282837 6.601891 10.591869 7.422292 28 C 6.156773 8.575291 7.955316 11.931669 8.803925 29 C 6.608776 9.035125 8.602321 12.981927 9.601941 30 C 5.900816 8.260588 8.009689 12.795671 9.144775 31 C 4.557568 6.897705 6.654466 11.548431 7.812384 32 H 6.823065 8.020074 7.143405 9.025141 7.251476 33 H 5.772628 7.666715 7.278377 11.380806 8.150812 34 H 2.459316 4.225260 3.209966 7.142388 3.818504 35 H 2.123088 4.279434 4.347290 9.832391 5.720051 36 H 3.504697 1.079777 2.215581 6.624055 2.944587 37 H 4.849355 2.746178 2.735244 4.591107 2.165593 38 H 6.886912 5.077755 4.656979 2.680841 3.413652 39 H 6.200296 5.896575 4.644278 2.681871 3.413689 40 H 3.795276 4.048082 2.696875 4.600468 2.155020 41 H 4.923725 7.186428 6.330234 9.835184 6.964594 42 H 7.672127 10.100664 9.677948 14.000345 10.671846 43 H 6.542930 8.817227 8.707541 13.686377 9.917597 44 H 3.393927 5.164956 5.034908 9.926268 6.159596 45 H 2.577638 3.965381 3.575804 8.174460 4.520972 46 H 2.783321 4.825927 4.219021 8.617602 5.117522 47 H 2.696785 4.495043 4.407378 9.461126 5.596130 48 H 3.447935 5.727162 5.426943 10.282569 6.553585 21 22 23 24 25 21 C 0.000000 22 C 1.387786 0.000000 23 C 2.418029 1.406202 0.000000 24 C 2.794610 2.431621 1.405083 0.000000 25 C 2.419531 2.795017 2.418305 1.388979 0.000000 26 C 8.090801 9.134351 9.087124 7.969651 6.755687 27 C 8.762870 9.673879 9.427541 8.197042 7.108325 28 C 10.147739 11.060003 10.790498 9.538629 8.473214 29 C 10.909521 11.921292 11.778238 10.580981 9.434348 30 C 10.386972 11.498079 11.517638 10.414900 9.179841 31 C 9.029390 10.163264 10.242924 9.191825 7.925875 32 H 8.044605 8.501983 8.226233 7.444615 6.926535 33 H 9.171694 10.142559 10.207477 9.300998 8.237724 34 H 5.156066 6.048723 5.889381 4.761483 3.569397 35 H 6.828018 8.099923 8.429697 7.566368 6.188219 36 H 2.935321 4.259999 5.289021 5.300817 4.301890 37 H 1.084497 2.134338 3.394886 3.878885 3.407744 38 H 2.148830 1.084292 2.161656 3.413951 3.879287 39 H 3.879019 3.414219 2.160686 1.084414 2.149897 40 H 3.401334 3.878319 3.399843 2.143778 1.083319 41 H 8.322580 9.119281 8.741618 7.459280 6.471844 42 H 11.986329 12.987517 12.816036 11.598389 10.473203 43 H 11.113354 12.276719 12.379619 11.322960 10.055181 44 H 7.136222 8.296185 8.605154 7.817130 6.576720 45 H 5.475834 6.575052 6.865581 6.132225 4.939154 46 H 6.475608 7.465720 7.348871 6.189796 4.957792 47 H 6.793402 7.952792 8.114312 7.149358 5.835406 48 H 7.861118 8.967495 8.972689 7.858048 6.572957 26 27 28 29 30 26 C 0.000000 27 C 1.399525 0.000000 28 C 2.414934 1.389169 0.000000 29 C 2.837257 2.436719 1.388829 0.000000 30 C 2.453032 2.794261 2.386728 1.394481 0.000000 31 C 1.399325 2.384137 2.725631 2.400114 1.388018 32 H 5.660110 5.658359 6.479988 7.237080 7.239343 33 H 3.229438 3.776285 4.193448 4.175910 3.676879 34 H 3.210884 3.627950 5.015647 5.902028 5.658124 35 H 2.778782 4.058487 5.016802 5.076678 4.122352 36 H 7.340259 8.358109 9.645218 10.074176 9.254968 37 H 8.397525 9.209677 10.580976 11.229526 10.583228 38 H 10.114451 10.699579 12.087934 12.919761 12.450318 39 H 8.186957 8.230184 9.518967 10.653823 10.629203 40 H 5.932112 6.168399 7.511381 8.522001 8.359664 41 H 2.152076 1.081698 2.148059 3.409404 3.875812 42 H 3.920803 3.412323 2.150897 1.083766 2.167904 43 H 3.419111 3.877698 3.384861 2.167897 1.084013 44 H 2.758870 4.014602 4.956450 5.015599 4.076539 45 H 3.476255 4.509009 5.736313 6.162093 5.454218 46 H 3.342745 3.675038 4.753577 5.458632 5.240269 47 H 4.027743 4.748728 5.659791 5.981421 5.425761 48 H 2.688126 3.215950 3.950513 4.257799 3.867092 31 32 33 34 35 31 C 0.000000 32 H 6.498882 0.000000 33 H 3.163552 4.168755 0.000000 34 H 4.453510 5.059612 5.025351 0.000000 35 H 2.850638 7.157392 4.812687 3.496312 0.000000 36 H 7.894555 8.824542 8.582977 5.266660 5.222692 37 H 9.203336 8.505590 9.346160 5.688854 6.844192 38 H 11.099660 9.264562 10.982493 7.073741 8.968841 39 H 9.482216 7.486985 9.576056 5.039345 8.101428 40 H 7.164219 6.544445 7.650133 2.775411 5.646153 41 H 3.373454 5.329263 4.336196 3.191405 4.540321 42 H 3.394391 8.017655 4.940599 6.955404 6.083194 43 H 2.138518 8.022166 4.160888 6.578084 4.592634 44 H 2.827303 5.171588 2.681557 3.654265 2.569321 45 H 4.122824 4.618258 3.791357 2.566086 3.037001 46 H 4.264664 7.483738 6.335296 2.682054 3.066776 47 H 4.447857 8.650146 6.896247 3.908422 2.516507 48 H 3.083901 7.940433 5.817841 3.772990 2.478480 36 37 38 39 40 36 H 0.000000 37 H 2.310980 0.000000 38 H 4.717448 2.457600 0.000000 39 H 6.315078 4.963266 4.309954 0.000000 40 H 4.775894 4.305090 4.962597 2.472437 0.000000 41 H 8.262923 8.879501 10.166739 7.390270 5.486435 42 H 11.135700 12.311921 13.991328 11.630417 9.540888 43 H 9.762375 11.226563 13.197645 11.589855 9.277184 44 H 6.055183 7.155056 9.107311 8.325548 6.127516 45 H 4.870429 5.587856 7.397996 6.693587 4.615651 46 H 5.836213 6.909081 8.488955 6.415793 4.083535 47 H 5.385130 6.976260 8.878849 7.569437 5.185286 48 H 6.721861 8.138869 9.954728 8.123816 5.739835 41 42 43 44 45 41 H 0.000000 42 H 4.293347 0.000000 43 H 4.959364 2.527806 0.000000 44 H 4.501540 6.016105 4.552085 0.000000 45 H 4.589037 7.221058 6.102810 1.771124 0.000000 46 H 3.520788 6.411483 6.072204 4.786543 4.434705 47 H 4.920848 6.893759 6.002624 4.923258 4.845965 48 H 3.580970 5.152646 4.559976 4.434720 4.760509 46 47 48 46 H 0.000000 47 H 1.774845 0.000000 48 H 1.774294 1.770304 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): 0.2270602 0.0712602 0.0647989 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 3103.1626064268 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000047 -0.000024 0.000033 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3024 2551. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3308 3023. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.85D-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 0.000000600 0.000001414 0.000000840 2 9 0.000001133 0.000001500 0.000000257 3 9 -0.000000950 -0.000000236 -0.000000820 4 8 -0.000001707 -0.000000271 -0.000000260 5 7 -0.000001146 0.000002078 -0.000002031 6 7 0.000004185 -0.000000061 -0.000000115 7 7 0.000000758 -0.000000251 -0.000002013 8 7 -0.000001103 0.000000138 0.000001032 9 7 -0.000001124 -0.000002432 -0.000002193 10 6 0.000000759 -0.000005037 0.000002782 11 6 0.000003987 -0.000000392 0.000001599 12 6 0.000000256 -0.000002518 0.000000813 13 6 0.000002607 0.000002792 -0.000001043 14 6 -0.000003113 -0.000002057 0.000001793 15 6 -0.000000459 0.000003091 0.000001078 16 6 0.000001255 0.000001483 -0.000000170 17 6 -0.000001639 0.000001319 0.000000427 18 6 0.000001483 0.000000882 -0.000002243 19 6 0.000000717 -0.000002707 -0.000000908 20 6 -0.000000378 -0.000000683 0.000001185 21 6 0.000000309 -0.000000044 -0.000001368 22 6 0.000001920 -0.000001869 -0.000001218 23 6 -0.000001840 -0.000000979 -0.000000579 24 6 -0.000000997 -0.000001266 -0.000001071 25 6 -0.000000195 -0.000001685 -0.000000220 26 6 -0.000001020 0.000001069 0.000001050 27 6 0.000000051 0.000000209 -0.000001146 28 6 -0.000000969 -0.000000473 0.000001781 29 6 -0.000001019 0.000001464 -0.000000071 30 6 0.000000768 0.000001068 -0.000000091 31 6 -0.000000609 0.000000679 0.000002632 32 1 0.000002415 -0.000001330 -0.000000894 33 1 0.000001051 -0.000000019 0.000000354 34 1 0.000000508 -0.000000684 0.000000088 35 1 -0.000000492 0.000001711 0.000000715 36 1 0.000000274 0.000000806 0.000001195 37 1 0.000000087 0.000000243 0.000000323 38 1 0.000000296 -0.000001156 -0.000000344 39 1 -0.000000831 -0.000002112 -0.000001301 40 1 -0.000001042 -0.000000549 -0.000001265 41 1 -0.000000847 -0.000000338 -0.000000538 42 1 -0.000000789 0.000001029 0.000000138 43 1 -0.000000276 0.000001951 0.000000829 44 1 0.000000798 0.000000904 0.000000095 45 1 0.000001504 0.000000539 0.000000679 46 1 -0.000001574 0.000000494 -0.000000047 47 1 -0.000002041 0.000000857 0.000000363 48 1 -0.000001563 0.000001429 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005037 RMS 0.000001403 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 0.000002183 RMS 0.000000483 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 23 24 25 27 26 28 29 30 31 DE= 1.77D-10 DEPred=-5.64D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00003 0.00181 0.00230 0.00296 0.00454 Eigenvalues --- 0.00790 0.00914 0.00989 0.01353 0.01563 Eigenvalues --- 0.01726 0.01784 0.01954 0.01982 0.02020 Eigenvalues --- 0.02072 0.02083 0.02111 0.02123 0.02133 Eigenvalues --- 0.02145 0.02159 0.02163 0.02170 0.02188 Eigenvalues --- 0.02196 0.02211 0.02216 0.02247 0.02404 Eigenvalues --- 0.02422 0.02504 0.03090 0.04062 0.04334 Eigenvalues --- 0.04712 0.04935 0.05090 0.05222 0.05487 Eigenvalues --- 0.05554 0.05901 0.06548 0.06633 0.07187 Eigenvalues --- 0.07454 0.08073 0.08291 0.09740 0.12342 Eigenvalues --- 0.13521 0.14559 0.15099 0.15751 0.15959 Eigenvalues --- 0.15968 0.15995 0.16000 0.16004 0.16011 Eigenvalues --- 0.16016 0.16024 0.16171 0.17170 0.18054 Eigenvalues --- 0.19151 0.19915 0.20526 0.21109 0.22018 Eigenvalues --- 0.22255 0.22576 0.23169 0.23294 0.23616 Eigenvalues --- 0.24003 0.24110 0.24570 0.24742 0.24842 Eigenvalues --- 0.24969 0.25010 0.25445 0.25689 0.26594 Eigenvalues --- 0.26718 0.27898 0.28340 0.29461 0.29704 Eigenvalues --- 0.31711 0.33440 0.33981 0.34106 0.34374 Eigenvalues --- 0.34560 0.34761 0.34904 0.35043 0.35340 Eigenvalues --- 0.35385 0.35423 0.35462 0.35472 0.35558 Eigenvalues --- 0.35705 0.35826 0.36010 0.36142 0.36554 Eigenvalues --- 0.37002 0.38082 0.40345 0.41497 0.42182 Eigenvalues --- 0.42608 0.43156 0.44396 0.44825 0.45360 Eigenvalues --- 0.45850 0.46080 0.46343 0.46885 0.47332 Eigenvalues --- 0.47637 0.48279 0.48847 0.49884 0.50038 Eigenvalues --- 0.51124 0.51658 0.52602 0.54116 0.57475 Eigenvalues --- 0.63024 0.65840 1.25264 Eigenvalue 1 is 2.77D-05 Eigenvector: D73 D74 D75 D76 D18 1 -0.39592 -0.38711 -0.38652 -0.37771 -0.24619 D19 D15 D16 D17 D14 1 -0.24505 -0.24245 -0.24131 -0.21790 -0.21416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-1.29501381D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03146 0.11014 -0.00651 0.86491 Iteration 1 RMS(Cart)= 0.00008346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31310 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67079 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57336 0.00000 0.00001 0.00000 0.00001 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 -0.00001 0.00000 -0.00001 2.50383 R11 2.57700 0.00000 0.00001 0.00000 0.00001 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61979 0.00000 -0.00001 0.00000 -0.00001 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04191 R18 2.95363 0.00000 0.00000 0.00000 -0.00001 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97925 0.00000 0.00002 0.00000 0.00002 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91588 0.00000 -0.00001 0.00000 -0.00001 2.91587 R24 2.85514 0.00000 -0.00001 0.00000 -0.00001 2.85513 R25 2.06462 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70628 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65734 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62297 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86216 0.00000 0.00001 0.00000 0.00001 1.86217 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11171 0.00000 -0.00001 0.00000 -0.00001 2.11170 A5 2.26185 0.00000 0.00001 0.00000 0.00001 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12172 0.00000 0.00001 0.00000 0.00001 2.12173 A11 2.15024 0.00000 -0.00001 0.00000 -0.00001 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 -0.00001 0.00000 -0.00001 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85715 0.00000 -0.00001 0.00000 -0.00001 1.85714 A18 1.92492 0.00000 0.00000 0.00000 -0.00001 1.92492 A19 1.91194 0.00000 0.00001 0.00000 0.00001 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00001 1.91710 A22 1.92330 0.00000 0.00000 0.00000 -0.00001 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94971 0.00000 -0.00001 0.00000 -0.00001 1.94970 A28 1.93471 0.00000 -0.00001 0.00000 -0.00001 1.93470 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91055 0.00000 0.00001 0.00000 0.00001 1.91056 A31 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A34 1.92426 0.00000 0.00001 0.00000 0.00001 1.92427 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A36 1.89588 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 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0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000537 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.001796D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978032 7.976410 6.704891 2 9 0 -1.998120 10.821441 2.785465 3 9 0 2.381738 9.348629 -0.089179 4 8 0 1.104266 8.428610 4.462839 5 7 0 1.121936 11.240805 5.080623 6 7 0 2.155401 10.965575 5.923600 7 7 0 2.676540 12.712271 4.569638 8 7 0 -0.489608 7.369605 6.503793 9 7 0 3.757920 4.170096 12.011508 10 6 0 3.055924 11.872891 5.575210 11 6 0 1.455803 12.281279 4.285905 12 6 0 -0.097132 10.448867 5.107188 13 6 0 -0.043295 9.199627 4.169406 14 6 0 -1.346419 8.336975 4.377358 15 6 0 -1.368981 7.104273 3.449550 16 6 0 -1.470296 7.887776 5.814580 17 6 0 -2.190706 7.267745 8.068796 18 6 0 -0.869726 7.017355 7.789616 19 6 0 2.975549 4.654550 11.298444 20 6 0 0.119046 6.417405 8.703085 21 6 0 -0.124835 6.330141 10.085739 22 6 0 0.804516 5.751587 10.938697 23 6 0 2.012195 5.249853 10.421810 24 6 0 2.271005 5.338296 9.043603 25 6 0 1.332045 5.916238 8.198857 26 6 0 0.076119 9.648583 2.709578 27 6 0 1.189978 9.288128 1.942725 28 6 0 1.292513 9.713870 0.624386 29 6 0 0.322126 10.497446 0.013479 30 6 0 -0.793644 10.864811 0.764927 31 6 0 -0.893422 10.438826 2.082190 32 1 0 4.016596 11.935444 6.068078 33 1 0 0.789559 12.687268 3.538351 34 1 0 0.936869 7.991211 5.321478 35 1 0 -2.205931 8.969100 4.142134 36 1 0 -2.741370 7.061555 8.974431 37 1 0 -1.041061 6.731763 10.504506 38 1 0 0.606404 5.692587 12.003104 39 1 0 3.201752 4.952290 8.642772 40 1 0 1.530554 5.976217 7.135570 41 1 0 1.968657 8.678253 2.380653 42 1 0 0.438491 10.809240 -1.017924 43 1 0 -1.584653 11.474664 0.343656 44 1 0 -0.933950 11.091981 4.832701 45 1 0 -0.231246 10.124616 6.139340 46 1 0 -0.487764 6.482626 3.622070 47 1 0 -2.262393 6.503897 3.639687 48 1 0 -1.380280 7.410333 2.401047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261927 4.816559 0.000000 5 N 5.486735 3.895942 5.647502 2.879308 0.000000 6 N 5.991465 5.207725 6.230510 3.110449 1.361768 7 N 7.678663 5.348922 5.753744 4.564340 2.200707 8 N 2.569223 5.293084 7.458447 2.797752 4.428169 9 N 9.381965 12.747245 13.233960 9.064172 10.246000 10 C 7.270995 5.867844 6.237927 4.112106 2.093910 11 C 6.636436 4.038816 5.347818 3.872718 1.351158 12 C 4.118893 3.023734 5.861531 2.437207 1.453960 13 C 4.066648 2.892562 4.902910 1.413318 2.520811 14 C 2.865236 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982880 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301298 17 C 1.726942 6.370199 9.580703 5.020695 5.973942 18 C 2.557611 6.386381 8.836416 4.117733 5.398415 19 C 8.220743 11.629219 12.331461 8.029366 9.245320 20 C 4.001896 7.674383 9.540218 4.795340 6.114999 21 C 4.720283 8.773538 10.905188 6.126276 7.121815 22 C 6.097756 10.001669 11.706425 7.013775 8.034258 23 C 6.793524 10.268349 11.287932 6.814555 8.075416 24 C 6.323102 9.351716 9.975105 5.647541 7.201749 25 C 5.005298 8.028438 9.031871 4.507962 6.174022 26 C 5.299672 2.384077 3.638529 2.370516 3.041505 27 C 6.463060 3.636651 2.356392 2.664037 3.696483 28 C 7.630784 4.089650 1.352401 4.052290 4.713668 29 C 7.875383 3.629383 2.360576 4.968765 5.183456 30 C 6.956837 2.352704 3.620960 4.817851 4.736670 31 C 5.637238 1.364312 4.077995 3.701245 3.700734 32 H 8.062525 6.942144 6.875768 4.832840 3.136343 33 H 6.812775 3.437922 5.180784 4.369197 2.140404 34 H 4.152169 4.801638 5.762416 0.978060 3.263760 35 H 2.854697 2.305407 6.252580 3.369330 4.137161 36 H 2.458410 7.279592 10.659548 6.083767 6.895869 37 H 4.442756 8.787777 11.436332 6.632002 7.377569 38 H 6.792282 10.865245 12.757027 8.036745 8.886464 39 H 7.147756 9.787423 9.810565 5.827185 7.520636 40 H 4.951122 7.406156 8.018396 3.652320 5.666186 41 H 6.607674 4.526859 2.592317 2.268258 3.817518 42 H 8.907268 4.516967 2.602337 6.012439 6.151879 43 H 7.392198 2.561266 4.521021 5.785879 5.460693 44 H 4.170150 2.323107 6.185303 3.374117 2.076121 45 H 3.532630 3.854334 6.798845 2.733255 2.048868 46 H 4.235164 4.669732 5.497397 2.651095 5.230562 47 H 3.475041 4.409163 6.600370 3.964403 5.997356 48 H 4.625617 3.487859 4.910294 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501521 6.504577 0.000000 9 N 9.263327 11.380666 7.655931 0.000000 10 C 1.324968 1.363696 5.806260 10.062394 0.000000 11 C 2.214172 1.325314 5.729589 11.435732 2.095108 12 C 2.451003 3.620112 3.403879 10.097228 3.491225 13 C 3.321149 4.460533 2.999590 10.062007 4.327561 14 C 4.643613 5.946796 2.488304 10.084513 5.772190 15 C 5.783757 7.005033 3.189373 10.402001 6.843825 16 C 4.757142 6.482428 1.305857 8.919490 6.035321 17 C 6.096266 8.097966 2.313730 7.779881 7.412993 18 C 5.312423 7.441527 1.386330 6.880869 6.624994 19 C 8.330104 10.502052 6.509034 1.164156 9.212292 20 C 5.705973 7.953081 2.472657 5.407168 6.940546 21 C 6.634012 8.888568 3.747517 4.842537 7.822031 22 C 7.359467 9.618758 4.895009 3.517759 8.444299 23 C 7.274880 9.506679 5.109131 2.596261 8.273061 24 C 6.435375 8.634601 4.265892 3.519101 7.439542 25 C 5.599152 7.820803 2.881655 4.844605 6.733275 26 C 4.048186 4.428114 4.462046 11.405936 4.694532 27 C 4.426425 4.564570 5.225426 11.583133 4.832981 28 C 5.512985 5.144993 6.575633 12.902644 5.681694 29 C 6.205607 5.586349 7.250274 13.992596 6.348098 30 C 5.942972 5.470933 6.726327 13.857183 6.242933 31 C 4.932465 4.909234 5.397569 12.630254 5.463979 32 H 2.103703 2.155118 6.429822 9.782224 1.081537 33 H 3.243326 2.150552 6.221547 12.375289 3.154111 34 H 3.270200 5.087251 1.954251 8.204617 4.429697 35 H 5.116712 6.167058 3.328900 10.978388 6.178416 36 H 6.966154 8.982569 3.356990 7.734672 8.265124 37 H 7.009082 9.209218 4.088600 5.644768 8.216717 38 H 8.195374 10.431579 5.852867 3.500014 9.247384 39 H 6.681941 8.779725 4.903548 3.502790 7.571388 40 H 5.172329 7.298747 2.534113 5.656678 6.287467 41 H 4.221277 4.643926 4.975531 10.783242 4.646833 42 H 7.152410 6.312784 8.322781 14.995431 7.172986 43 H 6.736686 6.127672 7.483175 14.766129 7.004477 44 H 3.278738 3.966129 4.104396 11.020953 4.132824 45 H 2.539653 4.197039 2.790997 9.265641 3.765660 46 H 5.690359 7.051183 3.015139 9.682784 6.739988 47 H 6.681297 7.987601 3.477833 10.572521 7.801080 48 H 6.127737 7.019339 4.198509 11.369309 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428913 1.562988 0.000000 14 C 4.839251 2.559972 1.576561 0.000000 15 C 5.956534 3.943561 2.581888 1.543014 0.000000 16 C 5.495614 2.990847 2.542417 1.510872 2.493494 17 C 7.262425 4.824283 4.852709 3.934818 4.694614 18 C 6.737430 4.423527 4.307113 3.689463 4.369552 19 C 10.471501 9.019264 8.977435 8.952156 9.299528 20 C 7.462132 5.406467 5.321782 4.954216 5.503240 21 C 8.458873 6.461473 6.575986 6.172946 6.796042 22 C 9.344554 7.542141 7.644022 7.373054 7.914618 23 C 9.348789 7.728143 7.675826 7.572715 7.967662 24 C 8.456078 6.871780 6.635033 6.622060 6.903738 25 C 7.472633 5.669716 5.376679 5.257184 5.591322 26 C 3.364435 2.533575 1.531965 2.554490 3.018176 27 C 3.810527 3.608018 2.546940 3.642175 3.686193 28 C 4.474927 4.750457 3.823087 4.790052 4.677082 29 C 4.766645 5.111165 4.369164 5.147340 5.116644 30 C 4.411766 4.417394 3.863461 4.443553 4.656163 31 C 3.710775 3.128065 2.571925 3.144961 3.635254 32 H 3.139013 4.478390 5.250939 6.676035 7.694241 33 H 1.080530 2.873658 3.640812 4.918474 5.986403 34 H 4.443691 2.674911 1.936044 2.494859 3.099632 35 H 4.939584 2.751013 2.175058 1.092553 2.158180 36 H 8.175822 5.781128 5.910941 4.970479 5.692942 37 H 8.700716 6.621095 6.871636 6.341285 7.072390 38 H 10.182706 8.406593 8.607454 8.304114 8.891473 39 H 8.703144 7.320884 6.970022 7.094766 7.245149 40 H 6.919536 5.173808 4.654622 4.632266 4.823542 41 H 4.107895 3.851824 2.742156 3.884975 3.841846 42 H 5.597538 6.159039 5.452647 6.197343 6.078821 43 H 5.043444 5.094725 4.710407 5.115916 5.365949 44 H 2.724763 1.090506 2.194135 2.822681 4.243133 45 H 3.306441 1.090166 2.184392 2.746608 4.201415 46 H 6.151627 4.253144 2.806996 2.178614 1.092131 47 H 6.900777 4.733360 3.531566 2.177921 1.093064 48 H 5.943246 4.266422 2.848894 2.183030 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629450 5.716718 0.000000 20 C 3.609911 2.541723 1.473783 4.243012 0.000000 21 C 4.741233 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222350 4.284621 1.432105 2.810908 24 C 5.560914 4.957811 3.775700 2.459309 2.431328 25 C 4.174308 3.775349 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809147 27 C 4.901969 7.282838 6.601888 10.591874 7.422292 28 C 6.156772 8.575289 7.955312 11.931674 8.803924 29 C 6.608776 9.035122 8.602316 12.981930 9.601939 30 C 5.900812 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654452 11.548425 7.812373 32 H 6.823039 8.020030 7.143348 9.025072 7.251407 33 H 5.772632 7.666690 7.278350 11.380780 8.150782 34 H 2.459327 4.225267 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624038 2.944578 37 H 4.849332 2.746205 2.735242 4.591112 2.165591 38 H 6.886898 5.077768 4.656979 2.680842 3.413649 39 H 6.200304 5.896557 4.644276 2.681867 3.413689 40 H 3.795283 4.048053 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835193 6.964599 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686372 9.917586 44 H 3.393918 5.164932 5.034882 9.926255 6.159572 45 H 2.577628 3.965350 3.575771 8.174443 4.520941 46 H 2.783328 4.825951 4.219037 8.617605 5.117538 47 H 2.696794 4.495066 4.407389 9.461115 5.596136 48 H 3.447936 5.727173 5.426949 10.282571 6.553592 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431621 1.405083 0.000000 25 C 2.419533 2.795017 2.418304 1.388978 0.000000 26 C 8.090747 9.134305 9.087119 7.969691 6.755733 27 C 8.762825 9.673842 9.427544 8.197089 7.108376 28 C 10.147694 11.059965 10.790500 9.538674 8.473262 29 C 10.909474 11.921252 11.778239 10.581025 9.434394 30 C 10.386918 11.498033 11.517632 10.414937 9.179881 31 C 9.029330 10.163214 10.242915 9.191859 7.925914 32 H 8.044406 8.501792 8.226161 7.444676 6.926606 33 H 9.171557 10.142436 10.207447 9.301068 8.237806 34 H 5.156020 6.048684 5.889376 4.761521 3.569451 35 H 6.827994 8.099904 8.429692 7.566378 6.188233 36 H 2.935341 4.260008 5.289003 5.300784 4.301857 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879287 39 H 3.879021 3.414218 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322541 9.119250 8.741626 7.459332 6.471900 42 H 11.986284 12.987479 12.816038 11.598433 10.473249 43 H 11.113296 12.276670 12.379611 11.322994 10.055217 44 H 7.136118 8.296098 8.605136 7.817181 6.576781 45 H 5.475713 6.574953 6.865558 6.132280 4.939223 46 H 6.475645 7.465751 7.348876 6.189775 4.957769 47 H 6.793448 7.952827 8.114304 7.149310 5.835354 48 H 7.861135 8.967510 8.972692 7.858038 6.572946 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837259 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660089 5.658320 6.479953 7.237065 7.239341 33 H 3.229469 3.776309 4.193477 4.175947 3.676923 34 H 3.210887 3.627952 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397430 9.209595 10.580893 11.229439 10.583133 38 H 10.114382 10.699519 12.087873 12.919697 12.450247 39 H 8.187035 8.230271 9.519052 10.653905 10.629276 40 H 5.932205 6.168500 7.511473 8.522088 8.359745 41 H 2.152077 1.081698 2.148057 3.409405 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014589 4.956434 5.015586 4.076528 45 H 3.476255 4.509010 5.736311 6.162093 5.454218 46 H 3.342737 3.675032 4.753570 5.458629 5.240264 47 H 4.027752 4.748735 5.659798 5.981434 5.425775 48 H 2.688132 3.215960 3.950522 4.257808 3.867098 31 32 33 34 35 31 C 0.000000 32 H 6.498880 0.000000 33 H 3.163593 4.168755 0.000000 34 H 4.453513 5.059555 5.025355 0.000000 35 H 2.850639 7.157394 4.812721 3.496328 0.000000 36 H 7.894546 8.824500 8.582952 5.266666 5.222692 37 H 9.203234 8.505297 9.345936 5.688778 6.844149 38 H 11.099585 9.264297 10.982310 7.073683 8.968813 39 H 9.482286 7.487153 9.576203 5.039417 8.101452 40 H 7.164299 6.544641 7.650311 2.775534 5.646178 41 H 3.373454 5.329206 4.336212 3.191405 4.540329 42 H 3.394393 8.017642 4.940636 6.955408 6.083197 43 H 2.138518 8.022176 4.160934 6.578088 4.592632 44 H 2.827290 5.171604 2.681560 3.654264 2.569327 45 H 4.122823 4.618261 3.791354 2.566088 3.037010 46 H 4.264658 7.483678 6.335309 2.682051 3.066776 47 H 4.447869 8.650115 6.896286 3.908428 2.516519 48 H 3.083905 7.940404 5.817878 3.772999 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311049 0.000000 38 H 4.717471 2.457605 0.000000 39 H 6.315037 4.963269 4.309954 0.000000 40 H 4.775846 4.305088 4.962598 2.472445 0.000000 41 H 8.262928 8.879427 10.166685 7.390362 5.486544 42 H 11.135700 12.311835 13.991265 11.630499 9.540974 43 H 9.762366 11.226463 13.197570 11.589925 9.277259 44 H 6.055165 7.154882 9.107185 8.325651 6.127644 45 H 4.870401 5.587659 7.397855 6.693699 4.615802 46 H 5.836237 6.909134 8.488999 6.415754 4.083472 47 H 5.385155 6.976340 8.878906 7.569361 5.185181 48 H 6.721874 8.138893 9.954751 8.123799 5.739804 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501528 6.016091 4.552075 0.000000 45 H 4.589038 7.221059 6.102810 1.771127 0.000000 46 H 3.520781 6.411480 6.072199 4.786529 4.434698 47 H 4.920851 6.893772 6.002639 4.923267 4.845971 48 H 3.580980 5.152656 4.559979 4.434714 4.760510 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712603 0.0647991 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 3103.1643883264 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000102 0.000017 -0.000034 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3606 1039. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2728 2663. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000063 0.000001591 0.000000825 2 9 0.000000307 0.000001631 0.000001082 3 9 -0.000001348 -0.000000161 -0.000000324 4 8 -0.000000348 -0.000000288 -0.000000055 5 7 0.000001550 -0.000000499 0.000000347 6 7 0.000001111 -0.000001180 -0.000000133 7 7 0.000001943 -0.000001144 -0.000000020 8 7 -0.000000025 0.000000219 0.000000141 9 7 -0.000000224 -0.000002883 -0.000001519 10 6 0.000001733 -0.000001190 -0.000000408 11 6 0.000001645 -0.000000232 0.000000043 12 6 0.000000964 0.000000559 0.000000515 13 6 -0.000000045 0.000000170 0.000000271 14 6 -0.000000366 0.000001151 0.000000302 15 6 -0.000001273 0.000001001 0.000000199 16 6 -0.000000610 0.000000945 0.000000438 17 6 0.000000238 0.000000875 0.000000570 18 6 -0.000000237 0.000000232 0.000000166 19 6 -0.000000553 -0.000002110 -0.000001539 20 6 -0.000000138 -0.000000382 -0.000000321 21 6 0.000000156 -0.000000447 -0.000000128 22 6 0.000000045 -0.000001072 -0.000000426 23 6 -0.000000141 -0.000001709 -0.000000986 24 6 -0.000000498 -0.000001634 -0.000001011 25 6 -0.000000639 -0.000000878 -0.000000741 26 6 -0.000000172 0.000000506 0.000000179 27 6 -0.000000755 0.000000149 -0.000000033 28 6 -0.000000474 0.000000222 -0.000000406 29 6 -0.000000608 0.000000771 0.000000423 30 6 -0.000000214 0.000001362 0.000000667 31 6 0.000000138 0.000001194 0.000000543 32 1 0.000001891 -0.000002080 -0.000000524 33 1 0.000001632 0.000000015 0.000000554 34 1 -0.000000286 -0.000000197 -0.000000472 35 1 -0.000000133 0.000001478 0.000000825 36 1 0.000000260 0.000001080 0.000000587 37 1 0.000000576 -0.000000074 0.000000074 38 1 0.000000434 -0.000001142 -0.000000558 39 1 -0.000000978 -0.000001957 -0.000001365 40 1 -0.000000855 -0.000000894 -0.000000686 41 1 -0.000000790 -0.000000412 -0.000000443 42 1 -0.000000658 0.000000925 0.000000326 43 1 0.000000107 0.000001764 0.000001014 44 1 0.000001213 0.000000722 0.000000863 45 1 0.000001017 0.000000163 0.000000383 46 1 -0.000001636 0.000000733 -0.000000106 47 1 -0.000001549 0.000001724 0.000000456 48 1 -0.000001470 0.000001383 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000000920 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 0.000000295 RMS 0.000000055 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 24 25 27 26 29 30 31 32 DE= -1.83D-10 DEPred=-3.00D-10 R= 6.11D-01 Trust test= 6.11D-01 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00054 0.00192 0.00235 0.00330 0.00481 Eigenvalues --- 0.00779 0.00934 0.01018 0.01278 0.01485 Eigenvalues --- 0.01689 0.01757 0.01906 0.01962 0.02012 Eigenvalues --- 0.02059 0.02083 0.02099 0.02115 0.02137 Eigenvalues --- 0.02147 0.02158 0.02161 0.02167 0.02189 Eigenvalues --- 0.02203 0.02211 0.02218 0.02261 0.02383 Eigenvalues --- 0.02423 0.02463 0.03106 0.03834 0.04325 Eigenvalues --- 0.04771 0.05061 0.05214 0.05347 0.05470 Eigenvalues --- 0.05531 0.05785 0.06552 0.06600 0.07194 Eigenvalues --- 0.07442 0.08249 0.08341 0.09442 0.12080 Eigenvalues --- 0.12859 0.14642 0.15440 0.15744 0.15920 Eigenvalues --- 0.15965 0.15997 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16034 0.16163 0.17068 0.17848 Eigenvalues --- 0.18290 0.19157 0.20807 0.21439 0.21973 Eigenvalues --- 0.22050 0.22450 0.22586 0.23260 0.23489 Eigenvalues --- 0.23812 0.24166 0.24563 0.24742 0.24852 Eigenvalues --- 0.24941 0.25004 0.25396 0.25702 0.26609 Eigenvalues --- 0.26858 0.28005 0.28258 0.29520 0.29728 Eigenvalues --- 0.31477 0.33395 0.33946 0.34271 0.34450 Eigenvalues --- 0.34576 0.34737 0.34941 0.35054 0.35280 Eigenvalues --- 0.35369 0.35395 0.35426 0.35473 0.35569 Eigenvalues --- 0.35609 0.35900 0.35982 0.36089 0.36722 Eigenvalues --- 0.36988 0.38005 0.40336 0.41720 0.42133 Eigenvalues --- 0.42432 0.43588 0.44238 0.44869 0.45243 Eigenvalues --- 0.45866 0.46125 0.46263 0.46752 0.47311 Eigenvalues --- 0.47435 0.47657 0.48937 0.49861 0.50589 Eigenvalues --- 0.51079 0.51388 0.52652 0.53582 0.57668 Eigenvalues --- 0.62414 0.65789 1.25131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.47974822D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20364 0.02267 0.03823 0.00663 0.72883 Iteration 1 RMS(Cart)= 0.00001045 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04191 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.936658D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.976405 6.704888 2 9 0 -1.998125 10.821438 2.785464 3 9 0 2.381739 9.348638 -0.089178 4 8 0 1.104265 8.428611 4.462837 5 7 0 1.121934 11.240802 5.080626 6 7 0 2.155390 10.965576 5.923615 7 7 0 2.676547 12.712260 4.569644 8 7 0 -0.489608 7.369603 6.503790 9 7 0 3.757923 4.170105 12.011510 10 6 0 3.055919 11.872888 5.575227 11 6 0 1.455811 12.281269 4.285902 12 6 0 -0.097135 10.448866 5.107188 13 6 0 -0.043297 9.199627 4.169404 14 6 0 -1.346420 8.336973 4.377355 15 6 0 -1.368980 7.104271 3.449546 16 6 0 -1.470296 7.887773 5.814577 17 6 0 -2.190705 7.267741 8.068793 18 6 0 -0.869725 7.017353 7.789613 19 6 0 2.975552 4.654556 11.298445 20 6 0 0.119048 6.417405 8.703083 21 6 0 -0.124827 6.330157 10.085739 22 6 0 0.804525 5.751605 10.938698 23 6 0 2.012197 5.249857 10.421810 24 6 0 2.271001 5.338283 9.043600 25 6 0 1.332040 5.916224 8.198853 26 6 0 0.076116 9.648585 2.709577 27 6 0 1.189977 9.288132 1.942724 28 6 0 1.292512 9.713877 0.624386 29 6 0 0.322125 10.497452 0.013480 30 6 0 -0.793646 10.864814 0.764928 31 6 0 -0.893425 10.438827 2.082190 32 1 0 4.016586 11.935441 6.068103 33 1 0 0.789576 12.687252 3.538339 34 1 0 0.936869 7.991211 5.321476 35 1 0 -2.205932 8.969097 4.142133 36 1 0 -2.741370 7.061548 8.974427 37 1 0 -1.041047 6.731790 10.504506 38 1 0 0.606418 5.692618 12.003107 39 1 0 3.201742 4.952267 8.642769 40 1 0 1.530544 5.976191 7.135565 41 1 0 1.968656 8.678258 2.380652 42 1 0 0.438491 10.809248 -1.017923 43 1 0 -1.584656 11.474667 0.343657 44 1 0 -0.933952 11.091982 4.832700 45 1 0 -0.231251 10.124615 6.139339 46 1 0 -0.487764 6.482625 3.622065 47 1 0 -2.262393 6.503896 3.639682 48 1 0 -1.380280 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679363 4.261928 4.816558 0.000000 5 N 5.486734 3.895947 5.647501 2.879304 0.000000 6 N 5.991457 5.207730 6.230522 3.110454 1.361768 7 N 7.678662 5.348930 5.753736 4.564331 2.200707 8 N 2.569224 5.293084 7.458447 2.797752 4.428165 9 N 9.381965 12.747245 13.233962 9.064174 10.245992 10 C 7.270989 5.867851 6.237936 4.112104 2.093910 11 C 6.636438 4.038823 5.347803 3.872707 1.351159 12 C 4.118893 3.023735 5.861530 2.437207 1.453959 13 C 4.066647 2.892562 4.902910 1.413318 2.520810 14 C 2.865236 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828075 5.623846 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301296 17 C 1.726942 6.370198 9.580703 5.020694 5.973939 18 C 2.557611 6.386381 8.836416 4.117733 5.398411 19 C 8.220743 11.629219 12.331463 8.029367 9.245313 20 C 4.001896 7.674383 9.540218 4.795341 6.114993 21 C 4.720283 8.773533 10.905184 6.126271 7.121798 22 C 6.097756 10.001664 11.706422 7.013771 8.034242 23 C 6.793524 10.268349 11.287933 6.814556 8.075410 24 C 6.323102 9.351721 9.975112 5.647547 7.201753 25 C 5.005298 8.028444 9.031877 4.507969 6.174028 26 C 5.299672 2.384077 3.638529 2.370516 3.041507 27 C 6.463059 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713668 29 C 7.875383 3.629383 2.360577 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364312 4.077995 3.701245 3.700737 32 H 8.062516 6.942152 6.875783 4.832841 3.136343 33 H 6.812781 3.437929 5.180753 4.369181 2.140404 34 H 4.152169 4.801638 5.762415 0.978060 3.263756 35 H 2.854697 2.305407 6.252580 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083766 6.895866 37 H 4.442756 8.787766 11.436324 6.631993 7.377544 38 H 6.792282 10.865238 12.757022 8.036739 8.886442 39 H 7.147756 9.787431 9.810575 5.827195 7.520647 40 H 4.951122 7.406167 8.018407 3.652335 5.666204 41 H 6.607673 4.526859 2.592317 2.268257 3.817516 42 H 8.907269 4.516967 2.602337 6.012439 6.151880 43 H 7.392199 2.561267 4.521021 5.785879 5.460696 44 H 4.170152 2.323109 6.185300 3.374117 2.076122 45 H 3.532628 3.854333 6.798844 2.733256 2.048868 46 H 4.235164 4.669732 5.497400 2.651098 5.230562 47 H 3.475041 4.409161 6.600372 3.964404 5.997355 48 H 4.625617 3.487858 4.910296 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501515 6.504570 0.000000 9 N 9.263315 11.380649 7.655932 0.000000 10 C 1.324968 1.363696 5.806252 10.062377 0.000000 11 C 2.214172 1.325314 5.729584 11.435721 2.095108 12 C 2.451002 3.620113 3.403879 10.097227 3.491224 13 C 3.321153 4.460530 2.999589 10.062008 4.327563 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783760 7.005030 3.189374 10.402005 6.843826 16 C 4.757138 6.482426 1.305858 8.919490 6.035317 17 C 6.096255 8.097962 2.313730 7.779881 7.412983 18 C 5.312413 7.441519 1.386330 6.880869 6.624983 19 C 8.330092 10.502036 6.509034 1.164156 9.212274 20 C 5.705961 7.953070 2.472657 5.407167 6.940532 21 C 6.633987 8.888546 3.747516 4.842537 7.822003 22 C 7.359442 9.618734 4.895009 3.517759 8.444271 23 C 7.274868 9.506664 5.109132 2.596261 8.273044 24 C 6.435379 8.634598 4.265894 3.519101 7.439541 25 C 5.599158 7.820803 2.881657 4.844605 6.733277 26 C 4.048195 4.428114 4.462046 11.405937 4.694539 27 C 4.426436 4.564564 5.225426 11.583135 4.832989 28 C 5.512997 5.144988 6.575634 12.902645 5.681704 29 C 6.205618 5.586350 7.250274 13.992597 6.348108 30 C 5.942981 5.470937 6.726327 13.857184 6.242943 31 C 4.932473 4.909238 5.397569 12.630254 5.463987 32 H 2.103703 2.155118 6.429812 9.782201 1.081537 33 H 3.243325 2.150552 6.221543 12.375279 3.154110 34 H 3.270201 5.087242 1.954251 8.204618 4.429693 35 H 5.116712 6.167060 3.328900 10.978388 6.178417 36 H 6.966143 8.982565 3.356990 7.734671 8.265114 37 H 7.009046 9.209187 4.088597 5.644768 8.216679 38 H 8.195342 10.431547 5.852866 3.500014 9.247347 39 H 6.681956 8.779730 4.903550 3.502790 7.571398 40 H 5.172351 7.298760 2.534117 5.656678 6.287484 41 H 4.221289 4.643917 4.975531 10.783244 4.646839 42 H 7.152421 6.312784 8.322781 14.995432 7.172997 43 H 6.736695 6.127679 7.483176 14.766130 7.004487 44 H 3.278735 3.966131 4.104398 11.020952 4.132823 45 H 2.539647 4.197039 2.790997 9.265641 3.765656 46 H 5.690365 7.051179 3.015140 9.682788 6.739990 47 H 6.681298 7.987599 3.477834 10.572525 7.801080 48 H 6.127742 7.019337 4.198510 11.369313 7.047673 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581889 1.543014 0.000000 16 C 5.495613 2.990848 2.542416 1.510872 2.493494 17 C 7.262425 4.824283 4.852709 3.934818 4.694614 18 C 6.737426 4.423526 4.307112 3.689463 4.369553 19 C 10.471490 9.019262 8.977435 8.952157 9.299531 20 C 7.462126 5.406466 5.321782 4.954216 5.503242 21 C 8.458857 6.461463 6.575981 6.172945 6.796045 22 C 9.344537 7.542133 7.644017 7.373053 7.914622 23 C 9.348779 7.728142 7.675827 7.572716 7.967664 24 C 8.456079 6.871788 6.635039 6.622063 6.903740 25 C 7.472636 5.669725 5.376685 5.257187 5.591323 26 C 3.364429 2.533575 1.531965 2.554490 3.018176 27 C 3.810514 3.608018 2.546940 3.642175 3.686194 28 C 4.474915 4.750457 3.823087 4.790052 4.677084 29 C 4.766638 5.111164 4.369163 5.147341 5.116645 30 C 4.411764 4.417393 3.863461 4.443554 4.656165 31 C 3.710775 3.128065 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250942 6.676035 7.694243 33 H 1.080529 2.873659 3.640803 4.918471 5.986395 34 H 4.443682 2.674912 1.936043 2.494859 3.099633 35 H 4.939586 2.751013 2.175058 1.092553 2.158180 36 H 8.175823 5.781128 5.910941 4.970479 5.692942 37 H 8.700693 6.621078 6.871626 6.341281 7.072394 38 H 10.182683 8.406580 8.607447 8.304112 8.891477 39 H 8.703150 7.320896 6.970032 7.094770 7.245149 40 H 6.919550 5.173826 4.654635 4.632271 4.823541 41 H 4.107880 3.851824 2.742156 3.884975 3.841847 42 H 5.597531 6.159038 5.452647 6.197344 6.078822 43 H 5.043446 5.094724 4.710407 5.115917 5.365950 44 H 2.724768 1.090506 2.194136 2.822684 4.243136 45 H 3.306442 1.090166 2.184393 2.746608 4.201415 46 H 6.151621 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035620 2.509842 3.727015 1.406707 22 C 5.999553 4.416608 3.784438 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775701 2.459309 2.431328 25 C 4.174310 3.775347 2.495542 3.728325 1.405980 26 C 3.890100 6.287137 5.798686 10.349671 6.809147 27 C 4.901970 7.282837 6.601888 10.591875 7.422292 28 C 6.156773 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981931 9.601939 30 C 5.900813 8.260579 8.009679 12.795669 9.144768 31 C 4.557563 6.897692 6.654452 11.548426 7.812373 32 H 6.823033 8.020016 7.143334 9.025050 7.251390 33 H 5.772632 7.666694 7.278349 11.380771 8.150778 34 H 2.459327 4.225267 3.209966 7.142384 3.818503 35 H 2.123086 4.279429 4.347283 9.832388 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849329 2.746207 2.735241 4.591112 2.165591 38 H 6.886897 5.077769 4.656979 2.680842 3.413649 39 H 6.200307 5.896555 4.644276 2.681867 3.413689 40 H 3.795286 4.048051 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964599 42 H 7.672127 10.100661 9.677943 14.000351 10.671846 43 H 6.542924 8.817214 8.707528 13.686373 9.917586 44 H 3.393922 5.164934 5.034884 9.926254 6.159573 45 H 2.577628 3.965348 3.575770 8.174442 4.520940 46 H 2.783329 4.825952 4.219038 8.617610 5.117540 47 H 2.696794 4.495066 4.407390 9.461119 5.596139 48 H 3.447936 5.727173 5.426949 10.282574 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090742 9.134302 9.087120 7.969697 6.755739 27 C 8.762820 9.673839 9.427545 8.197095 7.108382 28 C 10.147690 11.059962 10.790502 9.538680 8.473268 29 C 10.909469 11.921249 11.778239 10.581031 9.434400 30 C 10.386913 11.498029 11.517633 10.414942 9.179887 31 C 9.029325 10.163210 10.242915 9.191865 7.925920 32 H 8.044372 8.501757 8.226140 7.444672 6.926605 33 H 9.171545 10.142423 10.207440 9.301068 8.237808 34 H 5.156016 6.048681 5.889377 4.761528 3.569458 35 H 6.827991 8.099902 8.429692 7.566381 6.188236 36 H 2.935344 4.260010 5.289002 5.300782 4.301854 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322537 9.119247 8.741627 7.459338 6.471907 42 H 11.986279 12.987476 12.816039 11.598439 10.473255 43 H 11.113292 12.276666 12.379612 11.322999 10.055223 44 H 7.136111 8.296092 8.605136 7.817189 6.576790 45 H 5.475702 6.574945 6.865558 6.132289 4.939234 46 H 6.475650 7.465757 7.348881 6.189777 4.957770 47 H 6.793454 7.952834 8.114307 7.149311 5.835353 48 H 7.861138 8.967514 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660098 5.658332 6.479968 7.237079 7.239354 33 H 3.229454 3.776284 4.193450 4.175927 3.676912 34 H 3.210887 3.627952 5.015646 5.902031 5.658128 35 H 2.778788 4.058494 5.016807 5.076683 4.122355 36 H 7.340254 8.358110 9.645218 10.074175 9.254963 37 H 8.397420 9.209586 10.580884 11.229429 10.583123 38 H 10.114375 10.699513 12.087867 12.919691 12.450240 39 H 8.187044 8.230281 9.519062 10.653914 10.629286 40 H 5.932218 6.168512 7.511485 8.522099 8.359756 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014587 4.956433 5.015584 4.076526 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458630 5.240266 47 H 4.027752 4.748736 5.659800 5.981435 5.425776 48 H 2.688132 3.215961 3.950524 4.257810 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498890 0.000000 33 H 3.163586 4.168756 0.000000 34 H 4.453513 5.059552 5.025343 0.000000 35 H 2.850640 7.157394 4.812724 3.496328 0.000000 36 H 7.894546 8.824484 8.582958 5.266666 5.222691 37 H 9.203224 8.505252 9.345919 5.688770 6.844144 38 H 11.099578 9.264252 10.982293 7.073678 8.968810 39 H 9.482296 7.487162 9.576207 5.039426 8.101456 40 H 7.164311 6.544658 7.650321 2.775550 5.646183 41 H 3.373454 5.329217 4.336186 3.191404 4.540329 42 H 3.394393 8.017658 4.940615 6.955407 6.083198 43 H 2.138519 8.022189 4.160929 6.578088 4.592634 44 H 2.827289 5.171602 2.681568 3.654265 2.569330 45 H 4.122822 4.618256 3.791358 2.566090 3.037008 46 H 4.264659 7.483681 6.335299 2.682053 3.066776 47 H 4.447869 8.650115 6.896280 3.908428 2.516517 48 H 3.083905 7.940409 5.817868 3.772999 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311056 0.000000 38 H 4.717474 2.457606 0.000000 39 H 6.315034 4.963269 4.309954 0.000000 40 H 4.775842 4.305087 4.962599 2.472445 0.000000 41 H 8.262927 8.879418 10.166680 7.390373 5.486557 42 H 11.135700 12.311826 13.991259 11.630509 9.540985 43 H 9.762367 11.226454 13.197563 11.589934 9.277270 44 H 6.055168 7.154867 9.107173 8.325664 6.127662 45 H 4.870400 5.587640 7.397842 6.693713 4.615822 46 H 5.836238 6.909139 8.489005 6.415755 4.083470 47 H 5.385155 6.976348 8.878914 7.569359 5.185175 48 H 6.721874 8.138895 9.954754 8.123801 5.739804 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016089 4.552074 0.000000 45 H 4.589038 7.221058 6.102809 1.771127 0.000000 46 H 3.520783 6.411482 6.072201 4.786533 4.434700 47 H 4.920852 6.893773 6.002639 4.923269 4.845970 48 H 3.580981 5.152657 4.559980 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1645139112 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000013 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3694 3693. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3694 3693. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 2 cycles NFock= 2 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 0.000000180 0.000001521 0.000000776 2 9 0.000000426 0.000001639 0.000001023 3 9 -0.000001199 -0.000000207 -0.000000466 4 8 -0.000000384 -0.000000206 -0.000000227 5 7 0.000001477 -0.000000561 0.000000484 6 7 0.000001157 -0.000000855 -0.000000501 7 7 0.000002209 -0.000000900 0.000000005 8 7 -0.000000331 0.000000259 -0.000000019 9 7 -0.000000418 -0.000002756 -0.000001691 10 6 0.000001806 -0.000001572 -0.000000165 11 6 0.000001269 -0.000000664 0.000000284 12 6 0.000001020 0.000000489 0.000000397 13 6 0.000000090 0.000000365 0.000000210 14 6 -0.000000421 0.000001015 0.000000565 15 6 -0.000001342 0.000001205 0.000000272 16 6 -0.000000392 0.000000968 0.000000361 17 6 0.000000105 0.000000912 0.000000573 18 6 -0.000000046 0.000000235 0.000000261 19 6 -0.000000154 -0.000002385 -0.000001202 20 6 -0.000000200 -0.000000355 -0.000000310 21 6 0.000000196 -0.000000470 -0.000000216 22 6 0.000000045 -0.000001048 -0.000000538 23 6 -0.000000345 -0.000001580 -0.000001069 24 6 -0.000000641 -0.000001519 -0.000001162 25 6 -0.000000538 -0.000000963 -0.000000666 26 6 -0.000000091 0.000000542 0.000000163 27 6 -0.000000700 0.000000108 -0.000000080 28 6 -0.000000734 0.000000170 -0.000000016 29 6 -0.000000487 0.000000856 0.000000239 30 6 -0.000000201 0.000001336 0.000000689 31 6 0.000000030 0.000001078 0.000000725 32 1 0.000001979 -0.000001984 -0.000000559 33 1 0.000001609 0.000000132 0.000000440 34 1 -0.000000289 -0.000000294 -0.000000268 35 1 -0.000000146 0.000001498 0.000000797 36 1 0.000000236 0.000001044 0.000000714 37 1 0.000000508 -0.000000055 0.000000135 38 1 0.000000411 -0.000001156 -0.000000493 39 1 -0.000000926 -0.000001976 -0.000001364 40 1 -0.000000829 -0.000000867 -0.000000740 41 1 -0.000000840 -0.000000347 -0.000000462 42 1 -0.000000682 0.000000943 0.000000298 43 1 0.000000033 0.000001798 0.000000993 44 1 0.000001132 0.000000725 0.000000780 45 1 0.000001028 0.000000186 0.000000344 46 1 -0.000001594 0.000000721 -0.000000071 47 1 -0.000001560 0.000001632 0.000000434 48 1 -0.000001455 0.000001347 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002756 RMS 0.000000918 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 0.000000326 RMS 0.000000047 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 27 29 30 31 32 33 Trust test= 0.00D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00001 0.00093 0.00144 0.00239 0.00330 Eigenvalues --- 0.00497 0.00642 0.00942 0.01166 0.01551 Eigenvalues --- 0.01686 0.01738 0.01786 0.01952 0.02014 Eigenvalues --- 0.02049 0.02080 0.02088 0.02122 0.02138 Eigenvalues --- 0.02148 0.02152 0.02164 0.02166 0.02189 Eigenvalues --- 0.02191 0.02207 0.02216 0.02243 0.02248 Eigenvalues --- 0.02422 0.02440 0.03033 0.03213 0.04297 Eigenvalues --- 0.04544 0.04827 0.05111 0.05265 0.05396 Eigenvalues --- 0.05527 0.05791 0.06529 0.06690 0.07120 Eigenvalues --- 0.07424 0.08173 0.08310 0.09697 0.12210 Eigenvalues --- 0.13068 0.14505 0.15092 0.15318 0.15903 Eigenvalues --- 0.15961 0.15987 0.15998 0.16006 0.16009 Eigenvalues --- 0.16019 0.16032 0.16109 0.17132 0.18052 Eigenvalues --- 0.18478 0.19248 0.20190 0.21024 0.21787 Eigenvalues --- 0.22174 0.22269 0.22579 0.22894 0.23204 Eigenvalues --- 0.23678 0.23896 0.24436 0.24603 0.24828 Eigenvalues --- 0.24990 0.25006 0.25379 0.25690 0.26281 Eigenvalues --- 0.26559 0.27906 0.28344 0.29332 0.30202 Eigenvalues --- 0.30862 0.31705 0.33797 0.33932 0.34325 Eigenvalues --- 0.34553 0.34632 0.34831 0.34949 0.35275 Eigenvalues --- 0.35343 0.35390 0.35426 0.35487 0.35535 Eigenvalues --- 0.35684 0.35864 0.35908 0.36137 0.36465 Eigenvalues --- 0.36765 0.37941 0.40421 0.41616 0.42230 Eigenvalues --- 0.42500 0.43050 0.44732 0.44801 0.45055 Eigenvalues --- 0.45735 0.46123 0.46376 0.46715 0.46932 Eigenvalues --- 0.47434 0.48211 0.48731 0.49907 0.50582 Eigenvalues --- 0.51256 0.52433 0.53731 0.54522 0.58083 Eigenvalues --- 0.63236 0.69296 1.24562 Eigenvalue 1 is 1.05D-05 Eigenvector: D16 D10 D13 D68 D14 1 0.27688 -0.24536 0.24371 0.24321 0.24237 D66 D15 D64 D8 D24 1 0.23990 0.23734 0.22915 0.20589 0.16510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.00753095D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64709 0.41176 0.05909 -0.05339 -0.06455 Iteration 1 RMS(Cart)= 0.00006549 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 -0.00001 -0.00001 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57336 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 -0.00001 -0.00001 2.74757 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57701 0.00000 0.00000 0.00001 0.00000 2.57702 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46772 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95363 R19 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R21 2.97927 0.00000 0.00000 0.00001 0.00001 2.97928 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 -0.00001 -0.00001 2.06462 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 -0.00001 -0.00001 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59493 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 -0.00001 -0.00001 2.70628 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04901 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65523 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D109 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14117 D110 -0.00061 0.00000 0.00000 -0.00001 -0.00001 -0.00062 D111 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D112 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D113 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14095 0.00000 0.00000 -0.00001 -0.00001 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00076 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.106818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.976325 6.704849 2 9 0 -1.998109 10.821481 2.785507 3 9 0 2.381727 9.348682 -0.089187 4 8 0 1.104263 8.428554 4.462796 5 7 0 1.121956 11.240751 5.080639 6 7 0 2.155470 10.965462 5.923533 7 7 0 2.676538 12.712241 4.569637 8 7 0 -0.489618 7.369566 6.503770 9 7 0 3.757944 4.170243 12.011576 10 6 0 3.055965 11.872807 5.575151 11 6 0 1.455797 12.281238 4.285929 12 6 0 -0.097102 10.448809 5.107224 13 6 0 -0.043292 9.199595 4.169402 14 6 0 -1.346430 8.336953 4.377337 15 6 0 -1.369013 7.104279 3.449492 16 6 0 -1.470312 7.887715 5.814547 17 6 0 -2.190725 7.267667 8.068755 18 6 0 -0.869736 7.017313 7.789593 19 6 0 2.975560 4.654667 11.298503 20 6 0 0.119040 6.417402 8.703083 21 6 0 -0.124846 6.330171 10.085738 22 6 0 0.804511 5.751655 10.938720 23 6 0 2.012198 5.249926 10.421851 24 6 0 2.271015 5.338334 9.043642 25 6 0 1.332052 5.916242 8.198875 26 6 0 0.076113 9.648589 2.709583 27 6 0 1.189963 9.288138 1.942715 28 6 0 1.292504 9.713915 0.624389 29 6 0 0.322122 10.497516 0.013505 30 6 0 -0.793640 10.864880 0.764966 31 6 0 -0.893417 10.438865 2.082220 32 1 0 4.016659 11.935333 6.067977 33 1 0 0.789509 12.687273 3.538441 34 1 0 0.936893 7.991146 5.321431 35 1 0 -2.205930 8.969096 4.142138 36 1 0 -2.741387 7.061469 8.974388 37 1 0 -1.041077 6.731796 10.504488 38 1 0 0.606395 5.692687 12.003126 39 1 0 3.201770 4.952337 8.642829 40 1 0 1.530563 5.976195 7.135589 41 1 0 1.968633 8.678236 2.380624 42 1 0 0.438493 10.809333 -1.017891 43 1 0 -1.584641 11.474756 0.343717 44 1 0 -0.933931 11.091927 4.832790 45 1 0 -0.231189 10.124529 6.139369 46 1 0 -0.487815 6.482603 3.621990 47 1 0 -2.262444 6.503930 3.639609 48 1 0 -1.380305 7.410378 2.401003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941301 0.000000 3 F 8.761826 5.442055 0.000000 4 O 4.679387 4.261937 4.816544 0.000000 5 N 5.486770 3.895924 5.647481 2.879322 0.000000 6 N 5.991536 5.207702 6.230406 3.110416 1.361766 7 N 7.678704 5.348871 5.753701 4.564366 2.200712 8 N 2.569227 5.293084 7.458458 2.797765 4.428154 9 N 9.381969 12.747214 13.233997 9.064178 10.245897 10 C 7.271054 5.867799 6.237830 4.112098 2.093903 11 C 6.636454 4.038765 5.347791 3.872729 1.351158 12 C 4.118919 3.023753 5.861532 2.437211 1.453953 13 C 4.066662 2.892575 4.902909 1.413318 2.520808 14 C 2.865236 3.021835 5.905301 2.453893 3.875514 15 C 3.734547 3.828084 5.623846 2.982882 5.096662 16 C 1.753222 4.249781 7.199077 2.957732 4.301316 17 C 1.726942 6.370196 9.580707 5.020712 5.973951 18 C 2.557615 6.386375 8.836427 4.117748 5.398397 19 C 8.220744 11.629190 12.331500 8.029375 9.245225 20 C 4.001899 7.674369 9.540239 4.795355 6.114952 21 C 4.720281 8.773503 10.905201 6.126288 7.121751 22 C 6.097758 10.001635 11.706449 7.013789 8.034181 23 C 6.793528 10.268327 11.287970 6.814570 8.075337 24 C 6.323110 9.351715 9.975155 5.647559 7.201684 25 C 5.005308 8.028443 9.031912 4.507981 6.173973 26 C 5.299677 2.384079 3.638532 2.370514 3.041492 27 C 6.463063 3.636653 2.356394 2.664026 3.696470 28 C 7.630788 4.089653 1.352402 4.052278 4.713648 29 C 7.875385 3.629383 2.360580 4.968756 5.183433 30 C 6.956842 2.352704 3.620965 4.817849 4.736646 31 C 5.637245 1.364313 4.077999 3.701245 3.700711 32 H 8.062594 6.942097 6.875640 4.832820 3.136333 33 H 6.812763 3.437863 5.180832 4.369232 2.140403 34 H 4.152218 4.801660 5.762398 0.978056 3.263765 35 H 2.854692 2.305421 6.252583 3.369331 4.137152 36 H 2.458410 7.279588 10.659551 6.083783 6.895875 37 H 4.442747 8.787724 11.436329 6.632006 7.377501 38 H 6.792278 10.865195 12.757042 8.036754 8.886374 39 H 7.147766 9.787432 9.810628 5.827204 7.520570 40 H 4.951134 7.406182 8.018449 3.652344 5.666156 41 H 6.607674 4.526861 2.592318 2.268240 3.817515 42 H 8.907270 4.516969 2.602335 6.012427 6.151854 43 H 7.392201 2.561262 4.521025 5.785876 5.460664 44 H 4.170136 2.323141 6.185333 3.374120 2.076113 45 H 3.532682 3.854366 6.798836 2.733251 2.048868 46 H 4.235155 4.669749 5.497410 2.651112 5.230582 47 H 3.475018 4.409150 6.600367 3.964408 5.997349 48 H 4.625603 3.487857 4.910290 3.385373 5.302218 6 7 8 9 10 6 N 0.000000 7 N 2.270636 0.000000 8 N 4.501514 6.504583 0.000000 9 N 9.263217 11.380581 7.655937 0.000000 10 C 1.324967 1.363698 5.806262 10.062298 0.000000 11 C 2.214172 1.325316 5.729571 11.435635 2.095101 12 C 2.450994 3.620111 3.403844 10.097121 3.491211 13 C 3.321116 4.460532 2.999581 10.061981 4.327538 14 C 4.643607 5.946798 2.488309 10.084528 5.772184 15 C 5.783735 7.005030 3.189409 10.402094 6.843809 16 C 4.757173 6.482455 1.305859 8.919497 6.035350 17 C 6.096317 8.097992 2.313726 7.779880 7.413039 18 C 5.312431 7.441530 1.386330 6.880870 6.625006 19 C 8.330004 10.501978 6.509039 1.164158 9.212207 20 C 5.705943 7.953060 2.472662 5.407168 6.940528 21 C 6.633982 8.888529 3.747519 4.842540 7.822006 22 C 7.359414 9.618704 4.895017 3.517762 8.444254 23 C 7.274802 9.506625 5.109141 2.596260 8.272999 24 C 6.435293 8.634563 4.265905 3.519095 7.439484 25 C 5.599091 7.820781 2.881669 4.844600 6.733237 26 C 4.048130 4.428089 4.462046 11.405930 4.694480 27 C 4.426345 4.564549 5.225431 11.583149 4.832915 28 C 5.512895 5.144948 6.575641 12.902664 5.681607 29 C 6.205527 5.586288 7.250278 13.992604 6.348010 30 C 5.942910 5.470868 6.726330 13.857175 6.242856 31 C 4.932413 4.909181 5.397569 12.630237 5.463916 32 H 2.103696 2.155118 6.429827 9.782123 1.081535 33 H 3.243324 2.150551 6.221524 12.375194 3.154103 34 H 3.270170 5.087269 1.954282 8.204613 4.429688 35 H 5.116704 6.167040 3.328894 10.978381 6.178398 36 H 6.966210 8.982593 3.356984 7.734662 8.265173 37 H 7.009064 9.209171 4.088594 5.644773 8.216697 38 H 8.195318 10.431510 5.852870 3.500024 9.247332 39 H 6.681840 8.779685 4.903562 3.502778 7.571315 40 H 5.172269 7.298745 2.534129 5.656672 6.287436 41 H 4.221198 4.643932 4.975534 10.783268 4.646781 42 H 7.152325 6.312715 8.322785 14.995442 7.172889 43 H 6.736628 6.127595 7.483175 14.766112 7.004397 44 H 3.278736 3.966126 4.104334 11.020815 4.132813 45 H 2.539664 4.197045 2.790949 9.265502 3.765661 46 H 5.690349 7.051210 3.015188 9.682904 6.739994 47 H 6.681282 7.987592 3.477881 10.572654 7.801066 48 H 6.127687 7.019309 4.198534 11.369397 7.047622 11 12 13 14 15 11 C 0.000000 12 C 2.538467 0.000000 13 C 3.428902 1.562991 0.000000 14 C 4.839238 2.559979 1.576565 0.000000 15 C 5.956516 3.943567 2.581890 1.543014 0.000000 16 C 5.495620 2.990855 2.542424 1.510872 2.493496 17 C 7.262424 4.824271 4.852707 3.934815 4.694624 18 C 6.737408 4.423486 4.307104 3.689468 4.369590 19 C 10.471411 9.019161 8.977411 8.952170 9.299618 20 C 7.462087 5.406400 5.321768 4.954226 5.503301 21 C 8.458808 6.461390 6.575962 6.172948 6.796099 22 C 9.344478 7.542049 7.643999 7.373063 7.914692 23 C 9.348716 7.728053 7.675809 7.572732 7.967749 24 C 8.456024 6.871704 6.635026 6.622086 6.903831 25 C 7.472593 5.669652 5.376675 5.257211 5.591407 26 C 3.364407 2.533582 1.531968 2.554490 3.018173 27 C 3.810508 3.608021 2.546938 3.642173 3.686187 28 C 4.474895 4.750461 3.823087 4.790054 4.677080 29 C 4.766601 5.111173 4.369165 5.147342 5.116639 30 C 4.411713 4.417407 3.863467 4.443559 4.656163 31 C 3.710725 3.128077 2.571932 3.144967 3.635256 32 H 3.139006 4.478373 5.250909 6.676026 7.694219 33 H 1.080529 2.873653 3.640820 4.918462 5.986397 34 H 4.443695 2.674910 1.936048 2.494886 3.099660 35 H 4.939555 2.751018 2.175058 1.092550 2.158178 36 H 8.175818 5.781114 5.910938 4.970477 5.692954 37 H 8.700641 6.621007 6.871602 6.341273 7.072429 38 H 10.182614 8.406490 8.607423 8.304115 8.891540 39 H 8.703091 7.320811 6.970020 7.094799 7.245252 40 H 6.919518 5.173764 4.654631 4.632302 4.823633 41 H 4.107896 3.851822 2.742149 3.884968 3.841835 42 H 5.597492 6.159048 5.452649 6.197346 6.078816 43 H 5.043383 5.094737 4.710412 5.115921 5.365948 44 H 2.724760 1.090503 2.194138 2.822672 4.243129 45 H 3.306441 1.090165 2.184394 2.746625 4.201428 46 H 6.151635 4.253160 2.807010 2.178619 1.092130 47 H 6.900749 4.733357 3.531561 2.177911 1.093061 48 H 5.943206 4.266416 2.848884 2.183022 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.446407 0.000000 18 C 2.240334 1.373180 0.000000 19 C 7.764802 6.629445 5.716716 0.000000 20 C 3.609917 2.541720 1.473783 4.243011 0.000000 21 C 4.741234 3.035619 2.509843 3.727013 1.406708 22 C 5.999560 4.416609 3.784441 2.458919 2.431288 23 C 6.349257 5.222347 4.284622 1.432102 2.810910 24 C 5.560929 4.957808 3.775702 2.459305 2.431330 25 C 4.174323 3.775347 2.495544 3.728321 1.405982 26 C 3.890104 6.287135 5.798684 10.349666 6.809145 27 C 4.901972 7.282837 6.601892 10.591891 7.422302 28 C 6.156777 8.575290 7.955318 11.931696 8.803937 29 C 6.608780 9.035119 8.602318 12.981941 9.601944 30 C 5.900819 8.260576 8.009678 12.795663 9.144766 31 C 4.557569 6.897688 6.654448 11.548411 7.812366 32 H 6.823070 8.020090 7.143369 9.024986 7.251398 33 H 5.772626 7.666660 7.278312 11.380692 8.150726 34 H 2.459370 4.225306 3.209997 7.142383 3.818524 35 H 2.123081 4.279417 4.347275 9.832380 5.720039 36 H 3.504698 1.079777 2.215574 6.624023 2.944566 37 H 4.849323 2.746206 2.735239 4.591110 2.165589 38 H 6.886898 5.077767 4.656980 2.680844 3.413651 39 H 6.200321 5.896552 4.644276 2.681861 3.413689 40 H 3.795302 4.048047 2.696865 4.600468 2.155017 41 H 4.923728 7.186431 6.330240 9.835220 6.964614 42 H 7.672131 10.100659 9.677946 14.000363 10.671852 43 H 6.542929 8.817207 8.707523 13.686357 9.917578 44 H 3.393895 5.164878 5.034807 9.926120 6.159472 45 H 2.577649 3.965347 3.575720 8.174307 4.520850 46 H 2.783334 4.825966 4.219086 8.617724 5.117619 47 H 2.696793 4.495083 4.407444 9.461243 5.596224 48 H 3.447933 5.727177 5.426977 10.282656 6.553644 21 22 23 24 25 21 C 0.000000 22 C 1.387790 0.000000 23 C 2.418028 1.406199 0.000000 24 C 2.794612 2.431623 1.405085 0.000000 25 C 2.419533 2.795020 2.418305 1.388978 0.000000 26 C 8.090733 9.134296 9.087120 7.969705 6.755748 27 C 8.762826 9.673851 9.427565 8.197120 7.108404 28 C 10.147696 11.059976 10.790525 9.538711 8.473295 29 C 10.909465 11.921251 11.778252 10.581055 9.434422 30 C 10.386899 11.498018 11.517633 10.414955 9.179902 31 C 9.029306 10.163193 10.242907 9.191868 7.925926 32 H 8.044396 8.501759 8.226102 7.444612 6.926565 33 H 9.171472 10.142345 10.207372 9.301022 8.237771 34 H 5.156041 6.048701 5.889385 4.761528 3.569463 35 H 6.827974 8.099890 8.429688 7.566387 6.188244 36 H 2.935333 4.260000 5.288989 5.300770 4.301845 37 H 1.084496 2.134345 3.394887 3.878886 3.407744 38 H 2.148831 1.084291 2.161654 3.413952 3.879288 39 H 3.879019 3.414217 2.160685 1.084412 2.149896 40 H 3.401332 3.878322 3.399847 2.143782 1.083318 41 H 8.322551 9.119269 8.741655 7.459369 6.471931 42 H 11.986276 12.987479 12.816054 11.598465 10.473278 43 H 11.113269 12.276645 12.379602 11.323006 10.055232 44 H 7.135994 8.295967 8.605013 7.817083 6.576696 45 H 5.475609 6.574837 6.865435 6.132169 4.939127 46 H 6.475726 7.465851 7.348991 6.189895 4.957879 47 H 6.793534 7.952934 8.114426 7.149436 5.835468 48 H 7.861182 8.967575 8.972772 7.858127 6.573024 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414935 1.389167 0.000000 29 C 2.837258 2.436718 1.388831 0.000000 30 C 2.453032 2.794260 2.386729 1.394480 0.000000 31 C 1.399324 2.384137 2.725633 2.400116 1.388021 32 H 5.660027 5.658236 6.479843 7.236957 7.239252 33 H 3.229479 3.776351 4.193514 4.175961 3.676906 34 H 3.210889 3.627940 5.015635 5.902026 5.658132 35 H 2.778785 4.058490 5.016807 5.076684 4.122360 36 H 7.340250 8.358109 9.645218 10.074171 9.254959 37 H 8.397400 9.209580 10.580878 11.229411 10.583094 38 H 10.114361 10.699518 12.087873 12.919683 12.450217 39 H 8.187059 8.230314 9.519103 10.653949 10.629308 40 H 5.932237 6.168542 7.511521 8.522133 8.359784 41 H 2.152076 1.081698 2.148056 3.409403 3.875811 42 H 3.920804 3.412320 2.150897 1.083766 2.167905 43 H 3.419110 3.877695 3.384863 2.167898 1.084012 44 H 2.758880 4.014613 4.956467 5.015626 4.076570 45 H 3.476260 4.509005 5.736309 6.162100 5.454234 46 H 3.342749 3.675041 4.753580 5.458634 5.240273 47 H 4.027738 4.748723 5.659789 5.981416 5.425757 48 H 2.688115 3.215942 3.950512 4.257796 3.867089 31 32 33 34 35 31 C 0.000000 32 H 6.498809 0.000000 33 H 3.163567 4.168748 0.000000 34 H 4.453521 5.059536 5.025375 0.000000 35 H 2.850644 7.157376 4.812686 3.496349 0.000000 36 H 7.894541 8.824566 8.582915 5.266701 5.222681 37 H 9.203192 8.505299 9.345831 5.688796 6.844114 38 H 11.099550 9.264261 10.982198 7.073697 8.968788 39 H 9.482307 7.487065 9.576170 5.039416 8.101469 40 H 7.164331 6.544600 7.650308 2.775543 5.646201 41 H 3.373454 5.329133 4.336271 3.191382 4.540320 42 H 3.394395 8.017522 4.940650 6.955399 6.083201 43 H 2.138517 8.022085 4.160895 6.578093 4.592639 44 H 2.827325 5.171591 2.681551 3.654257 2.569318 45 H 4.122840 4.618259 3.791346 2.566080 3.037031 46 H 4.264670 7.483675 6.335335 2.682087 3.066777 47 H 4.447854 8.650100 6.896258 3.908464 2.516500 48 H 3.083896 7.940348 5.817858 3.773009 2.478469 36 37 38 39 40 36 H 0.000000 37 H 2.311048 0.000000 38 H 4.717463 2.457606 0.000000 39 H 6.315021 4.963265 4.309952 0.000000 40 H 4.775831 4.305083 4.962598 2.472447 0.000000 41 H 8.262926 8.879422 10.166697 7.390410 5.486585 42 H 11.135697 12.311808 13.991252 11.630546 9.541020 43 H 9.762359 11.226415 13.197529 11.589950 9.277295 44 H 6.055107 7.154745 9.107036 8.325562 6.127587 45 H 4.870397 5.587559 7.397731 6.693586 4.615723 46 H 5.836252 6.909195 8.489093 6.415885 4.083586 47 H 5.385175 6.976405 8.879007 7.569498 5.185295 48 H 6.721880 8.138920 9.954808 8.123902 5.739890 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.959362 2.527812 0.000000 44 H 4.501544 6.016134 4.552116 0.000000 45 H 4.589024 7.221066 6.102829 1.771116 0.000000 46 H 3.520785 6.411484 6.072207 4.786536 4.434713 47 H 4.920839 6.893754 6.002618 4.923245 4.845981 48 H 3.580959 5.152645 4.559972 4.434709 4.760511 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774293 1.770300 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): 0.2270623 0.0712607 0.0647989 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 3103.1655649373 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000091 -0.000023 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3629 3383. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2824 2703. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 4 cycles NFock= 4 Conv=0.83D-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 0.000001401 0.000000028 0.000000716 2 9 0.000001283 0.000001221 0.000001450 3 9 -0.000002649 0.000000075 0.000000176 4 8 0.000000598 0.000000763 -0.000002966 5 7 0.000004810 -0.000004012 -0.000005236 6 7 -0.000000090 0.000004423 0.000002823 7 7 0.000000051 -0.000008488 0.000000140 8 7 -0.000000441 0.000000880 -0.000001492 9 7 -0.000003689 -0.000000637 -0.000004363 10 6 0.000006619 -0.000000995 -0.000000557 11 6 -0.000001220 0.000007183 0.000004913 12 6 -0.000000917 -0.000003116 -0.000001046 13 6 -0.000002671 -0.000000080 0.000000293 14 6 0.000003553 -0.000000156 0.000001431 15 6 -0.000001772 0.000003078 0.000001082 16 6 0.000002350 0.000002463 0.000002466 17 6 -0.000000905 0.000002129 0.000002720 18 6 -0.000001293 -0.000000019 -0.000001750 19 6 0.000004316 -0.000005510 0.000002540 20 6 0.000001584 -0.000001537 0.000000344 21 6 0.000001770 -0.000000676 -0.000000660 22 6 -0.000001522 0.000000180 -0.000003490 23 6 -0.000000479 -0.000001118 -0.000002355 24 6 -0.000001990 -0.000000268 -0.000000060 25 6 -0.000002607 -0.000000846 0.000000032 26 6 0.000000316 0.000000706 0.000001353 27 6 0.000000231 -0.000000213 -0.000000205 28 6 -0.000001236 0.000000151 -0.000000554 29 6 0.000000388 0.000000973 0.000000404 30 6 0.000001440 0.000000130 0.000001776 31 6 -0.000000846 0.000001084 0.000000262 32 1 0.000003155 -0.000001622 -0.000000269 33 1 0.000001502 -0.000000474 -0.000000388 34 1 -0.000002515 -0.000000787 0.000002428 35 1 -0.000001738 0.000002599 -0.000000171 36 1 -0.000000410 0.000000846 0.000000813 37 1 -0.000000455 0.000000111 0.000000764 38 1 0.000000320 -0.000001401 0.000000821 39 1 0.000000327 -0.000002791 -0.000002022 40 1 -0.000000256 -0.000000875 -0.000001541 41 1 -0.000000917 0.000000058 -0.000000474 42 1 -0.000001126 0.000001284 0.000000038 43 1 -0.000000627 0.000002256 0.000000295 44 1 -0.000000373 0.000001934 -0.000000959 45 1 0.000001951 -0.000000430 0.000001102 46 1 -0.000001033 0.000000551 0.000000435 47 1 -0.000002852 -0.000000323 0.000000457 48 1 -0.000001335 0.000001268 -0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008488 RMS 0.000002101 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 0.000004780 RMS 0.000001072 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 27 26 28 29 30 31 32 33 34 DE= 9.04D-10 DEPred=-1.11D-11 R=-8.17D+01 Trust test=-8.17D+01 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00000 0.00143 0.00230 0.00330 0.00397 Eigenvalues --- 0.00556 0.00859 0.00945 0.01321 0.01527 Eigenvalues --- 0.01730 0.01779 0.01932 0.01980 0.02015 Eigenvalues --- 0.02067 0.02083 0.02089 0.02118 0.02126 Eigenvalues --- 0.02145 0.02150 0.02164 0.02166 0.02186 Eigenvalues --- 0.02191 0.02207 0.02215 0.02243 0.02379 Eigenvalues --- 0.02424 0.02521 0.03068 0.04169 0.04345 Eigenvalues --- 0.04662 0.05045 0.05273 0.05334 0.05509 Eigenvalues --- 0.05533 0.05806 0.06547 0.06712 0.07165 Eigenvalues --- 0.07405 0.08189 0.08337 0.09674 0.11501 Eigenvalues --- 0.12892 0.14303 0.15155 0.15617 0.15932 Eigenvalues --- 0.15957 0.15979 0.15992 0.16004 0.16009 Eigenvalues --- 0.16017 0.16032 0.16107 0.16670 0.18078 Eigenvalues --- 0.18509 0.19274 0.20420 0.21262 0.21748 Eigenvalues --- 0.22153 0.22309 0.22561 0.23154 0.23609 Eigenvalues --- 0.23719 0.24103 0.24402 0.24754 0.24826 Eigenvalues --- 0.25006 0.25016 0.25423 0.25717 0.26305 Eigenvalues --- 0.26808 0.27992 0.28413 0.29519 0.29608 Eigenvalues --- 0.31276 0.32684 0.33763 0.34075 0.34364 Eigenvalues --- 0.34496 0.34596 0.34873 0.34959 0.35307 Eigenvalues --- 0.35359 0.35385 0.35427 0.35474 0.35508 Eigenvalues --- 0.35614 0.35823 0.35916 0.36134 0.36363 Eigenvalues --- 0.36804 0.38131 0.40278 0.41475 0.41671 Eigenvalues --- 0.42651 0.43058 0.44768 0.44816 0.45268 Eigenvalues --- 0.45481 0.46002 0.46380 0.46670 0.46894 Eigenvalues --- 0.47425 0.48283 0.48688 0.49676 0.50455 Eigenvalues --- 0.51285 0.52298 0.52911 0.53654 0.57790 Eigenvalues --- 0.62911 0.67946 1.25246 Eigenvalue 1 is 1.10D-06 Eigenvector: D75 D73 D76 D74 D64 1 0.45567 0.45442 0.45298 0.45173 -0.13068 D66 D68 D63 D65 D67 1 -0.12465 -0.12345 -0.12293 -0.11691 -0.11570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.72083183D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00569 0.46489 0.45371 0.03766 0.03806 Iteration 1 RMS(Cart)= 0.00006559 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00001 0.00000 0.00001 1.84826 R7 2.57336 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74757 0.00000 0.00001 0.00000 0.00001 2.74758 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46772 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95363 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06075 0.00000 0.00001 0.00000 0.00001 2.06076 R20 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97928 0.00000 -0.00001 0.00000 -0.00001 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06462 0.00000 0.00001 0.00000 0.00001 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00001 0.00000 0.00001 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59493 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70628 0.00000 0.00001 0.00000 0.00001 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04901 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65523 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86218 0.00000 -0.00001 0.00000 -0.00001 1.86217 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78710 0.00000 0.00001 0.00000 0.00001 1.78711 A7 1.78640 0.00000 0.00001 0.00000 0.00001 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01121 0.00000 -0.00001 0.00000 -0.00001 2.01120 A10 2.12172 0.00000 0.00001 0.00000 0.00001 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93062 0.00000 -0.00001 0.00000 -0.00001 1.93061 A13 2.14587 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20664 0.00000 0.00001 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85715 0.00000 -0.00001 0.00000 -0.00001 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89579 0.00000 0.00001 0.00000 0.00001 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00001 0.00000 0.00001 1.92887 A27 1.94970 0.00000 0.00000 0.00000 0.00000 1.94970 A28 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88842 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92619 0.00000 -0.00001 0.00000 -0.00001 1.92618 A34 1.92426 0.00000 0.00001 0.00000 0.00001 1.92427 A35 1.93208 0.00000 0.00001 0.00000 0.00001 1.93209 A36 1.89588 0.00000 -0.00001 0.00000 -0.00001 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 A41 2.16333 0.00000 0.00000 0.00000 0.00000 2.16332 A42 1.93140 0.00000 -0.00001 0.00000 -0.00001 1.93139 A43 2.10397 0.00000 0.00000 0.00000 0.00000 2.10396 A44 2.24758 0.00000 0.00001 0.00000 0.00001 2.24759 A45 1.98887 0.00000 0.00000 0.00000 0.00000 1.98887 A46 2.08790 0.00000 -0.00001 0.00000 -0.00001 2.08789 A47 2.20634 0.00000 0.00000 0.00000 0.00000 2.20634 A48 2.11549 0.00000 0.00000 0.00000 0.00000 2.11549 A49 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A50 2.07140 0.00000 0.00000 0.00000 0.00000 2.07141 A51 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A52 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07467 0.00000 0.00000 0.00000 0.00000 2.07466 A54 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A55 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A56 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A57 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A58 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A59 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A60 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A61 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A62 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A63 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A64 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A65 2.08990 0.00000 0.00000 0.00000 0.00000 2.08989 A66 2.10446 0.00000 0.00001 0.00000 0.00001 2.10446 A67 2.13973 0.00000 -0.00001 0.00000 -0.00001 2.13973 A68 2.03893 0.00000 0.00000 0.00000 0.00000 2.03893 A69 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A72 2.06850 0.00000 0.00000 0.00000 0.00000 2.06849 A73 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A74 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A75 2.06084 0.00000 0.00000 0.00000 0.00000 2.06083 A76 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 A77 2.12112 0.00000 0.00000 0.00000 0.00000 2.12111 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A80 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A81 2.08092 0.00000 0.00000 0.00000 0.00000 2.08091 A82 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 A83 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A84 3.14100 0.00000 -0.00001 0.00000 -0.00001 3.14099 A85 3.14238 0.00000 0.00000 0.00000 0.00000 3.14238 D1 0.00087 0.00000 0.00001 0.00000 0.00001 0.00088 D2 3.11473 0.00000 -0.00003 0.00000 -0.00003 3.11471 D3 0.00616 0.00000 -0.00001 0.00000 -0.00001 0.00615 D4 -3.11386 0.00000 0.00001 0.00000 0.00001 -3.11385 D5 1.26328 0.00000 0.00003 0.00000 0.00003 1.26331 D6 -0.83834 0.00000 0.00003 0.00000 0.00003 -0.83831 D7 -2.93746 0.00000 0.00002 0.00000 0.00002 -2.93744 D8 0.00052 0.00000 -0.00005 0.00000 -0.00005 0.00046 D9 3.12369 0.00000 0.00000 0.00000 0.00000 3.12369 D10 -0.00135 0.00000 0.00007 0.00000 0.00007 -0.00128 D11 -3.13281 0.00000 -0.00001 0.00000 -0.00001 -3.13282 D12 -3.12245 0.00000 0.00000 0.00000 0.00001 -3.12244 D13 0.02927 0.00000 -0.00007 0.00000 -0.00007 0.02920 D14 -1.54545 0.00000 -0.00006 0.00000 -0.00006 -1.54551 D15 2.59367 0.00000 -0.00005 0.00000 -0.00006 2.59361 D16 0.55650 0.00000 -0.00006 0.00000 -0.00007 0.55643 D17 1.57360 0.00000 0.00001 0.00000 0.00001 1.57361 D18 -0.57047 0.00000 0.00001 0.00000 0.00001 -0.57046 D19 -2.60763 0.00000 0.00000 0.00000 0.00000 -2.60764 D20 0.00046 0.00000 0.00003 0.00000 0.00003 0.00049 D21 3.13439 0.00000 0.00002 0.00000 0.00002 3.13441 D22 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D23 -3.13503 0.00000 0.00002 0.00000 0.00002 -3.13501 D24 0.00150 0.00000 -0.00004 0.00000 -0.00004 0.00146 D25 3.13253 0.00000 0.00003 0.00000 0.00003 3.13256 D26 -0.00767 0.00000 0.00000 0.00000 0.00000 -0.00767 D27 -3.12110 0.00000 0.00003 0.00000 0.00004 -3.12107 D28 0.01273 0.00000 -0.00001 0.00000 -0.00001 0.01272 D29 -3.14134 0.00000 -0.00001 0.00000 -0.00001 -3.14135 D30 0.93349 0.00000 -0.00003 0.00000 -0.00003 0.93345 D31 3.04507 0.00000 -0.00004 0.00000 -0.00004 3.04503 D32 -1.11914 0.00000 -0.00003 0.00000 -0.00003 -1.11918 D33 3.06035 0.00000 -0.00003 0.00000 -0.00003 3.06031 D34 -1.11125 0.00000 -0.00004 0.00000 -0.00004 -1.11129 D35 1.00771 0.00000 -0.00003 0.00000 -0.00003 1.00768 D36 -1.13708 0.00000 -0.00002 0.00000 -0.00002 -1.13710 D37 0.97451 0.00000 -0.00002 0.00000 -0.00003 0.97448 D38 3.09348 0.00000 -0.00002 0.00000 -0.00002 3.09346 D39 -1.05927 0.00000 -0.00001 0.00000 -0.00001 -1.05927 D40 1.07662 0.00000 -0.00001 0.00000 -0.00001 1.07661 D41 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14016 D42 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D43 -1.03119 0.00000 -0.00001 0.00000 -0.00001 -1.03120 D44 1.03236 0.00000 0.00000 0.00000 0.00000 1.03235 D45 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D46 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D47 -1.07997 0.00000 0.00000 0.00000 0.00000 -1.07997 D48 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D49 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D50 2.07196 0.00000 0.00000 0.00000 0.00000 2.07197 D51 -1.05681 0.00000 0.00000 0.00000 0.00000 -1.05681 D52 -2.10551 0.00000 0.00000 0.00000 0.00000 -2.10551 D53 1.04890 0.00000 0.00000 0.00000 0.00000 1.04890 D54 1.00988 0.00000 -0.00001 0.00000 -0.00001 1.00987 D55 3.10435 0.00000 -0.00002 0.00000 -0.00002 3.10433 D56 -1.08974 0.00000 -0.00001 0.00000 -0.00001 -1.08975 D57 -1.13977 0.00000 -0.00001 0.00000 -0.00001 -1.13977 D58 0.95470 0.00000 -0.00001 0.00000 -0.00001 0.95469 D59 3.04379 0.00000 0.00000 0.00000 0.00000 3.04379 D60 3.08366 0.00000 -0.00001 0.00000 -0.00001 3.08365 D61 -1.10505 0.00000 -0.00002 0.00000 -0.00002 -1.10507 D62 0.98404 0.00000 -0.00001 0.00000 -0.00001 0.98403 D63 2.35923 0.00000 -0.00002 0.00000 -0.00002 2.35921 D64 -0.81303 0.00000 -0.00006 0.00000 -0.00005 -0.81308 D65 -1.76545 0.00000 -0.00002 0.00000 -0.00002 -1.76547 D66 1.34547 0.00000 -0.00006 0.00000 -0.00006 1.34542 D67 0.30018 0.00000 -0.00002 0.00000 -0.00002 0.30016 D68 -2.87208 0.00000 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-3.11802 0.00000 -0.00001 0.00000 -0.00001 -3.11803 D88 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14101 0.00000 -0.00001 0.00000 -0.00001 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00001 0.00000 0.00001 3.14131 D97 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00502 0.00000 -0.00001 0.00000 -0.00001 0.00501 D101 -3.12964 0.00000 -0.00001 0.00000 -0.00001 -3.12965 D102 0.01164 0.00000 -0.00001 0.00000 -0.00001 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14113 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00084 0.00000 -0.00001 0.00000 -0.00001 0.00083 D109 3.14117 0.00000 0.00001 0.00000 0.00001 3.14117 D110 -0.00062 0.00000 0.00001 0.00000 0.00001 -0.00061 D111 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D112 3.14129 0.00000 0.00001 0.00000 0.00001 3.14130 D113 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00001 0.00000 0.00001 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00076 0.00000 0.00001 0.00000 0.00001 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-9.220352D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976406 6.704889 2 9 0 -1.998123 10.821441 2.785465 3 9 0 2.381735 9.348631 -0.089180 4 8 0 1.104266 8.428612 4.462838 5 7 0 1.121937 11.240803 5.080625 6 7 0 2.155394 10.965575 5.923611 7 7 0 2.676551 12.712258 4.569640 8 7 0 -0.489608 7.369607 6.503792 9 7 0 3.757922 4.170103 12.011509 10 6 0 3.055924 11.872885 5.575222 11 6 0 1.455814 12.281269 4.285901 12 6 0 -0.097133 10.448868 5.107188 13 6 0 -0.043297 9.199629 4.169405 14 6 0 -1.346420 8.336975 4.377357 15 6 0 -1.368981 7.104273 3.449549 16 6 0 -1.470297 7.887776 5.814579 17 6 0 -2.190707 7.267740 8.068794 18 6 0 -0.869726 7.017355 7.789615 19 6 0 2.975551 4.654555 11.298445 20 6 0 0.119047 6.417406 8.703084 21 6 0 -0.124835 6.330142 10.085738 22 6 0 0.804517 5.751590 10.938697 23 6 0 2.012196 5.249857 10.421810 24 6 0 2.271007 5.338299 9.043603 25 6 0 1.332046 5.916240 8.198856 26 6 0 0.076116 9.648585 2.709577 27 6 0 1.189975 9.288130 1.942723 28 6 0 1.292510 9.713873 0.624385 29 6 0 0.322122 10.497448 0.013479 30 6 0 -0.793647 10.864812 0.764927 31 6 0 -0.893425 10.438827 2.082190 32 1 0 4.016592 11.935437 6.068096 33 1 0 0.789578 12.687254 3.538339 34 1 0 0.936870 7.991213 5.321477 35 1 0 -2.205932 8.969100 4.142134 36 1 0 -2.741372 7.061547 8.974427 37 1 0 -1.041061 6.731763 10.504504 38 1 0 0.606405 5.692590 12.003103 39 1 0 3.201754 4.952295 8.642772 40 1 0 1.530556 5.976219 7.135570 41 1 0 1.968655 8.678256 2.380652 42 1 0 0.438487 10.809242 -1.017925 43 1 0 -1.584657 11.474665 0.343656 44 1 0 -0.933949 11.091984 4.832700 45 1 0 -0.231249 10.124618 6.139339 46 1 0 -0.487765 6.482626 3.622069 47 1 0 -2.262394 6.503898 3.639685 48 1 0 -1.380280 7.410333 2.401046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941289 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679365 4.261928 4.816558 0.000000 5 N 5.486738 3.895947 5.647502 2.879303 0.000000 6 N 5.991462 5.207730 6.230521 3.110451 1.361768 7 N 7.678667 5.348930 5.753738 4.564330 2.200707 8 N 2.569223 5.293084 7.458447 2.797753 4.428165 9 N 9.381965 12.747245 13.233961 9.064173 10.245993 10 C 7.270994 5.867851 6.237935 4.112102 2.093910 11 C 6.636442 4.038823 5.347806 3.872707 1.351159 12 C 4.118897 3.023735 5.861531 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734556 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957715 4.301297 17 C 1.726942 6.370200 9.580703 5.020696 5.973943 18 C 2.557611 6.386382 8.836416 4.117734 5.398413 19 C 8.220743 11.629219 12.331462 8.029367 9.245314 20 C 4.001896 7.674383 9.540218 4.795341 6.114995 21 C 4.720283 8.773538 10.905188 6.126277 7.121811 22 C 6.097756 10.001668 11.706425 7.013775 8.034253 23 C 6.793524 10.268348 11.287933 6.814556 8.075411 24 C 6.323102 9.351717 9.975106 5.647541 7.201743 25 C 5.005298 8.028438 9.031871 4.507963 6.174016 26 C 5.299673 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664037 3.696483 28 C 7.630784 4.089650 1.352401 4.052290 4.713670 29 C 7.875383 3.629383 2.360576 4.968765 5.183459 30 C 6.956837 2.352704 3.620960 4.817851 4.736674 31 C 5.637239 1.364312 4.077995 3.701245 3.700738 32 H 8.062520 6.942151 6.875781 4.832837 3.136343 33 H 6.812785 3.437929 5.180759 4.369183 2.140404 34 H 4.152170 4.801639 5.762415 0.978060 3.263755 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279593 10.659548 6.083768 6.895871 37 H 4.442756 8.787776 11.436332 6.632002 7.377566 38 H 6.792282 10.865245 12.757028 8.036746 8.886459 39 H 7.147756 9.787423 9.810566 5.827186 7.520629 40 H 4.951123 7.406157 8.018396 3.652321 5.666181 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907269 4.516967 2.602337 6.012439 6.151882 43 H 7.392199 2.561267 4.521021 5.785879 5.460697 44 H 4.170157 2.323109 6.185301 3.374117 2.076122 45 H 3.532632 3.854332 6.798845 2.733256 2.048868 46 H 4.235162 4.669733 5.497398 2.651097 5.230561 47 H 3.475038 4.409161 6.600369 3.964404 5.997355 48 H 4.625616 3.487859 4.910293 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501515 6.504570 0.000000 9 N 9.263317 11.380650 7.655932 0.000000 10 C 1.324968 1.363696 5.806251 10.062378 0.000000 11 C 2.214172 1.325314 5.729584 11.435722 2.095108 12 C 2.451002 3.620112 3.403879 10.097227 3.491224 13 C 3.321151 4.460530 2.999589 10.062007 4.327561 14 C 4.643613 5.946795 2.488304 10.084514 5.772189 15 C 5.783758 7.005029 3.189373 10.402003 6.843824 16 C 4.757139 6.482426 1.305857 8.919490 6.035318 17 C 6.096260 8.097966 2.313730 7.779881 7.412988 18 C 5.312416 7.441522 1.386330 6.880869 6.624986 19 C 8.330093 10.502037 6.509034 1.164156 9.212276 20 C 5.705963 7.953072 2.472657 5.407168 6.940535 21 C 6.634002 8.888560 3.747517 4.842537 7.822019 22 C 7.359456 9.618747 4.895009 3.517760 8.444285 23 C 7.274869 9.506666 5.109132 2.596261 8.273046 24 C 6.435366 8.634586 4.265893 3.519101 7.439528 25 C 5.599144 7.820790 2.881656 4.844605 6.733263 26 C 4.048194 4.428113 4.462045 11.405937 4.694538 27 C 4.426435 4.564565 5.225426 11.583134 4.832987 28 C 5.512996 5.144990 6.575633 12.902645 5.681703 29 C 6.205618 5.586351 7.250273 13.992596 6.348109 30 C 5.942981 5.470939 6.726327 13.857183 6.242943 31 C 4.932472 4.909239 5.397569 12.630254 5.463987 32 H 2.103703 2.155118 6.429812 9.782202 1.081537 33 H 3.243326 2.150552 6.221544 12.375280 3.154110 34 H 3.270199 5.087241 1.954252 8.204618 4.429691 35 H 5.116712 6.167061 3.328900 10.978388 6.178417 36 H 6.966149 8.982571 3.356990 7.734671 8.265120 37 H 7.009071 9.209212 4.088599 5.644768 8.216705 38 H 8.195362 10.431569 5.852867 3.500014 9.247370 39 H 6.681934 8.779708 4.903549 3.502790 7.571374 40 H 5.172324 7.298734 2.534114 5.656678 6.287456 41 H 4.221287 4.643917 4.975531 10.783243 4.646837 42 H 7.152421 6.312787 8.322780 14.995431 7.172997 43 H 6.736695 6.127680 7.483175 14.766129 7.004488 44 H 3.278736 3.966132 4.104398 11.020953 4.132823 45 H 2.539648 4.197039 2.790996 9.265642 3.765657 46 H 5.690362 7.051177 3.015139 9.682785 6.739987 47 H 6.681297 7.987598 3.477834 10.572523 7.801078 48 H 6.127740 7.019336 4.198509 11.369310 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990849 2.542417 1.510872 2.493494 17 C 7.262428 4.824287 4.852710 3.934818 4.694612 18 C 6.737428 4.423528 4.307113 3.689463 4.369552 19 C 10.471491 9.019263 8.977435 8.952156 9.299529 20 C 7.462127 5.406468 5.321782 4.954216 5.503240 21 C 8.458869 6.461473 6.575986 6.172946 6.796042 22 C 9.344549 7.542141 7.644022 7.373054 7.914618 23 C 9.348781 7.728143 7.675827 7.572715 7.967662 24 C 8.456068 6.871780 6.635033 6.622060 6.903739 25 C 7.472625 5.669716 5.376679 5.257185 5.591323 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810516 3.608018 2.546940 3.642175 3.686192 28 C 4.474918 4.750457 3.823087 4.790052 4.677082 29 C 4.766641 5.111165 4.369164 5.147340 5.116644 30 C 4.411766 4.417394 3.863461 4.443553 4.656164 31 C 3.710776 3.128066 2.571925 3.144961 3.635254 32 H 3.139013 4.478389 5.250940 6.676034 7.694240 33 H 1.080530 2.873659 3.640805 4.918472 5.986397 34 H 4.443682 2.674912 1.936044 2.494860 3.099633 35 H 4.939587 2.751014 2.175058 1.092553 2.158180 36 H 8.175827 5.781132 5.910942 4.970479 5.692940 37 H 8.700715 6.621095 6.871636 6.341284 7.072390 38 H 10.182701 8.406593 8.607454 8.304114 8.891473 39 H 8.703131 7.320883 6.970022 7.094767 7.245150 40 H 6.919527 5.173809 4.654623 4.632267 4.823544 41 H 4.107881 3.851824 2.742156 3.884974 3.841845 42 H 5.597534 6.159039 5.452647 6.197343 6.078820 43 H 5.043448 5.094725 4.710407 5.115916 5.365949 44 H 2.724767 1.090506 2.194136 2.822684 4.243136 45 H 3.306442 1.090166 2.184392 2.746607 4.201415 46 H 6.151620 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943242 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741233 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560915 4.957811 3.775700 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287139 5.798687 10.349671 6.809147 27 C 4.901969 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981931 9.601939 30 C 5.900812 8.260580 8.009679 12.795669 9.144768 31 C 4.557562 6.897693 6.654452 11.548425 7.812373 32 H 6.823033 8.020022 7.143337 9.025051 7.251392 33 H 5.772633 7.666698 7.278351 11.380772 8.150779 34 H 2.459329 4.225269 3.209967 7.142384 3.818504 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849331 2.746205 2.735241 4.591112 2.165591 38 H 6.886898 5.077767 4.656979 2.680842 3.413649 39 H 6.200305 5.896556 4.644276 2.681867 3.413689 40 H 3.795284 4.048053 2.696867 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964599 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707528 13.686372 9.917586 44 H 3.393922 5.164938 5.034886 9.926255 6.159574 45 H 2.577629 3.965353 3.575772 8.174443 4.520942 46 H 2.783328 4.825949 4.219036 8.617606 5.117538 47 H 2.696794 4.495064 4.407389 9.461117 5.596137 48 H 3.447936 5.727172 5.426948 10.282571 6.553592 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090747 9.134306 9.087119 7.969691 6.755733 27 C 8.762825 9.673843 9.427545 8.197090 7.108377 28 C 10.147694 11.059966 10.790501 9.538675 8.473263 29 C 10.909473 11.921252 11.778239 10.581026 9.434395 30 C 10.386918 11.498033 11.517633 10.414937 9.179882 31 C 9.029330 10.163214 10.242915 9.191860 7.925914 32 H 8.044389 8.501773 8.226142 7.444658 6.926590 33 H 9.171557 10.142434 10.207441 9.301059 8.237798 34 H 5.156021 6.048685 5.889376 4.761522 3.569452 35 H 6.827993 8.099903 8.429692 7.566379 6.188233 36 H 2.935342 4.260008 5.289003 5.300784 4.301857 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143781 1.083320 41 H 8.322541 9.119250 8.741627 7.459332 6.471901 42 H 11.986283 12.987479 12.816039 11.598434 10.473250 43 H 11.113296 12.276670 12.379611 11.322994 10.055218 44 H 7.136120 8.296100 8.605136 7.817182 6.576782 45 H 5.475713 6.574954 6.865559 6.132281 4.939225 46 H 6.475645 7.465752 7.348877 6.189776 4.957770 47 H 6.793448 7.952828 8.114305 7.149312 5.835356 48 H 7.861135 8.967511 8.972692 7.858039 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660096 5.658330 6.479966 7.237079 7.239354 33 H 3.229456 3.776288 4.193455 4.175932 3.676916 34 H 3.210887 3.627952 5.015646 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340255 8.358111 9.645218 10.074175 9.254964 37 H 8.397429 9.209594 10.580893 11.229438 10.583132 38 H 10.114382 10.699519 12.087874 12.919697 12.450247 39 H 8.187035 8.230272 9.519053 10.653906 10.629277 40 H 5.932206 6.168501 7.511474 8.522089 8.359746 41 H 2.152076 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014588 4.956433 5.015584 4.076527 45 H 3.476254 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675033 4.753571 5.458629 5.240265 47 H 4.027752 4.748734 5.659798 5.981433 5.425774 48 H 2.688131 3.215959 3.950521 4.257808 3.867098 31 32 33 34 35 31 C 0.000000 32 H 6.498889 0.000000 33 H 3.163589 4.168756 0.000000 34 H 4.453513 5.059549 5.025344 0.000000 35 H 2.850639 7.157394 4.812725 3.496329 0.000000 36 H 7.894547 8.824491 8.582963 5.266667 5.222692 37 H 9.203233 8.505281 9.345939 5.688778 6.844148 38 H 11.099585 9.264277 10.982310 7.073684 8.968812 39 H 9.482287 7.487135 9.576191 5.039417 8.101453 40 H 7.164300 6.544628 7.650301 2.775535 5.646179 41 H 3.373454 5.329214 4.336189 3.191404 4.540329 42 H 3.394393 8.017658 4.940621 6.955407 6.083197 43 H 2.138519 8.022189 4.160933 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654265 2.569331 45 H 4.122822 4.618257 3.791358 2.566090 3.037009 46 H 4.264659 7.483677 6.335300 2.682052 3.066776 47 H 4.447868 8.650113 6.896281 3.908428 2.516517 48 H 3.083905 7.940406 5.817870 3.772998 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311050 0.000000 38 H 4.717471 2.457605 0.000000 39 H 6.315037 4.963269 4.309954 0.000000 40 H 4.775846 4.305088 4.962599 2.472445 0.000000 41 H 8.262928 8.879426 10.166686 7.390363 5.486545 42 H 11.135700 12.311835 13.991265 11.630500 9.540975 43 H 9.762367 11.226462 13.197570 11.589925 9.277260 44 H 6.055172 7.154884 9.107186 8.325652 6.127646 45 H 4.870405 5.587659 7.397856 6.693699 4.615803 46 H 5.836235 6.909133 8.488999 6.415756 4.083473 47 H 5.385152 6.976340 8.878907 7.569364 5.185183 48 H 6.721872 8.138892 9.954751 8.123800 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016090 4.552075 0.000000 45 H 4.589038 7.221058 6.102809 1.771127 0.000000 46 H 3.520782 6.411481 6.072200 4.786533 4.434698 47 H 4.920850 6.893771 6.002638 4.923270 4.845970 48 H 3.580978 5.152655 4.559980 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774294 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1644937635 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000102 0.000021 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1369 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3308 3023. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000042 0.000001537 0.000000886 2 9 0.000000397 0.000001613 0.000001041 3 9 -0.000001214 -0.000000203 -0.000000428 4 8 -0.000000348 -0.000000243 -0.000000261 5 7 0.000001196 -0.000000321 0.000000075 6 7 0.000001491 -0.000001093 -0.000000049 7 7 0.000001754 -0.000001195 -0.000000009 8 7 -0.000000240 0.000000227 0.000000161 9 7 -0.000000326 -0.000002804 -0.000001602 10 6 0.000001809 -0.000001335 -0.000000345 11 6 0.000001860 -0.000000212 0.000000236 12 6 0.000000848 0.000000160 0.000000469 13 6 -0.000000080 0.000000398 0.000000211 14 6 -0.000000375 0.000001059 0.000000417 15 6 -0.000001290 0.000001200 0.000000282 16 6 -0.000000218 0.000000844 0.000000479 17 6 0.000000111 0.000000913 0.000000546 18 6 -0.000000137 0.000000316 -0.000000054 19 6 -0.000000475 -0.000002182 -0.000001496 20 6 -0.000000122 -0.000000401 -0.000000213 21 6 0.000000195 -0.000000489 -0.000000224 22 6 0.000000239 -0.000001103 -0.000000587 23 6 -0.000000230 -0.000001663 -0.000000921 24 6 -0.000000629 -0.000001593 -0.000000947 25 6 -0.000000604 -0.000000906 -0.000000680 26 6 -0.000000292 0.000000548 0.000000310 27 6 -0.000000575 0.000000084 -0.000000174 28 6 -0.000000726 0.000000262 -0.000000213 29 6 -0.000000588 0.000000833 0.000000370 30 6 -0.000000087 0.000001289 0.000000665 31 6 0.000000026 0.000001209 0.000000599 32 1 0.000001939 -0.000002023 -0.000000536 33 1 0.000001596 0.000000013 0.000000535 34 1 -0.000000364 -0.000000295 -0.000000237 35 1 -0.000000143 0.000001566 0.000000777 36 1 0.000000255 0.000001086 0.000000629 37 1 0.000000529 -0.000000045 0.000000115 38 1 0.000000427 -0.000001134 -0.000000516 39 1 -0.000000950 -0.000001983 -0.000001372 40 1 -0.000000863 -0.000000889 -0.000000734 41 1 -0.000000776 -0.000000412 -0.000000438 42 1 -0.000000675 0.000000934 0.000000331 43 1 0.000000079 0.000001774 0.000001010 44 1 0.000001157 0.000000788 0.000000738 45 1 0.000001036 0.000000182 0.000000460 46 1 -0.000001586 0.000000693 -0.000000077 47 1 -0.000001607 0.000001616 0.000000448 48 1 -0.000001468 0.000001378 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002804 RMS 0.000000916 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 0.000000173 RMS 0.000000036 Search for a local minimum. Step number 35 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 27 29 30 31 32 33 34 35 DE= -9.29D-10 DEPred=-9.22D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00020 0.00228 0.00252 0.00374 0.00493 Eigenvalues --- 0.00619 0.00750 0.00965 0.01413 0.01456 Eigenvalues --- 0.01709 0.01764 0.01874 0.01964 0.02012 Eigenvalues --- 0.02059 0.02082 0.02092 0.02119 0.02137 Eigenvalues --- 0.02145 0.02162 0.02163 0.02180 0.02189 Eigenvalues --- 0.02200 0.02211 0.02214 0.02241 0.02352 Eigenvalues --- 0.02424 0.02715 0.03092 0.03795 0.04505 Eigenvalues --- 0.04568 0.04916 0.05107 0.05227 0.05522 Eigenvalues --- 0.05578 0.05814 0.06530 0.06623 0.06937 Eigenvalues --- 0.07447 0.08220 0.08306 0.09545 0.11157 Eigenvalues --- 0.13138 0.14314 0.15323 0.15400 0.15874 Eigenvalues --- 0.15932 0.15980 0.15993 0.16004 0.16007 Eigenvalues --- 0.16017 0.16044 0.16101 0.16869 0.18092 Eigenvalues --- 0.18844 0.19202 0.20461 0.20707 0.21691 Eigenvalues --- 0.22034 0.22342 0.22669 0.23042 0.23593 Eigenvalues --- 0.23907 0.24039 0.24542 0.24587 0.24818 Eigenvalues --- 0.24978 0.25021 0.25444 0.25765 0.26102 Eigenvalues --- 0.26726 0.27862 0.28377 0.29493 0.30095 Eigenvalues --- 0.31500 0.32930 0.33661 0.33969 0.34310 Eigenvalues --- 0.34367 0.34591 0.34799 0.34875 0.34984 Eigenvalues --- 0.35344 0.35387 0.35411 0.35485 0.35510 Eigenvalues --- 0.35679 0.35697 0.35886 0.36042 0.36320 Eigenvalues --- 0.36545 0.38410 0.39802 0.41548 0.42186 Eigenvalues --- 0.42565 0.42995 0.43690 0.44169 0.44828 Eigenvalues --- 0.45919 0.46248 0.46478 0.46590 0.46920 Eigenvalues --- 0.47436 0.48293 0.48797 0.49545 0.49973 Eigenvalues --- 0.51158 0.52440 0.53061 0.55322 0.57888 Eigenvalues --- 0.62247 0.68767 1.24958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.54398864D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.30793 0.00571 0.45246 0.21112 0.02279 Iteration 1 RMS(Cart)= 0.00000446 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00000 1.86217 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A28 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A34 1.92427 0.00000 0.00000 0.00000 0.00000 1.92427 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A36 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 A41 2.16332 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0.00000 0.00000 0.00000 2.09234 A61 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A62 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A63 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A64 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A65 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A66 2.10446 0.00000 0.00000 0.00000 0.00000 2.10447 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.03893 0.00000 0.00000 0.00000 0.00000 2.03893 A69 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A72 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A73 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A74 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A75 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A76 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A77 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.12076 0.00000 0.00000 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3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.485645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976405 6.704887 2 9 0 -1.998123 10.821441 2.785467 3 9 0 2.381734 9.348636 -0.089181 4 8 0 1.104265 8.428609 4.462835 5 7 0 1.121938 11.240799 5.080625 6 7 0 2.155397 10.965570 5.923609 7 7 0 2.676548 12.712259 4.569643 8 7 0 -0.489608 7.369603 6.503790 9 7 0 3.757923 4.170110 12.011514 10 6 0 3.055924 11.872883 5.575221 11 6 0 1.455812 12.281269 4.285905 12 6 0 -0.097131 10.448864 5.107189 13 6 0 -0.043297 9.199626 4.169404 14 6 0 -1.346420 8.336973 4.377355 15 6 0 -1.368982 7.104271 3.449546 16 6 0 -1.470296 7.887773 5.814577 17 6 0 -2.190707 7.267740 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654561 11.298448 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124833 6.330148 10.085738 22 6 0 0.804519 5.751597 10.938698 23 6 0 2.012196 5.249860 10.421812 24 6 0 2.271005 5.338295 9.043604 25 6 0 1.332044 5.916235 8.198856 26 6 0 0.076116 9.648584 2.709577 27 6 0 1.189975 9.288131 1.942722 28 6 0 1.292510 9.713876 0.624385 29 6 0 0.322122 10.497453 0.013480 30 6 0 -0.793647 10.864816 0.764929 31 6 0 -0.893425 10.438828 2.082191 32 1 0 4.016594 11.935434 6.068094 33 1 0 0.789573 12.687257 3.538346 34 1 0 0.936870 7.991209 5.321474 35 1 0 -2.205931 8.969098 4.142132 36 1 0 -2.741372 7.061548 8.974426 37 1 0 -1.041058 6.731773 10.504504 38 1 0 0.606408 5.692603 12.003105 39 1 0 3.201751 4.952287 8.642774 40 1 0 1.530552 5.976209 7.135569 41 1 0 1.968655 8.678255 2.380649 42 1 0 0.438487 10.809249 -1.017923 43 1 0 -1.584656 11.474670 0.343660 44 1 0 -0.933949 11.091980 4.832704 45 1 0 -0.231246 10.124611 6.139340 46 1 0 -0.487766 6.482623 3.622065 47 1 0 -2.262395 6.503897 3.639682 48 1 0 -1.380280 7.410333 2.401043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941286 0.000000 3 F 8.761820 5.442050 0.000000 4 O 4.679364 4.261927 4.816558 0.000000 5 N 5.486735 3.895946 5.647501 2.879304 0.000000 6 N 5.991461 5.207728 6.230517 3.110451 1.361767 7 N 7.678664 5.348928 5.753739 4.564334 2.200707 8 N 2.569224 5.293083 7.458448 2.797753 4.428164 9 N 9.381965 12.747243 13.233966 9.064174 10.245988 10 C 7.270993 5.867849 6.237933 4.112104 2.093910 11 C 6.636439 4.038822 5.347808 3.872710 1.351159 12 C 4.118894 3.023735 5.861530 2.437207 1.453959 13 C 4.066648 2.892562 4.902910 1.413318 2.520810 14 C 2.865236 3.021822 5.905298 2.453887 3.875511 15 C 3.734556 3.828077 5.623845 2.982880 5.096662 16 C 1.753220 4.249766 7.199071 2.957715 4.301296 17 C 1.726942 6.370197 9.580704 5.020696 5.973940 18 C 2.557611 6.386380 8.836418 4.117734 5.398411 19 C 8.220743 11.629217 12.331466 8.029368 9.245309 20 C 4.001896 7.674381 9.540220 4.795342 6.114992 21 C 4.720283 8.773533 10.905189 6.126276 7.121804 22 C 6.097756 10.001664 11.706427 7.013775 8.034246 23 C 6.793524 10.268346 11.287936 6.814557 8.075407 24 C 6.323102 9.351717 9.975112 5.647544 7.201743 25 C 5.005298 8.028439 9.031877 4.507966 6.174018 26 C 5.299671 2.384077 3.638529 2.370516 3.041506 27 C 6.463059 3.636651 2.356392 2.664037 3.696482 28 C 7.630783 4.089651 1.352400 4.052290 4.713668 29 C 7.875382 3.629383 2.360576 4.968765 5.183457 30 C 6.956836 2.352704 3.620960 4.817851 4.736672 31 C 5.637237 1.364313 4.077995 3.701245 3.700736 32 H 8.062520 6.942149 6.875778 4.832839 3.136342 33 H 6.812779 3.437927 5.180764 4.369187 2.140404 34 H 4.152170 4.801638 5.762416 0.978059 3.263755 35 H 2.854697 2.305406 6.252579 3.369329 4.137162 36 H 2.458410 7.279590 10.659548 6.083768 6.895867 37 H 4.442755 8.787769 11.436330 6.632000 7.377556 38 H 6.792282 10.865239 12.757028 8.036745 8.886450 39 H 7.147757 9.787425 9.810573 5.827190 7.520632 40 H 4.951123 7.406160 8.018404 3.652327 5.666187 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907267 4.516967 2.602337 6.012439 6.151880 43 H 7.392197 2.561267 4.521021 5.785879 5.460695 44 H 4.170152 2.323110 6.185302 3.374117 2.076122 45 H 3.532631 3.854334 6.798844 2.733255 2.048868 46 H 4.235163 4.669734 5.497401 2.651097 5.230562 47 H 3.475039 4.409162 6.600371 3.964404 5.997355 48 H 4.625616 3.487861 4.910295 3.385386 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501515 6.504571 0.000000 9 N 9.263312 11.380646 7.655932 0.000000 10 C 1.324968 1.363696 5.806252 10.062374 0.000000 11 C 2.214172 1.325314 5.729584 11.435718 2.095108 12 C 2.451002 3.620112 3.403877 10.097222 3.491224 13 C 3.321151 4.460531 2.999589 10.062007 4.327562 14 C 4.643613 5.946796 2.488304 10.084515 5.772190 15 C 5.783758 7.005031 3.189374 10.402007 6.843825 16 C 4.757139 6.482426 1.305858 8.919491 6.035318 17 C 6.096259 8.097963 2.313730 7.779881 7.412987 18 C 5.312415 7.441520 1.386330 6.880870 6.624985 19 C 8.330089 10.502034 6.509034 1.164156 9.212272 20 C 5.705962 7.953071 2.472657 5.407168 6.940534 21 C 6.633996 8.888554 3.747517 4.842537 7.822013 22 C 7.359450 9.618740 4.895009 3.517759 8.444279 23 C 7.274866 9.506663 5.109132 2.596261 8.273043 24 C 6.435367 8.634589 4.265894 3.519101 7.439530 25 C 5.599146 7.820794 2.881656 4.844605 6.733266 26 C 4.048192 4.428114 4.462046 11.405937 4.694537 27 C 4.426432 4.564567 5.225427 11.583137 4.832986 28 C 5.512993 5.144991 6.575634 12.902647 5.681701 29 C 6.205614 5.586350 7.250274 13.992598 6.348106 30 C 5.942978 5.470937 6.726327 13.857184 6.242940 31 C 4.932470 4.909237 5.397569 12.630254 5.463985 32 H 2.103703 2.155118 6.429813 9.782198 1.081537 33 H 3.243325 2.150552 6.221543 12.375276 3.154111 34 H 3.270198 5.087243 1.954253 8.204619 4.429692 35 H 5.116712 6.167060 3.328900 10.978388 6.178417 36 H 6.966147 8.982567 3.356990 7.734672 8.265118 37 H 7.009063 9.209201 4.088598 5.644768 8.216697 38 H 8.195354 10.431559 5.852867 3.500014 9.247361 39 H 6.681937 8.779715 4.903549 3.502790 7.571379 40 H 5.172330 7.298744 2.534115 5.656678 6.287465 41 H 4.221285 4.643920 4.975532 10.783247 4.646837 42 H 7.152417 6.312785 8.322781 14.995434 7.172994 43 H 6.736692 6.127677 7.483175 14.766129 7.004484 44 H 3.278736 3.966131 4.104395 11.020946 4.132823 45 H 2.539648 4.197039 2.790994 9.265634 3.765657 46 H 5.690362 7.051181 3.015141 9.682790 6.739989 47 H 6.681297 7.987600 3.477835 10.572528 7.801079 48 H 6.127739 7.019338 4.198510 11.369314 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428910 1.562989 0.000000 14 C 4.839250 2.559973 1.576561 0.000000 15 C 5.956531 3.943563 2.581889 1.543014 0.000000 16 C 5.495613 2.990847 2.542416 1.510872 2.493494 17 C 7.262425 4.824283 4.852709 3.934818 4.694613 18 C 6.737426 4.423525 4.307112 3.689463 4.369553 19 C 10.471487 9.019258 8.977434 8.952157 9.299533 20 C 7.462125 5.406464 5.321782 4.954217 5.503242 21 C 8.458862 6.461466 6.575984 6.172946 6.796044 22 C 9.344541 7.542134 7.644020 7.373054 7.914621 23 C 9.348777 7.728139 7.675826 7.572716 7.967666 24 C 8.456070 6.871779 6.635035 6.622062 6.903742 25 C 7.472628 5.669716 5.376681 5.257187 5.591325 26 C 3.364432 2.533576 1.531965 2.554489 3.018177 27 C 3.810519 3.608018 2.546940 3.642175 3.686193 28 C 4.474920 4.750457 3.823087 4.790052 4.677084 29 C 4.766641 5.111164 4.369163 5.147340 5.116646 30 C 4.411765 4.417394 3.863461 4.443554 4.656166 31 C 3.710776 3.128066 2.571925 3.144961 3.635256 32 H 3.139013 4.478388 5.250941 6.676034 7.694241 33 H 1.080530 2.873658 3.640807 4.918472 5.986399 34 H 4.443683 2.674910 1.936043 2.494860 3.099633 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175822 5.781128 5.910941 4.970479 5.692941 37 H 8.700704 6.621086 6.871632 6.341283 7.072392 38 H 10.182691 8.406584 8.607451 8.304114 8.891476 39 H 8.703137 7.320884 6.970025 7.094769 7.245153 40 H 6.919535 5.173812 4.654627 4.632269 4.823545 41 H 4.107885 3.851824 2.742156 3.884974 3.841846 42 H 5.597534 6.159039 5.452647 6.197343 6.078822 43 H 5.043446 5.094725 4.710407 5.115916 5.365952 44 H 2.724766 1.090506 2.194136 2.822683 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151624 4.253146 2.806998 2.178615 1.092131 47 H 6.900775 4.733361 3.531566 2.177921 1.093064 48 H 5.943244 4.266423 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629450 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243013 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416607 3.784438 2.458921 2.431284 23 C 6.349248 5.222350 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775701 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890099 6.287137 5.798686 10.349671 6.809147 27 C 4.901970 7.282838 6.601889 10.591877 7.422294 28 C 6.156773 8.575289 7.955313 11.931677 8.803926 29 C 6.608776 9.035121 8.602316 12.981932 9.601939 30 C 5.900812 8.260578 8.009678 12.795669 9.144767 31 C 4.557562 6.897691 6.654451 11.548425 7.812372 32 H 6.823034 8.020021 7.143337 9.025048 7.251392 33 H 5.772632 7.666692 7.278348 11.380768 8.150776 34 H 2.459329 4.225269 3.209968 7.142385 3.818505 35 H 2.123086 4.279429 4.347283 9.832388 5.720047 36 H 3.504701 1.079777 2.215580 6.624038 2.944578 37 H 4.849330 2.746205 2.735241 4.591112 2.165591 38 H 6.886898 5.077768 4.656979 2.680842 3.413650 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186433 6.330236 9.835197 6.964602 42 H 7.672127 10.100661 9.677943 14.000352 10.671846 43 H 6.542924 8.817213 8.707527 13.686372 9.917586 44 H 3.393920 5.164932 5.034881 9.926248 6.159569 45 H 2.577628 3.965349 3.575768 8.174436 4.520936 46 H 2.783329 4.825951 4.219038 8.617611 5.117541 47 H 2.696794 4.495066 4.407390 9.461121 5.596140 48 H 3.447936 5.727172 5.426949 10.282575 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090745 9.134304 9.087120 7.969694 6.755736 27 C 8.762825 9.673843 9.427547 8.197094 7.108381 28 C 10.147694 11.059966 10.790504 9.538680 8.473267 29 C 10.909472 11.921252 11.778241 10.581029 9.434399 30 C 10.386915 11.498031 11.517633 10.414940 9.179885 31 C 9.029327 10.163211 10.242915 9.191861 7.925916 32 H 8.044384 8.501767 8.226139 7.444661 6.926594 33 H 9.171549 10.142426 10.207437 9.301061 8.237801 34 H 5.156021 6.048685 5.889378 4.761525 3.569455 35 H 6.827992 8.099903 8.429692 7.566380 6.188235 36 H 2.935342 4.260009 5.289003 5.300783 4.301856 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322542 9.119251 8.741630 7.459337 6.471906 42 H 11.986282 12.987479 12.816041 11.598438 10.473254 43 H 11.113293 12.276667 12.379611 11.322997 10.055220 44 H 7.136111 8.296091 8.605130 7.817179 6.576781 45 H 5.475704 6.574945 6.865552 6.132278 4.939222 46 H 6.475649 7.465756 7.348882 6.189780 4.957773 47 H 6.793452 7.952833 8.114310 7.149315 5.835358 48 H 7.861137 8.967513 8.972695 7.858042 6.572949 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394480 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660095 5.658328 6.479963 7.237075 7.239350 33 H 3.229459 3.776294 4.193460 4.175935 3.676916 34 H 3.210887 3.627952 5.015647 5.902031 5.658127 35 H 2.778787 4.058493 5.016805 5.076681 4.122353 36 H 7.340254 8.358111 9.645218 10.074174 9.254962 37 H 8.397426 9.209592 10.580890 11.229434 10.583127 38 H 10.114379 10.699518 12.087873 12.919695 12.450243 39 H 8.187040 8.230278 9.519059 10.653911 10.629282 40 H 5.932211 6.168507 7.511481 8.522095 8.359751 41 H 2.152076 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014588 4.956434 5.015585 4.076528 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342739 3.675035 4.753574 5.458632 5.240268 47 H 4.027752 4.748736 5.659800 5.981435 5.425776 48 H 2.688132 3.215960 3.950523 4.257810 3.867101 31 32 33 34 35 31 C 0.000000 32 H 6.498887 0.000000 33 H 3.163589 4.168756 0.000000 34 H 4.453512 5.059550 5.025346 0.000000 35 H 2.850638 7.157394 4.812724 3.496328 0.000000 36 H 7.894545 8.824490 8.582956 5.266668 5.222692 37 H 9.203228 8.505273 9.345927 5.688777 6.844146 38 H 11.099581 9.264268 10.982299 7.073683 8.968811 39 H 9.482291 7.487141 9.576196 5.039421 8.101454 40 H 7.164305 6.544637 7.650309 2.775541 5.646181 41 H 3.373454 5.329213 4.336195 3.191405 4.540328 42 H 3.394393 8.017653 4.940623 6.955407 6.083196 43 H 2.138519 8.022185 4.160932 6.578087 4.592632 44 H 2.827290 5.171602 2.681566 3.654263 2.569331 45 H 4.122823 4.618257 3.791357 2.566087 3.037010 46 H 4.264661 7.483679 6.335304 2.682053 3.066776 47 H 4.447869 8.650114 6.896282 3.908429 2.516517 48 H 3.083907 7.940406 5.817873 3.772998 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311051 0.000000 38 H 4.717472 2.457606 0.000000 39 H 6.315036 4.963269 4.309954 0.000000 40 H 4.775844 4.305087 4.962598 2.472445 0.000000 41 H 8.262929 8.879425 10.166686 7.390370 5.486552 42 H 11.135699 12.311831 13.991263 11.630506 9.540981 43 H 9.762365 11.226457 13.197566 11.589930 9.277265 44 H 6.055165 7.154872 9.107175 8.325651 6.127648 45 H 4.870401 5.587648 7.397845 6.693697 4.615805 46 H 5.836237 6.909137 8.489004 6.415760 4.083475 47 H 5.385154 6.976344 8.878912 7.569366 5.185184 48 H 6.721873 8.138894 9.954754 8.123804 5.739807 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016091 4.552076 0.000000 45 H 4.589037 7.221058 6.102810 1.771127 0.000000 46 H 3.520783 6.411484 6.072203 4.786533 4.434698 47 H 4.920851 6.893773 6.002640 4.923269 4.845970 48 H 3.580979 5.152657 4.559982 4.434717 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770304 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): 0.2270611 0.0712604 0.0647991 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 3103.1645570580 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000007 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3155 1662. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3685 3684. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 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 0.000000025 0.000001540 0.000000840 2 9 0.000000510 0.000001613 0.000000989 3 9 -0.000001117 -0.000000238 -0.000000500 4 8 -0.000000270 -0.000000187 -0.000000336 5 7 0.000001139 -0.000000157 0.000000041 6 7 0.000001667 -0.000001132 0.000000111 7 7 0.000001657 -0.000001221 0.000000019 8 7 -0.000000552 0.000000346 -0.000000051 9 7 -0.000000372 -0.000002790 -0.000001656 10 6 0.000001780 -0.000001346 -0.000000407 11 6 0.000001933 -0.000000280 0.000000161 12 6 0.000000752 0.000000066 0.000000396 13 6 -0.000000145 0.000000488 0.000000165 14 6 -0.000000431 0.000001046 0.000000551 15 6 -0.000001334 0.000001290 0.000000304 16 6 0.000000071 0.000000764 0.000000563 17 6 0.000000010 0.000000892 0.000000643 18 6 0.000000034 0.000000387 -0.000000163 19 6 -0.000000561 -0.000002134 -0.000001553 20 6 -0.000000149 -0.000000403 -0.000000216 21 6 0.000000225 -0.000000500 -0.000000125 22 6 0.000000323 -0.000001153 -0.000000658 23 6 -0.000000232 -0.000001655 -0.000000933 24 6 -0.000000700 -0.000001540 -0.000000874 25 6 -0.000000466 -0.000000993 -0.000000684 26 6 -0.000000260 0.000000599 0.000000343 27 6 -0.000000544 0.000000048 -0.000000149 28 6 -0.000000841 0.000000256 -0.000000082 29 6 -0.000000566 0.000000894 0.000000275 30 6 -0.000000111 0.000001273 0.000000713 31 6 -0.000000075 0.000001177 0.000000618 32 1 0.000001928 -0.000002008 -0.000000534 33 1 0.000001646 0.000000018 0.000000542 34 1 -0.000000316 -0.000000421 -0.000000086 35 1 -0.000000140 0.000001503 0.000000810 36 1 0.000000219 0.000001046 0.000000712 37 1 0.000000507 -0.000000049 0.000000141 38 1 0.000000395 -0.000001132 -0.000000527 39 1 -0.000000960 -0.000001974 -0.000001386 40 1 -0.000000847 -0.000000875 -0.000000729 41 1 -0.000000785 -0.000000384 -0.000000435 42 1 -0.000000688 0.000000933 0.000000334 43 1 0.000000064 0.000001770 0.000001013 44 1 0.000001148 0.000000772 0.000000738 45 1 0.000001044 0.000000203 0.000000407 46 1 -0.000001591 0.000000698 -0.000000068 47 1 -0.000001564 0.000001611 0.000000427 48 1 -0.000001459 0.000001341 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002790 RMS 0.000000918 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 0.000000335 RMS 0.000000057 Search for a local minimum. Step number 36 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 27 26 28 29 30 31 32 33 34 36 DE= 8.28D-11 DEPred=-1.49D-12 R=-5.57D+01 Trust test=-5.57D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00057 0.00217 0.00245 0.00364 0.00491 Eigenvalues --- 0.00637 0.00878 0.00960 0.01133 0.01529 Eigenvalues --- 0.01720 0.01755 0.01946 0.02001 0.02026 Eigenvalues --- 0.02040 0.02083 0.02090 0.02118 0.02134 Eigenvalues --- 0.02142 0.02157 0.02163 0.02169 0.02185 Eigenvalues --- 0.02191 0.02211 0.02220 0.02263 0.02348 Eigenvalues --- 0.02432 0.02561 0.03142 0.04026 0.04551 Eigenvalues --- 0.04672 0.05102 0.05109 0.05380 0.05525 Eigenvalues --- 0.05696 0.05871 0.06554 0.06730 0.06874 Eigenvalues --- 0.07381 0.08243 0.08333 0.09574 0.11996 Eigenvalues --- 0.13335 0.14437 0.15009 0.15497 0.15747 Eigenvalues --- 0.15918 0.15966 0.15995 0.16004 0.16011 Eigenvalues --- 0.16018 0.16050 0.16106 0.16590 0.17976 Eigenvalues --- 0.18577 0.19092 0.20633 0.20866 0.21701 Eigenvalues --- 0.21989 0.22347 0.22595 0.23058 0.23650 Eigenvalues --- 0.23960 0.24134 0.24422 0.24521 0.24820 Eigenvalues --- 0.24974 0.25014 0.25495 0.25778 0.26274 Eigenvalues --- 0.26832 0.27794 0.28300 0.29475 0.29560 Eigenvalues --- 0.31341 0.33178 0.33668 0.34073 0.34296 Eigenvalues --- 0.34548 0.34675 0.34885 0.34935 0.35301 Eigenvalues --- 0.35364 0.35392 0.35448 0.35476 0.35486 Eigenvalues --- 0.35648 0.35844 0.36011 0.36131 0.36424 Eigenvalues --- 0.36833 0.38198 0.40386 0.41477 0.42022 Eigenvalues --- 0.42733 0.43091 0.43939 0.44472 0.44814 Eigenvalues --- 0.46101 0.46345 0.46362 0.46716 0.47090 Eigenvalues --- 0.47410 0.48274 0.48627 0.49929 0.51187 Eigenvalues --- 0.52178 0.52532 0.53434 0.57236 0.59767 Eigenvalues --- 0.67347 0.75279 1.26119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.32414113D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21787 0.33220 0.00246 0.36162 0.08585 Iteration 1 RMS(Cart)= 0.00000195 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.268844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976404 6.704887 2 9 0 -1.998123 10.821441 2.785466 3 9 0 2.381735 9.348635 -0.089180 4 8 0 1.104265 8.428610 4.462837 5 7 0 1.121937 11.240801 5.080626 6 7 0 2.155394 10.965572 5.923612 7 7 0 2.676549 12.712259 4.569643 8 7 0 -0.489608 7.369604 6.503790 9 7 0 3.757923 4.170108 12.011511 10 6 0 3.055923 11.872884 5.575223 11 6 0 1.455813 12.281269 4.285904 12 6 0 -0.097133 10.448866 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336974 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190707 7.267739 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654559 11.298446 20 6 0 0.119047 6.417406 8.703083 21 6 0 -0.124831 6.330150 10.085738 22 6 0 0.804520 5.751599 10.938698 23 6 0 2.012197 5.249859 10.421810 24 6 0 2.271004 5.338293 9.043602 25 6 0 1.332043 5.916233 8.198855 26 6 0 0.076116 9.648585 2.709578 27 6 0 1.189975 9.288131 1.942723 28 6 0 1.292510 9.713875 0.624385 29 6 0 0.322123 10.497451 0.013480 30 6 0 -0.793647 10.864815 0.764929 31 6 0 -0.893425 10.438828 2.082191 32 1 0 4.016592 11.935436 6.068097 33 1 0 0.789575 12.687255 3.538343 34 1 0 0.936869 7.991210 5.321475 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741372 7.061546 8.974426 37 1 0 -1.041055 6.731776 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201749 4.952284 8.642771 40 1 0 1.530551 5.976206 7.135568 41 1 0 1.968655 8.678256 2.380651 42 1 0 0.438488 10.809247 -1.017923 43 1 0 -1.584656 11.474668 0.343658 44 1 0 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6.370198 9.580703 5.020695 5.973941 18 C 2.557611 6.386380 8.836416 4.117733 5.398411 19 C 8.220743 11.629217 12.331463 8.029366 9.245310 20 C 4.001896 7.674382 9.540218 4.795340 6.114992 21 C 4.720283 8.773534 10.905186 6.126274 7.121803 22 C 6.097756 10.001665 11.706424 7.013773 8.034246 23 C 6.793524 10.268347 11.287933 6.814555 8.075407 24 C 6.323102 9.351718 9.975109 5.647543 7.201745 25 C 5.005298 8.028440 9.031874 4.507965 6.174019 26 C 5.299672 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183458 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364313 4.077995 3.701245 3.700737 32 H 8.062520 6.942150 6.875780 4.832839 3.136343 33 H 6.812782 3.437928 5.180760 4.369184 2.140404 34 H 4.152170 4.801638 5.762416 0.978060 3.263756 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279592 10.659548 6.083767 6.895869 37 H 4.442755 8.787770 11.436328 6.631998 7.377554 38 H 6.792282 10.865239 12.757025 8.036742 8.886448 39 H 7.147756 9.787426 9.810571 5.827189 7.520635 40 H 4.951122 7.406161 8.018402 3.652327 5.666190 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907268 4.516967 2.602337 6.012439 6.151881 43 H 7.392198 2.561267 4.521021 5.785879 5.460696 44 H 4.170154 2.323109 6.185301 3.374117 2.076122 45 H 3.532631 3.854333 6.798844 2.733255 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475039 4.409162 6.600370 3.964404 5.997355 48 H 4.625616 3.487860 4.910294 3.385386 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501515 6.504570 0.000000 9 N 9.263312 11.380646 7.655932 0.000000 10 C 1.324968 1.363696 5.806252 10.062374 0.000000 11 C 2.214172 1.325314 5.729584 11.435718 2.095108 12 C 2.451002 3.620112 3.403878 10.097223 3.491224 13 C 3.321152 4.460531 2.999589 10.062006 4.327562 14 C 4.643613 5.946795 2.488304 10.084514 5.772190 15 C 5.783759 7.005030 3.189374 10.402005 6.843825 16 C 4.757139 6.482426 1.305857 8.919490 6.035318 17 C 6.096259 8.097964 2.313730 7.779881 7.412987 18 C 5.312415 7.441520 1.386330 6.880869 6.624985 19 C 8.330089 10.502034 6.509034 1.164156 9.212272 20 C 5.705961 7.953070 2.472657 5.407167 6.940533 21 C 6.633994 8.888552 3.747516 4.842537 7.822011 22 C 7.359448 9.618739 4.895009 3.517759 8.444277 23 C 7.274866 9.506663 5.109132 2.596261 8.273043 24 C 6.435369 8.634590 4.265894 3.519101 7.439531 25 C 5.599148 7.820795 2.881657 4.844605 6.733268 26 C 4.048193 4.428114 4.462045 11.405936 4.694537 27 C 4.426434 4.564566 5.225426 11.583134 4.832987 28 C 5.512995 5.144990 6.575633 12.902645 5.681702 29 C 6.205616 5.586350 7.250273 13.992596 6.348107 30 C 5.942979 5.470937 6.726327 13.857182 6.242942 31 C 4.932471 4.909238 5.397568 12.630253 5.463986 32 H 2.103703 2.155118 6.429812 9.782198 1.081537 33 H 3.243325 2.150552 6.221543 12.375276 3.154110 34 H 3.270200 5.087243 1.954252 8.204617 4.429692 35 H 5.116712 6.167061 3.328900 10.978387 6.178417 36 H 6.966147 8.982568 3.356990 7.734671 8.265118 37 H 7.009059 9.209198 4.088598 5.644768 8.216693 38 H 8.195351 10.431556 5.852867 3.500014 9.247358 39 H 6.681940 8.779716 4.903550 3.502790 7.571382 40 H 5.172334 7.298745 2.534116 5.656678 6.287468 41 H 4.221286 4.643919 4.975531 10.783244 4.646837 42 H 7.152420 6.312786 8.322781 14.995431 7.172996 43 H 6.736693 6.127679 7.483175 14.766128 7.004486 44 H 3.278736 3.966131 4.104396 11.020948 4.132823 45 H 2.539648 4.197039 2.790995 9.265637 3.765657 46 H 5.690362 7.051179 3.015140 9.682788 6.739988 47 H 6.681297 7.987599 3.477834 10.572526 7.801079 48 H 6.127740 7.019337 4.198509 11.369312 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839250 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262426 4.824284 4.852709 3.934818 4.694613 18 C 6.737427 4.423526 4.307112 3.689463 4.369553 19 C 10.471488 9.019260 8.977434 8.952157 9.299531 20 C 7.462125 5.406465 5.321781 4.954216 5.503241 21 C 8.458861 6.461466 6.575983 6.172945 6.796044 22 C 9.344541 7.542134 7.644019 7.373054 7.914621 23 C 9.348777 7.728140 7.675826 7.572715 7.967664 24 C 8.456071 6.871781 6.635035 6.622062 6.903740 25 C 7.472629 5.669718 5.376681 5.257186 5.591324 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810517 3.608018 2.546940 3.642175 3.686192 28 C 4.474918 4.750457 3.823087 4.790052 4.677083 29 C 4.766640 5.111165 4.369163 5.147340 5.116645 30 C 4.411765 4.417394 3.863461 4.443554 4.656164 31 C 3.710776 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676034 7.694241 33 H 1.080530 2.873659 3.640805 4.918472 5.986397 34 H 4.443683 2.674911 1.936043 2.494859 3.099633 35 H 4.939587 2.751014 2.175058 1.092553 2.158180 36 H 8.175824 5.781130 5.910942 4.970479 5.692941 37 H 8.700702 6.621085 6.871630 6.341282 7.072392 38 H 10.182690 8.406584 8.607449 8.304113 8.891476 39 H 8.703138 7.320887 6.970026 7.094769 7.245151 40 H 6.919537 5.173815 4.654628 4.632269 4.823543 41 H 4.107883 3.851824 2.742156 3.884974 3.841846 42 H 5.597533 6.159039 5.452647 6.197343 6.078821 43 H 5.043447 5.094725 4.710407 5.115916 5.365950 44 H 2.724767 1.090506 2.194136 2.822684 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943242 4.266423 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775700 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809146 27 C 4.901969 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981931 9.601938 30 C 5.900812 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654451 11.548424 7.812372 32 H 6.823034 8.020021 7.143336 9.025047 7.251391 33 H 5.772633 7.666695 7.278349 11.380768 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849329 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686371 9.917586 44 H 3.393921 5.164935 5.034883 9.926250 6.159571 45 H 2.577628 3.965350 3.575769 8.174438 4.520938 46 H 2.783328 4.825950 4.219037 8.617609 5.117539 47 H 2.696794 4.495066 4.407390 9.461120 5.596139 48 H 3.447936 5.727173 5.426949 10.282573 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090744 9.134303 9.087119 7.969693 6.755735 27 C 8.762823 9.673840 9.427545 8.197092 7.108379 28 C 10.147692 11.059964 10.790501 9.538678 8.473266 29 C 10.909471 11.921250 11.778239 10.581028 9.434397 30 C 10.386914 11.498030 11.517632 10.414939 9.179884 31 C 9.029327 10.163211 10.242914 9.191861 7.925916 32 H 8.044381 8.501764 8.226139 7.444662 6.926596 33 H 9.171549 10.142426 10.207438 9.301061 8.237801 34 H 5.156019 6.048682 5.889376 4.761524 3.569454 35 H 6.827992 8.099902 8.429692 7.566380 6.188234 36 H 2.935343 4.260009 5.289002 5.300783 4.301855 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987477 12.816039 11.598437 10.473252 43 H 11.113293 12.276667 12.379610 11.322996 10.055220 44 H 7.136112 8.296092 8.605132 7.817182 6.576783 45 H 5.475705 6.574946 6.865554 6.132281 4.939225 46 H 6.475648 7.465755 7.348880 6.189778 4.957771 47 H 6.793452 7.952832 8.114308 7.149313 5.835356 48 H 7.861137 8.967512 8.972694 7.858040 6.572948 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660096 5.658330 6.479965 7.237077 7.239352 33 H 3.229457 3.776290 4.193456 4.175932 3.676915 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016805 5.076682 4.122354 36 H 7.340255 8.358111 9.645218 10.074175 9.254963 37 H 8.397424 9.209590 10.580888 11.229433 10.583126 38 H 10.114378 10.699516 12.087870 12.919693 12.450242 39 H 8.187039 8.230276 9.519058 10.653910 10.629281 40 H 5.932211 6.168506 7.511480 8.522094 8.359751 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014588 4.956434 5.015585 4.076527 45 H 3.476254 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753572 5.458631 5.240266 47 H 4.027752 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215959 3.950522 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498888 0.000000 33 H 3.163588 4.168756 0.000000 34 H 4.453513 5.059551 5.025345 0.000000 35 H 2.850639 7.157395 4.812724 3.496328 0.000000 36 H 7.894546 8.824490 8.582959 5.266667 5.222692 37 H 9.203228 8.505268 9.345927 5.688774 6.844145 38 H 11.099580 9.264264 10.982298 7.073681 8.968811 39 H 9.482290 7.487145 9.576197 5.039421 8.101454 40 H 7.164305 6.544640 7.650310 2.775541 5.646181 41 H 3.373454 5.329215 4.336191 3.191405 4.540329 42 H 3.394393 8.017656 4.940621 6.955407 6.083197 43 H 2.138519 8.022187 4.160931 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654264 2.569331 45 H 4.122823 4.618257 3.791358 2.566089 3.037010 46 H 4.264660 7.483679 6.335301 2.682052 3.066776 47 H 4.447869 8.650114 6.896281 3.908428 2.516517 48 H 3.083906 7.940406 5.817871 3.772998 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311053 0.000000 38 H 4.717472 2.457606 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775844 4.305088 4.962599 2.472445 0.000000 41 H 8.262928 8.879422 10.166683 7.390368 5.486551 42 H 11.135700 12.311830 13.991261 11.630505 9.540980 43 H 9.762366 11.226457 13.197565 11.589929 9.277264 44 H 6.055168 7.154873 9.107176 8.325654 6.127651 45 H 4.870403 5.587647 7.397846 6.693702 4.615809 46 H 5.836236 6.909136 8.489002 6.415757 4.083473 47 H 5.385154 6.976345 8.878912 7.569364 5.185181 48 H 6.721873 8.138894 9.954753 8.123802 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016091 4.552075 0.000000 45 H 4.589038 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411482 6.072201 4.786533 4.434698 47 H 4.920851 6.893772 6.002638 4.923269 4.845970 48 H 3.580978 5.152656 4.559981 4.434717 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774294 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1645786953 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000000 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3075 2973. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2855 1747. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 3 cycles NFock= 3 Conv=0.41D-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 0.000000028 0.000001536 0.000000908 2 9 0.000000431 0.000001616 0.000001025 3 9 -0.000001170 -0.000000218 -0.000000460 4 8 -0.000000320 -0.000000255 -0.000000268 5 7 0.000001214 -0.000000286 0.000000071 6 7 0.000001518 -0.000001076 -0.000000002 7 7 0.000001790 -0.000001177 -0.000000025 8 7 -0.000000310 0.000000257 0.000000107 9 7 -0.000000407 -0.000002766 -0.000001679 10 6 0.000001779 -0.000001369 -0.000000343 11 6 0.000001773 -0.000000286 0.000000232 12 6 0.000000845 0.000000180 0.000000409 13 6 -0.000000064 0.000000425 0.000000209 14 6 -0.000000394 0.000001049 0.000000427 15 6 -0.000001304 0.000001205 0.000000288 16 6 -0.000000142 0.000000845 0.000000456 17 6 0.000000109 0.000000913 0.000000550 18 6 -0.000000126 0.000000302 0.000000011 19 6 -0.000000261 -0.000002308 -0.000001296 20 6 -0.000000152 -0.000000397 -0.000000226 21 6 0.000000191 -0.000000462 -0.000000235 22 6 0.000000120 -0.000001070 -0.000000561 23 6 -0.000000282 -0.000001629 -0.000000972 24 6 -0.000000623 -0.000001558 -0.000001072 25 6 -0.000000605 -0.000000918 -0.000000692 26 6 -0.000000261 0.000000555 0.000000288 27 6 -0.000000579 0.000000081 -0.000000155 28 6 -0.000000787 0.000000267 -0.000000138 29 6 -0.000000567 0.000000836 0.000000336 30 6 -0.000000103 0.000001287 0.000000681 31 6 0.000000002 0.000001191 0.000000618 32 1 0.000001944 -0.000002022 -0.000000532 33 1 0.000001611 0.000000031 0.000000527 34 1 -0.000000338 -0.000000306 -0.000000219 35 1 -0.000000151 0.000001547 0.000000795 36 1 0.000000260 0.000001075 0.000000642 37 1 0.000000533 -0.000000054 0.000000122 38 1 0.000000423 -0.000001142 -0.000000501 39 1 -0.000000929 -0.000001991 -0.000001372 40 1 -0.000000847 -0.000000884 -0.000000733 41 1 -0.000000793 -0.000000393 -0.000000439 42 1 -0.000000678 0.000000934 0.000000327 43 1 0.000000066 0.000001777 0.000001011 44 1 0.000001166 0.000000774 0.000000749 45 1 0.000001033 0.000000188 0.000000444 46 1 -0.000001590 0.000000701 -0.000000076 47 1 -0.000001589 0.000001625 0.000000446 48 1 -0.000001464 0.000001368 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002766 RMS 0.000000915 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 0.000000150 RMS 0.000000021 Search for a local minimum. Step number 37 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 27 29 30 31 32 33 34 37 DE= 2.73D-11 DEPred=-1.27D-12 R=-2.15D+01 Trust test=-2.15D+01 RLast= 8.59D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00097 0.00224 0.00291 0.00392 0.00496 Eigenvalues --- 0.00641 0.00883 0.00972 0.01240 0.01555 Eigenvalues --- 0.01734 0.01747 0.01878 0.01967 0.02021 Eigenvalues --- 0.02054 0.02084 0.02094 0.02120 0.02137 Eigenvalues --- 0.02145 0.02162 0.02163 0.02168 0.02188 Eigenvalues --- 0.02196 0.02213 0.02220 0.02264 0.02340 Eigenvalues --- 0.02396 0.02434 0.03134 0.04137 0.04500 Eigenvalues --- 0.04760 0.05075 0.05170 0.05440 0.05523 Eigenvalues --- 0.05620 0.05894 0.06545 0.06727 0.07007 Eigenvalues --- 0.07415 0.08200 0.08421 0.09621 0.11905 Eigenvalues --- 0.14178 0.14456 0.15090 0.15494 0.15785 Eigenvalues --- 0.15918 0.15963 0.15994 0.15999 0.16013 Eigenvalues --- 0.16017 0.16058 0.16127 0.16714 0.17897 Eigenvalues --- 0.18867 0.19090 0.20581 0.20759 0.21682 Eigenvalues --- 0.22032 0.22397 0.22602 0.22971 0.23619 Eigenvalues --- 0.23891 0.24133 0.24393 0.24522 0.24883 Eigenvalues --- 0.24979 0.25026 0.25502 0.25834 0.26231 Eigenvalues --- 0.27141 0.27848 0.28300 0.29429 0.29903 Eigenvalues --- 0.31385 0.32856 0.33781 0.34169 0.34364 Eigenvalues --- 0.34551 0.34666 0.34914 0.34994 0.35314 Eigenvalues --- 0.35347 0.35395 0.35470 0.35488 0.35510 Eigenvalues --- 0.35715 0.35858 0.36071 0.36136 0.36506 Eigenvalues --- 0.36753 0.38144 0.40711 0.41739 0.42591 Eigenvalues --- 0.43092 0.43147 0.44207 0.44716 0.44849 Eigenvalues --- 0.46115 0.46334 0.46357 0.46873 0.47253 Eigenvalues --- 0.47464 0.48181 0.48806 0.49931 0.51094 Eigenvalues --- 0.51518 0.52560 0.53054 0.56734 0.60366 Eigenvalues --- 0.64811 0.73399 1.26559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.85336935D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.56812 0.10347 0.04033 -0.00089 0.28896 Iteration 1 RMS(Cart)= 0.00000147 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89499 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.253710D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976405 6.704888 2 9 0 -1.998124 10.821440 2.785465 3 9 0 2.381736 9.348635 -0.089179 4 8 0 1.104265 8.428611 4.462837 5 7 0 1.121936 11.240802 5.080625 6 7 0 2.155394 10.965574 5.923612 7 7 0 2.676547 12.712260 4.569642 8 7 0 -0.489608 7.369604 6.503790 9 7 0 3.757923 4.170106 12.011511 10 6 0 3.055922 11.872886 5.575223 11 6 0 1.455811 12.281270 4.285903 12 6 0 -0.097133 10.448866 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336973 4.377356 15 6 0 -1.368981 7.104272 3.449547 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190706 7.267740 8.068793 18 6 0 -0.869725 7.017353 7.789613 19 6 0 2.975551 4.654557 11.298445 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124830 6.330151 10.085738 22 6 0 0.804521 5.751600 10.938698 23 6 0 2.012197 5.249857 10.421810 24 6 0 2.271003 5.338290 9.043602 25 6 0 1.332042 5.916231 8.198855 26 6 0 0.076117 9.648584 2.709578 27 6 0 1.189976 9.288131 1.942724 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497451 0.013480 30 6 0 -0.793646 10.864814 0.764928 31 6 0 -0.893424 10.438827 2.082190 32 1 0 4.016590 11.935439 6.068097 33 1 0 0.789574 12.687255 3.538342 34 1 0 0.936869 7.991210 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741371 7.061548 8.974427 37 1 0 -1.041053 6.731780 10.504505 38 1 0 0.606413 5.692607 12.003106 39 1 0 3.201747 4.952279 8.642771 40 1 0 1.530549 5.976202 7.135567 41 1 0 1.968656 8.678256 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584656 11.474667 0.343658 44 1 0 -0.933950 11.091982 4.832702 45 1 0 -0.231248 10.124614 6.139340 46 1 0 -0.487764 6.482625 3.622067 47 1 0 -2.262394 6.503897 3.639683 48 1 0 -1.380279 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941287 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261927 4.816558 0.000000 5 N 5.486735 3.895946 5.647501 2.879304 0.000000 6 N 5.991460 5.207729 6.230520 3.110452 1.361768 7 N 7.678664 5.348929 5.753738 4.564332 2.200707 8 N 2.569223 5.293083 7.458447 2.797752 4.428165 9 N 9.381965 12.747244 13.233962 9.064173 10.245991 10 C 7.270992 5.867850 6.237934 4.112104 2.093910 11 C 6.636439 4.038822 5.347806 3.872708 1.351159 12 C 4.118895 3.023735 5.861531 2.437207 1.453959 13 C 4.066648 2.892562 4.902910 1.413318 2.520810 14 C 2.865236 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623845 2.982881 5.096662 16 C 1.753220 4.249767 7.199071 2.957715 4.301297 17 C 1.726942 6.370198 9.580703 5.020695 5.973940 18 C 2.557611 6.386380 8.836416 4.117733 5.398411 19 C 8.220743 11.629218 12.331463 8.029367 9.245312 20 C 4.001896 7.674382 9.540218 4.795340 6.114993 21 C 4.720283 8.773533 10.905186 6.126273 7.121803 22 C 6.097756 10.001665 11.706423 7.013772 8.034246 23 C 6.793524 10.268347 11.287933 6.814555 8.075409 24 C 6.323102 9.351719 9.975110 5.647544 7.201748 25 C 5.005298 8.028441 9.031875 4.507966 6.174022 26 C 5.299672 2.384077 3.638529 2.370516 3.041506 27 C 6.463060 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364313 4.077995 3.701245 3.700737 32 H 8.062519 6.942150 6.875780 4.832840 3.136343 33 H 6.812781 3.437927 5.180760 4.369184 2.140404 34 H 4.152169 4.801638 5.762416 0.978060 3.263756 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083767 6.895868 37 H 4.442756 8.787769 11.436327 6.631997 7.377552 38 H 6.792282 10.865239 12.757024 8.036742 8.886448 39 H 7.147756 9.787427 9.810572 5.827191 7.520639 40 H 4.951122 7.406163 8.018403 3.652329 5.666194 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907268 4.516967 2.602337 6.012439 6.151880 43 H 7.392198 2.561267 4.521021 5.785879 5.460696 44 H 4.170153 2.323109 6.185301 3.374117 2.076122 45 H 3.532630 3.854333 6.798844 2.733255 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475040 4.409161 6.600371 3.964404 5.997355 48 H 4.625617 3.487860 4.910294 3.385386 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501516 6.504571 0.000000 9 N 9.263315 11.380649 7.655932 0.000000 10 C 1.324968 1.363696 5.806253 10.062377 0.000000 11 C 2.214172 1.325314 5.729585 11.435721 2.095108 12 C 2.451002 3.620112 3.403878 10.097225 3.491224 13 C 3.321152 4.460531 2.999589 10.062007 4.327562 14 C 4.643613 5.946795 2.488304 10.084514 5.772190 15 C 5.783759 7.005030 3.189373 10.402004 6.843825 16 C 4.757139 6.482426 1.305857 8.919490 6.035318 17 C 6.096258 8.097963 2.313730 7.779881 7.412986 18 C 5.312415 7.441520 1.386330 6.880869 6.624985 19 C 8.330092 10.502037 6.509034 1.164156 9.212275 20 C 5.705963 7.953071 2.472657 5.407168 6.940534 21 C 6.633993 8.888552 3.747516 4.842537 7.822010 22 C 7.359448 9.618739 4.895009 3.517759 8.444277 23 C 7.274868 9.506665 5.109132 2.596261 8.273045 24 C 6.435373 8.634594 4.265894 3.519101 7.439536 25 C 5.599152 7.820798 2.881657 4.844605 6.733272 26 C 4.048193 4.428114 4.462045 11.405936 4.694537 27 C 4.426434 4.564565 5.225426 11.583135 4.832987 28 C 5.512995 5.144990 6.575633 12.902645 5.681702 29 C 6.205616 5.586350 7.250273 13.992596 6.348107 30 C 5.942979 5.470937 6.726327 13.857183 6.242941 31 C 4.932471 4.909238 5.397569 12.630254 5.463985 32 H 2.103703 2.155118 6.429814 9.782202 1.081537 33 H 3.243325 2.150552 6.221544 12.375278 3.154110 34 H 3.270200 5.087244 1.954252 8.204618 4.429693 35 H 5.116712 6.167060 3.328900 10.978388 6.178417 36 H 6.966146 8.982567 3.356990 7.734671 8.265117 37 H 7.009057 9.209197 4.088598 5.644768 8.216691 38 H 8.195350 10.431556 5.852867 3.500014 9.247357 39 H 6.681946 8.779722 4.903550 3.502790 7.571388 40 H 5.172340 7.298750 2.534116 5.656678 6.287473 41 H 4.221287 4.643919 4.975531 10.783244 4.646837 42 H 7.152419 6.312785 8.322781 14.995432 7.172995 43 H 6.736693 6.127678 7.483175 14.766129 7.004485 44 H 3.278736 3.966131 4.104397 11.020950 4.132823 45 H 2.539648 4.197039 2.790996 9.265638 3.765657 46 H 5.690363 7.051179 3.015140 9.682787 6.739989 47 H 6.681298 7.987599 3.477834 10.572525 7.801079 48 H 6.127740 7.019337 4.198509 11.369312 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262425 4.824283 4.852709 3.934818 4.694614 18 C 6.737427 4.423526 4.307112 3.689463 4.369553 19 C 10.471490 9.019261 8.977434 8.952157 9.299531 20 C 7.462126 5.406465 5.321781 4.954216 5.503241 21 C 8.458861 6.461465 6.575982 6.172945 6.796044 22 C 9.344541 7.542134 7.644018 7.373053 7.914621 23 C 9.348779 7.728141 7.675826 7.572715 7.967664 24 C 8.456074 6.871783 6.635036 6.622062 6.903740 25 C 7.472632 5.669720 5.376682 5.257186 5.591323 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810517 3.608018 2.546940 3.642175 3.686193 28 C 4.474918 4.750457 3.823087 4.790052 4.677083 29 C 4.766640 5.111165 4.369163 5.147340 5.116645 30 C 4.411765 4.417394 3.863461 4.443554 4.656164 31 C 3.710775 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676035 7.694242 33 H 1.080530 2.873659 3.640805 4.918471 5.986397 34 H 4.443683 2.674912 1.936043 2.494859 3.099632 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175823 5.781129 5.910941 4.970479 5.692942 37 H 8.700700 6.621083 6.871629 6.341282 7.072392 38 H 10.182689 8.406583 8.607449 8.304113 8.891476 39 H 8.703143 7.320889 6.970027 7.094769 7.245150 40 H 6.919541 5.173818 4.654630 4.632270 4.823542 41 H 4.107883 3.851824 2.742156 3.884975 3.841846 42 H 5.597532 6.159039 5.452647 6.197343 6.078821 43 H 5.043446 5.094725 4.710407 5.115916 5.365950 44 H 2.724767 1.090506 2.194136 2.822683 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943242 4.266423 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775701 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349671 6.809146 27 C 4.901969 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035121 8.602316 12.981931 9.601938 30 C 5.900812 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654451 11.548425 7.812372 32 H 6.823034 8.020020 7.143337 9.025051 7.251392 33 H 5.772632 7.666694 7.278349 11.380770 8.150777 34 H 2.459328 4.225268 3.209966 7.142384 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849329 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896555 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000351 10.671845 43 H 6.542924 8.817214 8.707527 13.686372 9.917586 44 H 3.393921 5.164934 5.034883 9.926252 6.159571 45 H 2.577628 3.965349 3.575769 8.174439 4.520939 46 H 2.783328 4.825950 4.219037 8.617609 5.117539 47 H 2.696794 4.495066 4.407390 9.461119 5.596139 48 H 3.447936 5.727173 5.426949 10.282573 6.553593 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090743 9.134303 9.087119 7.969694 6.755736 27 C 8.762822 9.673840 9.427545 8.197093 7.108380 28 C 10.147691 11.059964 10.790502 9.538679 8.473266 29 C 10.909470 11.921250 11.778239 10.581029 9.434398 30 C 10.386914 11.498030 11.517633 10.414940 9.179885 31 C 9.029327 10.163211 10.242915 9.191862 7.925917 32 H 8.044380 8.501765 8.226142 7.444667 6.926600 33 H 9.171549 10.142426 10.207439 9.301064 8.237804 34 H 5.156018 6.048682 5.889376 4.761525 3.569455 35 H 6.827992 8.099902 8.429692 7.566380 6.188235 36 H 2.935343 4.260009 5.289002 5.300782 4.301855 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322538 9.119248 8.741627 7.459336 6.471904 42 H 11.986280 12.987477 12.816039 11.598437 10.473253 43 H 11.113293 12.276667 12.379611 11.322997 10.055221 44 H 7.136112 8.296092 8.605133 7.817184 6.576785 45 H 5.475704 6.574946 6.865555 6.132283 4.939227 46 H 6.475648 7.465755 7.348879 6.189777 4.957770 47 H 6.793453 7.952832 8.114308 7.149312 5.835355 48 H 7.861137 8.967512 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399526 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660096 5.658330 6.479965 7.237077 7.239352 33 H 3.229456 3.776289 4.193456 4.175931 3.676914 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076682 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397423 9.209589 10.580887 11.229432 10.583126 38 H 10.114377 10.699515 12.087870 12.919693 12.450242 39 H 8.187041 8.230278 9.519059 10.653911 10.629282 40 H 5.932213 6.168508 7.511481 8.522095 8.359752 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014588 4.956434 5.015585 4.076527 45 H 3.476254 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458631 5.240266 47 H 4.027752 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215959 3.950523 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498888 0.000000 33 H 3.163588 4.168756 0.000000 34 H 4.453513 5.059552 5.025346 0.000000 35 H 2.850639 7.157395 4.812724 3.496328 0.000000 36 H 7.894546 8.824489 8.582958 5.266666 5.222692 37 H 9.203227 8.505266 9.345925 5.688773 6.844145 38 H 11.099580 9.264264 10.982298 7.073680 8.968811 39 H 9.482292 7.487152 9.576201 5.039422 8.101455 40 H 7.164307 6.544646 7.650314 2.775543 5.646181 41 H 3.373454 5.329215 4.336191 3.191405 4.540329 42 H 3.394393 8.017655 4.940620 6.955407 6.083197 43 H 2.138519 8.022186 4.160931 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654264 2.569330 45 H 4.122823 4.618257 3.791358 2.566089 3.037010 46 H 4.264659 7.483679 6.335301 2.682052 3.066776 47 H 4.447869 8.650115 6.896281 3.908428 2.516517 48 H 3.083906 7.940407 5.817870 3.772998 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311053 0.000000 38 H 4.717472 2.457606 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775843 4.305088 4.962599 2.472445 0.000000 41 H 8.262928 8.879421 10.166682 7.390369 5.486552 42 H 11.135700 12.311829 13.991261 11.630506 9.540981 43 H 9.762366 11.226456 13.197565 11.589930 9.277266 44 H 6.055167 7.154871 9.107175 8.325657 6.127654 45 H 4.870401 5.587645 7.397845 6.693704 4.615812 46 H 5.836237 6.909137 8.489003 6.415756 4.083471 47 H 5.385155 6.976345 8.878912 7.569362 5.185179 48 H 6.721874 8.138894 9.954753 8.123801 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016091 4.552075 0.000000 45 H 4.589038 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411482 6.072201 4.786533 4.434699 47 H 4.920851 6.893772 6.002639 4.923269 4.845970 48 H 3.580979 5.152656 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1645534509 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000000 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3024 2551. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3308 3023. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000001448 0.000001030 2 9 0.000000375 0.000001645 0.000001067 3 9 -0.000001186 -0.000000227 -0.000000453 4 8 -0.000000299 -0.000000260 -0.000000282 5 7 0.000001266 -0.000000268 0.000000107 6 7 0.000001436 -0.000001067 -0.000000107 7 7 0.000001863 -0.000001127 -0.000000047 8 7 0.000000077 0.000000136 0.000000267 9 7 -0.000000301 -0.000002804 -0.000001594 10 6 0.000001807 -0.000001426 -0.000000281 11 6 0.000001651 -0.000000396 0.000000273 12 6 0.000000927 0.000000309 0.000000406 13 6 0.000000091 0.000000375 0.000000307 14 6 -0.000000343 0.000001044 0.000000294 15 6 -0.000001338 0.000001160 0.000000248 16 6 -0.000000558 0.000001010 0.000000341 17 6 0.000000115 0.000000925 0.000000417 18 6 -0.000000372 0.000000284 0.000000280 19 6 -0.000000586 -0.000002125 -0.000001584 20 6 -0.000000129 -0.000000397 -0.000000239 21 6 0.000000178 -0.000000493 -0.000000243 22 6 0.000000218 -0.000001147 -0.000000609 23 6 -0.000000159 -0.000001700 -0.000000872 24 6 -0.000000612 -0.000001537 -0.000000927 25 6 -0.000000570 -0.000000911 -0.000000656 26 6 -0.000000275 0.000000565 0.000000289 27 6 -0.000000483 0.000000046 -0.000000243 28 6 -0.000000883 0.000000319 -0.000000132 29 6 -0.000000565 0.000000817 0.000000401 30 6 -0.000000027 0.000001267 0.000000644 31 6 -0.000000011 0.000001236 0.000000479 32 1 0.000001947 -0.000002018 -0.000000541 33 1 0.000001622 0.000000050 0.000000521 34 1 -0.000000357 -0.000000285 -0.000000242 35 1 -0.000000196 0.000001565 0.000000800 36 1 0.000000322 0.000001082 0.000000555 37 1 0.000000530 -0.000000078 0.000000116 38 1 0.000000400 -0.000001149 -0.000000530 39 1 -0.000000945 -0.000001954 -0.000001381 40 1 -0.000000830 -0.000000866 -0.000000755 41 1 -0.000000813 -0.000000392 -0.000000427 42 1 -0.000000685 0.000000925 0.000000357 43 1 0.000000075 0.000001770 0.000001027 44 1 0.000001124 0.000000774 0.000000743 45 1 0.000001010 0.000000157 0.000000466 46 1 -0.000001560 0.000000701 -0.000000057 47 1 -0.000001597 0.000001633 0.000000456 48 1 -0.000001462 0.000001382 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002804 RMS 0.000000916 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 0.000000379 RMS 0.000000061 Search for a local minimum. Step number 38 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 25 27 28 29 30 31 32 33 34 35 36 38 Trust test= 0.00D+00 RLast= 3.51D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00039 0.00185 0.00226 0.00337 0.00513 Eigenvalues --- 0.00775 0.00992 0.01040 0.01167 0.01580 Eigenvalues --- 0.01722 0.01849 0.01908 0.01948 0.02019 Eigenvalues --- 0.02072 0.02081 0.02095 0.02103 0.02127 Eigenvalues --- 0.02134 0.02160 0.02165 0.02179 0.02189 Eigenvalues --- 0.02206 0.02213 0.02232 0.02318 0.02329 Eigenvalues --- 0.02428 0.03035 0.03159 0.03997 0.04299 Eigenvalues --- 0.04505 0.05059 0.05194 0.05403 0.05525 Eigenvalues --- 0.05583 0.06051 0.06484 0.06594 0.06976 Eigenvalues --- 0.07464 0.08253 0.08495 0.09617 0.11868 Eigenvalues --- 0.12842 0.14818 0.15118 0.15543 0.15632 Eigenvalues --- 0.15847 0.15918 0.15970 0.16003 0.16018 Eigenvalues --- 0.16019 0.16058 0.16108 0.16730 0.17672 Eigenvalues --- 0.18798 0.19815 0.20663 0.21317 0.21818 Eigenvalues --- 0.22010 0.22399 0.22636 0.23276 0.23498 Eigenvalues --- 0.24025 0.24137 0.24388 0.24616 0.24937 Eigenvalues --- 0.24983 0.25217 0.25509 0.25785 0.26191 Eigenvalues --- 0.27061 0.27668 0.28335 0.29391 0.30349 Eigenvalues --- 0.31205 0.32992 0.33687 0.33869 0.34221 Eigenvalues --- 0.34338 0.34536 0.34666 0.34927 0.35056 Eigenvalues --- 0.35289 0.35360 0.35412 0.35499 0.35534 Eigenvalues --- 0.35648 0.35797 0.36051 0.36145 0.36424 Eigenvalues --- 0.37396 0.38034 0.39173 0.41478 0.41734 Eigenvalues --- 0.42696 0.43685 0.44302 0.44402 0.44949 Eigenvalues --- 0.45552 0.46307 0.46444 0.46718 0.47063 Eigenvalues --- 0.47602 0.48328 0.48856 0.50502 0.51008 Eigenvalues --- 0.52350 0.52473 0.53337 0.56906 0.61483 Eigenvalues --- 0.79079 0.79537 1.25432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.59028300D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19404 0.63721 -0.01368 0.17924 0.00319 Iteration 1 RMS(Cart)= 0.00000204 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 3.31310 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 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-3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.595684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976403 6.704888 2 9 0 -1.998124 10.821441 2.785465 3 9 0 2.381736 9.348635 -0.089180 4 8 0 1.104265 8.428611 4.462837 5 7 0 1.121936 11.240801 5.080626 6 7 0 2.155393 10.965573 5.923613 7 7 0 2.676550 12.712257 4.569642 8 7 0 -0.489608 7.369604 6.503791 9 7 0 3.757924 4.170109 12.011511 10 6 0 3.055922 11.872884 5.575225 11 6 0 1.455814 12.281267 4.285902 12 6 0 -0.097133 10.448866 5.107188 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336974 4.377356 15 6 0 -1.368982 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814578 17 6 0 -2.190707 7.267738 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975553 4.654560 11.298446 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124831 6.330149 10.085738 22 6 0 0.804521 5.751598 10.938698 23 6 0 2.012197 5.249859 10.421810 24 6 0 2.271005 5.338294 9.043602 25 6 0 1.332043 5.916234 8.198855 26 6 0 0.076116 9.648585 2.709577 27 6 0 1.189975 9.288131 1.942723 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497452 0.013480 30 6 0 -0.793646 10.864815 0.764928 31 6 0 -0.893425 10.438828 2.082190 32 1 0 4.016590 11.935436 6.068100 33 1 0 0.789578 12.687252 3.538340 34 1 0 0.936869 7.991211 5.321476 35 1 0 -2.205932 8.969099 4.142133 36 1 0 -2.741372 7.061545 8.974426 37 1 0 -1.041055 6.731775 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201750 4.952284 8.642771 40 1 0 1.530551 5.976206 7.135568 41 1 0 1.968655 8.678256 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584656 11.474669 0.343658 44 1 0 -0.933950 11.091982 4.832701 45 1 0 -0.231250 10.124615 6.139339 46 1 0 -0.487766 6.482625 3.622065 47 1 0 -2.262395 6.503898 3.639683 48 1 0 -1.380281 7.410334 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941289 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261928 4.816558 0.000000 5 N 5.486737 3.895947 5.647501 2.879304 0.000000 6 N 5.991461 5.207730 6.230521 3.110453 1.361768 7 N 7.678666 5.348930 5.753736 4.564330 2.200707 8 N 2.569224 5.293084 7.458447 2.797752 4.428164 9 N 9.381965 12.747244 13.233962 9.064173 10.245989 10 C 7.270993 5.867851 6.237935 4.112103 2.093910 11 C 6.636441 4.038823 5.347803 3.872706 1.351159 12 C 4.118896 3.023735 5.861530 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734556 3.828076 5.623845 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957714 4.301297 17 C 1.726942 6.370199 9.580703 5.020695 5.973941 18 C 2.557611 6.386381 8.836417 4.117733 5.398412 19 C 8.220743 11.629218 12.331463 8.029366 9.245310 20 C 4.001896 7.674383 9.540218 4.795341 6.114993 21 C 4.720283 8.773535 10.905186 6.126274 7.121803 22 C 6.097756 10.001666 11.706424 7.013773 8.034246 23 C 6.793524 10.268348 11.287933 6.814555 8.075407 24 C 6.323102 9.351718 9.975109 5.647544 7.201745 25 C 5.005298 8.028441 9.031874 4.507965 6.174019 26 C 5.299673 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664037 3.696482 28 C 7.630784 4.089651 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183458 30 C 6.956838 2.352704 3.620960 4.817851 4.736672 31 C 5.637239 1.364313 4.077995 3.701245 3.700737 32 H 8.062519 6.942151 6.875782 4.832839 3.136343 33 H 6.812784 3.437928 5.180755 4.369182 2.140404 34 H 4.152170 4.801639 5.762415 0.978060 3.263755 35 H 2.854697 2.305408 6.252580 3.369330 4.137162 36 H 2.458410 7.279593 10.659548 6.083767 6.895869 37 H 4.442756 8.787771 11.436328 6.631998 7.377555 38 H 6.792282 10.865241 12.757025 8.036743 8.886449 39 H 7.147756 9.787426 9.810570 5.827189 7.520635 40 H 4.951122 7.406162 8.018402 3.652327 5.666190 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907269 4.516967 2.602337 6.012439 6.151880 43 H 7.392199 2.561267 4.521021 5.785879 5.460696 44 H 4.170156 2.323109 6.185300 3.374117 2.076122 45 H 3.532631 3.854333 6.798844 2.733256 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475038 4.409161 6.600371 3.964404 5.997355 48 H 4.625616 3.487859 4.910295 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501514 6.504569 0.000000 9 N 9.263311 11.380644 7.655931 0.000000 10 C 1.324968 1.363696 5.806251 10.062372 0.000000 11 C 2.214172 1.325314 5.729584 11.435717 2.095108 12 C 2.451002 3.620112 3.403878 10.097224 3.491224 13 C 3.321152 4.460530 2.999589 10.062006 4.327562 14 C 4.643613 5.946795 2.488304 10.084514 5.772189 15 C 5.783759 7.005029 3.189374 10.402006 6.843825 16 C 4.757138 6.482426 1.305858 8.919490 6.035317 17 C 6.096258 8.097964 2.313730 7.779881 7.412986 18 C 5.312414 7.441520 1.386330 6.880869 6.624984 19 C 8.330088 10.502032 6.509034 1.164156 9.212270 20 C 5.705961 7.953070 2.472657 5.407168 6.940532 21 C 6.633993 8.888552 3.747516 4.842537 7.822010 22 C 7.359447 9.618738 4.895009 3.517759 8.444276 23 C 7.274865 9.506662 5.109132 2.596261 8.273041 24 C 6.435368 8.634588 4.265894 3.519101 7.439530 25 C 5.599148 7.820794 2.881656 4.844605 6.733266 26 C 4.048194 4.428113 4.462046 11.405936 4.694538 27 C 4.426435 4.564564 5.225426 11.583134 4.832988 28 C 5.512996 5.144988 6.575634 12.902645 5.681703 29 C 6.205618 5.586349 7.250274 13.992596 6.348108 30 C 5.942980 5.470937 6.726327 13.857183 6.242943 31 C 4.932472 4.909238 5.397569 12.630253 5.463986 32 H 2.103703 2.155118 6.429811 9.782195 1.081537 33 H 3.243325 2.150552 6.221543 12.375275 3.154110 34 H 3.270199 5.087241 1.954252 8.204617 4.429691 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966146 8.982569 3.356990 7.734671 8.265118 37 H 7.009058 9.209199 4.088598 5.644768 8.216692 38 H 8.195350 10.431556 5.852867 3.500014 9.247357 39 H 6.681940 8.779714 4.903549 3.502790 7.571381 40 H 5.172334 7.298744 2.534116 5.656678 6.287466 41 H 4.221288 4.643917 4.975531 10.783243 4.646838 42 H 7.152421 6.312784 8.322781 14.995431 7.172996 43 H 6.736694 6.127679 7.483176 14.766129 7.004487 44 H 3.278736 3.966131 4.104398 11.020949 4.132823 45 H 2.539648 4.197039 2.790996 9.265638 3.765656 46 H 5.690363 7.051178 3.015141 9.682790 6.739989 47 H 6.681297 7.987598 3.477835 10.572527 7.801079 48 H 6.127741 7.019336 4.198510 11.369314 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262427 4.824285 4.852710 3.934818 4.694613 18 C 6.737427 4.423527 4.307112 3.689464 4.369553 19 C 10.471487 9.019260 8.977434 8.952157 9.299532 20 C 7.462125 5.406466 5.321782 4.954217 5.503242 21 C 8.458862 6.461467 6.575983 6.172946 6.796045 22 C 9.344541 7.542135 7.644019 7.373054 7.914621 23 C 9.348777 7.728141 7.675826 7.572716 7.967665 24 C 8.456070 6.871782 6.635035 6.622062 6.903742 25 C 7.472628 5.669718 5.376682 5.257186 5.591324 26 C 3.364429 2.533575 1.531965 2.554490 3.018176 27 C 3.810515 3.608018 2.546940 3.642175 3.686193 28 C 4.474916 4.750457 3.823087 4.790052 4.677083 29 C 4.766638 5.111164 4.369163 5.147340 5.116645 30 C 4.411764 4.417393 3.863461 4.443554 4.656164 31 C 3.710775 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676034 7.694242 33 H 1.080529 2.873659 3.640804 4.918471 5.986395 34 H 4.443681 2.674911 1.936043 2.494860 3.099633 35 H 4.939587 2.751013 2.175058 1.092553 2.158180 36 H 8.175825 5.781130 5.910942 4.970479 5.692941 37 H 8.700703 6.621086 6.871631 6.341283 7.072392 38 H 10.182690 8.406585 8.607450 8.304113 8.891477 39 H 8.703137 7.320887 6.970026 7.094769 7.245152 40 H 6.919535 5.173815 4.654628 4.632270 4.823544 41 H 4.107880 3.851824 2.742156 3.884974 3.841846 42 H 5.597531 6.159038 5.452647 6.197344 6.078822 43 H 5.043446 5.094724 4.710407 5.115917 5.365950 44 H 2.724768 1.090506 2.194136 2.822684 4.243136 45 H 3.306442 1.090166 2.184393 2.746608 4.201415 46 H 6.151620 4.253146 2.806997 2.178614 1.092131 47 H 6.900773 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266423 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999554 4.416608 3.784438 2.458921 2.431284 23 C 6.349248 5.222350 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775701 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809147 27 C 4.901970 7.282838 6.601888 10.591875 7.422293 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981931 9.601939 30 C 5.900813 8.260580 8.009679 12.795668 9.144768 31 C 4.557563 6.897692 6.654452 11.548425 7.812373 32 H 6.823033 8.020020 7.143335 9.025045 7.251389 33 H 5.772633 7.666696 7.278350 11.380768 8.150777 34 H 2.459328 4.225268 3.209967 7.142384 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849330 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923728 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000350 10.671846 43 H 6.542925 8.817215 8.707528 13.686372 9.917586 44 H 3.393922 5.164937 5.034885 9.926252 6.159573 45 H 2.577629 3.965351 3.575771 8.174440 4.520940 46 H 2.783329 4.825950 4.219038 8.617611 5.117541 47 H 2.696794 4.495065 4.407390 9.461120 5.596139 48 H 3.447936 5.727172 5.426950 10.282575 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090744 9.134303 9.087119 7.969694 6.755736 27 C 8.762823 9.673841 9.427545 8.197092 7.108380 28 C 10.147692 11.059964 10.790502 9.538678 8.473266 29 C 10.909471 11.921250 11.778239 10.581028 9.434398 30 C 10.386915 11.498031 11.517633 10.414940 9.179885 31 C 9.029328 10.163211 10.242915 9.191862 7.925917 32 H 8.044379 8.501762 8.226137 7.444660 6.926594 33 H 9.171550 10.142426 10.207437 9.301061 8.237801 34 H 5.156019 6.048683 5.889376 4.761524 3.569454 35 H 6.827992 8.099903 8.429692 7.566380 6.188235 36 H 2.935343 4.260009 5.289003 5.300783 4.301855 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879287 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987477 12.816039 11.598437 10.473252 43 H 11.113294 12.276668 12.379611 11.322996 10.055220 44 H 7.136114 8.296094 8.605134 7.817183 6.576784 45 H 5.475706 6.574947 6.865556 6.132282 4.939227 46 H 6.475649 7.465756 7.348881 6.189779 4.957772 47 H 6.793453 7.952833 8.114309 7.149314 5.835357 48 H 7.861137 8.967513 8.972695 7.858042 6.572949 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660097 5.658331 6.479966 7.237078 7.239353 33 H 3.229454 3.776286 4.193452 4.175928 3.676912 34 H 3.210887 3.627952 5.015647 5.902031 5.658128 35 H 2.778788 4.058494 5.016806 5.076683 4.122355 36 H 7.340255 8.358111 9.645218 10.074175 9.254964 37 H 8.397425 9.209591 10.580889 11.229434 10.583127 38 H 10.114378 10.699516 12.087870 12.919694 12.450243 39 H 8.187039 8.230276 9.519057 10.653910 10.629281 40 H 5.932212 6.168506 7.511480 8.522094 8.359751 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758856 4.014587 4.956433 5.015584 4.076526 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675033 4.753572 5.458630 5.240266 47 H 4.027752 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215960 3.950523 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498889 0.000000 33 H 3.163586 4.168756 0.000000 34 H 4.453513 5.059550 5.025343 0.000000 35 H 2.850640 7.157394 4.812724 3.496328 0.000000 36 H 7.894546 8.824488 8.582961 5.266667 5.222692 37 H 9.203229 8.505266 9.345929 5.688774 6.844145 38 H 11.099581 9.264262 10.982299 7.073681 8.968811 39 H 9.482291 7.487142 9.576195 5.039421 8.101454 40 H 7.164306 6.544639 7.650309 2.775541 5.646181 41 H 3.373454 5.329216 4.336187 3.191405 4.540329 42 H 3.394393 8.017657 4.940617 6.955407 6.083198 43 H 2.138518 8.022188 4.160930 6.578088 4.592634 44 H 2.827289 5.171602 2.681567 3.654265 2.569331 45 H 4.122823 4.618256 3.791358 2.566090 3.037009 46 H 4.264659 7.483679 6.335299 2.682053 3.066776 47 H 4.447869 8.650114 6.896280 3.908429 2.516517 48 H 3.083905 7.940407 5.817868 3.772999 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.311053 0.000000 38 H 4.717473 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775844 4.305088 4.962598 2.472445 0.000000 41 H 8.262928 8.879423 10.166683 7.390368 5.486551 42 H 11.135700 12.311831 13.991262 11.630505 9.540980 43 H 9.762367 11.226458 13.197566 11.589929 9.277265 44 H 6.055170 7.154875 9.107178 8.325655 6.127652 45 H 4.870403 5.587649 7.397847 6.693703 4.615810 46 H 5.836236 6.909137 8.489004 6.415758 4.083474 47 H 5.385153 6.976345 8.878912 7.569364 5.185182 48 H 6.721873 8.138894 9.954754 8.123803 5.739807 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016089 4.552074 0.000000 45 H 4.589038 7.221058 6.102809 1.771127 0.000000 46 H 3.520782 6.411482 6.072201 4.786533 4.434699 47 H 4.920851 6.893772 6.002639 4.923269 4.845970 48 H 3.580979 5.152656 4.559980 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1645514383 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000001 -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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3024 2551. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1337 714. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000001510 0.000000878 2 9 0.000000405 0.000001627 0.000001046 3 9 -0.000001208 -0.000000206 -0.000000440 4 8 -0.000000323 -0.000000189 -0.000000313 5 7 0.000001288 -0.000000404 0.000000165 6 7 0.000001397 -0.000000982 -0.000000139 7 7 0.000001882 -0.000001143 -0.000000008 8 7 -0.000000189 0.000000169 0.000000158 9 7 -0.000000402 -0.000002771 -0.000001673 10 6 0.000001832 -0.000001401 -0.000000303 11 6 0.000001662 -0.000000355 0.000000281 12 6 0.000000902 0.000000288 0.000000402 13 6 0.000000043 0.000000366 0.000000273 14 6 -0.000000362 0.000001025 0.000000438 15 6 -0.000001338 0.000001198 0.000000272 16 6 -0.000000417 0.000000961 0.000000419 17 6 0.000000126 0.000000925 0.000000550 18 6 -0.000000153 0.000000295 0.000000092 19 6 -0.000000253 -0.000002316 -0.000001296 20 6 -0.000000139 -0.000000385 -0.000000228 21 6 0.000000185 -0.000000454 -0.000000267 22 6 0.000000083 -0.000001038 -0.000000563 23 6 -0.000000277 -0.000001628 -0.000000987 24 6 -0.000000652 -0.000001540 -0.000001125 25 6 -0.000000594 -0.000000934 -0.000000677 26 6 -0.000000225 0.000000556 0.000000279 27 6 -0.000000556 0.000000069 -0.000000177 28 6 -0.000000785 0.000000254 -0.000000143 29 6 -0.000000555 0.000000844 0.000000344 30 6 -0.000000089 0.000001281 0.000000666 31 6 -0.000000009 0.000001184 0.000000564 32 1 0.000001947 -0.000002005 -0.000000545 33 1 0.000001617 0.000000057 0.000000500 34 1 -0.000000359 -0.000000321 -0.000000198 35 1 -0.000000166 0.000001540 0.000000787 36 1 0.000000268 0.000001065 0.000000643 37 1 0.000000534 -0.000000052 0.000000130 38 1 0.000000417 -0.000001143 -0.000000480 39 1 -0.000000921 -0.000001998 -0.000001375 40 1 -0.000000839 -0.000000891 -0.000000722 41 1 -0.000000804 -0.000000379 -0.000000430 42 1 -0.000000682 0.000000931 0.000000337 43 1 0.000000061 0.000001776 0.000001011 44 1 0.000001126 0.000000762 0.000000756 45 1 0.000001031 0.000000169 0.000000417 46 1 -0.000001580 0.000000708 -0.000000064 47 1 -0.000001584 0.000001618 0.000000441 48 1 -0.000001460 0.000001360 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002771 RMS 0.000000914 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 0.000000128 RMS 0.000000023 Search for a local minimum. Step number 39 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 27 29 30 31 34 36 38 39 DE= 1.59D-11 DEPred=-1.60D-12 R=-9.97D+00 Trust test=-9.97D+00 RLast= 7.19D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00066 0.00172 0.00238 0.00282 0.00528 Eigenvalues --- 0.00798 0.00917 0.01032 0.01263 0.01572 Eigenvalues --- 0.01719 0.01799 0.01869 0.01935 0.02021 Eigenvalues --- 0.02056 0.02086 0.02093 0.02117 0.02127 Eigenvalues --- 0.02140 0.02159 0.02162 0.02174 0.02189 Eigenvalues --- 0.02211 0.02221 0.02242 0.02282 0.02338 Eigenvalues --- 0.02433 0.02828 0.03122 0.03908 0.04368 Eigenvalues --- 0.04831 0.05046 0.05213 0.05464 0.05530 Eigenvalues --- 0.05714 0.06399 0.06558 0.06733 0.06958 Eigenvalues --- 0.07407 0.08250 0.09019 0.09533 0.12051 Eigenvalues --- 0.13140 0.14199 0.15067 0.15208 0.15334 Eigenvalues --- 0.15859 0.15963 0.15984 0.16004 0.16011 Eigenvalues --- 0.16020 0.16046 0.16150 0.16645 0.18003 Eigenvalues --- 0.18335 0.19545 0.20524 0.21047 0.21621 Eigenvalues --- 0.21950 0.22190 0.22689 0.23132 0.23562 Eigenvalues --- 0.23884 0.24242 0.24450 0.24693 0.24904 Eigenvalues --- 0.24998 0.25304 0.25577 0.25795 0.26353 Eigenvalues --- 0.27464 0.28058 0.28635 0.29136 0.30192 Eigenvalues --- 0.31322 0.32311 0.33449 0.33962 0.34359 Eigenvalues --- 0.34557 0.34690 0.34847 0.34912 0.35137 Eigenvalues --- 0.35360 0.35399 0.35462 0.35529 0.35546 Eigenvalues --- 0.35622 0.35862 0.36045 0.36083 0.36514 Eigenvalues --- 0.36984 0.38879 0.40824 0.41118 0.42041 Eigenvalues --- 0.43311 0.43958 0.44386 0.44814 0.45129 Eigenvalues --- 0.46037 0.46335 0.46577 0.47017 0.47400 Eigenvalues --- 0.47973 0.48577 0.49205 0.50852 0.51567 Eigenvalues --- 0.51971 0.52935 0.55491 0.58441 0.60584 Eigenvalues --- 0.71123 0.80909 1.25947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.45284125D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.60723 0.22234 0.45941 -0.20454 -0.08445 Iteration 1 RMS(Cart)= 0.00000161 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74758 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89499 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 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-3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.069602D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978035 7.976402 6.704888 2 9 0 -1.998124 10.821441 2.785465 3 9 0 2.381736 9.348635 -0.089179 4 8 0 1.104265 8.428611 4.462838 5 7 0 1.121936 11.240801 5.080626 6 7 0 2.155392 10.965574 5.923615 7 7 0 2.676550 12.712257 4.569643 8 7 0 -0.489608 7.369604 6.503791 9 7 0 3.757925 4.170108 12.011510 10 6 0 3.055921 11.872885 5.575226 11 6 0 1.455814 12.281267 4.285902 12 6 0 -0.097134 10.448866 5.107188 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336974 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814578 17 6 0 -2.190707 7.267738 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975553 4.654559 11.298445 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124830 6.330152 10.085738 22 6 0 0.804522 5.751601 10.938698 23 6 0 2.012198 5.249859 10.421810 24 6 0 2.271003 5.338291 9.043601 25 6 0 1.332042 5.916231 8.198854 26 6 0 0.076116 9.648585 2.709578 27 6 0 1.189976 9.288131 1.942724 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497451 0.013480 30 6 0 -0.793646 10.864815 0.764928 31 6 0 -0.893425 10.438828 2.082190 32 1 0 4.016589 11.935437 6.068101 33 1 0 0.789578 12.687251 3.538339 34 1 0 0.936868 7.991210 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741372 7.061544 8.974426 37 1 0 -1.041053 6.731780 10.504506 38 1 0 0.606414 5.692609 12.003106 39 1 0 3.201747 4.952279 8.642770 40 1 0 1.530548 5.976202 7.135567 41 1 0 1.968655 8.678256 2.380652 42 1 0 0.438490 10.809247 -1.017923 43 1 0 -1.584655 11.474668 0.343657 44 1 0 -0.933951 11.091983 4.832701 45 1 0 -0.231251 10.124615 6.139339 46 1 0 -0.487765 6.482625 3.622066 47 1 0 -2.262394 6.503898 3.639682 48 1 0 -1.380280 7.410334 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941290 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261928 4.816558 0.000000 5 N 5.486737 3.895947 5.647502 2.879304 0.000000 6 N 5.991461 5.207730 6.230522 3.110453 1.361768 7 N 7.678666 5.348930 5.753736 4.564330 2.200707 8 N 2.569224 5.293085 7.458447 2.797752 4.428164 9 N 9.381965 12.747244 13.233961 9.064172 10.245989 10 C 7.270993 5.867851 6.237936 4.112103 2.093910 11 C 6.636442 4.038823 5.347803 3.872706 1.351159 12 C 4.118897 3.023735 5.861531 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249769 7.199071 2.957715 4.301297 17 C 1.726941 6.370200 9.580703 5.020695 5.973941 18 C 2.557611 6.386382 8.836417 4.117733 5.398412 19 C 8.220743 11.629218 12.331462 8.029366 9.245310 20 C 4.001896 7.674383 9.540218 4.795340 6.114993 21 C 4.720283 8.773534 10.905185 6.126273 7.121802 22 C 6.097756 10.001665 11.706423 7.013772 8.034244 23 C 6.793524 10.268348 11.287932 6.814555 8.075407 24 C 6.323101 9.351719 9.975109 5.647544 7.201747 25 C 5.005297 8.028442 9.031874 4.507966 6.174021 26 C 5.299673 2.384077 3.638529 2.370516 3.041507 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630785 4.089650 1.352401 4.052290 4.713669 29 C 7.875384 3.629383 2.360576 4.968765 5.183458 30 C 6.956838 2.352704 3.620960 4.817851 4.736673 31 C 5.637240 1.364313 4.077995 3.701246 3.700738 32 H 8.062519 6.942151 6.875782 4.832839 3.136343 33 H 6.812785 3.437928 5.180754 4.369181 2.140404 34 H 4.152170 4.801639 5.762416 0.978060 3.263756 35 H 2.854697 2.305408 6.252580 3.369330 4.137162 36 H 2.458410 7.279593 10.659548 6.083767 6.895869 37 H 4.442756 8.787770 11.436327 6.631996 7.377551 38 H 6.792282 10.865240 12.757023 8.036741 8.886446 39 H 7.147756 9.787428 9.810570 5.827190 7.520638 40 H 4.951122 7.406163 8.018403 3.652329 5.666194 41 H 6.607674 4.526859 2.592317 2.268257 3.817517 42 H 8.907269 4.516967 2.602337 6.012439 6.151881 43 H 7.392200 2.561266 4.521021 5.785880 5.460696 44 H 4.170156 2.323108 6.185300 3.374118 2.076122 45 H 3.532632 3.854333 6.798845 2.733256 2.048868 46 H 4.235163 4.669733 5.497398 2.651097 5.230561 47 H 3.475039 4.409162 6.600370 3.964404 5.997355 48 H 4.625616 3.487859 4.910294 3.385387 5.302238 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501514 6.504569 0.000000 9 N 9.263311 11.380644 7.655931 0.000000 10 C 1.324968 1.363696 5.806251 10.062372 0.000000 11 C 2.214173 1.325314 5.729584 11.435717 2.095108 12 C 2.451002 3.620112 3.403879 10.097224 3.491224 13 C 3.321152 4.460529 2.999589 10.062006 4.327562 14 C 4.643613 5.946794 2.488304 10.084514 5.772189 15 C 5.783759 7.005029 3.189374 10.402005 6.843825 16 C 4.757139 6.482426 1.305858 8.919490 6.035317 17 C 6.096258 8.097964 2.313730 7.779881 7.412986 18 C 5.312414 7.441520 1.386330 6.880869 6.624984 19 C 8.330088 10.502032 6.509033 1.164156 9.212270 20 C 5.705961 7.953069 2.472657 5.407167 6.940532 21 C 6.633990 8.888549 3.747516 4.842537 7.822007 22 C 7.359444 9.618736 4.895008 3.517759 8.444273 23 C 7.274865 9.506661 5.109131 2.596261 8.273041 24 C 6.435370 8.634590 4.265893 3.519100 7.439532 25 C 5.599150 7.820796 2.881656 4.844605 6.733269 26 C 4.048195 4.428113 4.462046 11.405936 4.694538 27 C 4.426436 4.564564 5.225427 11.583133 4.832988 28 C 5.512997 5.144988 6.575634 12.902644 5.681703 29 C 6.205618 5.586349 7.250274 13.992595 6.348108 30 C 5.942981 5.470937 6.726328 13.857182 6.242943 31 C 4.932473 4.909238 5.397570 12.630253 5.463987 32 H 2.103703 2.155118 6.429811 9.782195 1.081537 33 H 3.243326 2.150552 6.221543 12.375275 3.154110 34 H 3.270200 5.087241 1.954251 8.204617 4.429692 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966146 8.982569 3.356989 7.734671 8.265117 37 H 7.009054 9.209195 4.088598 5.644768 8.216688 38 H 8.195346 10.431552 5.852866 3.500014 9.247353 39 H 6.681944 8.779718 4.903549 3.502790 7.571385 40 H 5.172339 7.298748 2.534116 5.656678 6.287471 41 H 4.221289 4.643916 4.975531 10.783242 4.646838 42 H 7.152422 6.312784 8.322781 14.995430 7.172997 43 H 6.736695 6.127679 7.483176 14.766128 7.004487 44 H 3.278736 3.966132 4.104398 11.020950 4.132823 45 H 2.539648 4.197039 2.790996 9.265639 3.765657 46 H 5.690363 7.051177 3.015141 9.682788 6.739988 47 H 6.681298 7.987598 3.477835 10.572526 7.801079 48 H 6.127741 7.019336 4.198510 11.369313 7.047671 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428908 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990849 2.542417 1.510872 2.493494 17 C 7.262427 4.824285 4.852710 3.934818 4.694613 18 C 6.737427 4.423527 4.307113 3.689464 4.369553 19 C 10.471487 9.019260 8.977434 8.952157 9.299531 20 C 7.462125 5.406466 5.321782 4.954216 5.503242 21 C 8.458860 6.461466 6.575982 6.172945 6.796045 22 C 9.344539 7.542134 7.644018 7.373054 7.914621 23 C 9.348777 7.728141 7.675826 7.572715 7.967665 24 C 8.456072 6.871783 6.635036 6.622062 6.903740 25 C 7.472630 5.669720 5.376682 5.257186 5.591323 26 C 3.364429 2.533575 1.531965 2.554490 3.018176 27 C 3.810514 3.608018 2.546940 3.642175 3.686192 28 C 4.474916 4.750457 3.823087 4.790052 4.677082 29 C 4.766638 5.111164 4.369164 5.147340 5.116645 30 C 4.411764 4.417394 3.863461 4.443554 4.656164 31 C 3.710775 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676034 7.694242 33 H 1.080529 2.873659 3.640803 4.918471 5.986394 34 H 4.443681 2.674912 1.936044 2.494859 3.099633 35 H 4.939587 2.751013 2.175058 1.092553 2.158180 36 H 8.175826 5.781130 5.910942 4.970479 5.692941 37 H 8.700700 6.621084 6.871629 6.341283 7.072393 38 H 10.182687 8.406583 8.607449 8.304113 8.891477 39 H 8.703140 7.320890 6.970027 7.094769 7.245151 40 H 6.919539 5.173818 4.654630 4.632270 4.823543 41 H 4.107880 3.851824 2.742156 3.884974 3.841846 42 H 5.597531 6.159038 5.452647 6.197344 6.078821 43 H 5.043446 5.094724 4.710408 5.115917 5.365950 44 H 2.724768 1.090506 2.194136 2.822684 4.243136 45 H 3.306443 1.090166 2.184393 2.746607 4.201415 46 H 6.151619 4.253146 2.806997 2.178614 1.092131 47 H 6.900773 4.733361 3.531566 2.177921 1.093064 48 H 5.943240 4.266422 2.848894 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035620 2.509842 3.727015 1.406707 22 C 5.999553 4.416608 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560915 4.957810 3.775700 2.459309 2.431328 25 C 4.174309 3.775347 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798687 10.349670 6.809147 27 C 4.901970 7.282838 6.601888 10.591874 7.422292 28 C 6.156773 8.575290 7.955312 11.931674 8.803925 29 C 6.608777 9.035122 8.602316 12.981930 9.601939 30 C 5.900813 8.260580 8.009679 12.795668 9.144768 31 C 4.557563 6.897693 6.654453 11.548424 7.812373 32 H 6.823033 8.020019 7.143335 9.025045 7.251389 33 H 5.772633 7.666697 7.278350 11.380768 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215579 6.624037 2.944578 37 H 4.849329 2.746207 2.735241 4.591112 2.165591 38 H 6.886897 5.077769 4.656979 2.680842 3.413649 39 H 6.200306 5.896555 4.644276 2.681867 3.413689 40 H 3.795285 4.048051 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835193 6.964599 42 H 7.672127 10.100661 9.677943 14.000349 10.671845 43 H 6.542925 8.817215 8.707528 13.686371 9.917586 44 H 3.393922 5.164937 5.034885 9.926252 6.159573 45 H 2.577629 3.965351 3.575771 8.174440 4.520940 46 H 2.783328 4.825950 4.219038 8.617609 5.117540 47 H 2.696794 4.495065 4.407390 9.461120 5.596139 48 H 3.447936 5.727173 5.426950 10.282574 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419532 2.795017 2.418304 1.388978 0.000000 26 C 8.090743 9.134302 9.087119 7.969694 6.755736 27 C 8.762822 9.673840 9.427544 8.197092 7.108380 28 C 10.147691 11.059963 10.790501 9.538678 8.473266 29 C 10.909470 11.921249 11.778239 10.581028 9.434398 30 C 10.386915 11.498030 11.517632 10.414940 9.179885 31 C 9.029327 10.163211 10.242915 9.191862 7.925917 32 H 8.044376 8.501760 8.226136 7.444663 6.926597 33 H 9.171548 10.142425 10.207437 9.301062 8.237802 34 H 5.156017 6.048681 5.889376 4.761524 3.569455 35 H 6.827992 8.099902 8.429692 7.566380 6.188234 36 H 2.935344 4.260010 5.289003 5.300782 4.301855 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879287 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322538 9.119247 8.741626 7.459335 6.471904 42 H 11.986280 12.987476 12.816038 11.598437 10.473253 43 H 11.113293 12.276667 12.379611 11.322997 10.055221 44 H 7.136114 8.296093 8.605134 7.817185 6.576786 45 H 5.475705 6.574947 6.865556 6.132284 4.939229 46 H 6.475649 7.465756 7.348880 6.189778 4.957771 47 H 6.793453 7.952833 8.114308 7.149313 5.835355 48 H 7.861138 8.967513 8.972694 7.858041 6.572948 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660097 5.658331 6.479967 7.237079 7.239353 33 H 3.229453 3.776285 4.193451 4.175927 3.676912 34 H 3.210887 3.627952 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016806 5.076683 4.122355 36 H 7.340255 8.358111 9.645218 10.074176 9.254964 37 H 8.397424 9.209589 10.580888 11.229432 10.583126 38 H 10.114377 10.699514 12.087869 12.919692 12.450242 39 H 8.187040 8.230277 9.519058 10.653910 10.629282 40 H 5.932213 6.168508 7.511481 8.522095 8.359752 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150899 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758855 4.014587 4.956433 5.015583 4.076526 45 H 3.476255 4.509010 5.736312 6.162092 5.454217 46 H 3.342738 3.675033 4.753572 5.458630 5.240266 47 H 4.027752 4.748735 5.659799 5.981434 5.425775 48 H 2.688131 3.215959 3.950522 4.257808 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498889 0.000000 33 H 3.163586 4.168755 0.000000 34 H 4.453513 5.059551 5.025343 0.000000 35 H 2.850640 7.157394 4.812724 3.496328 0.000000 36 H 7.894547 8.824488 8.582961 5.266666 5.222692 37 H 9.203228 8.505262 9.345926 5.688773 6.844145 38 H 11.099580 9.264258 10.982297 7.073679 8.968810 39 H 9.482292 7.487147 9.576198 5.039422 8.101454 40 H 7.164307 6.544644 7.650312 2.775543 5.646181 41 H 3.373454 5.329216 4.336186 3.191405 4.540329 42 H 3.394393 8.017658 4.940616 6.955407 6.083198 43 H 2.138518 8.022188 4.160930 6.578088 4.592634 44 H 2.827289 5.171603 2.681568 3.654265 2.569330 45 H 4.122823 4.618257 3.791358 2.566090 3.037008 46 H 4.264659 7.483679 6.335298 2.682052 3.066776 47 H 4.447869 8.650114 6.896279 3.908428 2.516517 48 H 3.083905 7.940407 5.817867 3.772999 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311055 0.000000 38 H 4.717474 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775843 4.305088 4.962598 2.472445 0.000000 41 H 8.262927 8.879421 10.166681 7.390368 5.486552 42 H 11.135700 12.311829 13.991260 11.630505 9.540981 43 H 9.762368 11.226457 13.197565 11.589930 9.277266 44 H 6.055171 7.154873 9.107177 8.325658 6.127655 45 H 4.870403 5.587646 7.397845 6.693706 4.615814 46 H 5.836236 6.909138 8.489004 6.415756 4.083472 47 H 5.385153 6.976346 8.878913 7.569362 5.185179 48 H 6.721873 8.138895 9.954754 8.123802 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501526 6.016089 4.552074 0.000000 45 H 4.589039 7.221058 6.102809 1.771127 0.000000 46 H 3.520782 6.411481 6.072201 4.786532 4.434699 47 H 4.920851 6.893772 6.002639 4.923269 4.845970 48 H 3.580979 5.152656 4.559980 4.434715 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645251896 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= 0.000001 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3297 3034. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3654 731. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 1 cycles NFock= 1 Conv=0.88D-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 0.000000104 0.000001619 0.000000625 2 9 0.000000461 0.000001596 0.000000996 3 9 -0.000001227 -0.000000189 -0.000000446 4 8 -0.000000422 -0.000000197 -0.000000209 5 7 0.000001342 -0.000000527 0.000000304 6 7 0.000001350 -0.000000955 -0.000000240 7 7 0.000001988 -0.000001059 -0.000000048 8 7 -0.000000679 0.000000456 -0.000000183 9 7 -0.000000334 -0.000002805 -0.000001595 10 6 0.000001752 -0.000001458 -0.000000265 11 6 0.000001619 -0.000000279 0.000000266 12 6 0.000000880 0.000000236 0.000000457 13 6 -0.000000127 0.000000362 0.000000122 14 6 -0.000000475 0.000001030 0.000000670 15 6 -0.000001301 0.000001209 0.000000302 16 6 0.000000016 0.000000798 0.000000520 17 6 0.000000045 0.000000914 0.000000715 18 6 0.000000182 0.000000230 -0.000000151 19 6 -0.000000478 -0.000002176 -0.000001510 20 6 -0.000000180 -0.000000380 -0.000000257 21 6 0.000000187 -0.000000542 -0.000000048 22 6 0.000000263 -0.000001177 -0.000000585 23 6 -0.000000266 -0.000001635 -0.000000995 24 6 -0.000000630 -0.000001536 -0.000000894 25 6 -0.000000421 -0.000000957 -0.000000717 26 6 -0.000000132 0.000000522 0.000000187 27 6 -0.000000817 0.000000150 0.000000018 28 6 -0.000000527 0.000000108 -0.000000121 29 6 -0.000000542 0.000000868 0.000000200 30 6 -0.000000286 0.000001377 0.000000731 31 6 0.000000099 0.000001063 0.000000863 32 1 0.000001958 -0.000002009 -0.000000548 33 1 0.000001593 0.000000070 0.000000497 34 1 -0.000000288 -0.000000281 -0.000000280 35 1 -0.000000074 0.000001481 0.000000785 36 1 0.000000168 0.000001028 0.000000807 37 1 0.000000463 -0.000000053 0.000000106 38 1 0.000000386 -0.000001158 -0.000000548 39 1 -0.000000972 -0.000001932 -0.000001370 40 1 -0.000000858 -0.000000847 -0.000000719 41 1 -0.000000799 -0.000000375 -0.000000472 42 1 -0.000000666 0.000000951 0.000000266 43 1 0.000000048 0.000001800 0.000000980 44 1 0.000001194 0.000000752 0.000000792 45 1 0.000001069 0.000000224 0.000000330 46 1 -0.000001643 0.000000719 -0.000000105 47 1 -0.000001556 0.000001631 0.000000422 48 1 -0.000001465 0.000001335 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 RMS 0.000000918 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 0.000000361 RMS 0.000000068 Search for a local minimum. Step number 40 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 0.00D+00 RLast= 6.17D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00140 0.00183 0.00216 0.00285 0.00484 Eigenvalues --- 0.00742 0.00909 0.01111 0.01274 0.01561 Eigenvalues --- 0.01737 0.01757 0.01864 0.01913 0.01993 Eigenvalues --- 0.02026 0.02080 0.02085 0.02100 0.02117 Eigenvalues --- 0.02145 0.02156 0.02162 0.02167 0.02187 Eigenvalues --- 0.02190 0.02211 0.02225 0.02285 0.02330 Eigenvalues --- 0.02431 0.02946 0.03124 0.03283 0.04187 Eigenvalues --- 0.04340 0.04989 0.05290 0.05344 0.05533 Eigenvalues --- 0.05750 0.06298 0.06542 0.06738 0.07075 Eigenvalues --- 0.07960 0.08249 0.08374 0.09896 0.12147 Eigenvalues --- 0.13090 0.14557 0.14765 0.15394 0.15437 Eigenvalues --- 0.15891 0.15955 0.15971 0.16003 0.16013 Eigenvalues --- 0.16024 0.16053 0.16191 0.17190 0.17792 Eigenvalues --- 0.18598 0.19681 0.19881 0.20855 0.21772 Eigenvalues --- 0.21986 0.22531 0.22776 0.22875 0.23537 Eigenvalues --- 0.23942 0.24278 0.24506 0.24961 0.24973 Eigenvalues --- 0.25062 0.25323 0.25595 0.25748 0.26217 Eigenvalues --- 0.27171 0.27815 0.28415 0.29120 0.30248 Eigenvalues --- 0.31972 0.32658 0.33111 0.33964 0.34229 Eigenvalues --- 0.34467 0.34555 0.34779 0.34825 0.35098 Eigenvalues --- 0.35340 0.35379 0.35451 0.35487 0.35536 Eigenvalues --- 0.35622 0.35694 0.35929 0.36116 0.36549 Eigenvalues --- 0.37883 0.38213 0.40772 0.41649 0.42479 Eigenvalues --- 0.43058 0.43833 0.44450 0.44511 0.44972 Eigenvalues --- 0.46255 0.46626 0.46826 0.47303 0.47387 Eigenvalues --- 0.47794 0.48343 0.49929 0.50630 0.51816 Eigenvalues --- 0.52198 0.52549 0.55779 0.59440 0.61219 Eigenvalues --- 0.66063 0.82462 1.25929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.73328517D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11165 0.11206 0.08035 0.71631 -0.02037 Iteration 1 RMS(Cart)= 0.00000227 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84827 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00000 1.86217 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 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0.00000 0.00000 2.12076 A80 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A81 2.08091 0.00000 0.00000 0.00000 0.00000 2.08091 A82 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 A83 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14238 0.00000 0.00000 0.00000 0.00000 3.14238 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11471 0.00000 0.00000 0.00000 0.00000 3.11471 D3 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D4 -3.11385 0.00000 0.00000 0.00000 0.00000 -3.11385 D5 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D6 -0.83831 0.00000 0.00000 0.00000 0.00000 -0.83831 D7 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D8 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D9 3.12369 0.00000 0.00000 0.00000 0.00000 3.12369 D10 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D11 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D12 -3.12244 0.00000 0.00000 0.00000 0.00000 -3.12245 D13 0.02920 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13990 D71 3.10595 0.00000 0.00000 0.00000 0.00000 3.10595 D72 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D73 2.88321 0.00000 0.00000 0.00000 0.00000 2.88321 D74 -0.26051 0.00000 0.00000 0.00000 0.00000 -0.26050 D75 -0.27255 0.00000 0.00000 0.00000 0.00000 -0.27255 D76 2.86692 0.00000 0.00000 0.00000 0.00000 2.86692 D77 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D78 -0.02946 0.00000 0.00000 0.00000 0.00000 -0.02946 D79 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D80 3.11423 0.00000 0.00000 0.00000 0.00000 3.11423 D81 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D84 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D85 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D86 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D87 -3.11803 0.00000 0.00000 0.00000 0.00000 -3.11803 D88 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.560797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976404 6.704888 2 9 0 -1.998123 10.821441 2.785466 3 9 0 2.381736 9.348635 -0.089180 4 8 0 1.104265 8.428610 4.462837 5 7 0 1.121936 11.240801 5.080625 6 7 0 2.155395 10.965573 5.923610 7 7 0 2.676547 12.712260 4.569642 8 7 0 -0.489609 7.369603 6.503790 9 7 0 3.757923 4.170108 12.011511 10 6 0 3.055923 11.872885 5.575221 11 6 0 1.455811 12.281269 4.285903 12 6 0 -0.097133 10.448865 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336973 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190707 7.267740 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654559 11.298446 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124832 6.330149 10.085738 22 6 0 0.804520 5.751598 10.938698 23 6 0 2.012197 5.249858 10.421810 24 6 0 2.271004 5.338293 9.043602 25 6 0 1.332043 5.916233 8.198855 26 6 0 0.076117 9.648584 2.709578 27 6 0 1.189976 9.288131 1.942723 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497452 0.013480 30 6 0 -0.793646 10.864815 0.764929 31 6 0 -0.893424 10.438828 2.082191 32 1 0 4.016592 11.935438 6.068095 33 1 0 0.789573 12.687255 3.538343 34 1 0 0.936869 7.991209 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741371 7.061548 8.974427 37 1 0 -1.041055 6.731776 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201749 4.952283 8.642771 40 1 0 1.530550 5.976206 7.135568 41 1 0 1.968655 8.678255 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584655 11.474669 0.343658 44 1 0 -0.933950 11.091981 4.832703 45 1 0 -0.231247 10.124613 6.139340 46 1 0 -0.487765 6.482624 3.622066 47 1 0 -2.262394 6.503897 3.639682 48 1 0 -1.380279 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261928 4.816559 0.000000 5 N 5.486736 3.895945 5.647501 2.879304 0.000000 6 N 5.991462 5.207728 6.230519 3.110452 1.361768 7 N 7.678665 5.348927 5.753738 4.564333 2.200707 8 N 2.569224 5.293084 7.458448 2.797752 4.428166 9 N 9.381965 12.747243 13.233962 9.064172 10.245990 10 C 7.270993 5.867849 6.237933 4.112104 2.093910 11 C 6.636440 4.038821 5.347806 3.872709 1.351159 12 C 4.118895 3.023735 5.861531 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957715 4.301297 17 C 1.726942 6.370198 9.580704 5.020695 5.973941 18 C 2.557611 6.386380 8.836417 4.117733 5.398412 19 C 8.220743 11.629217 12.331463 8.029366 9.245311 20 C 4.001896 7.674382 9.540218 4.795340 6.114993 21 C 4.720283 8.773534 10.905186 6.126274 7.121804 22 C 6.097756 10.001665 11.706424 7.013772 8.034246 23 C 6.793524 10.268347 11.287933 6.814555 8.075408 24 C 6.323102 9.351718 9.975109 5.647543 7.201746 25 C 5.005298 8.028440 9.031874 4.507965 6.174020 26 C 5.299672 2.384077 3.638529 2.370516 3.041506 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089650 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364312 4.077995 3.701246 3.700736 32 H 8.062521 6.942149 6.875779 4.832840 3.136343 33 H 6.812781 3.437926 5.180761 4.369185 2.140404 34 H 4.152169 4.801639 5.762416 0.978060 3.263757 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083767 6.895868 37 H 4.442756 8.787770 11.436328 6.631998 7.377555 38 H 6.792282 10.865239 12.757025 8.036742 8.886449 39 H 7.147756 9.787426 9.810571 5.827189 7.520636 40 H 4.951122 7.406161 8.018402 3.652327 5.666191 41 H 6.607674 4.526859 2.592317 2.268258 3.817517 42 H 8.907268 4.516967 2.602337 6.012439 6.151880 43 H 7.392198 2.561267 4.521021 5.785880 5.460695 44 H 4.170152 2.323109 6.185302 3.374117 2.076122 45 H 3.532631 3.854334 6.798844 2.733255 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475040 4.409162 6.600370 3.964404 5.997355 48 H 4.625617 3.487860 4.910293 3.385386 5.302237 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501517 6.504572 0.000000 9 N 9.263313 11.380648 7.655931 0.000000 10 C 1.324968 1.363696 5.806254 10.062376 0.000000 11 C 2.214172 1.325314 5.729585 11.435719 2.095108 12 C 2.451002 3.620112 3.403878 10.097223 3.491224 13 C 3.321152 4.460531 2.999589 10.062006 4.327562 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783759 7.005030 3.189374 10.402005 6.843825 16 C 4.757140 6.482427 1.305858 8.919490 6.035319 17 C 6.096260 8.097964 2.313730 7.779881 7.412988 18 C 5.312416 7.441521 1.386330 6.880869 6.624986 19 C 8.330091 10.502036 6.509034 1.164156 9.212274 20 C 5.705963 7.953071 2.472657 5.407167 6.940535 21 C 6.633995 8.888553 3.747516 4.842537 7.822013 22 C 7.359449 9.618740 4.895009 3.517759 8.444279 23 C 7.274867 9.506665 5.109132 2.596261 8.273045 24 C 6.435370 8.634592 4.265893 3.519101 7.439534 25 C 5.599150 7.820797 2.881656 4.844605 6.733270 26 C 4.048193 4.428113 4.462045 11.405936 4.694537 27 C 4.426433 4.564565 5.225427 11.583134 4.832986 28 C 5.512994 5.144989 6.575634 12.902645 5.681701 29 C 6.205615 5.586349 7.250274 13.992596 6.348105 30 C 5.942978 5.470935 6.726327 13.857182 6.242940 31 C 4.932471 4.909236 5.397569 12.630253 5.463984 32 H 2.103703 2.155118 6.429815 9.782201 1.081537 33 H 3.243325 2.150552 6.221544 12.375277 3.154110 34 H 3.270201 5.087245 1.954251 8.204617 4.429694 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966148 8.982568 3.356990 7.734671 8.265119 37 H 7.009060 9.209200 4.088598 5.644768 8.216695 38 H 8.195352 10.431558 5.852866 3.500014 9.247360 39 H 6.681942 8.779719 4.903549 3.502790 7.571385 40 H 5.172336 7.298747 2.534115 5.656678 6.287470 41 H 4.221286 4.643919 4.975531 10.783243 4.646837 42 H 7.152418 6.312783 8.322781 14.995431 7.172993 43 H 6.736692 6.127676 7.483176 14.766128 7.004484 44 H 3.278736 3.966131 4.104396 11.020947 4.132824 45 H 2.539649 4.197039 2.790995 9.265636 3.765657 46 H 5.690363 7.051179 3.015140 9.682788 6.739989 47 H 6.681298 7.987599 3.477835 10.572527 7.801080 48 H 6.127740 7.019336 4.198510 11.369312 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262426 4.824283 4.852709 3.934818 4.694614 18 C 6.737427 4.423525 4.307112 3.689463 4.369553 19 C 10.471489 9.019259 8.977433 8.952156 9.299531 20 C 7.462126 5.406465 5.321781 4.954216 5.503242 21 C 8.458862 6.461466 6.575983 6.172945 6.796044 22 C 9.344541 7.542134 7.644018 7.373053 7.914621 23 C 9.348778 7.728139 7.675825 7.572715 7.967664 24 C 8.456072 6.871781 6.635035 6.622061 6.903740 25 C 7.472630 5.669717 5.376681 5.257186 5.591324 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810517 3.608018 2.546940 3.642175 3.686192 28 C 4.474918 4.750457 3.823087 4.790052 4.677082 29 C 4.766639 5.111165 4.369164 5.147340 5.116645 30 C 4.411764 4.417394 3.863461 4.443554 4.656164 31 C 3.710774 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676035 7.694242 33 H 1.080529 2.873659 3.640805 4.918471 5.986396 34 H 4.443685 2.674912 1.936044 2.494859 3.099632 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175824 5.781129 5.910941 4.970479 5.692942 37 H 8.700703 6.621085 6.871630 6.341283 7.072392 38 H 10.182690 8.406583 8.607449 8.304113 8.891476 39 H 8.703139 7.320886 6.970025 7.094768 7.245151 40 H 6.919538 5.173814 4.654628 4.632269 4.823543 41 H 4.107883 3.851824 2.742156 3.884975 3.841846 42 H 5.597532 6.159039 5.452647 6.197343 6.078821 43 H 5.043445 5.094725 4.710407 5.115916 5.365950 44 H 2.724767 1.090506 2.194136 2.822683 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266422 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999553 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560915 4.957810 3.775700 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809146 27 C 4.901970 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654452 11.548424 7.812372 32 H 6.823035 8.020022 7.143339 9.025050 7.251394 33 H 5.772633 7.666694 7.278349 11.380769 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849330 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686371 9.917586 44 H 3.393920 5.164933 5.034882 9.926250 6.159570 45 H 2.577629 3.965349 3.575769 8.174437 4.520938 46 H 2.783328 4.825950 4.219037 8.617609 5.117539 47 H 2.696794 4.495067 4.407391 9.461120 5.596140 48 H 3.447936 5.727173 5.426950 10.282573 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090744 9.134303 9.087119 7.969693 6.755735 27 C 8.762823 9.673840 9.427545 8.197092 7.108379 28 C 10.147692 11.059964 10.790501 9.538678 8.473266 29 C 10.909471 11.921250 11.778239 10.581028 9.434397 30 C 10.386915 11.498030 11.517632 10.414939 9.179884 31 C 9.029327 10.163211 10.242914 9.191861 7.925916 32 H 8.044384 8.501767 8.226142 7.444665 6.926599 33 H 9.171549 10.142426 10.207438 9.301062 8.237802 34 H 5.156018 6.048682 5.889376 4.761523 3.569454 35 H 6.827992 8.099902 8.429691 7.566379 6.188234 36 H 2.935343 4.260009 5.289002 5.300783 4.301856 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987477 12.816038 11.598436 10.473252 43 H 11.113293 12.276667 12.379610 11.322996 10.055220 44 H 7.136112 8.296091 8.605132 7.817181 6.576782 45 H 5.475704 6.574945 6.865553 6.132280 4.939225 46 H 6.475648 7.465755 7.348880 6.189778 4.957771 47 H 6.793453 7.952833 8.114309 7.149314 5.835357 48 H 7.861137 8.967513 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660095 5.658328 6.479963 7.237075 7.239350 33 H 3.229457 3.776291 4.193457 4.175931 3.676914 34 H 3.210887 3.627952 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016805 5.076682 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397424 9.209590 10.580889 11.229433 10.583127 38 H 10.114378 10.699516 12.087870 12.919693 12.450242 39 H 8.187039 8.230276 9.519057 10.653910 10.629281 40 H 5.932211 6.168506 7.511480 8.522094 8.359751 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014589 4.956434 5.015585 4.076528 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458631 5.240267 47 H 4.027752 4.748735 5.659798 5.981433 5.425774 48 H 2.688131 3.215958 3.950522 4.257808 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498887 0.000000 33 H 3.163587 4.168755 0.000000 34 H 4.453513 5.059553 5.025347 0.000000 35 H 2.850639 7.157395 4.812723 3.496328 0.000000 36 H 7.894546 8.824491 8.582958 5.266666 5.222692 37 H 9.203228 8.505271 9.345927 5.688774 6.844146 38 H 11.099580 9.264267 10.982298 7.073681 8.968811 39 H 9.482290 7.487148 9.576198 5.039420 8.101454 40 H 7.164305 6.544643 7.650311 2.775541 5.646181 41 H 3.373454 5.329214 4.336192 3.191405 4.540329 42 H 3.394393 8.017653 4.940620 6.955407 6.083197 43 H 2.138518 8.022185 4.160930 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654265 2.569330 45 H 4.122823 4.618257 3.791358 2.566089 3.037010 46 H 4.264660 7.483679 6.335301 2.682051 3.066776 47 H 4.447868 8.650115 6.896281 3.908428 2.516517 48 H 3.083905 7.940406 5.817870 3.772997 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311052 0.000000 38 H 4.717472 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775844 4.305088 4.962598 2.472445 0.000000 41 H 8.262928 8.879423 10.166683 7.390368 5.486551 42 H 11.135700 12.311830 13.991261 11.630505 9.540980 43 H 9.762366 11.226457 13.197565 11.589929 9.277264 44 H 6.055166 7.154872 9.107175 8.325654 6.127651 45 H 4.870401 5.587647 7.397845 6.693701 4.615808 46 H 5.836237 6.909137 8.489002 6.415756 4.083472 47 H 5.385156 6.976345 8.878913 7.569364 5.185181 48 H 6.721874 8.138894 9.954753 8.123801 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501528 6.016091 4.552075 0.000000 45 H 4.589038 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411483 6.072202 4.786532 4.434698 47 H 4.920851 6.893772 6.002638 4.923269 4.845971 48 H 3.580978 5.152656 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645610254 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.chk" B after Tr= -0.000002 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1369 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3692 3691. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 3 cycles NFock= 3 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 0.000000059 0.000001559 0.000000838 2 9 0.000000410 0.000001606 0.000001020 3 9 -0.000001194 -0.000000208 -0.000000449 4 8 -0.000000375 -0.000000271 -0.000000195 5 7 0.000001291 -0.000000365 0.000000157 6 7 0.000001418 -0.000001014 -0.000000090 7 7 0.000001914 -0.000001097 -0.000000101 8 7 -0.000000317 0.000000332 0.000000057 9 7 -0.000000352 -0.000002803 -0.000001636 10 6 0.000001725 -0.000001443 -0.000000249 11 6 0.000001656 -0.000000324 0.000000237 12 6 0.000000918 0.000000243 0.000000454 13 6 -0.000000049 0.000000381 0.000000209 14 6 -0.000000450 0.000001028 0.000000441 15 6 -0.000001297 0.000001164 0.000000273 16 6 -0.000000193 0.000000893 0.000000404 17 6 0.000000103 0.000000928 0.000000553 18 6 -0.000000091 0.000000227 0.000000053 19 6 -0.000000325 -0.000002263 -0.000001346 20 6 -0.000000163 -0.000000392 -0.000000236 21 6 0.000000186 -0.000000443 -0.000000188 22 6 0.000000133 -0.000001086 -0.000000514 23 6 -0.000000275 -0.000001636 -0.000000981 24 6 -0.000000588 -0.000001580 -0.000001064 25 6 -0.000000575 -0.000000943 -0.000000712 26 6 -0.000000212 0.000000531 0.000000218 27 6 -0.000000686 0.000000125 -0.000000079 28 6 -0.000000672 0.000000213 -0.000000127 29 6 -0.000000572 0.000000821 0.000000297 30 6 -0.000000178 0.000001328 0.000000692 31 6 0.000000087 0.000001156 0.000000719 32 1 0.000001953 -0.000002019 -0.000000531 33 1 0.000001601 0.000000045 0.000000508 34 1 -0.000000313 -0.000000243 -0.000000324 35 1 -0.000000125 0.000001520 0.000000804 36 1 0.000000248 0.000001056 0.000000674 37 1 0.000000524 -0.000000046 0.000000109 38 1 0.000000424 -0.000001141 -0.000000522 39 1 -0.000000952 -0.000001980 -0.000001367 40 1 -0.000000855 -0.000000880 -0.000000730 41 1 -0.000000803 -0.000000385 -0.000000451 42 1 -0.000000669 0.000000939 0.000000299 43 1 0.000000061 0.000001784 0.000001001 44 1 0.000001193 0.000000766 0.000000764 45 1 0.000001030 0.000000204 0.000000403 46 1 -0.000001610 0.000000711 -0.000000092 47 1 -0.000001575 0.000001641 0.000000443 48 1 -0.000001467 0.000001359 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002803 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000022 Search for a local minimum. Step number 41 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 24 27 29 30 31 34 36 38 40 41 DE= 1.43D-10 DEPred=-1.56D-12 R=-9.15D+01 Trust test=-9.15D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00132 0.00188 0.00240 0.00266 0.00601 Eigenvalues --- 0.00845 0.00928 0.00996 0.01238 0.01552 Eigenvalues --- 0.01736 0.01758 0.01864 0.01954 0.02023 Eigenvalues --- 0.02043 0.02083 0.02099 0.02104 0.02119 Eigenvalues --- 0.02152 0.02154 0.02162 0.02177 0.02189 Eigenvalues --- 0.02200 0.02211 0.02224 0.02297 0.02322 Eigenvalues --- 0.02425 0.03083 0.03607 0.04178 0.04261 Eigenvalues --- 0.04541 0.05118 0.05201 0.05367 0.05525 Eigenvalues --- 0.05751 0.06468 0.06587 0.06927 0.07142 Eigenvalues --- 0.07618 0.08344 0.09421 0.10824 0.11820 Eigenvalues --- 0.12587 0.12953 0.14712 0.14751 0.15565 Eigenvalues --- 0.15916 0.15965 0.15973 0.16000 0.16014 Eigenvalues --- 0.16032 0.16080 0.16118 0.17063 0.17224 Eigenvalues --- 0.18001 0.19197 0.19908 0.20272 0.21455 Eigenvalues --- 0.22052 0.22306 0.22647 0.23415 0.23505 Eigenvalues --- 0.23899 0.24292 0.24342 0.24802 0.24914 Eigenvalues --- 0.25035 0.25052 0.25378 0.25764 0.26452 Eigenvalues --- 0.27113 0.27819 0.28524 0.29636 0.30704 Eigenvalues --- 0.30759 0.32092 0.33611 0.33991 0.34345 Eigenvalues --- 0.34545 0.34623 0.34700 0.34792 0.35264 Eigenvalues --- 0.35366 0.35405 0.35433 0.35464 0.35554 Eigenvalues --- 0.35625 0.35719 0.35982 0.36287 0.36418 Eigenvalues --- 0.37750 0.38385 0.39811 0.41344 0.42134 Eigenvalues --- 0.43028 0.43800 0.44175 0.44793 0.45143 Eigenvalues --- 0.45807 0.46434 0.46691 0.47132 0.47710 Eigenvalues --- 0.48244 0.49139 0.49421 0.50437 0.51732 Eigenvalues --- 0.52135 0.53310 0.55017 0.57975 0.61528 Eigenvalues --- 0.68388 0.95230 1.26185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.66758555D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.22685 0.09500 0.33508 0.12213 0.22094 Iteration 1 RMS(Cart)= 0.00000105 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31311 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74759 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.95362 0.00000 0.00000 0.00000 0.00000 2.95362 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R21 2.97927 0.00000 0.00000 0.00000 0.00000 2.97927 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91587 0.00000 0.00000 0.00000 0.00000 2.91587 R24 2.85513 0.00000 0.00000 0.00000 0.00000 2.85513 R25 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78505 0.00000 0.00000 0.00000 0.00000 2.78505 R32 2.70629 0.00000 0.00000 0.00000 0.00000 2.70629 R33 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R34 2.65692 0.00000 0.00000 0.00000 0.00000 2.65692 R35 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R36 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R37 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R38 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R39 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R40 2.62479 0.00000 0.00000 0.00000 0.00000 2.62479 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R43 2.64472 0.00000 0.00000 0.00000 0.00000 2.64472 R44 2.64434 0.00000 0.00000 0.00000 0.00000 2.64434 R45 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62451 0.00000 0.00000 0.00000 0.00000 2.62451 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R50 2.62298 0.00000 0.00000 0.00000 0.00000 2.62298 R51 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A1 1.55904 0.00000 0.00000 0.00000 0.00000 1.55904 A2 1.86217 0.00000 0.00000 0.00000 0.00000 1.86217 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A5 2.26186 0.00000 0.00000 0.00000 0.00000 2.26186 A6 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A7 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A8 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A11 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A12 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A13 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97741 0.00000 0.00000 0.00000 0.00000 1.97741 A16 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A26 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.94970 0.00000 0.00000 0.00000 0.00000 1.94970 A28 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A29 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A31 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A32 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A33 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A34 1.92427 0.00000 0.00000 0.00000 0.00000 1.92427 A35 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A36 1.89587 0.00000 0.00000 0.00000 0.00000 1.89587 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A39 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A40 2.13950 0.00000 0.00000 0.00000 0.00000 2.13950 A41 2.16332 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0.00000 0.00000 0.00000 -1.05681 D52 -2.10551 0.00000 0.00000 0.00000 0.00000 -2.10551 D53 1.04890 0.00000 0.00000 0.00000 0.00000 1.04890 D54 1.00987 0.00000 0.00000 0.00000 0.00000 1.00987 D55 3.10433 0.00000 0.00000 0.00000 0.00000 3.10433 D56 -1.08975 0.00000 0.00000 0.00000 0.00000 -1.08975 D57 -1.13977 0.00000 0.00000 0.00000 0.00000 -1.13977 D58 0.95469 0.00000 0.00000 0.00000 0.00000 0.95469 D59 3.04379 0.00000 0.00000 0.00000 0.00000 3.04379 D60 3.08366 0.00000 0.00000 0.00000 0.00000 3.08365 D61 -1.10507 0.00000 0.00000 0.00000 0.00000 -1.10507 D62 0.98403 0.00000 0.00000 0.00000 0.00000 0.98403 D63 2.35921 0.00000 0.00000 0.00000 0.00000 2.35921 D64 -0.81308 0.00000 0.00000 0.00000 0.00000 -0.81308 D65 -1.76547 0.00000 0.00000 0.00000 0.00000 -1.76547 D66 1.34542 0.00000 0.00000 0.00000 0.00000 1.34542 D67 0.30016 0.00000 0.00000 0.00000 0.00000 0.30016 D68 -2.87213 0.00000 0.00000 0.00000 0.00000 -2.87213 D69 -0.01178 0.00000 0.00000 0.00000 0.00000 -0.01178 D70 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D71 3.10595 0.00000 0.00000 0.00000 0.00000 3.10595 D72 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D73 2.88321 0.00000 0.00000 0.00000 0.00000 2.88321 D74 -0.26050 0.00000 0.00000 0.00000 0.00000 -0.26050 D75 -0.27255 0.00000 0.00000 0.00000 0.00000 -0.27255 D76 2.86692 0.00000 0.00000 0.00000 0.00000 2.86692 D77 3.12993 0.00000 0.00000 0.00000 0.00000 3.12993 D78 -0.02946 0.00000 0.00000 0.00000 0.00000 -0.02946 D79 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D80 3.11423 0.00000 0.00000 0.00000 0.00000 3.11423 D81 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D84 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D85 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D86 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D87 -3.11803 0.00000 0.00000 0.00000 0.00000 -3.11803 D88 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D89 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D93 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D94 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D95 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D100 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D101 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D102 0.01163 0.00000 0.00000 0.00000 0.00000 0.01163 D103 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D104 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D105 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 D106 3.13006 0.00000 0.00000 0.00000 0.00000 3.13006 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D110 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D111 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D112 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D113 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D114 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D115 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D116 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D120 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D122 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D123 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.356329D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7532 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7269 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3643 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3524 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4133 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9781 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3618 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3512 -DE/DX = 0.0 ! ! R9 R(5,12) 1.454 -DE/DX = 0.0 ! ! R10 R(6,10) 1.325 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3253 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3059 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3863 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1642 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.563 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5766 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0921 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4738 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4321 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4067 -DE/DX = 0.0 ! ! R34 R(20,25) 1.406 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4062 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4051 -DE/DX = 0.0 ! ! R40 R(24,25) 1.389 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3995 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3993 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3892 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3888 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.388 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3264 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6947 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4031 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9915 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5952 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3937 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3539 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6084 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2333 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5662 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.199 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6159 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9496 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4316 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.297 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.5167 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4065 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2897 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5467 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6215 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8418 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1969 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1232 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2521 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8887 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5163 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7099 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.85 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7748 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4672 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7391 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1989 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3621 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2523 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7005 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6255 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6305 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2049 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4458 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5843 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9493 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6607 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5483 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7772 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9541 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6273 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4142 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2084 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1087 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6828 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9219 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2009 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8695 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8645 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2434 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8901 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0681 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1775 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7542 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8822 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8841 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2335 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8923 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3639 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.742 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.577 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5973 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8219 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9875 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7561 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2564 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.516 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8831 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6009 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0771 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3921 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5309 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2138 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5103 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2759 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2276 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4735 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2988 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9654 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0449 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0502 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4597 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3521 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4105 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.3823 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.0317 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.3027 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0266 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.9745 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0734 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4974 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.903 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6731 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.5512 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.603 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.8814 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.161 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.6849 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -149.4064 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.028 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5884 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0703 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6227 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0834 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4826 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4396 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8241 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7287 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9861 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.4831 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4677 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.124 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.3431 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6724 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.7359 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.1507 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8339 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2421 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6919 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.685 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9177 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.54 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0831 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1495 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.5128 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8897 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8777 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5699 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8356 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.7149 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5508 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.637 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0973 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.8614 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8651 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4382 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3041 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6996 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3963 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6804 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3159 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3808 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1728 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5863 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1542 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0867 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.198 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5611 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6752 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9031 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9578 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2701 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.1958 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.9258 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.616 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.2625 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.332 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6878 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5481 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.432 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5046 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0134 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3769 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.895 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3434 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8287 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.65 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8352 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8655 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0395 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3784 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4475 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9662 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1582 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.208 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.984 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.004 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5203 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8033 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.287 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3155 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6663 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0087 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9732 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5476 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3394 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8392 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0478 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.976 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0349 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0058 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9834 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.971 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0127 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0399 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9764 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0014 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9629 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9849 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0536 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8456 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0432 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.192 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976404 6.704888 2 9 0 -1.998123 10.821441 2.785466 3 9 0 2.381736 9.348635 -0.089180 4 8 0 1.104265 8.428610 4.462837 5 7 0 1.121936 11.240801 5.080625 6 7 0 2.155395 10.965573 5.923610 7 7 0 2.676547 12.712260 4.569642 8 7 0 -0.489609 7.369603 6.503790 9 7 0 3.757923 4.170108 12.011511 10 6 0 3.055923 11.872885 5.575221 11 6 0 1.455811 12.281269 4.285903 12 6 0 -0.097133 10.448865 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336973 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190707 7.267740 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654559 11.298446 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124832 6.330149 10.085738 22 6 0 0.804520 5.751598 10.938698 23 6 0 2.012197 5.249858 10.421810 24 6 0 2.271004 5.338293 9.043602 25 6 0 1.332043 5.916233 8.198855 26 6 0 0.076117 9.648584 2.709578 27 6 0 1.189976 9.288131 1.942723 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497452 0.013480 30 6 0 -0.793646 10.864815 0.764929 31 6 0 -0.893424 10.438828 2.082191 32 1 0 4.016592 11.935438 6.068095 33 1 0 0.789573 12.687255 3.538343 34 1 0 0.936869 7.991209 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741371 7.061548 8.974427 37 1 0 -1.041055 6.731776 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201749 4.952283 8.642771 40 1 0 1.530550 5.976206 7.135568 41 1 0 1.968655 8.678255 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584655 11.474669 0.343658 44 1 0 -0.933950 11.091981 4.832703 45 1 0 -0.231247 10.124613 6.139340 46 1 0 -0.487765 6.482624 3.622066 47 1 0 -2.262394 6.503897 3.639682 48 1 0 -1.380279 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261928 4.816559 0.000000 5 N 5.486736 3.895945 5.647501 2.879304 0.000000 6 N 5.991462 5.207728 6.230519 3.110452 1.361768 7 N 7.678665 5.348927 5.753738 4.564333 2.200707 8 N 2.569224 5.293084 7.458448 2.797752 4.428166 9 N 9.381965 12.747243 13.233962 9.064172 10.245990 10 C 7.270993 5.867849 6.237933 4.112104 2.093910 11 C 6.636440 4.038821 5.347806 3.872709 1.351159 12 C 4.118895 3.023735 5.861531 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957715 4.301297 17 C 1.726942 6.370198 9.580704 5.020695 5.973941 18 C 2.557611 6.386380 8.836417 4.117733 5.398412 19 C 8.220743 11.629217 12.331463 8.029366 9.245311 20 C 4.001896 7.674382 9.540218 4.795340 6.114993 21 C 4.720283 8.773534 10.905186 6.126274 7.121804 22 C 6.097756 10.001665 11.706424 7.013772 8.034246 23 C 6.793524 10.268347 11.287933 6.814555 8.075408 24 C 6.323102 9.351718 9.975109 5.647543 7.201746 25 C 5.005298 8.028440 9.031874 4.507965 6.174020 26 C 5.299672 2.384077 3.638529 2.370516 3.041506 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089650 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364312 4.077995 3.701246 3.700736 32 H 8.062521 6.942149 6.875779 4.832840 3.136343 33 H 6.812781 3.437926 5.180761 4.369185 2.140404 34 H 4.152169 4.801639 5.762416 0.978060 3.263757 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083767 6.895868 37 H 4.442756 8.787770 11.436328 6.631998 7.377555 38 H 6.792282 10.865239 12.757025 8.036742 8.886449 39 H 7.147756 9.787426 9.810571 5.827189 7.520636 40 H 4.951122 7.406161 8.018402 3.652327 5.666191 41 H 6.607674 4.526859 2.592317 2.268258 3.817517 42 H 8.907268 4.516967 2.602337 6.012439 6.151880 43 H 7.392198 2.561267 4.521021 5.785880 5.460695 44 H 4.170152 2.323109 6.185302 3.374117 2.076122 45 H 3.532631 3.854334 6.798844 2.733255 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475040 4.409162 6.600370 3.964404 5.997355 48 H 4.625617 3.487860 4.910293 3.385386 5.302237 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501517 6.504572 0.000000 9 N 9.263313 11.380648 7.655931 0.000000 10 C 1.324968 1.363696 5.806254 10.062376 0.000000 11 C 2.214172 1.325314 5.729585 11.435719 2.095108 12 C 2.451002 3.620112 3.403878 10.097223 3.491224 13 C 3.321152 4.460531 2.999589 10.062006 4.327562 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783759 7.005030 3.189374 10.402005 6.843825 16 C 4.757140 6.482427 1.305858 8.919490 6.035319 17 C 6.096260 8.097964 2.313730 7.779881 7.412988 18 C 5.312416 7.441521 1.386330 6.880869 6.624986 19 C 8.330091 10.502036 6.509034 1.164156 9.212274 20 C 5.705963 7.953071 2.472657 5.407167 6.940535 21 C 6.633995 8.888553 3.747516 4.842537 7.822013 22 C 7.359449 9.618740 4.895009 3.517759 8.444279 23 C 7.274867 9.506665 5.109132 2.596261 8.273045 24 C 6.435370 8.634592 4.265893 3.519101 7.439534 25 C 5.599150 7.820797 2.881656 4.844605 6.733270 26 C 4.048193 4.428113 4.462045 11.405936 4.694537 27 C 4.426433 4.564565 5.225427 11.583134 4.832986 28 C 5.512994 5.144989 6.575634 12.902645 5.681701 29 C 6.205615 5.586349 7.250274 13.992596 6.348105 30 C 5.942978 5.470935 6.726327 13.857182 6.242940 31 C 4.932471 4.909236 5.397569 12.630253 5.463984 32 H 2.103703 2.155118 6.429815 9.782201 1.081537 33 H 3.243325 2.150552 6.221544 12.375277 3.154110 34 H 3.270201 5.087245 1.954251 8.204617 4.429694 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966148 8.982568 3.356990 7.734671 8.265119 37 H 7.009060 9.209200 4.088598 5.644768 8.216695 38 H 8.195352 10.431558 5.852866 3.500014 9.247360 39 H 6.681942 8.779719 4.903549 3.502790 7.571385 40 H 5.172336 7.298747 2.534115 5.656678 6.287470 41 H 4.221286 4.643919 4.975531 10.783243 4.646837 42 H 7.152418 6.312783 8.322781 14.995431 7.172993 43 H 6.736692 6.127676 7.483176 14.766128 7.004484 44 H 3.278736 3.966131 4.104396 11.020947 4.132824 45 H 2.539649 4.197039 2.790995 9.265636 3.765657 46 H 5.690363 7.051179 3.015140 9.682788 6.739989 47 H 6.681298 7.987599 3.477835 10.572527 7.801080 48 H 6.127740 7.019336 4.198510 11.369312 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262426 4.824283 4.852709 3.934818 4.694614 18 C 6.737427 4.423525 4.307112 3.689463 4.369553 19 C 10.471489 9.019259 8.977433 8.952156 9.299531 20 C 7.462126 5.406465 5.321781 4.954216 5.503242 21 C 8.458862 6.461466 6.575983 6.172945 6.796044 22 C 9.344541 7.542134 7.644018 7.373053 7.914621 23 C 9.348778 7.728139 7.675825 7.572715 7.967664 24 C 8.456072 6.871781 6.635035 6.622061 6.903740 25 C 7.472630 5.669717 5.376681 5.257186 5.591324 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810517 3.608018 2.546940 3.642175 3.686192 28 C 4.474918 4.750457 3.823087 4.790052 4.677082 29 C 4.766639 5.111165 4.369164 5.147340 5.116645 30 C 4.411764 4.417394 3.863461 4.443554 4.656164 31 C 3.710774 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676035 7.694242 33 H 1.080529 2.873659 3.640805 4.918471 5.986396 34 H 4.443685 2.674912 1.936044 2.494859 3.099632 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175824 5.781129 5.910941 4.970479 5.692942 37 H 8.700703 6.621085 6.871630 6.341283 7.072392 38 H 10.182690 8.406583 8.607449 8.304113 8.891476 39 H 8.703139 7.320886 6.970025 7.094768 7.245151 40 H 6.919538 5.173814 4.654628 4.632269 4.823543 41 H 4.107883 3.851824 2.742156 3.884975 3.841846 42 H 5.597532 6.159039 5.452647 6.197343 6.078821 43 H 5.043445 5.094725 4.710407 5.115916 5.365950 44 H 2.724767 1.090506 2.194136 2.822683 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266422 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999553 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560915 4.957810 3.775700 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809146 27 C 4.901970 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654452 11.548424 7.812372 32 H 6.823035 8.020022 7.143339 9.025050 7.251394 33 H 5.772633 7.666694 7.278349 11.380769 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849330 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686371 9.917586 44 H 3.393920 5.164933 5.034882 9.926250 6.159570 45 H 2.577629 3.965349 3.575769 8.174437 4.520938 46 H 2.783328 4.825950 4.219037 8.617609 5.117539 47 H 2.696794 4.495067 4.407391 9.461120 5.596140 48 H 3.447936 5.727173 5.426950 10.282573 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090744 9.134303 9.087119 7.969693 6.755735 27 C 8.762823 9.673840 9.427545 8.197092 7.108379 28 C 10.147692 11.059964 10.790501 9.538678 8.473266 29 C 10.909471 11.921250 11.778239 10.581028 9.434397 30 C 10.386915 11.498030 11.517632 10.414939 9.179884 31 C 9.029327 10.163211 10.242914 9.191861 7.925916 32 H 8.044384 8.501767 8.226142 7.444665 6.926599 33 H 9.171549 10.142426 10.207438 9.301062 8.237802 34 H 5.156018 6.048682 5.889376 4.761523 3.569454 35 H 6.827992 8.099902 8.429691 7.566379 6.188234 36 H 2.935343 4.260009 5.289002 5.300783 4.301856 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987477 12.816038 11.598436 10.473252 43 H 11.113293 12.276667 12.379610 11.322996 10.055220 44 H 7.136112 8.296091 8.605132 7.817181 6.576782 45 H 5.475704 6.574945 6.865553 6.132280 4.939225 46 H 6.475648 7.465755 7.348880 6.189778 4.957771 47 H 6.793453 7.952833 8.114309 7.149314 5.835357 48 H 7.861137 8.967513 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660095 5.658328 6.479963 7.237075 7.239350 33 H 3.229457 3.776291 4.193457 4.175931 3.676914 34 H 3.210887 3.627952 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016805 5.076682 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397424 9.209590 10.580889 11.229433 10.583127 38 H 10.114378 10.699516 12.087870 12.919693 12.450242 39 H 8.187039 8.230276 9.519057 10.653910 10.629281 40 H 5.932211 6.168506 7.511480 8.522094 8.359751 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014589 4.956434 5.015585 4.076528 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458631 5.240267 47 H 4.027752 4.748735 5.659798 5.981433 5.425774 48 H 2.688131 3.215958 3.950522 4.257808 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498887 0.000000 33 H 3.163587 4.168755 0.000000 34 H 4.453513 5.059553 5.025347 0.000000 35 H 2.850639 7.157395 4.812723 3.496328 0.000000 36 H 7.894546 8.824491 8.582958 5.266666 5.222692 37 H 9.203228 8.505271 9.345927 5.688774 6.844146 38 H 11.099580 9.264267 10.982298 7.073681 8.968811 39 H 9.482290 7.487148 9.576198 5.039420 8.101454 40 H 7.164305 6.544643 7.650311 2.775541 5.646181 41 H 3.373454 5.329214 4.336192 3.191405 4.540329 42 H 3.394393 8.017653 4.940620 6.955407 6.083197 43 H 2.138518 8.022185 4.160930 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654265 2.569330 45 H 4.122823 4.618257 3.791358 2.566089 3.037010 46 H 4.264660 7.483679 6.335301 2.682051 3.066776 47 H 4.447868 8.650115 6.896281 3.908428 2.516517 48 H 3.083905 7.940406 5.817870 3.772997 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311052 0.000000 38 H 4.717472 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775844 4.305088 4.962598 2.472445 0.000000 41 H 8.262928 8.879423 10.166683 7.390368 5.486551 42 H 11.135700 12.311830 13.991261 11.630505 9.540980 43 H 9.762366 11.226457 13.197565 11.589929 9.277264 44 H 6.055166 7.154872 9.107175 8.325654 6.127651 45 H 4.870401 5.587647 7.397845 6.693701 4.615808 46 H 5.836237 6.909137 8.489002 6.415756 4.083472 47 H 5.385156 6.976345 8.878913 7.569364 5.185181 48 H 6.721874 8.138894 9.954753 8.123801 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501528 6.016091 4.552075 0.000000 45 H 4.589038 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411483 6.072202 4.786532 4.434698 47 H 4.920851 6.893772 6.002638 4.923269 4.845971 48 H 3.580978 5.152656 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93358 -24.72399 -24.71097 -19.15196 -14.42594 Alpha occ. eigenvalues -- -14.36011 -14.35990 -14.34392 -14.32875 -10.28462 Alpha occ. eigenvalues -- -10.28035 -10.27751 -10.27563 -10.25545 -10.24778 Alpha occ. eigenvalues -- -10.24087 -10.24076 -10.24000 -10.23599 -10.23477 Alpha occ. eigenvalues -- -10.22821 -10.22445 -10.22150 -10.21936 -10.21866 Alpha occ. eigenvalues -- -10.21281 -10.21263 -10.21048 -10.20966 -10.20648 Alpha occ. eigenvalues -- -10.18789 -7.99477 -5.95859 -5.95494 -5.95213 Alpha occ. eigenvalues -- -1.23129 -1.22196 -1.07885 -1.03745 -0.98621 Alpha occ. eigenvalues -- -0.91501 -0.90602 -0.88181 -0.88019 -0.84609 Alpha occ. eigenvalues -- -0.82813 -0.81765 -0.80297 -0.78004 -0.76987 Alpha occ. eigenvalues -- -0.75950 -0.74333 -0.73542 -0.67742 -0.66459 Alpha occ. eigenvalues -- -0.64947 -0.63550 -0.63107 -0.62626 -0.60838 Alpha occ. eigenvalues -- -0.59731 -0.59480 -0.56527 -0.56334 -0.54647 Alpha occ. eigenvalues -- -0.53955 -0.53642 -0.52498 -0.51725 -0.50091 Alpha occ. eigenvalues -- -0.49116 -0.48294 -0.47956 -0.47381 -0.46520 Alpha occ. eigenvalues -- -0.46392 -0.46207 -0.45299 -0.44583 -0.44262 Alpha occ. eigenvalues -- -0.44039 -0.43678 -0.43242 -0.42877 -0.42634 Alpha occ. eigenvalues -- -0.41925 -0.41158 -0.40551 -0.40389 -0.38784 Alpha occ. eigenvalues -- -0.38573 -0.38199 -0.38060 -0.37431 -0.37059 Alpha occ. eigenvalues -- -0.36631 -0.35917 -0.35470 -0.35185 -0.34435 Alpha occ. eigenvalues -- -0.33786 -0.33274 -0.30563 -0.30198 -0.29168 Alpha occ. eigenvalues -- -0.28996 -0.28725 -0.28169 -0.27482 -0.26917 Alpha occ. eigenvalues -- -0.26182 -0.24681 -0.23664 Alpha virt. eigenvalues -- -0.06928 -0.03986 -0.02606 -0.02040 -0.00642 Alpha virt. eigenvalues -- 0.00258 0.00506 0.02733 0.02804 0.04982 Alpha virt. eigenvalues -- 0.07300 0.07983 0.09234 0.09679 0.09961 Alpha virt. eigenvalues -- 0.11190 0.11749 0.12451 0.12690 0.13331 Alpha virt. eigenvalues -- 0.14240 0.14296 0.14710 0.15028 0.15952 Alpha virt. eigenvalues -- 0.16107 0.16469 0.16967 0.17077 0.17239 Alpha virt. eigenvalues -- 0.17608 0.18586 0.18955 0.19705 0.20368 Alpha virt. eigenvalues -- 0.21644 0.22076 0.22251 0.22712 0.23770 Alpha virt. eigenvalues -- 0.24343 0.25092 0.25630 0.26216 0.26874 Alpha virt. eigenvalues -- 0.27942 0.29214 0.29435 0.30426 0.30894 Alpha virt. eigenvalues -- 0.31888 0.32300 0.33092 0.33937 0.35371 Alpha virt. eigenvalues -- 0.36031 0.37546 0.38109 0.38982 0.39519 Alpha virt. eigenvalues -- 0.41993 0.42337 0.43511 0.45618 0.46806 Alpha virt. eigenvalues -- 0.47763 0.48278 0.48929 0.49633 0.50213 Alpha virt. eigenvalues -- 0.50667 0.51576 0.51958 0.52118 0.52810 Alpha virt. eigenvalues -- 0.53539 0.53681 0.53961 0.54777 0.55008 Alpha virt. eigenvalues -- 0.55428 0.56011 0.56299 0.57027 0.57372 Alpha virt. eigenvalues -- 0.57602 0.57703 0.58000 0.58567 0.58874 Alpha virt. eigenvalues -- 0.59015 0.59508 0.59768 0.60722 0.61168 Alpha virt. eigenvalues -- 0.62104 0.62333 0.63369 0.64154 0.64382 Alpha virt. eigenvalues -- 0.64714 0.65057 0.65196 0.66185 0.66915 Alpha virt. eigenvalues -- 0.68608 0.69079 0.69496 0.70119 0.71249 Alpha virt. eigenvalues -- 0.71505 0.72472 0.72958 0.74132 0.75471 Alpha virt. eigenvalues -- 0.75908 0.76254 0.77133 0.77166 0.77490 Alpha virt. eigenvalues -- 0.78209 0.78370 0.78691 0.79114 0.80247 Alpha virt. eigenvalues -- 0.80583 0.80928 0.81130 0.81518 0.82690 Alpha virt. eigenvalues -- 0.82851 0.82911 0.83787 0.84305 0.85063 Alpha virt. eigenvalues -- 0.85300 0.85953 0.86404 0.86943 0.87256 Alpha virt. eigenvalues -- 0.87675 0.88070 0.88819 0.89280 0.90513 Alpha virt. eigenvalues -- 0.91196 0.91227 0.92556 0.93118 0.93279 Alpha virt. eigenvalues -- 0.94319 0.95163 0.95496 0.96799 0.97237 Alpha virt. eigenvalues -- 0.98974 0.99178 1.00265 1.00810 1.01309 Alpha virt. eigenvalues -- 1.01669 1.03612 1.05443 1.07939 1.08859 Alpha virt. eigenvalues -- 1.09101 1.09704 1.10260 1.10748 1.11917 Alpha virt. eigenvalues -- 1.12822 1.13741 1.15477 1.16031 1.16678 Alpha virt. eigenvalues -- 1.18285 1.19058 1.19536 1.19952 1.21271 Alpha virt. eigenvalues -- 1.21891 1.22554 1.23839 1.25925 1.26716 Alpha virt. eigenvalues -- 1.27129 1.27391 1.28204 1.29912 1.30894 Alpha virt. eigenvalues -- 1.32354 1.33133 1.33716 1.34509 1.35053 Alpha virt. eigenvalues -- 1.35787 1.36356 1.36797 1.37329 1.37600 Alpha virt. eigenvalues -- 1.37772 1.38731 1.39600 1.39739 1.41435 Alpha virt. eigenvalues -- 1.42346 1.42663 1.43283 1.44732 1.45871 Alpha virt. eigenvalues -- 1.46336 1.47469 1.48273 1.49643 1.49936 Alpha virt. eigenvalues -- 1.50198 1.51329 1.52251 1.52791 1.53541 Alpha virt. eigenvalues -- 1.54626 1.56245 1.58357 1.59507 1.61940 Alpha virt. eigenvalues -- 1.62888 1.65302 1.65603 1.67466 1.68689 Alpha virt. eigenvalues -- 1.69389 1.72138 1.73996 1.74198 1.75043 Alpha virt. eigenvalues -- 1.75743 1.76500 1.76800 1.78046 1.78724 Alpha virt. eigenvalues -- 1.79587 1.79764 1.80970 1.81357 1.82002 Alpha virt. eigenvalues -- 1.82326 1.83388 1.83591 1.84908 1.85630 Alpha virt. eigenvalues -- 1.86003 1.87136 1.87707 1.88688 1.89602 Alpha virt. eigenvalues -- 1.90719 1.91132 1.92005 1.92447 1.92516 Alpha virt. eigenvalues -- 1.93009 1.93185 1.93560 1.94150 1.95452 Alpha virt. eigenvalues -- 1.95637 1.95948 1.96374 1.97099 1.97492 Alpha virt. eigenvalues -- 1.99251 1.99887 2.01703 2.01775 2.04015 Alpha virt. eigenvalues -- 2.04307 2.05353 2.05786 2.05978 2.06965 Alpha virt. eigenvalues -- 2.08331 2.08640 2.09619 2.10358 2.10452 Alpha virt. eigenvalues -- 2.10800 2.12617 2.13456 2.14005 2.15287 Alpha virt. eigenvalues -- 2.15707 2.17224 2.19989 2.21207 2.21751 Alpha virt. eigenvalues -- 2.22334 2.23328 2.23461 2.25271 2.25628 Alpha virt. eigenvalues -- 2.26532 2.27308 2.28038 2.28488 2.28947 Alpha virt. eigenvalues -- 2.29596 2.31033 2.31397 2.31671 2.32506 Alpha virt. eigenvalues -- 2.33868 2.34305 2.35004 2.35427 2.36175 Alpha virt. eigenvalues -- 2.38219 2.38635 2.39468 2.39658 2.40013 Alpha virt. eigenvalues -- 2.40407 2.42432 2.43374 2.44145 2.45099 Alpha virt. eigenvalues -- 2.46457 2.47833 2.48173 2.48991 2.49343 Alpha virt. eigenvalues -- 2.49930 2.50464 2.50999 2.52451 2.53276 Alpha virt. eigenvalues -- 2.54637 2.56149 2.56794 2.57067 2.58177 Alpha virt. eigenvalues -- 2.58361 2.59119 2.60592 2.61244 2.62141 Alpha virt. eigenvalues -- 2.62572 2.63639 2.63897 2.64742 2.65207 Alpha virt. eigenvalues -- 2.65470 2.67468 2.67768 2.69114 2.69803 Alpha virt. eigenvalues -- 2.70632 2.71950 2.73453 2.74340 2.74584 Alpha virt. eigenvalues -- 2.76508 2.77224 2.78644 2.80198 2.81140 Alpha virt. eigenvalues -- 2.81888 2.82818 2.83365 2.85597 2.87138 Alpha virt. eigenvalues -- 2.88457 2.89814 2.90522 2.92383 2.92921 Alpha virt. eigenvalues -- 2.94813 2.96033 3.00836 3.02370 3.04436 Alpha virt. eigenvalues -- 3.04517 3.05199 3.06455 3.07372 3.11253 Alpha virt. eigenvalues -- 3.12902 3.16348 3.16923 3.18384 3.20264 Alpha virt. eigenvalues -- 3.21923 3.24353 3.25217 3.28413 3.32230 Alpha virt. eigenvalues -- 3.34995 3.35189 3.37482 3.38573 3.44698 Alpha virt. eigenvalues -- 3.45901 3.46632 3.47301 3.48549 3.50158 Alpha virt. eigenvalues -- 3.51149 3.55861 3.57633 3.75546 3.77681 Alpha virt. eigenvalues -- 3.81978 3.93812 4.01341 4.03899 4.04048 Alpha virt. eigenvalues -- 4.07745 4.09432 4.10883 4.13102 4.13789 Alpha virt. eigenvalues -- 4.16743 4.19862 4.22438 4.24413 4.29211 Alpha virt. eigenvalues -- 4.31737 4.36369 4.38167 4.41094 4.42229 Alpha virt. eigenvalues -- 4.43075 4.45310 4.50557 4.61614 4.62524 Alpha virt. eigenvalues -- 4.65932 4.73444 4.83343 4.89017 5.25351 Alpha virt. eigenvalues -- 5.71121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337275 -0.000061 0.000000 -0.000415 -0.000008 -0.000002 2 F -0.000061 9.102587 0.000000 0.000017 -0.000063 -0.000001 3 F 0.000000 0.000000 9.093337 0.000000 0.000000 0.000000 4 O -0.000415 0.000017 0.000000 8.234467 -0.002381 0.003415 5 N -0.000008 -0.000063 0.000000 -0.002381 6.671100 0.287329 6 N -0.000002 -0.000001 0.000000 0.003415 0.287329 6.794502 7 N 0.000000 0.000000 0.000000 -0.000027 -0.075317 -0.065564 8 N -0.080831 0.000000 0.000000 -0.017278 -0.000005 -0.000028 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109485 0.464472 11 C 0.000000 -0.000046 0.000000 0.000370 0.384387 -0.102433 12 C 0.001314 -0.006501 0.000000 -0.056620 0.254240 -0.049242 13 C 0.001220 0.001426 -0.000028 0.226990 -0.048030 -0.002058 14 C -0.054477 -0.007170 0.000000 -0.042051 0.003371 0.000016 15 C 0.000600 -0.000121 0.000000 -0.005620 -0.000078 0.000000 16 C 0.300574 0.000255 0.000000 -0.009596 0.000104 -0.000035 17 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0.000000 0.000000 0.000000 0.000000 0.556954 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.568297 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005834 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000073 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000148 -0.000694 0.000104 0.002983 -0.000249 2 F 0.000012 0.014873 0.000134 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003354 -0.002251 0.011391 0.000158 0.000021 5 N 0.000000 -0.032246 -0.032427 -0.000001 0.000001 0.000000 6 N 0.000000 0.003077 0.004657 0.000000 0.000000 0.000000 7 N 0.000000 0.000127 -0.000213 0.000000 0.000000 0.000000 8 N 0.000000 0.000172 0.002772 0.004445 -0.000337 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000236 0.000058 0.000000 0.000000 0.000000 11 C -0.000003 -0.001074 0.004185 0.000000 0.000000 0.000000 12 C 0.000005 0.358048 0.368405 0.000411 -0.000067 0.000063 13 C -0.000131 -0.029128 -0.032681 -0.006703 0.004332 -0.008253 14 C 0.000000 0.000937 -0.009665 -0.033445 -0.029080 -0.028379 15 C 0.000001 -0.000124 0.000050 0.382469 0.379231 0.378347 16 C 0.000000 0.000323 0.006449 -0.008576 -0.003161 0.005318 17 C 0.000000 0.000000 -0.000114 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000010 0.000546 0.000029 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006025 -0.008937 0.005235 -0.001748 0.000075 0.008022 27 C 0.000245 -0.000180 -0.000084 0.000471 0.000015 0.000314 28 C 0.003328 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031544 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361132 0.000194 0.000000 0.000004 0.000000 -0.000018 31 C -0.030697 0.000520 0.000130 0.000051 0.000072 0.001679 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001166 -0.000102 0.000000 0.000000 0.000000 34 H 0.000000 0.000028 0.002613 0.000094 -0.000050 -0.000036 35 H 0.000002 0.001039 0.000174 0.005077 -0.003245 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000073 0.000003 -0.000003 42 H -0.005834 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.566093 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.563376 -0.023142 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023142 0.555786 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.573142 -0.028532 -0.026778 47 H 0.000000 -0.000001 -0.000003 -0.028532 0.584938 -0.027853 48 H -0.000001 -0.000006 -0.000005 -0.026778 -0.027853 0.576330 Mulliken charges: 1 1 S 0.289094 2 F -0.303443 3 F -0.304308 4 O -0.593591 5 N -0.258489 6 N -0.294627 7 N -0.499656 8 N -0.520091 9 N -0.524851 10 C 0.209308 11 C 0.278598 12 C -0.068337 13 C 0.267893 14 C -0.123726 15 C -0.310109 16 C 0.090198 17 C -0.343228 18 C 0.267298 19 C 0.254162 20 C 0.101809 21 C -0.131393 22 C -0.090302 23 C 0.094305 24 C -0.086345 25 C -0.121160 26 C -0.001347 27 C -0.161402 28 C 0.354507 29 C -0.143130 30 C -0.137592 31 C 0.310853 32 H 0.127124 33 H 0.151753 34 H 0.337821 35 H 0.132134 36 H 0.169166 37 H 0.119200 38 H 0.131967 39 H 0.132010 40 H 0.127912 41 H 0.137693 42 H 0.129469 43 H 0.131357 44 H 0.147741 45 H 0.150262 46 H 0.128004 47 H 0.120657 48 H 0.124830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289094 2 F -0.303443 3 F -0.304308 4 O -0.255770 5 N -0.258489 6 N -0.294627 7 N -0.499656 8 N -0.520091 9 N -0.524851 10 C 0.336432 11 C 0.430352 12 C 0.229666 13 C 0.267893 14 C 0.008408 15 C 0.063382 16 C 0.090198 17 C -0.174062 18 C 0.267298 19 C 0.254162 20 C 0.101809 21 C -0.012193 22 C 0.041665 23 C 0.094305 24 C 0.045664 25 C 0.006752 26 C -0.001347 27 C -0.023709 28 C 0.354507 29 C -0.013662 30 C -0.006235 31 C 0.310853 Electronic spatial extent (au): = 100138.1530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7788 Y= 0.6389 Z= -2.9968 Tot= 11.2058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3301 YY= -194.9090 ZZ= -229.1248 XY= -87.5859 XZ= -82.1413 YZ= -6.0736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4579 YY= 12.8790 ZZ= -21.3369 XY= -87.5859 XZ= -82.1413 YZ= -6.0736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.1762 YYY= -5074.1427 ZZZ= -3848.7606 XYY= -914.6752 XXY= -1661.2027 XXZ= -1199.5752 XZZ= -926.2874 YZZ= -1535.7048 YYZ= -1189.4644 XYZ= -506.7651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.6379 YYYY= -93249.4413 ZZZZ= -58278.2751 XXXY= -2082.3919 XXXZ= -2695.5918 YYYX= -10833.5427 YYYZ= -26896.9919 ZZZX= -11639.9015 ZZZY= -23574.7939 XXYY= -15974.3734 XXZZ= -10759.6689 YYZZ= -21488.2830 XXYZ= -8348.0172 YYXZ= -4533.5478 ZZXY= -4937.6070 N-N= 3.103164561025D+03 E-N=-1.040715989235D+04 KE= 1.781553285738D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,-2.978034 0806,7.976404341,6.7048879312\F,-1.998122925,10.821441032,2.7854661468 \F,2.3817358149,9.3486347992,-0.0891797542\O,1.1042653248,8.428609889, 4.4628374302\N,1.1219364548,11.2408011487,5.0806253181\N,2.1553951448, 10.96557285,5.923610434\N,2.6765474334,12.7122597378,4.5696416653\N,-0 .4896085719,7.3696030414,6.5037903054\N,3.7579231325,4.1701076974,12.0 115109596\C,3.055922709,11.8728854523,5.5752214484\C,1.4558111793,12.2 812693849,4.2859033073\C,-0.097132803,10.4488651536,5.1071889648\C,-0. 0432967814,9.1996267082,4.169404923\C,-1.3464199862,8.3369734213,4.377 3556148\C,-1.3689810076,7.1042718363,3.4495461423\C,-1.4702969422,7.88 77727503,5.8145774986\C,-2.1907068316,7.2677399324,8.0687933774\C,-0.8 697259451,7.0173528957,7.7896133602\C,2.9755517003,4.6545587096,11.298 445594\C,0.1190466489,6.4174052903,8.7030836438\C,-0.1248316179,6.3301 49192,10.0857381476\C,0.8045202033,5.7515984628,10.9386976606\C,2.0121 966791,5.2498584827,10.4218101244\C,2.2710038682,5.33829292,9.04360203 31\C,1.3320427453,5.916233059,8.1988549072\C,0.0761166954,9.6485843632 ,2.7095777294\C,1.1899758305,9.2881305058,1.942723376\C,1.2925106976,9 .7138750878,0.6243856278\C,0.3221237903,10.4974516763,0.0134804414\C,- 0.7936459508,10.8648151317,0.7649288855\C,-0.8934242001,10.4388277613, 2.0821906791\H,4.0165918461,11.9354377414,6.0680945204\H,0.7895731978, 12.687254994,3.5383428805\H,0.9368685327,7.9912086937,5.3214755476\H,- 2.205931705,8.9690980683,4.1421328111\H,-2.7413714813,7.0615477781,8.9 744269839\H,-1.0410554107,6.7317758505,10.5045050649\H,0.6064110094,5. 6926050542,12.0031052652\H,3.2017487195,4.9522829342,8.642771065\H,1.5 305501156,5.9762055944,7.1355677604\H,1.968655353,8.678255205,2.380650 9863\H,0.4384891796,10.8092473239,-1.0179225166\H,-1.5846552793,11.474 668679,0.3436584528\H,-0.9339502082,11.0919809109,4.8327033267\H,-0.23 12473164,10.1246131335,6.1393400377\H,-0.4877649841,6.4826244554,3.622 0664602\H,-2.2623942658,6.5038974604,3.6396817453\H,-1.3802787119,7.41 03334095,2.4010436856\\Version=ES64L-G09RevD.01\HF=-1795.4414015\RMSD= 5.685e-09\RMSF=9.141e-07\Dipole=-4.240695,0.2513719,-1.1790175\Quadrup ole=6.2882313,9.5751949,-15.8634262,-65.1179576,-61.070073,-4.5155655\ PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 15 hours 41 minutes 50.4 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 12:25:58 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=20,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=20,98=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-16656.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9780340806,7.976404341,6.7048879312 F,0,-1.998122925,10.821441032,2.7854661468 F,0,2.3817358149,9.3486347992,-0.0891797542 O,0,1.1042653248,8.428609889,4.4628374302 N,0,1.1219364548,11.2408011487,5.0806253181 N,0,2.1553951448,10.96557285,5.923610434 N,0,2.6765474334,12.7122597378,4.5696416653 N,0,-0.4896085719,7.3696030414,6.5037903054 N,0,3.7579231325,4.1701076974,12.0115109596 C,0,3.055922709,11.8728854523,5.5752214484 C,0,1.4558111793,12.2812693849,4.2859033073 C,0,-0.097132803,10.4488651536,5.1071889648 C,0,-0.0432967814,9.1996267082,4.169404923 C,0,-1.3464199862,8.3369734213,4.3773556148 C,0,-1.3689810076,7.1042718363,3.4495461423 C,0,-1.4702969422,7.8877727503,5.8145774986 C,0,-2.1907068316,7.2677399324,8.0687933774 C,0,-0.8697259451,7.0173528957,7.7896133602 C,0,2.9755517003,4.6545587096,11.298445594 C,0,0.1190466489,6.4174052903,8.7030836438 C,0,-0.1248316179,6.330149192,10.0857381476 C,0,0.8045202033,5.7515984628,10.9386976606 C,0,2.0121966791,5.2498584827,10.4218101244 C,0,2.2710038682,5.33829292,9.0436020331 C,0,1.3320427453,5.916233059,8.1988549072 C,0,0.0761166954,9.6485843632,2.7095777294 C,0,1.1899758305,9.2881305058,1.942723376 C,0,1.2925106976,9.7138750878,0.6243856278 C,0,0.3221237903,10.4974516763,0.0134804414 C,0,-0.7936459508,10.8648151317,0.7649288855 C,0,-0.8934242001,10.4388277613,2.0821906791 H,0,4.0165918461,11.9354377414,6.0680945204 H,0,0.7895731978,12.687254994,3.5383428805 H,0,0.9368685327,7.9912086937,5.3214755476 H,0,-2.205931705,8.9690980683,4.1421328111 H,0,-2.7413714813,7.0615477781,8.9744269839 H,0,-1.0410554107,6.7317758505,10.5045050649 H,0,0.6064110094,5.6926050542,12.0031052652 H,0,3.2017487195,4.9522829342,8.642771065 H,0,1.5305501156,5.9762055944,7.1355677604 H,0,1.968655353,8.678255205,2.3806509863 H,0,0.4384891796,10.8092473239,-1.0179225166 H,0,-1.5846552793,11.474668679,0.3436584528 H,0,-0.9339502082,11.0919809109,4.8327033267 H,0,-0.2312473164,10.1246131335,6.1393400377 H,0,-0.4877649841,6.4826244554,3.6220664602 H,0,-2.2623942658,6.5038974604,3.6396817453 H,0,-1.3802787119,7.4103334095,2.4010436856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7532 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7269 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3643 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3524 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4133 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9781 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3618 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3512 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.454 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.325 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3253 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3059 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3863 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1642 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.563 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5766 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0921 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4738 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4321 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4067 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.406 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0845 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4062 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4051 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.389 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3995 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3993 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3892 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3888 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.388 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3264 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6947 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4031 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9915 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5952 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3937 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3539 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6084 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2333 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5662 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.199 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6159 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9496 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4316 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.297 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.5167 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4065 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.2897 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5467 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6215 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8418 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1969 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1232 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2521 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8887 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5163 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7099 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.85 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7748 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4672 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7391 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1989 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3621 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2523 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7005 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6255 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6305 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2049 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4458 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.5843 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.9493 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6607 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5483 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7772 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9541 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6273 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4142 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2084 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1087 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6828 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9219 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2009 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8695 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8645 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2434 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8901 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0681 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1775 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7542 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8822 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8841 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2335 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8923 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3639 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.742 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.577 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5973 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8219 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9875 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7561 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2564 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.516 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8831 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6009 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0771 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3921 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5309 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2138 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5103 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2759 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2276 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4735 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2988 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9654 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0449 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0502 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4597 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3521 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4105 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.3823 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -48.0317 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.3027 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0266 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.9745 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0734 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4974 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.903 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6731 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.5512 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 148.603 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.8814 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.161 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.6849 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -149.4064 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.028 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5884 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0703 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6227 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0834 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4826 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4396 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8241 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7287 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9861 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.4831 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.4677 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.124 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.3431 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.6724 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.7359 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.1507 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.8339 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.2421 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.6919 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.685 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.9177 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.54 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.0831 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.1495 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.5128 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.8897 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.8777 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.5699 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8356 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.7149 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5508 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.637 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.0973 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.8614 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.8651 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4382 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3041 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6996 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.3963 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.6804 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.3159 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3808 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1728 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.5863 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1542 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0867 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.198 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5611 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6752 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9031 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9578 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2701 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.1958 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.9258 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.616 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.2625 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.332 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.6878 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5481 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.432 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5046 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0134 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3769 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.895 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3434 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8287 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.65 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8352 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8655 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0395 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3784 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4475 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9662 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1582 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.208 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.984 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.004 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5203 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8033 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.287 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3155 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6663 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0087 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9732 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.5476 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3394 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8392 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0478 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.976 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0349 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0058 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9834 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.971 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0127 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0399 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9764 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0014 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9629 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9849 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0536 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8456 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0432 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.192 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9192 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 -2.978034 7.976404 6.704888 2 9 0 -1.998123 10.821441 2.785466 3 9 0 2.381736 9.348635 -0.089180 4 8 0 1.104265 8.428610 4.462837 5 7 0 1.121936 11.240801 5.080625 6 7 0 2.155395 10.965573 5.923610 7 7 0 2.676547 12.712260 4.569642 8 7 0 -0.489609 7.369603 6.503790 9 7 0 3.757923 4.170108 12.011511 10 6 0 3.055923 11.872885 5.575221 11 6 0 1.455811 12.281269 4.285903 12 6 0 -0.097133 10.448865 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336973 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190707 7.267740 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654559 11.298446 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124832 6.330149 10.085738 22 6 0 0.804520 5.751598 10.938698 23 6 0 2.012197 5.249858 10.421810 24 6 0 2.271004 5.338293 9.043602 25 6 0 1.332043 5.916233 8.198855 26 6 0 0.076117 9.648584 2.709578 27 6 0 1.189976 9.288131 1.942723 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497452 0.013480 30 6 0 -0.793646 10.864815 0.764929 31 6 0 -0.893424 10.438828 2.082191 32 1 0 4.016592 11.935438 6.068095 33 1 0 0.789573 12.687255 3.538343 34 1 0 0.936869 7.991209 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741371 7.061548 8.974427 37 1 0 -1.041055 6.731776 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201749 4.952283 8.642771 40 1 0 1.530550 5.976206 7.135568 41 1 0 1.968655 8.678255 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584655 11.474669 0.343658 44 1 0 -0.933950 11.091981 4.832703 45 1 0 -0.231247 10.124613 6.139340 46 1 0 -0.487765 6.482624 3.622066 47 1 0 -2.262394 6.503897 3.639682 48 1 0 -1.380279 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261928 4.816559 0.000000 5 N 5.486736 3.895945 5.647501 2.879304 0.000000 6 N 5.991462 5.207728 6.230519 3.110452 1.361768 7 N 7.678665 5.348927 5.753738 4.564333 2.200707 8 N 2.569224 5.293084 7.458448 2.797752 4.428166 9 N 9.381965 12.747243 13.233962 9.064172 10.245990 10 C 7.270993 5.867849 6.237933 4.112104 2.093910 11 C 6.636440 4.038821 5.347806 3.872709 1.351159 12 C 4.118895 3.023735 5.861531 2.437207 1.453959 13 C 4.066649 2.892562 4.902910 1.413318 2.520810 14 C 2.865237 3.021822 5.905298 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982881 5.096662 16 C 1.753220 4.249768 7.199071 2.957715 4.301297 17 C 1.726942 6.370198 9.580704 5.020695 5.973941 18 C 2.557611 6.386380 8.836417 4.117733 5.398412 19 C 8.220743 11.629217 12.331463 8.029366 9.245311 20 C 4.001896 7.674382 9.540218 4.795340 6.114993 21 C 4.720283 8.773534 10.905186 6.126274 7.121804 22 C 6.097756 10.001665 11.706424 7.013772 8.034246 23 C 6.793524 10.268347 11.287933 6.814555 8.075408 24 C 6.323102 9.351718 9.975109 5.647543 7.201746 25 C 5.005298 8.028440 9.031874 4.507965 6.174020 26 C 5.299672 2.384077 3.638529 2.370516 3.041506 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089650 1.352401 4.052290 4.713669 29 C 7.875383 3.629383 2.360576 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736672 31 C 5.637238 1.364312 4.077995 3.701246 3.700736 32 H 8.062521 6.942149 6.875779 4.832840 3.136343 33 H 6.812781 3.437926 5.180761 4.369185 2.140404 34 H 4.152169 4.801639 5.762416 0.978060 3.263757 35 H 2.854697 2.305407 6.252579 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083767 6.895868 37 H 4.442756 8.787770 11.436328 6.631998 7.377555 38 H 6.792282 10.865239 12.757025 8.036742 8.886449 39 H 7.147756 9.787426 9.810571 5.827189 7.520636 40 H 4.951122 7.406161 8.018402 3.652327 5.666191 41 H 6.607674 4.526859 2.592317 2.268258 3.817517 42 H 8.907268 4.516967 2.602337 6.012439 6.151880 43 H 7.392198 2.561267 4.521021 5.785880 5.460695 44 H 4.170152 2.323109 6.185302 3.374117 2.076122 45 H 3.532631 3.854334 6.798844 2.733255 2.048868 46 H 4.235163 4.669733 5.497399 2.651097 5.230562 47 H 3.475040 4.409162 6.600370 3.964404 5.997355 48 H 4.625617 3.487860 4.910293 3.385386 5.302237 6 7 8 9 10 6 N 0.000000 7 N 2.270627 0.000000 8 N 4.501517 6.504572 0.000000 9 N 9.263313 11.380648 7.655931 0.000000 10 C 1.324968 1.363696 5.806254 10.062376 0.000000 11 C 2.214172 1.325314 5.729585 11.435719 2.095108 12 C 2.451002 3.620112 3.403878 10.097223 3.491224 13 C 3.321152 4.460531 2.999589 10.062006 4.327562 14 C 4.643614 5.946795 2.488304 10.084514 5.772190 15 C 5.783759 7.005030 3.189374 10.402005 6.843825 16 C 4.757140 6.482427 1.305858 8.919490 6.035319 17 C 6.096260 8.097964 2.313730 7.779881 7.412988 18 C 5.312416 7.441521 1.386330 6.880869 6.624986 19 C 8.330091 10.502036 6.509034 1.164156 9.212274 20 C 5.705963 7.953071 2.472657 5.407167 6.940535 21 C 6.633995 8.888553 3.747516 4.842537 7.822013 22 C 7.359449 9.618740 4.895009 3.517759 8.444279 23 C 7.274867 9.506665 5.109132 2.596261 8.273045 24 C 6.435370 8.634592 4.265893 3.519101 7.439534 25 C 5.599150 7.820797 2.881656 4.844605 6.733270 26 C 4.048193 4.428113 4.462045 11.405936 4.694537 27 C 4.426433 4.564565 5.225427 11.583134 4.832986 28 C 5.512994 5.144989 6.575634 12.902645 5.681701 29 C 6.205615 5.586349 7.250274 13.992596 6.348105 30 C 5.942978 5.470935 6.726327 13.857182 6.242940 31 C 4.932471 4.909236 5.397569 12.630253 5.463984 32 H 2.103703 2.155118 6.429815 9.782201 1.081537 33 H 3.243325 2.150552 6.221544 12.375277 3.154110 34 H 3.270201 5.087245 1.954251 8.204617 4.429694 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966148 8.982568 3.356990 7.734671 8.265119 37 H 7.009060 9.209200 4.088598 5.644768 8.216695 38 H 8.195352 10.431558 5.852866 3.500014 9.247360 39 H 6.681942 8.779719 4.903549 3.502790 7.571385 40 H 5.172336 7.298747 2.534115 5.656678 6.287470 41 H 4.221286 4.643919 4.975531 10.783243 4.646837 42 H 7.152418 6.312783 8.322781 14.995431 7.172993 43 H 6.736692 6.127676 7.483176 14.766128 7.004484 44 H 3.278736 3.966131 4.104396 11.020947 4.132824 45 H 2.539649 4.197039 2.790995 9.265636 3.765657 46 H 5.690363 7.051179 3.015140 9.682788 6.739989 47 H 6.681298 7.987599 3.477835 10.572527 7.801080 48 H 6.127740 7.019336 4.198510 11.369312 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562989 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956530 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542417 1.510872 2.493494 17 C 7.262426 4.824283 4.852709 3.934818 4.694614 18 C 6.737427 4.423525 4.307112 3.689463 4.369553 19 C 10.471489 9.019259 8.977433 8.952156 9.299531 20 C 7.462126 5.406465 5.321781 4.954216 5.503242 21 C 8.458862 6.461466 6.575983 6.172945 6.796044 22 C 9.344541 7.542134 7.644018 7.373053 7.914621 23 C 9.348778 7.728139 7.675825 7.572715 7.967664 24 C 8.456072 6.871781 6.635035 6.622061 6.903740 25 C 7.472630 5.669717 5.376681 5.257186 5.591324 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810517 3.608018 2.546940 3.642175 3.686192 28 C 4.474918 4.750457 3.823087 4.790052 4.677082 29 C 4.766639 5.111165 4.369164 5.147340 5.116645 30 C 4.411764 4.417394 3.863461 4.443554 4.656164 31 C 3.710774 3.128066 2.571925 3.144961 3.635255 32 H 3.139013 4.478389 5.250941 6.676035 7.694242 33 H 1.080529 2.873659 3.640805 4.918471 5.986396 34 H 4.443685 2.674912 1.936044 2.494859 3.099632 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175824 5.781129 5.910941 4.970479 5.692942 37 H 8.700703 6.621085 6.871630 6.341283 7.072392 38 H 10.182690 8.406583 8.607449 8.304113 8.891476 39 H 8.703139 7.320886 6.970025 7.094768 7.245151 40 H 6.919538 5.173814 4.654628 4.632269 4.823543 41 H 4.107883 3.851824 2.742156 3.884975 3.841846 42 H 5.597532 6.159039 5.452647 6.197343 6.078821 43 H 5.043445 5.094725 4.710407 5.115916 5.365950 44 H 2.724767 1.090506 2.194136 2.822683 4.243136 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806997 2.178614 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266422 2.848893 2.183029 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764796 6.629449 5.716718 0.000000 20 C 3.609912 2.541723 1.473783 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406707 22 C 5.999553 4.416607 3.784437 2.458921 2.431284 23 C 6.349248 5.222349 4.284621 1.432105 2.810908 24 C 5.560915 4.957810 3.775700 2.459309 2.431328 25 C 4.174309 3.775348 2.495542 3.728325 1.405980 26 C 3.890100 6.287138 5.798686 10.349670 6.809146 27 C 4.901970 7.282838 6.601888 10.591875 7.422292 28 C 6.156772 8.575289 7.955312 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981930 9.601938 30 C 5.900813 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897692 6.654452 11.548424 7.812372 32 H 6.823035 8.020022 7.143339 9.025050 7.251394 33 H 5.772633 7.666694 7.278349 11.380769 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123086 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215580 6.624037 2.944578 37 H 4.849330 2.746206 2.735241 4.591112 2.165591 38 H 6.886897 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681867 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155019 41 H 4.923729 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000350 10.671845 43 H 6.542924 8.817214 8.707527 13.686371 9.917586 44 H 3.393920 5.164933 5.034882 9.926250 6.159570 45 H 2.577629 3.965349 3.575769 8.174437 4.520938 46 H 2.783328 4.825950 4.219037 8.617609 5.117539 47 H 2.696794 4.495067 4.407391 9.461120 5.596140 48 H 3.447936 5.727173 5.426950 10.282573 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387788 0.000000 23 C 2.418029 1.406200 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090744 9.134303 9.087119 7.969693 6.755735 27 C 8.762823 9.673840 9.427545 8.197092 7.108379 28 C 10.147692 11.059964 10.790501 9.538678 8.473266 29 C 10.909471 11.921250 11.778239 10.581028 9.434397 30 C 10.386915 11.498030 11.517632 10.414939 9.179884 31 C 9.029327 10.163211 10.242914 9.191861 7.925916 32 H 8.044384 8.501767 8.226142 7.444665 6.926599 33 H 9.171549 10.142426 10.207438 9.301062 8.237802 34 H 5.156018 6.048682 5.889376 4.761523 3.569454 35 H 6.827992 8.099902 8.429691 7.566379 6.188234 36 H 2.935343 4.260009 5.289002 5.300783 4.301856 37 H 1.084498 2.134343 3.394888 3.878888 3.407745 38 H 2.148831 1.084293 2.161655 3.413952 3.879288 39 H 3.879021 3.414219 2.160686 1.084415 2.149898 40 H 3.401334 3.878320 3.399846 2.143782 1.083320 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987477 12.816038 11.598436 10.473252 43 H 11.113293 12.276667 12.379610 11.322996 10.055220 44 H 7.136112 8.296091 8.605132 7.817181 6.576782 45 H 5.475704 6.574945 6.865553 6.132280 4.939225 46 H 6.475648 7.465755 7.348880 6.189778 4.957771 47 H 6.793453 7.952833 8.114309 7.149314 5.835357 48 H 7.861137 8.967513 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837258 2.436720 1.388830 0.000000 30 C 2.453031 2.794260 2.386727 1.394479 0.000000 31 C 1.399324 2.384137 2.725631 2.400116 1.388020 32 H 5.660095 5.658328 6.479963 7.237075 7.239350 33 H 3.229457 3.776291 4.193457 4.175931 3.676914 34 H 3.210887 3.627952 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016805 5.076682 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254963 37 H 8.397424 9.209590 10.580889 11.229433 10.583127 38 H 10.114378 10.699516 12.087870 12.919693 12.450242 39 H 8.187039 8.230276 9.519057 10.653910 10.629281 40 H 5.932211 6.168506 7.511480 8.522094 8.359751 41 H 2.152077 1.081698 2.148057 3.409404 3.875811 42 H 3.920805 3.412324 2.150900 1.083766 2.167903 43 H 3.419111 3.877697 3.384861 2.167897 1.084014 44 H 2.758857 4.014589 4.956434 5.015585 4.076528 45 H 3.476255 4.509010 5.736311 6.162092 5.454217 46 H 3.342738 3.675034 4.753573 5.458631 5.240267 47 H 4.027752 4.748735 5.659798 5.981433 5.425774 48 H 2.688131 3.215958 3.950522 4.257808 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498887 0.000000 33 H 3.163587 4.168755 0.000000 34 H 4.453513 5.059553 5.025347 0.000000 35 H 2.850639 7.157395 4.812723 3.496328 0.000000 36 H 7.894546 8.824491 8.582958 5.266666 5.222692 37 H 9.203228 8.505271 9.345927 5.688774 6.844146 38 H 11.099580 9.264267 10.982298 7.073681 8.968811 39 H 9.482290 7.487148 9.576198 5.039420 8.101454 40 H 7.164305 6.544643 7.650311 2.775541 5.646181 41 H 3.373454 5.329214 4.336192 3.191405 4.540329 42 H 3.394393 8.017653 4.940620 6.955407 6.083197 43 H 2.138518 8.022185 4.160930 6.578088 4.592633 44 H 2.827290 5.171603 2.681567 3.654265 2.569330 45 H 4.122823 4.618257 3.791358 2.566089 3.037010 46 H 4.264660 7.483679 6.335301 2.682051 3.066776 47 H 4.447868 8.650115 6.896281 3.908428 2.516517 48 H 3.083905 7.940406 5.817870 3.772997 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311052 0.000000 38 H 4.717472 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775844 4.305088 4.962598 2.472445 0.000000 41 H 8.262928 8.879423 10.166683 7.390368 5.486551 42 H 11.135700 12.311830 13.991261 11.630505 9.540980 43 H 9.762366 11.226457 13.197565 11.589929 9.277264 44 H 6.055166 7.154872 9.107175 8.325654 6.127651 45 H 4.870401 5.587647 7.397845 6.693701 4.615808 46 H 5.836237 6.909137 8.489002 6.415756 4.083472 47 H 5.385156 6.976345 8.878913 7.569364 5.185181 48 H 6.721874 8.138894 9.954753 8.123801 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501528 6.016091 4.552075 0.000000 45 H 4.589038 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411483 6.072202 4.786532 4.434698 47 H 4.920851 6.893772 6.002638 4.923269 4.845971 48 H 3.580978 5.152656 4.559981 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774295 1.770305 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): 0.2270610 0.0712604 0.0647991 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 3103.1645610254 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-16656.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1369 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3692 3691. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -1795.44140151 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 0.13159255D+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= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.15D+02 1.14D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.03D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.05D+00 9.83D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.81D-03 7.29D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.33D-05 2.17D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.63D-08 7.75D-06. 33 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.13D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.35D-14 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 882 with 147 vectors. Isotropic polarizability for W= 0.000000 358.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93358 -24.72399 -24.71098 -19.15196 -14.42594 Alpha occ. eigenvalues -- -14.36011 -14.35990 -14.34392 -14.32875 -10.28462 Alpha occ. eigenvalues -- -10.28035 -10.27751 -10.27563 -10.25545 -10.24778 Alpha occ. eigenvalues -- -10.24087 -10.24076 -10.24000 -10.23599 -10.23477 Alpha occ. eigenvalues -- -10.22821 -10.22445 -10.22150 -10.21935 -10.21866 Alpha occ. eigenvalues -- -10.21281 -10.21263 -10.21048 -10.20966 -10.20648 Alpha occ. eigenvalues -- -10.18789 -7.99477 -5.95859 -5.95494 -5.95213 Alpha occ. eigenvalues -- -1.23129 -1.22196 -1.07885 -1.03745 -0.98621 Alpha occ. eigenvalues -- -0.91501 -0.90602 -0.88181 -0.88019 -0.84609 Alpha occ. eigenvalues -- -0.82813 -0.81765 -0.80297 -0.78004 -0.76987 Alpha occ. 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-0.000014 0.000000 0.000004 8 N -0.007580 0.000033 -0.000004 0.000000 0.000000 0.000000 9 N -0.000094 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000023 0.000075 0.000002 0.000000 -0.000001 11 C 0.000000 0.004209 0.001794 -0.000007 -0.000057 -0.000325 12 C -0.000003 -0.064575 0.000775 -0.000019 0.000003 -0.000111 13 C 0.000007 0.290166 -0.035949 0.005240 -0.000175 0.006599 14 C -0.000021 -0.045385 0.000440 -0.000024 0.000017 -0.000124 15 C -0.000003 -0.009771 0.001227 0.000006 0.000011 -0.000122 16 C -0.000127 0.005385 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010589 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041728 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004884 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.486120 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061318 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047754 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031431 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.478579 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.984474 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.222441 0.421785 -0.000042 -0.025373 -0.063897 27 C 0.000000 0.421785 5.146650 0.439141 -0.077425 -0.037201 28 C 0.000000 -0.000042 0.439141 4.546583 0.485099 -0.005351 29 C 0.000000 -0.025373 -0.077425 0.485099 5.048505 0.433442 30 C 0.000000 -0.063897 -0.037201 -0.005351 0.433442 5.014085 31 C 0.000000 0.401181 -0.027610 -0.045359 -0.021633 0.501673 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000361 -0.000311 -0.000035 0.000055 0.000858 34 H 0.000376 0.005936 0.000149 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009740 -0.000295 0.000011 -0.000017 0.000243 36 H -0.000181 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005159 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000585 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.031027 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371729 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033337 0.363873 -0.038187 0.006076 -0.000245 42 H 0.000000 -0.000059 0.006021 -0.033738 0.366841 -0.033717 43 H 0.000000 0.006025 0.000245 0.003328 -0.031544 0.361133 44 H 0.000000 -0.008937 -0.000180 0.000008 -0.000014 0.000194 45 H -0.000001 0.005235 -0.000084 0.000001 0.000000 0.000000 46 H -0.000009 -0.001748 0.000471 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000075 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008022 0.000314 -0.000093 -0.000017 -0.000018 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001171 -0.002070 -0.030308 2 F 0.278894 0.000000 0.000069 0.000001 0.016212 0.000000 3 F 0.000109 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002922 0.000002 0.000012 0.278975 0.003503 0.000000 5 N -0.001129 0.005570 -0.043666 -0.000512 0.000019 0.000000 6 N -0.000014 -0.049246 0.003746 0.002103 -0.000002 0.000000 7 N 0.000037 -0.042805 -0.031062 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.055434 0.004187 0.004454 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398112 0.005309 0.000016 0.000000 0.000000 11 C 0.000094 0.006058 0.384563 0.000036 -0.000002 0.000000 12 C -0.001283 -0.000148 0.001914 -0.002087 -0.001904 0.000000 13 C -0.057244 0.000002 -0.000179 -0.028305 -0.027571 0.000001 14 C -0.003863 0.000000 0.000006 -0.008723 0.358757 -0.000043 15 C -0.002405 0.000000 0.000000 0.000496 -0.034594 0.000001 16 C 0.000190 0.000000 0.000000 -0.006730 -0.034241 0.001965 17 C 0.000000 0.000000 0.000000 0.000456 0.000026 0.360623 18 C 0.000000 0.000000 0.000000 0.000225 0.000028 -0.006282 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000895 0.000003 -0.006316 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002718 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000062 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000027 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000376 0.000000 -0.000181 26 C 0.401181 0.000000 0.000361 0.005936 -0.009740 0.000000 27 C -0.027610 0.000001 -0.000311 0.000149 -0.000295 0.000000 28 C -0.045359 0.000000 -0.000035 -0.000006 0.000011 0.000000 29 C -0.021633 0.000000 0.000055 0.000000 -0.000017 0.000000 30 C 0.501673 0.000000 0.000858 0.000003 0.000243 0.000000 31 C 4.679331 0.000000 0.002040 -0.000118 0.002251 0.000000 32 H 0.000000 0.555484 -0.000145 0.000000 0.000000 0.000000 33 H 0.002040 -0.000145 0.523636 -0.000002 -0.000001 0.000000 34 H -0.000118 0.000000 -0.000002 0.360281 0.000004 -0.000003 35 H 0.002251 0.000000 -0.000001 0.000004 0.593453 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.502031 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002123 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 0.001526 0.000000 -0.000007 41 H 0.005342 0.000000 0.000001 -0.000302 -0.000025 0.000000 42 H 0.004006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030697 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000520 0.000006 0.001166 0.000028 0.001039 0.000000 45 H 0.000130 -0.000015 -0.000102 0.002613 0.000174 -0.000001 46 H 0.000051 0.000000 0.000000 0.000094 0.005077 0.000000 47 H 0.000072 0.000000 0.000000 -0.000050 -0.003245 0.000000 48 H 0.001679 0.000000 0.000000 -0.000036 -0.003413 0.000000 37 38 39 40 41 42 1 S -0.000048 0.000000 0.000000 0.000049 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 -0.000896 -0.001136 4 O 0.000000 0.000000 0.000000 0.000089 0.016762 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000012 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000007 0.000001 0.000000 0.010706 0.000003 0.000000 9 N -0.000001 0.000561 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 0.000512 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014556 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000429 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000042 0.000000 16 C -0.000004 0.000000 0.000000 -0.000209 -0.000007 0.000000 17 C 0.005204 0.000004 0.000002 0.000353 0.000000 0.000000 18 C -0.011535 -0.000177 -0.000169 -0.012436 0.000000 0.000000 19 C -0.000221 -0.006556 -0.006670 -0.000206 0.000000 0.000000 20 C -0.036467 0.003089 0.003110 -0.038609 0.000000 0.000000 21 C 0.367126 -0.030657 0.000547 0.005111 0.000000 0.000000 22 C -0.034532 0.373716 0.004444 0.000535 0.000000 0.000000 23 C 0.003723 -0.041282 -0.041773 0.003811 0.000000 0.000000 24 C 0.000557 0.004408 0.374689 -0.037232 0.000000 0.000000 25 C 0.005159 0.000585 -0.031027 0.371729 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033337 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.363873 0.006021 28 C 0.000000 0.000000 0.000000 0.000000 -0.038187 -0.033738 29 C 0.000000 0.000000 0.000000 0.000000 0.006076 0.366841 30 C 0.000000 0.000000 0.000000 0.000000 -0.000245 -0.033717 31 C 0.000000 0.000000 0.000000 0.000000 0.005342 0.004006 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001526 -0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002123 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.585021 -0.005181 0.000016 -0.000148 0.000000 0.000000 38 H -0.005181 0.569654 -0.000145 0.000015 0.000000 0.000000 39 H 0.000016 -0.000145 0.569465 -0.005044 0.000000 0.000000 40 H -0.000148 0.000015 -0.005044 0.572023 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.556954 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.568298 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005834 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000073 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000148 -0.000694 0.000104 0.002983 -0.000249 2 F 0.000012 0.014873 0.000134 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003354 -0.002251 0.011391 0.000158 0.000021 5 N 0.000000 -0.032246 -0.032427 -0.000001 0.000001 0.000000 6 N 0.000000 0.003077 0.004657 0.000000 0.000000 0.000000 7 N 0.000000 0.000127 -0.000213 0.000000 0.000000 0.000000 8 N 0.000000 0.000172 0.002772 0.004445 -0.000337 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000236 0.000058 0.000000 0.000000 0.000000 11 C -0.000003 -0.001074 0.004185 0.000000 0.000000 0.000000 12 C 0.000005 0.358048 0.368405 0.000411 -0.000067 0.000063 13 C -0.000131 -0.029128 -0.032681 -0.006703 0.004332 -0.008253 14 C 0.000000 0.000937 -0.009665 -0.033445 -0.029080 -0.028379 15 C 0.000001 -0.000124 0.000050 0.382469 0.379231 0.378347 16 C 0.000000 0.000323 0.006449 -0.008576 -0.003161 0.005318 17 C 0.000000 0.000000 -0.000114 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000010 0.000546 0.000029 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006025 -0.008937 0.005235 -0.001748 0.000075 0.008022 27 C 0.000245 -0.000180 -0.000084 0.000471 0.000015 0.000314 28 C 0.003328 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031544 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361133 0.000194 0.000000 0.000004 0.000000 -0.000018 31 C -0.030697 0.000520 0.000130 0.000051 0.000072 0.001679 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001166 -0.000102 0.000000 0.000000 0.000000 34 H 0.000000 0.000028 0.002613 0.000094 -0.000050 -0.000036 35 H 0.000002 0.001039 0.000174 0.005077 -0.003245 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000073 0.000003 -0.000003 42 H -0.005834 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.566093 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.563376 -0.023142 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023142 0.555786 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.573142 -0.028532 -0.026778 47 H 0.000000 -0.000001 -0.000003 -0.028532 0.584938 -0.027853 48 H -0.000001 -0.000006 -0.000005 -0.026778 -0.027853 0.576330 Mulliken charges: 1 1 S 0.289095 2 F -0.303443 3 F -0.304308 4 O -0.593590 5 N -0.258489 6 N -0.294628 7 N -0.499656 8 N -0.520092 9 N -0.524855 10 C 0.209309 11 C 0.278598 12 C -0.068337 13 C 0.267892 14 C -0.123726 15 C -0.310109 16 C 0.090197 17 C -0.343226 18 C 0.267299 19 C 0.254166 20 C 0.101810 21 C -0.131393 22 C -0.090302 23 C 0.094305 24 C -0.086346 25 C -0.121161 26 C -0.001347 27 C -0.161402 28 C 0.354508 29 C -0.143129 30 C -0.137591 31 C 0.310853 32 H 0.127124 33 H 0.151753 34 H 0.337821 35 H 0.132135 36 H 0.169165 37 H 0.119200 38 H 0.131967 39 H 0.132010 40 H 0.127912 41 H 0.137693 42 H 0.129468 43 H 0.131357 44 H 0.147741 45 H 0.150262 46 H 0.128004 47 H 0.120657 48 H 0.124830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289095 2 F -0.303443 3 F -0.304308 4 O -0.255769 5 N -0.258489 6 N -0.294628 7 N -0.499656 8 N -0.520092 9 N -0.524855 10 C 0.336432 11 C 0.430352 12 C 0.229666 13 C 0.267892 14 C 0.008408 15 C 0.063382 16 C 0.090197 17 C -0.174061 18 C 0.267299 19 C 0.254166 20 C 0.101810 21 C -0.012193 22 C 0.041665 23 C 0.094305 24 C 0.045664 25 C 0.006752 26 C -0.001347 27 C -0.023709 28 C 0.354508 29 C -0.013661 30 C -0.006234 31 C 0.310853 APT charges: 1 1 S -0.187394 2 F -0.631517 3 F -0.647530 4 O -0.898842 5 N -0.324824 6 N -0.301234 7 N -0.622598 8 N -0.727778 9 N -0.587246 10 C 0.287720 11 C 0.387630 12 C 0.307881 13 C 0.654675 14 C 0.007488 15 C 0.010783 16 C 0.483145 17 C -0.046190 18 C 0.140440 19 C 0.480376 20 C 0.346850 21 C -0.196890 22 C 0.080584 23 C -0.143029 24 C 0.101706 25 C -0.208916 26 C -0.034494 27 C -0.142023 28 C 0.668327 29 C -0.090613 30 C -0.040202 31 C 0.510294 32 H 0.061298 33 H 0.099431 34 H 0.529144 35 H 0.016089 36 H 0.120873 37 H 0.052911 38 H 0.054388 39 H 0.054509 40 H 0.082188 41 H 0.131593 42 H 0.074548 43 H 0.073289 44 H 0.025415 45 H 0.001244 46 H 0.018618 47 H -0.015334 48 H -0.016784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.187394 2 F -0.631517 3 F -0.647530 4 O -0.369697 5 N -0.324824 6 N -0.301234 7 N -0.622598 8 N -0.727778 9 N -0.587246 10 C 0.349019 11 C 0.487062 12 C 0.334540 13 C 0.654675 14 C 0.023578 15 C -0.002717 16 C 0.483145 17 C 0.074683 18 C 0.140440 19 C 0.480376 20 C 0.346850 21 C -0.143979 22 C 0.134972 23 C -0.143029 24 C 0.156215 25 C -0.126729 26 C -0.034494 27 C -0.010430 28 C 0.668327 29 C -0.016065 30 C 0.033087 31 C 0.510294 Electronic spatial extent (au): = 100138.1530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7788 Y= 0.6389 Z= -2.9968 Tot= 11.2059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3301 YY= -194.9089 ZZ= -229.1249 XY= -87.5860 XZ= -82.1416 YZ= -6.0736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4579 YY= 12.8791 ZZ= -21.3369 XY= -87.5860 XZ= -82.1416 YZ= -6.0736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.1768 YYY= -5074.1418 ZZZ= -3848.7633 XYY= -914.6757 XXY= -1661.2027 XXZ= -1199.5759 XZZ= -926.2905 YZZ= -1535.7041 YYZ= -1189.4641 XYZ= -506.7661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.6392 YYYY= -93249.4322 ZZZZ= -58278.3257 XXXY= -2082.3947 XXXZ= -2695.5978 YYYX= -10833.5466 YYYZ= -26896.9915 ZZZX= -11639.9389 ZZZY= -23574.7907 XXYY= -15974.3728 XXZZ= -10759.6795 YYZZ= -21488.2743 XXYZ= -8348.0185 YYXZ= -4533.5532 ZZXY= -4937.6193 N-N= 3.103164561025D+03 E-N=-1.040715990104D+04 KE= 1.781553288916D+03 Exact polarizability: 397.677 -71.262 252.186 45.111 -96.100 425.607 Approx polarizability: 527.639-105.647 310.212 36.005-102.928 499.516 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6832 0.0011 0.0014 0.0016 2.6112 4.9806 Low frequencies --- 13.7577 22.5766 24.1723 Diagonal vibrational polarizability: 79.4348926 88.0998715 101.7710934 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.5198 22.4496 24.1133 Red. masses -- 8.9409 3.9224 6.7506 Frc consts -- 0.0010 0.0012 0.0023 IR Inten -- 0.2688 0.0767 0.3213 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.02 0.00 -0.01 0.08 0.05 2 9 0.00 -0.06 -0.05 -0.02 -0.04 -0.03 -0.03 -0.05 -0.12 3 9 0.06 -0.06 0.04 0.04 0.04 0.02 0.07 -0.09 0.06 4 8 0.04 0.06 0.06 0.00 0.01 0.00 -0.04 0.07 0.06 5 7 -0.06 0.12 -0.07 -0.03 -0.01 0.02 -0.05 0.02 0.04 6 7 -0.01 0.19 -0.10 -0.06 0.00 0.05 -0.17 0.05 0.20 7 7 -0.18 0.22 -0.13 -0.01 -0.01 0.05 0.08 -0.10 0.11 8 7 0.03 0.00 0.04 0.00 -0.02 -0.02 -0.03 0.04 0.00 9 7 -0.08 -0.28 -0.03 0.00 -0.02 -0.03 0.10 -0.02 -0.16 10 6 -0.09 0.25 -0.14 -0.05 0.00 0.07 -0.09 -0.03 0.24 11 6 -0.16 0.13 -0.08 0.00 -0.01 0.02 0.10 -0.07 -0.01 12 6 -0.02 0.05 -0.01 -0.03 0.00 -0.01 -0.09 0.07 -0.04 13 6 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.04 0.04 0.00 14 6 0.04 0.00 0.03 0.00 -0.02 -0.01 -0.04 0.03 0.01 15 6 0.08 -0.03 0.07 0.02 -0.02 -0.01 -0.03 0.02 0.03 16 6 0.04 0.03 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.05 0.10 0.06 0.02 0.03 0.01 0.00 0.08 0.03 18 6 0.03 0.03 0.05 0.01 0.01 -0.01 -0.01 0.05 0.01 19 6 -0.06 -0.22 -0.02 0.00 -0.01 -0.02 0.08 -0.01 -0.12 20 6 0.01 -0.02 0.03 0.01 0.01 -0.01 0.01 0.03 -0.02 21 6 0.00 -0.06 0.03 0.11 0.22 0.02 0.00 -0.07 -0.03 22 6 -0.02 -0.12 0.01 0.11 0.21 0.02 0.03 -0.09 -0.06 23 6 -0.03 -0.15 0.00 0.01 0.00 -0.02 0.05 0.00 -0.09 24 6 -0.03 -0.10 0.00 -0.09 -0.20 -0.05 0.05 0.10 -0.08 25 6 0.00 -0.04 0.02 -0.09 -0.19 -0.05 0.03 0.11 -0.05 26 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.03 0.03 28 6 0.04 -0.06 0.02 0.02 0.02 0.01 0.05 -0.08 0.02 29 6 0.03 -0.10 -0.02 0.02 0.00 0.00 0.05 -0.12 -0.04 30 6 0.01 -0.11 -0.04 0.00 -0.02 -0.01 0.03 -0.10 -0.09 31 6 0.01 -0.06 -0.02 -0.01 -0.02 -0.02 -0.01 -0.05 -0.07 32 1 -0.07 0.31 -0.18 -0.06 0.00 0.10 -0.15 -0.03 0.35 33 1 -0.21 0.09 -0.06 0.02 -0.02 -0.01 0.22 -0.10 -0.13 34 1 0.03 0.05 0.05 -0.01 0.00 0.00 -0.06 0.07 0.05 35 1 0.03 -0.02 0.01 -0.01 -0.03 -0.02 -0.04 0.03 0.00 36 1 0.05 0.14 0.07 0.03 0.04 0.02 0.01 0.10 0.05 37 1 0.01 -0.05 0.04 0.20 0.40 0.04 -0.02 -0.15 0.00 38 1 -0.03 -0.16 0.01 0.19 0.38 0.04 0.02 -0.17 -0.07 39 1 -0.04 -0.12 -0.01 -0.17 -0.37 -0.08 0.07 0.17 -0.10 40 1 0.00 -0.01 0.02 -0.17 -0.35 -0.07 0.03 0.18 -0.04 41 1 0.05 0.02 0.06 0.02 0.03 0.01 0.01 0.00 0.08 42 1 0.03 -0.14 -0.03 0.02 0.01 0.00 0.08 -0.16 -0.05 43 1 0.00 -0.14 -0.07 0.00 -0.03 -0.02 0.03 -0.13 -0.13 44 1 -0.06 -0.01 -0.01 -0.03 -0.01 -0.03 -0.04 0.09 -0.14 45 1 0.03 0.07 0.00 -0.05 0.00 -0.01 -0.19 0.11 -0.04 46 1 0.09 0.00 0.09 0.02 -0.01 0.00 -0.02 0.03 0.03 47 1 0.09 -0.04 0.08 0.02 -0.03 -0.02 -0.02 0.01 0.04 48 1 0.08 -0.05 0.06 0.02 -0.03 -0.01 -0.04 0.00 0.02 4 5 6 A A A Frequencies -- 32.6014 35.7289 45.3987 Red. masses -- 7.8976 10.0714 7.5095 Frc consts -- 0.0049 0.0076 0.0091 IR Inten -- 1.9951 0.9750 0.3908 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.06 -0.01 -0.04 0.07 0.08 0.06 0.23 0.02 2 9 -0.12 -0.14 -0.02 -0.09 -0.16 -0.06 0.04 -0.01 0.04 3 9 -0.05 0.22 -0.09 0.23 0.30 0.19 -0.03 -0.01 -0.06 4 8 0.05 0.05 -0.07 -0.08 -0.10 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.03 -0.01 -0.01 -0.06 -0.07 -0.02 -0.09 0.05 6 7 -0.07 0.00 0.09 0.04 -0.08 -0.14 0.03 -0.15 -0.04 7 7 0.11 -0.13 0.00 0.00 -0.11 -0.19 -0.15 0.10 0.21 8 7 0.08 0.00 0.00 -0.07 -0.03 0.02 -0.03 -0.13 -0.06 9 7 -0.15 -0.14 0.13 0.09 0.05 -0.08 0.05 0.11 -0.02 10 6 -0.01 -0.07 0.09 0.04 -0.11 -0.21 -0.05 -0.04 0.06 11 6 0.12 -0.10 -0.07 -0.03 -0.08 -0.11 -0.13 0.06 0.20 12 6 -0.01 0.00 -0.06 -0.01 -0.05 -0.01 0.00 -0.13 0.02 13 6 0.02 0.00 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.06 -0.03 -0.08 -0.03 0.03 0.02 -0.11 -0.06 15 6 0.13 -0.09 0.01 -0.12 -0.03 0.04 0.07 -0.13 -0.03 16 6 0.08 -0.01 -0.01 -0.07 0.00 0.04 0.00 -0.05 -0.05 17 6 0.08 0.10 0.01 -0.03 0.07 0.07 0.04 0.23 0.04 18 6 0.07 0.05 0.01 -0.05 0.01 0.04 -0.01 0.02 -0.02 19 6 -0.10 -0.09 0.11 0.05 0.03 -0.06 0.02 0.06 -0.02 20 6 0.05 0.04 0.04 -0.03 0.00 0.02 -0.03 -0.01 -0.02 21 6 -0.01 0.00 0.02 -0.01 -0.04 0.02 -0.04 -0.05 -0.02 22 6 -0.06 -0.04 0.05 0.01 -0.03 -0.01 -0.03 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.01 -0.03 0.00 0.02 -0.02 24 6 0.03 0.02 0.10 0.00 0.04 -0.03 0.00 0.04 -0.02 25 6 0.07 0.06 0.08 -0.03 0.03 -0.01 -0.01 0.02 -0.02 26 6 -0.04 0.01 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.02 0.10 -0.08 0.06 0.07 0.08 0.00 -0.04 -0.05 28 6 -0.07 0.13 -0.07 0.14 0.16 0.12 -0.01 -0.01 -0.04 29 6 -0.13 0.06 -0.05 0.13 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.05 0.01 0.02 0.02 0.03 0.03 31 6 -0.10 -0.05 -0.04 -0.03 -0.08 -0.01 0.02 -0.01 0.01 32 1 -0.04 -0.07 0.17 0.08 -0.13 -0.27 -0.03 -0.05 0.03 33 1 0.19 -0.14 -0.16 -0.07 -0.07 -0.07 -0.19 0.14 0.30 34 1 0.09 0.05 -0.07 -0.09 -0.09 0.01 0.02 -0.13 -0.08 35 1 0.03 -0.11 -0.05 -0.06 -0.01 0.03 0.02 -0.12 -0.10 36 1 0.08 0.15 0.03 -0.01 0.12 0.09 0.06 0.39 0.08 37 1 -0.03 -0.01 0.00 -0.02 -0.07 0.04 -0.06 -0.10 -0.02 38 1 -0.11 -0.08 0.03 0.03 -0.05 0.00 -0.04 -0.06 -0.03 39 1 0.04 0.03 0.13 0.00 0.07 -0.05 0.02 0.08 -0.02 40 1 0.12 0.10 0.09 -0.05 0.05 -0.01 0.00 0.05 -0.01 41 1 0.03 0.15 -0.09 0.07 0.10 0.11 0.00 -0.07 -0.08 42 1 -0.17 0.08 -0.05 0.20 0.21 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.09 -0.02 0.04 -0.02 0.00 0.02 0.06 0.05 44 1 0.01 0.01 -0.09 -0.02 -0.05 0.00 -0.01 -0.14 0.05 45 1 -0.05 0.01 -0.06 0.02 -0.03 0.00 0.02 -0.18 0.00 46 1 0.15 -0.05 0.04 -0.14 -0.06 0.04 0.06 -0.12 0.02 47 1 0.15 -0.12 0.01 -0.14 0.00 0.04 0.06 -0.12 -0.06 48 1 0.13 -0.12 0.00 -0.11 -0.04 0.04 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 60.2612 68.7663 77.3699 Red. masses -- 8.3100 5.7629 6.0894 Frc consts -- 0.0178 0.0161 0.0215 IR Inten -- 3.1773 0.2079 0.4443 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.07 0.02 0.10 2 9 0.02 0.02 0.06 -0.08 -0.11 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.05 0.04 0.01 0.05 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.04 -0.01 0.07 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.06 0.19 0.11 0.12 -0.09 -0.08 -0.07 -0.03 -0.02 7 7 0.06 -0.07 -0.17 0.06 0.10 0.14 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.02 0.01 0.04 -0.05 -0.05 9 7 0.12 0.32 0.09 0.04 0.12 0.05 -0.09 0.03 0.24 10 6 -0.02 0.11 0.01 0.11 -0.05 -0.01 -0.06 -0.01 0.03 11 6 0.08 -0.11 -0.18 0.03 0.16 0.15 -0.02 0.02 0.00 12 6 0.02 0.03 0.02 0.05 0.08 0.00 -0.05 0.02 -0.07 13 6 0.03 0.02 0.03 0.02 0.07 0.01 -0.07 0.00 -0.05 14 6 0.04 0.00 0.01 0.01 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.00 0.00 -0.05 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.02 0.00 -0.01 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.13 -0.03 -0.01 -0.05 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.01 0.04 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.03 -0.08 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.18 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.11 -0.02 -0.03 -0.04 -0.01 0.02 -0.04 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.15 -0.01 -0.03 -0.08 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.22 -0.03 -0.04 -0.10 -0.02 0.11 -0.08 0.01 26 6 0.01 0.02 0.03 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.01 0.01 0.04 0.09 0.02 -0.04 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.03 0.02 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.02 0.02 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.08 -0.05 0.00 0.05 -0.07 32 1 -0.06 0.20 0.08 0.14 -0.13 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.24 -0.31 -0.01 0.27 0.25 -0.01 0.04 0.00 34 1 0.02 -0.02 0.00 0.02 0.06 0.01 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.11 0.07 -0.08 0.11 0.12 36 1 -0.03 0.04 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.18 -0.05 -0.03 -0.06 -0.02 0.04 -0.04 -0.08 38 1 -0.05 -0.06 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 39 1 -0.05 -0.14 0.00 -0.03 -0.08 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.25 -0.04 -0.04 -0.11 -0.02 0.15 -0.09 0.02 41 1 0.00 0.01 -0.01 0.09 0.18 0.06 -0.09 -0.08 -0.02 42 1 -0.05 0.01 0.02 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.02 0.02 0.06 -0.18 -0.31 -0.13 0.13 0.15 -0.06 44 1 -0.01 0.01 0.04 0.08 0.11 -0.03 -0.03 0.03 -0.10 45 1 0.05 0.03 0.03 0.00 0.09 0.00 -0.09 0.03 -0.07 46 1 0.09 0.02 0.01 -0.05 0.09 -0.03 -0.26 0.05 -0.18 47 1 0.09 -0.02 -0.01 -0.05 0.12 0.04 -0.25 0.13 0.01 48 1 0.09 0.00 0.00 -0.09 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 91.6169 107.1465 141.5400 Red. masses -- 5.2586 5.7578 5.9983 Frc consts -- 0.0260 0.0389 0.0708 IR Inten -- 0.0693 0.1773 4.6906 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 0.01 -0.09 0.03 -0.01 0.00 -0.09 -0.05 -0.09 0.01 3 9 0.00 0.08 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.04 -0.05 -0.01 0.00 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.07 0.12 0.08 -0.03 -0.05 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.15 0.08 0.03 0.05 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.07 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.02 -0.03 0.03 0.03 0.04 0.03 11 6 0.08 -0.04 -0.06 0.03 0.08 0.00 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.03 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.04 0.00 0.07 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.10 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.01 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.04 -0.06 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.02 0.02 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.02 -0.02 0.02 0.08 0.14 -0.03 0.02 0.05 0.05 31 6 0.01 -0.07 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.09 0.40 0.27 -0.03 -0.08 0.07 0.01 0.04 0.05 33 1 0.12 -0.16 -0.15 0.06 0.14 0.01 0.06 0.04 -0.01 34 1 -0.01 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.11 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.03 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.04 -0.08 -0.08 -0.12 -0.12 -0.04 -0.08 0.00 42 1 -0.03 0.06 0.01 0.14 0.24 0.01 0.06 0.12 0.08 43 1 -0.03 -0.02 0.05 0.13 0.22 0.00 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.05 -0.05 45 1 0.21 -0.09 -0.02 -0.10 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.05 0.08 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.04 0.08 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.22 0.06 0.01 0.09 -0.21 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.1779 159.6688 173.6528 Red. masses -- 8.4391 7.9357 7.3802 Frc consts -- 0.1151 0.1192 0.1311 IR Inten -- 7.7630 1.2942 1.9006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.30 0.06 0.07 0.24 -0.02 -0.19 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.12 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.05 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.04 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.03 -0.11 -0.07 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.01 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.03 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.04 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.05 40 1 0.00 0.06 -0.03 -0.02 -0.10 0.02 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.05 0.09 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.02 0.07 0.10 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.9951 202.6503 221.7406 Red. masses -- 5.0998 3.7688 1.3880 Frc consts -- 0.1062 0.0912 0.0402 IR Inten -- 1.6243 6.3401 0.1169 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.04 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.01 0.00 0.01 -0.01 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.16 -0.02 0.00 -0.02 10 6 -0.02 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.01 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.01 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.08 0.03 0.10 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 -0.01 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.04 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.28 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.23 0.10 -0.09 -0.30 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9132 252.4380 273.2531 Red. masses -- 4.6089 6.1771 7.6288 Frc consts -- 0.1374 0.2319 0.3356 IR Inten -- 2.1012 0.1927 1.1464 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.16 0.00 -0.04 0.03 -0.11 0.11 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.01 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.02 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.05 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.04 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.02 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.02 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.07 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.06 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.13 -0.05 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.11 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.06 -0.07 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.14 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 0.16 0.00 -0.16 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 -0.09 0.02 0.16 -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 0.14 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 -0.08 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.06 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.02 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.10 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 285.2772 288.9615 295.1928 Red. masses -- 5.6519 4.8751 6.0820 Frc consts -- 0.2710 0.2398 0.3123 IR Inten -- 0.2543 0.7048 6.8310 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 0.07 -0.02 -0.07 -0.07 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.01 0.02 0.01 -0.08 -0.11 -0.05 0.03 0.24 0.28 5 7 0.02 -0.08 -0.04 -0.04 0.18 0.09 0.11 -0.19 -0.01 6 7 0.01 -0.05 -0.02 -0.02 0.12 0.05 0.14 -0.07 0.00 7 7 -0.06 0.00 0.01 0.12 0.00 -0.04 -0.09 0.03 0.01 8 7 0.06 0.18 0.06 0.00 -0.02 -0.04 -0.02 -0.02 -0.05 9 7 -0.09 -0.11 -0.07 -0.01 -0.07 0.00 0.04 -0.04 0.02 10 6 -0.04 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.07 -0.02 0.05 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.03 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.11 0.12 -0.12 -0.11 -0.16 0.11 -0.15 -0.11 0.10 16 6 0.00 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.09 0.13 0.10 0.06 0.21 0.03 0.01 0.11 -0.03 18 6 0.07 0.12 0.04 0.03 0.08 -0.01 0.00 0.04 -0.03 19 6 0.03 0.20 0.01 0.05 0.08 0.04 0.03 0.01 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.04 -0.03 0.01 -0.01 -0.03 21 6 -0.10 -0.17 -0.06 -0.03 -0.09 -0.03 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.05 0.21 0.02 0.05 0.09 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.18 -0.05 -0.02 -0.10 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.04 -0.02 0.03 0.04 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.05 0.05 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.10 -0.03 0.06 0.21 0.07 -0.08 -0.25 0.00 34 1 0.04 0.08 0.04 -0.10 -0.10 -0.05 -0.10 0.16 0.22 35 1 0.01 0.03 0.01 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.12 0.09 0.11 0.08 0.32 0.07 0.01 0.18 -0.01 37 1 -0.16 -0.26 -0.10 -0.07 -0.16 -0.05 0.00 -0.05 -0.04 38 1 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.27 -0.07 -0.02 -0.15 -0.02 0.05 -0.07 0.01 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.04 0.04 0.02 42 1 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.10 0.19 -0.01 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.06 0.07 -0.04 -0.04 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.05 0.13 -0.37 -0.04 -0.19 0.37 -0.14 -0.07 0.32 48 1 0.32 0.26 -0.08 -0.31 -0.33 0.06 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 315.3333 341.5167 377.6434 Red. masses -- 7.3536 8.6129 4.0895 Frc consts -- 0.4308 0.5919 0.3436 IR Inten -- 5.1051 5.2551 5.0997 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 0.05 -0.09 0.14 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.15 0.02 -0.01 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.05 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.02 0.02 0.14 0.04 9 7 0.07 -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 -0.03 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.15 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.08 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.01 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.01 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.05 -0.01 0.10 34 1 0.47 0.19 -0.23 -0.12 0.20 -0.11 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.01 0.07 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.10 0.11 -0.36 45 1 0.12 -0.13 -0.03 -0.15 0.02 -0.04 -0.34 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.28 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.15 -0.09 0.01 -0.09 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.0960 396.7337 404.2010 Red. masses -- 4.5540 2.8813 5.9129 Frc consts -- 0.4062 0.2672 0.5692 IR Inten -- 4.0555 5.0095 7.2925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.01 2 9 0.05 0.10 0.03 -0.03 -0.04 -0.02 0.10 -0.05 0.02 3 9 -0.05 -0.09 0.00 0.03 0.01 0.09 0.04 -0.11 0.21 4 8 0.02 -0.06 -0.04 0.03 -0.09 0.01 0.00 -0.06 0.26 5 7 0.01 -0.03 0.05 0.02 -0.03 0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 0.04 0.00 0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 -0.02 -0.03 0.00 0.00 0.02 0.03 9 7 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 -0.04 -0.05 0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.05 -0.08 0.07 13 6 0.04 -0.01 0.00 0.06 -0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.08 0.04 0.03 0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 0.02 0.03 0.03 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 17 6 0.00 0.10 0.03 0.00 0.04 0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 0.03 0.02 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.06 0.14 0.04 -0.07 -0.04 -0.06 -0.10 0.14 -0.15 29 6 0.08 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.16 -0.05 0.05 0.13 0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.18 -0.05 0.06 0.10 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.02 0.06 -0.06 -0.02 -0.07 0.03 33 1 -0.09 -0.08 0.04 -0.09 -0.09 0.05 0.05 0.08 -0.04 34 1 0.04 -0.05 -0.03 -0.02 -0.09 0.00 -0.24 -0.11 0.20 35 1 0.05 0.13 0.09 0.06 0.05 0.02 0.05 0.01 0.00 36 1 0.00 0.19 0.05 0.00 0.08 0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 0.01 -0.02 0.01 0.03 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.01 39 1 0.02 0.00 0.02 0.01 0.00 0.01 0.03 0.01 0.02 40 1 0.06 0.02 0.00 0.03 0.01 0.00 0.02 -0.04 -0.01 41 1 0.03 0.04 -0.02 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.13 0.30 0.10 -0.18 -0.16 -0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.21 -0.05 0.05 0.17 0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 0.15 0.12 -0.56 -0.09 -0.16 0.29 45 1 -0.32 0.17 -0.11 -0.46 0.27 -0.14 0.31 -0.19 0.07 46 1 0.08 0.16 0.13 0.02 0.03 0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.06 -0.02 0.02 0.00 48 1 0.09 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.5778 437.4761 464.1462 Red. masses -- 2.9862 5.5201 12.7783 Frc consts -- 0.2952 0.6225 1.6219 IR Inten -- 0.0782 1.7063 1.7173 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.01 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.07 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 -0.06 0.10 0.01 0.03 0.00 17 6 0.00 0.01 0.00 -0.15 0.08 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.16 -0.07 0.07 -0.02 -0.04 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 0.00 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 0.00 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.11 0.21 0.08 -0.22 -0.09 0.08 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.02 0.00 -0.29 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.06 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.07 -0.01 42 1 0.00 0.00 0.00 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.05 -0.10 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.00 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.00 0.01 -0.05 -0.01 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 472.7939 480.3432 535.7277 Red. masses -- 5.4546 3.4420 6.7958 Frc consts -- 0.7184 0.4679 1.1492 IR Inten -- 3.2803 2.6598 11.4121 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.13 -0.04 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.01 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.12 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.03 -0.01 -0.04 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.04 0.07 -0.02 0.01 0.04 -0.09 0.06 -0.04 19 6 0.08 0.29 0.09 0.00 0.06 0.02 0.14 -0.09 0.19 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.15 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.19 23 6 0.03 0.08 0.01 0.00 0.01 0.00 0.06 -0.04 0.04 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.15 0.08 -0.04 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.06 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.09 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.08 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.01 -0.02 34 1 0.06 0.05 0.01 -0.02 -0.10 -0.07 0.25 0.30 0.13 35 1 -0.01 -0.02 0.14 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.13 -0.22 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.20 0.12 -0.20 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.10 0.06 -0.06 41 1 0.07 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.13 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.13 0.10 -0.02 43 1 0.11 0.17 0.04 -0.28 -0.50 -0.18 -0.03 -0.05 0.16 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.00 -0.14 0.15 0.03 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.07 -0.05 0.01 0.03 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.03 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 541.8134 567.7707 568.4604 Red. masses -- 4.5772 5.9725 3.7724 Frc consts -- 0.7917 1.1344 0.7182 IR Inten -- 19.9557 6.3995 2.3650 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.01 -0.01 -0.01 0.03 -0.02 -0.01 2 9 0.00 -0.05 0.11 0.00 0.00 -0.01 -0.03 0.01 -0.06 3 9 -0.08 0.04 -0.02 0.00 -0.01 0.00 -0.02 -0.04 0.03 4 8 0.04 -0.03 0.13 -0.01 0.02 0.00 -0.03 0.08 0.03 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.04 0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 -0.02 -0.01 0.00 9 7 0.06 -0.05 0.04 -0.10 -0.05 0.09 0.00 -0.03 -0.05 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 11 6 -0.02 0.02 0.02 0.00 0.01 0.01 -0.01 0.03 0.04 12 6 0.06 -0.08 -0.10 0.00 -0.03 -0.02 0.04 -0.11 -0.12 13 6 0.06 -0.02 -0.09 -0.02 -0.02 -0.02 -0.04 -0.04 -0.13 14 6 0.09 0.02 -0.03 -0.02 -0.02 0.02 -0.09 0.04 -0.03 15 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 16 6 0.03 0.07 0.01 0.01 0.02 0.03 0.00 0.06 0.00 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 -0.01 0.02 0.02 18 6 -0.05 -0.01 0.00 -0.02 -0.05 -0.01 -0.02 -0.04 0.00 19 6 0.05 0.01 0.07 0.37 0.09 -0.33 -0.06 0.11 0.12 20 6 -0.04 0.03 -0.04 0.02 -0.10 -0.10 -0.03 -0.03 0.03 21 6 -0.02 0.03 -0.06 0.07 0.04 -0.06 0.01 0.02 0.04 22 6 -0.02 0.00 -0.07 -0.12 0.00 0.15 0.03 -0.03 -0.04 23 6 0.01 -0.02 0.01 -0.14 -0.10 0.09 0.00 -0.06 -0.04 24 6 -0.05 0.01 -0.02 -0.15 0.01 0.13 0.04 -0.03 -0.04 25 6 -0.04 0.04 -0.02 0.07 0.05 -0.06 0.01 0.02 0.03 26 6 -0.08 0.06 -0.11 -0.01 -0.04 -0.01 0.01 -0.12 -0.07 27 6 -0.01 -0.03 0.10 0.00 -0.01 -0.01 0.05 -0.06 -0.03 28 6 0.03 -0.02 0.13 0.03 0.06 0.02 0.08 0.16 0.06 29 6 0.08 -0.07 0.04 -0.02 -0.01 0.00 -0.08 -0.04 0.04 30 6 -0.04 0.09 -0.19 0.00 0.00 0.02 -0.02 0.00 0.09 31 6 -0.07 0.13 -0.14 0.03 0.03 0.02 0.08 0.07 0.08 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.04 -0.02 -0.04 33 1 -0.03 0.03 0.05 0.00 0.02 0.02 -0.03 0.07 0.08 34 1 -0.31 -0.31 -0.07 0.08 0.18 0.10 0.06 0.37 0.19 35 1 0.11 0.04 -0.05 -0.03 -0.02 0.03 -0.09 0.05 -0.02 36 1 -0.03 0.05 0.05 -0.03 0.04 0.02 -0.02 0.07 0.03 37 1 0.00 0.04 -0.04 0.12 0.29 -0.18 0.06 0.09 0.09 38 1 -0.07 0.03 -0.07 -0.17 0.23 0.15 0.12 0.01 -0.02 39 1 -0.07 0.03 -0.07 -0.03 0.13 0.28 0.07 0.04 -0.06 40 1 -0.02 0.04 -0.02 0.30 0.17 -0.01 0.00 0.13 0.03 41 1 -0.13 -0.07 0.25 -0.02 -0.07 -0.04 -0.01 -0.19 -0.11 42 1 0.26 -0.25 0.00 -0.09 -0.11 -0.04 -0.28 -0.27 -0.05 43 1 0.05 0.06 -0.40 -0.04 -0.07 0.00 -0.15 -0.17 0.07 44 1 0.03 -0.10 -0.05 -0.01 -0.03 0.02 -0.03 -0.11 0.11 45 1 0.07 -0.16 -0.12 0.03 -0.06 -0.03 0.17 -0.31 -0.16 46 1 -0.02 -0.06 -0.06 0.01 0.02 -0.01 0.06 0.13 0.11 47 1 -0.02 0.06 0.05 0.01 -0.02 -0.06 0.05 -0.06 -0.06 48 1 -0.04 0.00 -0.01 0.03 0.05 0.01 0.09 0.00 0.00 40 41 42 A A A Frequencies -- 569.5829 582.2144 593.8844 Red. masses -- 4.2690 4.5030 1.3094 Frc consts -- 0.8160 0.8993 0.2721 IR Inten -- 11.1051 4.4296 191.2714 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.02 0.02 0.02 0.00 0.00 0.05 -0.01 0.01 0.00 4 8 -0.03 -0.01 -0.02 -0.05 0.03 0.01 -0.01 -0.06 0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 -0.01 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.05 0.04 0.03 -0.03 -0.06 0.02 -0.02 -0.02 13 6 0.03 0.07 -0.01 0.03 0.07 -0.12 0.03 0.00 -0.01 14 6 0.06 0.03 -0.11 0.01 0.08 -0.14 0.00 0.02 -0.02 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.01 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.05 -0.03 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.00 -0.01 19 6 0.03 0.24 0.11 -0.02 -0.15 -0.10 0.00 0.01 0.00 20 6 -0.06 -0.11 0.01 0.09 0.10 -0.01 0.00 0.00 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.01 22 6 0.01 -0.05 -0.03 -0.02 -0.01 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.05 0.04 0.15 0.06 0.00 0.00 0.00 24 6 0.02 -0.05 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.02 0.00 0.09 -0.02 -0.01 0.00 0.00 0.01 28 6 -0.09 -0.15 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.03 0.02 0.01 30 6 -0.02 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.02 0.02 -0.02 32 1 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.04 -0.04 -0.02 0.00 0.02 0.00 -0.01 0.00 34 1 -0.13 -0.15 -0.10 -0.13 0.07 0.01 0.33 0.76 0.49 35 1 0.05 0.01 -0.15 0.00 0.06 -0.16 0.00 0.02 0.01 36 1 -0.02 0.11 0.06 -0.17 0.16 0.09 0.02 -0.02 -0.01 37 1 0.16 0.30 0.10 -0.10 -0.27 -0.12 0.00 0.00 0.01 38 1 0.16 0.15 0.01 -0.19 -0.24 0.02 0.01 0.00 0.01 39 1 0.11 0.17 -0.03 -0.12 -0.25 0.07 0.01 0.00 0.00 40 1 0.11 0.33 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.14 0.03 0.14 0.04 -0.01 0.01 0.03 0.04 42 1 0.13 0.32 0.13 0.01 0.20 0.15 0.10 0.07 0.04 43 1 0.06 0.14 0.11 -0.04 0.06 0.13 0.01 0.02 -0.07 44 1 0.00 0.06 0.04 -0.01 -0.02 0.10 0.02 -0.04 -0.04 45 1 0.00 0.05 0.04 0.12 -0.18 -0.10 -0.01 0.00 -0.02 46 1 -0.05 -0.11 -0.07 -0.01 -0.02 0.03 0.00 0.03 0.06 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.08 -0.15 -0.08 -0.03 -0.18 -0.08 -0.01 -0.05 -0.01 43 44 45 A A A Frequencies -- 625.4234 635.9671 646.4014 Red. masses -- 3.8605 5.3249 4.6763 Frc consts -- 0.8897 1.2689 1.1512 IR Inten -- 7.0207 7.7319 10.1105 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.16 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.01 0.10 -0.06 -0.03 -0.08 -0.04 0.00 5 7 -0.01 0.01 0.02 -0.03 0.05 0.04 -0.04 0.09 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.04 -0.01 -0.17 0.07 -0.03 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.05 0.06 -0.04 0.07 0.11 0.00 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.03 0.12 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.07 0.06 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.07 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.26 0.11 -0.15 0.08 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 -0.01 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.03 -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 0.00 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.04 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.04 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.13 0.00 0.00 0.05 -0.11 -0.04 28 6 0.04 0.08 0.02 0.07 0.14 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.12 -0.10 -0.08 0.05 30 6 0.03 0.02 0.01 0.12 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.15 0.10 -0.24 -0.23 34 1 0.15 0.32 0.21 0.30 0.21 0.15 -0.14 0.05 0.03 35 1 0.07 -0.11 -0.04 0.03 0.15 -0.22 0.14 0.02 -0.02 36 1 0.19 0.41 0.15 -0.15 0.15 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.10 0.01 0.06 -0.06 0.05 0.05 0.04 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.08 0.07 0.03 0.11 0.04 39 1 -0.09 -0.19 -0.06 0.01 -0.05 0.04 0.00 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.04 -0.05 41 1 -0.05 -0.05 -0.03 -0.17 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.08 -0.13 -0.07 -0.03 -0.25 -0.18 -0.20 -0.25 -0.02 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.06 0.08 0.01 0.03 -0.10 -0.04 0.09 0.17 45 1 -0.01 0.07 0.07 -0.17 0.24 0.15 0.06 -0.04 0.02 46 1 -0.06 -0.20 -0.25 0.03 0.08 0.10 -0.09 -0.15 -0.02 47 1 -0.07 0.04 -0.11 0.03 -0.06 0.04 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 0.00 -0.17 -0.07 -0.12 -0.18 -0.04 46 47 48 A A A Frequencies -- 659.5988 666.9709 693.6733 Red. masses -- 7.1590 4.1880 3.6353 Frc consts -- 1.8351 1.0977 1.0306 IR Inten -- 1.7119 26.7332 31.6077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 -0.01 5 7 0.04 -0.05 -0.06 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.17 8 7 0.04 -0.03 -0.05 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.18 -0.18 11 6 -0.03 0.04 0.05 0.11 -0.12 -0.12 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.04 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 0.00 0.00 17 6 0.04 -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 -0.14 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.03 0.00 -0.03 -0.04 0.00 0.01 0.02 27 6 -0.03 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.01 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.03 -0.02 0.01 31 6 0.01 0.01 0.01 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.51 -0.55 33 1 -0.09 0.13 0.15 0.33 -0.38 -0.45 0.11 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.09 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.02 -0.01 -0.03 -0.01 37 1 0.28 -0.12 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.01 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.10 0.05 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 -0.01 -0.14 -0.16 -0.04 0.02 0.02 0.01 45 1 0.03 0.04 0.01 -0.14 -0.17 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.11 -0.15 -0.01 0.02 0.02 48 1 0.00 0.05 0.01 0.08 0.14 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.4173 710.8182 720.9370 Red. masses -- 5.6548 5.6479 5.0079 Frc consts -- 1.6345 1.6813 1.5336 IR Inten -- 13.9350 21.6966 12.4974 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.02 -0.02 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 0.00 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.02 0.10 -0.04 -0.15 -0.10 13 6 -0.02 0.00 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.06 -0.05 0.17 0.11 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.06 0.03 -0.05 -0.04 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.03 0.18 0.09 0.22 0.08 0.09 -0.06 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.22 -0.35 -0.17 42 1 0.06 0.02 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.09 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.25 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.17 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.15 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.25 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.6028 760.4348 772.9347 Red. masses -- 1.9734 4.8283 3.5413 Frc consts -- 0.6309 1.6450 1.2465 IR Inten -- 12.6179 22.8262 36.2388 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.13 -0.04 -0.07 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.07 -0.02 -0.06 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.02 0.02 0.01 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.05 0.04 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.03 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.03 -0.02 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.03 0.03 0.01 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.02 -0.02 0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.02 0.00 -0.02 12 6 0.02 0.00 -0.01 0.32 0.19 -0.03 0.12 -0.02 -0.08 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.07 -0.04 -0.01 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.06 0.11 0.06 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 -0.01 -0.13 -0.03 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.03 0.02 0.02 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.07 0.08 0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.05 -0.01 0.03 22 6 0.03 0.07 0.01 -0.03 0.00 0.01 0.00 0.06 0.03 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.05 -0.08 -0.03 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.03 0.05 -0.03 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.04 0.00 -0.02 -0.05 26 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.09 0.07 0.06 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 -0.16 0.08 0.03 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.04 -0.01 0.08 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.03 0.00 0.06 31 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.02 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.14 -0.15 -0.08 -0.01 -0.06 -0.05 34 1 -0.04 -0.03 -0.02 -0.03 -0.04 -0.02 -0.06 0.04 0.02 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 0.00 -0.03 -0.02 36 1 0.18 0.79 0.29 0.04 0.00 0.01 -0.13 -0.62 -0.22 37 1 -0.11 -0.24 -0.03 -0.03 0.06 -0.02 -0.16 -0.18 -0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.01 0.00 0.03 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.02 -0.02 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.16 -0.21 -0.09 41 1 0.00 0.01 -0.01 0.13 -0.02 -0.08 -0.27 0.04 0.16 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.05 -0.11 0.06 0.09 43 1 0.02 -0.01 0.00 0.04 -0.03 -0.07 -0.04 0.02 0.12 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.10 -0.04 -0.07 45 1 0.03 -0.02 -0.02 0.35 0.14 -0.04 0.08 -0.04 -0.10 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.02 -0.06 -0.06 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.02 0.02 0.00 48 1 0.00 -0.04 0.00 0.11 0.01 -0.03 -0.03 0.01 0.00 55 56 57 A A A Frequencies -- 773.3152 779.8733 788.6700 Red. masses -- 3.1234 4.8644 3.5159 Frc consts -- 1.1005 1.7431 1.2885 IR Inten -- 52.0847 8.4419 9.0939 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.10 -0.04 -0.06 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.06 -0.01 -0.05 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.01 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.04 0.03 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.02 -0.02 0.04 0.03 -0.05 0.16 -0.07 0.03 9 7 -0.02 0.02 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.02 -0.01 0.01 -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 0.11 -0.02 -0.07 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.12 -0.15 15 6 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.01 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.06 -0.11 -0.06 -0.06 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.13 0.02 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.02 -0.07 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.07 -0.09 -0.04 -0.09 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.04 -0.02 -0.05 22 6 0.00 -0.06 -0.03 0.17 -0.03 -0.08 0.03 0.01 -0.03 23 6 0.06 0.08 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.03 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.05 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.08 0.06 0.05 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.14 0.07 0.03 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.04 -0.01 0.06 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.03 0.00 0.05 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 -0.01 -0.06 -0.05 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.04 0.03 0.01 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.03 0.02 -0.02 -0.15 0.08 -0.14 0.24 0.07 36 1 0.15 0.67 0.24 -0.12 -0.38 -0.18 -0.11 -0.17 -0.05 37 1 0.17 0.20 0.05 0.19 -0.29 0.09 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.03 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.02 0.02 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.17 0.23 0.10 0.10 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.23 0.03 0.14 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.09 0.05 0.08 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.04 0.01 0.10 0.05 0.04 0.00 -0.07 -0.06 -0.02 44 1 0.09 -0.03 -0.06 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.08 -0.03 -0.08 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 -0.01 -0.03 -0.02 -0.02 -0.11 -0.17 0.10 0.29 0.37 47 1 -0.01 0.01 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 -0.01 0.00 0.00 -0.03 0.24 0.10 0.16 -0.41 -0.19 58 59 60 A A A Frequencies -- 826.3750 848.7239 856.2818 Red. masses -- 1.4479 1.5727 2.6090 Frc consts -- 0.5826 0.6675 1.1271 IR Inten -- 46.1882 17.7707 16.1313 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.04 -0.08 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 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 0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.04 0.09 0.12 -0.10 0.19 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.04 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 -0.10 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.05 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 -0.01 0.02 0.02 33 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.12 0.22 0.24 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.04 -0.03 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.27 -0.16 0.27 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.08 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.18 -0.26 -0.14 39 1 0.00 0.00 0.00 -0.15 -0.20 -0.05 0.08 0.43 0.02 40 1 0.00 0.00 0.00 -0.11 -0.22 0.00 0.13 0.36 0.12 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.04 0.02 42 1 -0.33 -0.56 -0.21 0.00 0.00 0.01 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.04 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 -0.06 -0.03 61 62 63 A A A Frequencies -- 858.3160 868.6274 883.7813 Red. masses -- 1.4757 1.7598 4.0104 Frc consts -- 0.6405 0.7823 1.8456 IR Inten -- 20.4039 28.9812 23.5497 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.02 0.02 -0.04 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 -0.01 0.01 -0.01 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 -0.01 -0.01 0.02 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.02 0.01 -0.01 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.02 0.01 -0.01 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.17 33 1 -0.36 0.60 0.65 0.01 -0.01 -0.01 -0.06 0.14 0.08 34 1 -0.01 0.00 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.06 0.04 -0.06 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.01 0.05 0.01 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.03 0.04 0.03 -0.12 -0.22 -0.06 -0.01 -0.02 -0.01 39 1 -0.02 -0.09 -0.01 -0.32 -0.59 -0.10 0.00 0.01 0.00 40 1 -0.03 -0.07 -0.02 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 -0.01 0.00 0.00 0.01 0.01 0.16 -0.04 0.03 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.00 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.17 0.03 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.13 0.18 48 1 0.01 0.04 0.02 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 892.8860 894.6264 923.3670 Red. masses -- 1.3633 1.4033 5.2012 Frc consts -- 0.6404 0.6617 2.6128 IR Inten -- 27.1920 7.8206 5.0888 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.62 0.65 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.18 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.18 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.11 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.07 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.04 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.33 0.17 67 68 69 A A A Frequencies -- 941.3708 947.7882 973.4685 Red. masses -- 1.4207 2.4442 6.4979 Frc consts -- 0.7418 1.2937 3.6280 IR Inten -- 3.1338 22.6865 18.8500 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 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.01 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.20 0.35 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.02 0.05 -0.03 0.07 -0.09 0.12 0.01 -0.01 -0.01 13 6 -0.03 -0.02 -0.02 0.03 -0.02 0.03 0.04 0.08 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.03 -0.01 -0.01 -0.11 -0.01 -0.02 0.01 27 6 0.02 0.02 0.05 0.01 0.09 -0.12 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.06 -0.06 -0.07 0.00 -0.11 0.12 -0.01 0.01 -0.04 30 6 0.04 0.10 0.02 0.06 0.01 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.03 -0.01 -0.03 -0.10 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.18 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.04 0.02 35 1 0.01 0.00 -0.02 0.03 0.05 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.10 -0.18 -0.01 -0.08 -0.12 -0.25 -0.05 -0.07 0.04 42 1 0.32 0.54 0.15 0.14 0.25 0.25 0.02 0.04 -0.03 43 1 -0.36 -0.54 -0.15 -0.01 -0.32 -0.30 -0.06 -0.03 0.05 44 1 -0.07 0.06 0.15 0.25 -0.08 -0.38 0.02 0.04 0.07 45 1 0.13 -0.07 -0.05 -0.35 0.27 0.18 0.00 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 47 1 0.00 0.03 0.03 0.01 -0.03 -0.02 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.1566 979.7568 990.5851 Red. masses -- 1.3375 3.5168 1.3263 Frc consts -- 0.7540 1.9890 0.7668 IR Inten -- 0.0484 5.2067 0.3664 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.07 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.08 -0.05 -0.05 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.15 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.02 0.05 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.07 0.05 0.01 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.07 0.06 -0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 -0.09 0.05 0.00 0.01 0.00 0.00 35 1 0.01 0.02 0.03 0.13 0.32 0.36 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.05 -0.11 0.01 0.00 -0.01 0.01 38 1 -0.30 -0.65 -0.09 0.06 0.09 0.07 0.02 0.02 0.00 39 1 0.00 -0.01 0.00 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 -0.01 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.01 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.19 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.01 -0.01 -0.01 -0.19 -0.09 0.00 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.01 -0.03 -0.01 0.07 -0.36 -0.19 0.00 0.00 0.00 48 1 0.01 -0.02 -0.01 0.12 -0.28 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.6416 1024.0016 1033.2302 Red. masses -- 2.8292 2.0935 2.9521 Frc consts -- 1.7060 1.2934 1.8568 IR Inten -- 17.0976 8.3518 8.4083 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 0.04 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.10 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.14 0.11 0.02 0.09 -0.07 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.30 -0.35 -0.16 -0.29 -0.29 -0.20 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.03 -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 -0.02 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.21 0.08 0.00 -0.17 0.01 0.00 0.00 44 1 0.13 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.16 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.12 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.2669 1062.1144 1078.2757 Red. masses -- 3.3659 2.5056 2.4515 Frc consts -- 2.1378 1.6653 1.6793 IR Inten -- 85.1127 45.7287 74.5238 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.10 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.02 0.16 0.00 -0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.05 14 6 -0.01 -0.03 -0.03 0.01 0.02 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 0.00 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.03 0.23 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.13 0.30 -0.21 0.06 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.12 0.17 0.18 -0.27 36 1 0.00 0.01 -0.01 0.18 -0.07 0.07 -0.66 0.27 -0.24 37 1 0.01 0.01 -0.12 0.00 -0.02 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.07 -0.04 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.08 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.14 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.22 -0.22 0.16 0.09 -0.09 0.02 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.10 0.12 -0.01 -0.12 -0.14 47 1 0.01 -0.21 -0.26 0.00 0.22 0.31 -0.02 0.02 -0.05 48 1 0.09 0.30 0.16 -0.09 -0.39 -0.20 -0.04 0.06 0.02 79 80 81 A A A Frequencies -- 1104.7449 1116.5686 1130.6873 Red. masses -- 2.8623 2.0331 1.8516 Frc consts -- 2.0582 1.4934 1.3947 IR Inten -- 48.4792 12.5467 4.1746 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 0.00 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.01 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.17 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.18 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.02 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.07 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 0.00 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.00 0.14 -0.22 -0.12 -0.11 0.42 36 1 0.06 -0.04 0.02 0.28 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.14 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.04 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.12 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.04 0.03 -0.11 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.50 -0.27 -0.02 0.42 -0.24 -0.02 0.44 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.22 -0.18 0.02 0.26 44 1 -0.03 -0.03 -0.03 0.10 0.13 0.01 0.14 0.14 0.01 45 1 -0.04 -0.02 0.03 -0.12 -0.04 0.01 -0.18 -0.12 -0.04 46 1 -0.05 0.15 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.06 0.10 0.25 -0.09 0.04 -0.18 0.02 0.02 0.10 48 1 0.00 -0.32 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.09 82 83 84 A A A Frequencies -- 1145.9651 1152.7426 1171.1512 Red. masses -- 1.3958 1.6397 1.9769 Frc consts -- 1.0800 1.2838 1.5976 IR Inten -- 13.0257 72.1812 33.3144 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.08 8 7 0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.11 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.00 0.50 -0.47 33 1 -0.01 -0.01 0.01 -0.07 -0.12 0.08 0.53 0.37 -0.05 34 1 0.02 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.01 0.02 -0.08 -0.05 -0.02 0.05 -0.04 -0.01 0.05 36 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.00 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.25 -0.01 0.42 0.02 0.00 -0.03 42 1 -0.04 0.02 0.00 0.29 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.02 0.00 -0.03 -0.29 -0.02 0.51 0.03 0.00 -0.05 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.08 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.02 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.9154 1205.3134 1207.8232 Red. masses -- 2.6601 1.3722 1.8971 Frc consts -- 2.1820 1.1745 1.6306 IR Inten -- 26.1192 20.0805 124.1235 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 0.00 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.07 -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 -0.05 32 1 0.02 -0.05 0.06 0.00 -0.01 0.00 -0.04 -0.07 0.04 33 1 -0.16 -0.15 0.04 0.02 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.18 0.09 -0.01 0.02 -0.01 0.00 0.14 -0.05 -0.01 35 1 -0.25 -0.06 0.38 0.01 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.03 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.12 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.13 44 1 -0.11 -0.12 -0.07 0.01 0.03 0.02 0.09 0.20 0.11 45 1 0.06 0.15 0.11 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.05 0.29 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.8362 1231.3925 1237.0142 Red. masses -- 2.2660 2.5680 2.0445 Frc consts -- 2.0095 2.2942 1.8433 IR Inten -- 35.5824 18.2925 5.1559 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 -0.01 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 0.00 0.01 -0.01 6 7 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.00 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.03 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.10 0.07 0.07 0.19 -0.14 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.22 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.13 -0.05 0.00 -0.27 0.12 0.02 -0.10 0.04 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.02 -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 0.13 -0.09 0.23 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.04 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.15 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.06 -0.06 0.03 0.01 0.01 0.01 -0.03 42 1 0.12 -0.06 -0.04 -0.20 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.05 0.17 0.13 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.21 -0.10 0.10 0.31 0.15 0.02 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.2535 1266.1923 1297.6227 Red. masses -- 1.8077 1.5768 6.1592 Frc consts -- 1.6463 1.4895 6.1104 IR Inten -- 19.5082 44.5197 21.4218 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.05 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.04 0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.07 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.01 0.06 -0.04 0.01 -0.09 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.15 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.03 -0.11 30 6 -0.01 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.16 0.50 -0.38 0.02 0.02 -0.02 0.03 0.05 -0.03 33 1 -0.51 -0.42 0.11 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.09 -0.04 0.00 0.00 0.00 0.00 -0.37 0.17 0.01 35 1 0.01 0.02 0.00 -0.08 -0.13 0.01 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.01 0.44 0.15 -0.04 -0.12 42 1 0.05 -0.02 -0.01 0.40 -0.21 -0.06 -0.38 0.26 -0.11 43 1 0.02 0.00 -0.03 0.29 0.05 -0.58 -0.28 0.12 0.11 44 1 0.00 0.07 0.05 0.01 -0.04 -0.04 0.05 0.04 0.01 45 1 -0.10 -0.18 -0.05 0.00 0.11 0.05 -0.04 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.02 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1314.0543 1314.7587 1327.6471 Red. masses -- 3.4895 2.9851 1.4306 Frc consts -- 3.5501 3.0402 1.4857 IR Inten -- 19.2791 41.8980 14.7073 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.02 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.02 -0.02 6 7 -0.03 -0.02 0.00 -0.15 -0.08 0.00 0.03 0.01 0.01 7 7 -0.01 0.02 -0.03 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.02 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.01 0.03 0.22 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.02 0.03 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.02 0.01 -0.05 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.04 -0.02 -0.02 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 23 6 -0.04 0.01 0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.09 0.12 -0.06 0.45 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.04 0.03 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.07 0.02 0.05 -0.03 0.00 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.07 0.12 0.03 0.42 0.71 0.27 36 1 0.13 -0.02 -0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.40 0.02 -0.02 0.08 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.03 0.02 -0.05 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.10 0.05 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.04 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.06 0.08 0.04 0.20 0.23 0.08 0.09 0.12 0.08 45 1 0.01 0.03 0.00 -0.03 -0.03 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.8473 1347.2126 1354.3009 Red. masses -- 2.1889 3.7442 3.7501 Frc consts -- 2.3083 4.0039 4.0525 IR Inten -- 4.2712 0.2321 2.4504 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 0.01 0.00 -0.01 0.03 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.15 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.05 0.01 -0.04 7 7 0.00 0.00 0.00 -0.15 -0.02 -0.07 -0.13 -0.02 -0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.02 -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 0.00 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 0.00 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.13 0.08 -0.02 0.13 -0.09 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.12 -0.06 -0.01 0.14 28 6 0.00 0.00 0.00 0.05 -0.07 0.11 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.11 0.07 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.05 0.01 -0.10 -0.07 -0.01 0.13 31 6 0.00 0.00 0.00 0.06 -0.09 0.13 -0.07 0.09 -0.14 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.02 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 -0.01 0.18 0.08 0.02 34 1 0.01 -0.01 0.00 -0.24 0.11 0.02 -0.25 0.12 0.00 35 1 0.00 0.01 0.03 0.00 -0.04 -0.11 0.06 0.23 0.35 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 37 1 0.15 -0.12 0.39 0.03 -0.03 0.10 -0.01 0.01 -0.03 38 1 0.45 -0.22 0.03 0.09 -0.05 0.02 -0.03 0.02 -0.01 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.07 0.00 0.00 0.02 40 1 -0.36 0.18 -0.08 -0.07 0.03 -0.01 0.02 -0.01 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.07 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.13 -0.06 -0.03 -0.05 0.02 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.43 -0.12 -0.30 -0.37 -0.11 45 1 0.00 0.00 0.00 0.31 0.27 0.11 0.27 0.33 0.14 46 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.02 -0.04 -0.08 47 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.07 -0.03 48 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.05 0.04 100 101 102 A A A Frequencies -- 1358.0947 1380.9019 1386.1777 Red. masses -- 2.8440 1.6693 1.3593 Frc consts -- 3.0906 1.8754 1.5388 IR Inten -- 4.1770 25.7768 9.9971 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 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.04 0.02 -0.06 -0.12 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.01 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.22 -0.09 0.00 -0.01 0.00 0.00 35 1 0.10 -0.06 -0.39 -0.27 -0.05 0.79 -0.18 -0.18 0.16 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.11 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.03 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.05 0.07 0.04 -0.06 -0.12 -0.12 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.05 -0.22 -0.08 0.23 0.58 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.13 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.6033 1414.2661 1439.5263 Red. masses -- 3.4538 1.2197 2.3091 Frc consts -- 4.0090 1.4374 2.8193 IR Inten -- 28.2168 5.8169 13.9855 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 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.03 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.15 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.23 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.13 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.04 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.01 0.25 -0.26 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.20 -0.40 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.62 -0.30 -0.02 35 1 0.00 -0.02 -0.04 0.04 0.03 -0.07 0.21 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.04 0.06 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.28 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.21 0.31 0.18 -0.04 -0.07 -0.04 -0.02 -0.11 -0.16 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.10 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 -0.01 -0.10 -0.03 0.00 -0.53 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.2787 1465.8826 1487.2335 Red. masses -- 3.0853 2.2780 2.2281 Frc consts -- 3.8234 2.8841 2.9036 IR Inten -- 24.6073 81.6706 111.9762 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.07 -0.14 0.09 6 7 0.00 0.00 0.00 -0.03 -0.04 0.03 0.04 0.06 -0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.04 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 -0.08 -0.05 0.05 0.04 0.02 -0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 0.01 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.03 -0.10 -0.01 0.00 0.02 -0.02 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.13 -0.08 0.10 -0.01 0.01 -0.01 -0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.01 0.03 -0.09 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.01 0.00 0.06 -0.04 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.11 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.06 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.05 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.12 0.10 0.03 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.03 0.01 0.00 0.52 -0.24 -0.01 0.56 -0.27 -0.02 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 -0.02 37 1 -0.04 0.09 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 0.00 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.08 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.19 -0.12 0.04 0.10 -0.07 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.29 0.23 -0.40 -0.22 -0.23 0.15 45 1 0.01 0.01 0.00 0.30 -0.19 0.05 0.10 0.46 0.12 46 1 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.02 0.12 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.03 -0.08 48 1 0.01 0.00 0.00 -0.04 0.03 0.00 -0.16 0.02 0.00 109 110 111 A A A Frequencies -- 1494.9466 1500.5620 1505.0185 Red. masses -- 1.3399 1.0757 1.0861 Frc consts -- 1.7642 1.4271 1.4495 IR Inten -- 4.6468 2.6688 24.9838 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 0.00 5 7 0.05 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 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 0.02 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.11 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.08 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.13 -0.07 -0.01 -0.07 0.02 0.00 0.07 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.07 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.03 0.02 -0.01 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.27 -0.17 0.56 0.03 0.03 -0.04 -0.01 -0.02 0.00 45 1 -0.68 0.19 -0.04 0.03 -0.05 -0.01 0.00 0.03 0.01 46 1 0.02 0.03 0.01 0.31 0.39 -0.05 0.20 0.15 -0.57 47 1 -0.02 0.03 -0.04 -0.35 0.36 -0.48 -0.10 0.20 0.34 48 1 -0.04 -0.02 0.00 -0.31 -0.37 -0.08 0.63 -0.16 -0.04 112 113 114 A A A Frequencies -- 1513.5723 1526.0108 1546.4852 Red. masses -- 3.2101 3.2672 6.2876 Frc consts -- 4.3328 4.4827 8.8598 IR Inten -- 2.5248 278.6192 50.5266 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.03 0.06 0.00 0.00 0.00 -0.25 0.14 -0.20 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.06 0.00 0.08 -0.04 0.00 -0.09 0.06 0.00 35 1 0.01 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.35 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.02 -0.03 0.08 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.01 42 1 0.01 -0.01 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.05 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.03 0.08 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.14 -0.21 -0.02 -0.02 0.02 -0.07 -0.06 0.15 47 1 -0.13 0.16 -0.07 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.08 -0.21 -0.05 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.2581 1565.5450 1605.8737 Red. masses -- 3.8483 3.7499 6.8954 Frc consts -- 5.5126 5.4150 10.4769 IR Inten -- 80.5703 13.1460 0.2831 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.25 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.17 0.04 0.00 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.45 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.37 0.20 -0.12 0.26 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.01 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.6958 1659.6510 1671.5718 Red. masses -- 7.2294 5.7155 7.9125 Frc consts -- 11.5219 9.2754 13.0261 IR Inten -- 15.7608 113.2448 3.4807 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.06 -0.11 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.03 -0.14 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.05 0.04 -0.19 43 1 -0.07 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2338.2741 3064.5704 3107.5853 Red. masses -- 12.6835 1.0345 1.0830 Frc consts -- 40.8583 5.7244 6.1621 IR Inten -- 186.9321 26.2508 0.9416 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.16 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.52 0.34 -0.12 -0.06 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3112.8453 3139.6748 3153.2238 Red. masses -- 1.0606 1.1030 1.1034 Frc consts -- 6.0548 6.4061 6.4641 IR Inten -- 16.7434 32.1042 20.9867 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.07 0.04 -0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.20 -0.14 0.06 -0.05 0.04 -0.01 0.12 -0.09 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.51 -0.39 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.08 0.22 -0.65 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.19 0.15 -0.05 0.64 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.61 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.18 0.59 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3171.7593 3207.6023 3215.1888 Red. masses -- 1.1076 1.0886 1.0899 Frc consts -- 6.5650 6.5988 6.6381 IR Inten -- 4.3890 7.4555 3.4936 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.73 -0.32 -0.33 -0.04 0.02 0.02 38 1 0.00 0.00 0.00 -0.09 -0.03 0.49 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.05 -0.02 -0.02 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 -0.02 0.39 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.54 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.09 0.21 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3221.8552 3223.6267 3232.7982 Red. masses -- 1.0894 1.0955 1.0942 Frc consts -- 6.6624 6.7072 6.7374 IR Inten -- 2.7176 8.0808 2.2807 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.42 0.19 0.19 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.84 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.08 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.58 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.57 0.45 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3233.8156 3253.9016 3264.5052 Red. masses -- 1.0964 1.0911 1.0963 Frc consts -- 6.7556 6.8065 6.8837 IR Inten -- 0.9519 7.3122 8.1370 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 0.87 0.06 0.45 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.06 0.11 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.72 -0.56 0.40 0.00 0.00 0.00 42 1 -0.08 -0.23 0.75 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.44 -0.34 0.24 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3277.1617 3282.7414 3581.7081 Red. masses -- 1.0995 1.0949 1.0671 Frc consts -- 6.9576 6.9520 8.0656 IR Inten -- 0.1608 7.0273 671.3439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.14 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.60 -0.37 0.68 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.46 0.88 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7948.26490******************** X 0.07958 0.96516 -0.24928 Y -0.51341 0.25404 0.81968 Z 0.85445 0.06275 0.51574 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01090 0.00342 0.00311 Rotational constants (GHZ): 0.22706 0.07126 0.06480 Zero-point vibrational energy 939340.5 (Joules/Mol) 224.50776 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.45 32.30 34.69 46.91 51.41 (Kelvin) 65.32 86.70 98.94 111.32 131.82 154.16 203.64 218.95 229.73 249.85 270.48 291.57 319.03 323.60 363.20 393.15 410.45 415.75 424.72 453.69 491.37 543.34 559.82 570.81 581.55 589.29 629.43 667.80 680.24 691.11 770.79 779.55 816.89 817.89 819.50 837.68 854.47 899.84 915.01 930.03 949.01 959.62 998.04 1007.74 1022.71 1037.27 1059.81 1094.09 1112.08 1112.63 1122.06 1134.72 1188.97 1221.12 1232.00 1234.92 1249.76 1271.56 1284.66 1287.17 1328.52 1354.42 1363.65 1400.60 1407.35 1409.65 1425.23 1455.52 1473.31 1486.59 1493.83 1528.14 1551.40 1589.48 1606.49 1626.80 1648.79 1658.54 1685.02 1697.63 1734.17 1737.79 1765.14 1771.70 1779.79 1788.76 1821.77 1866.99 1890.63 1891.64 1910.19 1924.86 1938.34 1948.53 1953.99 1986.81 1994.40 2019.47 2034.81 2071.15 2086.62 2109.08 2139.79 2150.89 2158.97 2165.38 2177.69 2195.59 2225.04 2243.42 2252.47 2310.49 2366.35 2387.86 2405.02 3364.25 4409.23 4471.12 4478.68 4517.29 4536.78 4563.45 4615.02 4625.93 4635.53 4638.07 4651.27 4652.73 4681.63 4696.89 4715.10 4723.13 5153.27 Zero-point correction= 0.357776 (Hartree/Particle) Thermal correction to Energy= 0.384375 Thermal correction to Enthalpy= 0.385319 Thermal correction to Gibbs Free Energy= 0.297275 Sum of electronic and zero-point Energies= -1795.083626 Sum of electronic and thermal Energies= -1795.057027 Sum of electronic and thermal Enthalpies= -1795.056083 Sum of electronic and thermal Free Energies= -1795.144127 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.199 101.915 185.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.970 Vibrational 239.421 95.954 104.220 Vibration 1 0.593 1.987 7.412 Vibration 2 0.593 1.985 6.405 Vibration 3 0.593 1.985 6.263 Vibration 4 0.594 1.983 5.664 Vibration 5 0.594 1.982 5.483 Vibration 6 0.595 1.979 5.008 Vibration 7 0.597 1.973 4.449 Vibration 8 0.598 1.969 4.188 Vibration 9 0.599 1.964 3.957 Vibration 10 0.602 1.955 3.625 Vibration 11 0.606 1.944 3.320 Vibration 12 0.615 1.912 2.783 Vibration 13 0.619 1.900 2.645 Vibration 14 0.622 1.892 2.554 Vibration 15 0.627 1.875 2.396 Vibration 16 0.633 1.856 2.248 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.808 1.945 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.713 Vibration 21 0.676 1.723 1.576 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.480 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.644 1.334 Vibration 26 0.721 1.592 1.205 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.004 Vibration 29 0.763 1.477 0.975 Vibration 30 0.769 1.461 0.947 Vibration 31 0.774 1.449 0.928 Vibration 32 0.798 1.388 0.835 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.310 0.730 Vibration 35 0.837 1.294 0.709 Vibration 36 0.891 1.171 0.575 Vibration 37 0.897 1.158 0.561 Vibration 38 0.924 1.101 0.509 Vibration 39 0.924 1.099 0.507 Vibration 40 0.926 1.097 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.952 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.183408-136 -136.736581 -314.847613 Total V=0 0.673839D+28 27.828556 64.077618 Vib (Bot) 0.190496-152 -152.720114 -351.651059 Vib (Bot) 1 0.153248D+02 1.185394 2.729471 Vib (Bot) 2 0.922616D+01 0.965021 2.222043 Vib (Bot) 3 0.858897D+01 0.933941 2.150479 Vib (Bot) 4 0.634976D+01 0.802758 1.848418 Vib (Bot) 5 0.579274D+01 0.762884 1.756606 Vib (Bot) 6 0.455544D+01 0.658530 1.516321 Vib (Bot) 7 0.342669D+01 0.534875 1.231594 Vib (Bot) 8 0.299968D+01 0.477075 1.098506 Vib (Bot) 9 0.266287D+01 0.425350 0.979405 Vib (Bot) 10 0.224355D+01 0.350935 0.808058 Vib (Bot) 11 0.191266D+01 0.281637 0.648493 Vib (Bot) 12 0.143600D+01 0.157153 0.361858 Vib (Bot) 13 0.133160D+01 0.124375 0.286384 Vib (Bot) 14 0.126628D+01 0.102531 0.236087 Vib (Bot) 15 0.115911D+01 0.064126 0.147657 Vib (Bot) 16 0.106538D+01 0.027503 0.063328 Vib (Bot) 17 0.982936D+00 -0.007475 -0.017212 Vib (Bot) 18 0.891397D+00 -0.049929 -0.114965 Vib (Bot) 19 0.877638D+00 -0.056684 -0.130521 Vib (Bot) 20 0.772251D+00 -0.112242 -0.258446 Vib (Bot) 21 0.706084D+00 -0.151144 -0.348022 Vib (Bot) 22 0.672057D+00 -0.172594 -0.397412 Vib (Bot) 23 0.662169D+00 -0.179031 -0.412234 Vib (Bot) 24 0.645978D+00 -0.189782 -0.436989 Vib (Bot) 25 0.597793D+00 -0.223449 -0.514511 Vib (Bot) 26 0.543185D+00 -0.265052 -0.610305 Vib (Bot) 27 0.479561D+00 -0.319156 -0.734885 Vib (Bot) 28 0.461704D+00 -0.335636 -0.772831 Vib (Bot) 29 0.450331D+00 -0.346468 -0.797772 Vib (Bot) 30 0.439600D+00 -0.356943 -0.821891 Vib (Bot) 31 0.432099D+00 -0.364417 -0.839101 Vib (Bot) 32 0.395948D+00 -0.402362 -0.926472 Vib (Bot) 33 0.365194D+00 -0.437476 -1.007325 Vib (Bot) 34 0.355920D+00 -0.448648 -1.033050 Vib (Bot) 35 0.348079D+00 -0.458322 -1.055326 Vib (Bot) 36 0.296931D+00 -0.527344 -1.214254 Vib (Bot) 37 0.291914D+00 -0.534744 -1.231295 Vib (Bot) 38 0.271666D+00 -0.565964 -1.303181 Vib (Bot) 39 0.271152D+00 -0.566787 -1.305074 Vib (Bot) 40 0.270319D+00 -0.568124 -1.308154 Vib (Bot) 41 0.261148D+00 -0.583113 -1.342668 Vib (Bot) 42 0.253009D+00 -0.596864 -1.374330 Vib (V=0) 0.699878D+12 11.845022 27.274172 Vib (V=0) 1 0.158329D+02 1.199561 2.762092 Vib (V=0) 2 0.973970D+01 0.988546 2.276210 Vib (V=0) 3 0.910351D+01 0.959209 2.208660 Vib (V=0) 4 0.686942D+01 0.836920 1.927080 Vib (V=0) 5 0.631428D+01 0.800324 1.842814 Vib (V=0) 6 0.508279D+01 0.706103 1.625861 Vib (V=0) 7 0.396297D+01 0.598021 1.376995 Vib (V=0) 8 0.354107D+01 0.549134 1.264428 Vib (V=0) 9 0.320941D+01 0.506425 1.166086 Vib (V=0) 10 0.279859D+01 0.446939 1.029115 Vib (V=0) 11 0.247693D+01 0.393914 0.907020 Vib (V=0) 12 0.202055D+01 0.305470 0.703371 Vib (V=0) 13 0.192238D+01 0.283840 0.653565 Vib (V=0) 14 0.186142D+01 0.269845 0.621342 Vib (V=0) 15 0.176236D+01 0.246094 0.566653 Vib (V=0) 16 0.167687D+01 0.224500 0.516930 Vib (V=0) 17 0.160280D+01 0.204879 0.471751 Vib (V=0) 18 0.152205D+01 0.182429 0.420059 Vib (V=0) 19 0.151007D+01 0.178998 0.412159 Vib (V=0) 20 0.141998D+01 0.152284 0.350646 Vib (V=0) 21 0.136519D+01 0.135193 0.311294 Vib (V=0) 22 0.133765D+01 0.126343 0.290916 Vib (V=0) 23 0.132974D+01 0.123767 0.284983 Vib (V=0) 24 0.131688D+01 0.119545 0.275263 Vib (V=0) 25 0.127933D+01 0.106983 0.246337 Vib (V=0) 26 0.123828D+01 0.092817 0.213719 Vib (V=0) 27 0.119280D+01 0.076569 0.176308 Vib (V=0) 28 0.118057D+01 0.072090 0.165994 Vib (V=0) 29 0.117290D+01 0.069262 0.159482 Vib (V=0) 30 0.116577D+01 0.066612 0.153381 Vib (V=0) 31 0.116084D+01 0.064772 0.149144 Vib (V=0) 32 0.113779D+01 0.056062 0.129087 Vib (V=0) 33 0.111917D+01 0.048895 0.112584 Vib (V=0) 34 0.111374D+01 0.046785 0.107725 Vib (V=0) 35 0.110923D+01 0.045021 0.103664 Vib (V=0) 36 0.108152D+01 0.034035 0.078370 Vib (V=0) 37 0.107898D+01 0.033012 0.076013 Vib (V=0) 38 0.106904D+01 0.028993 0.066758 Vib (V=0) 39 0.106879D+01 0.028893 0.066528 Vib (V=0) 40 0.106839D+01 0.028732 0.066157 Vib (V=0) 41 0.106409D+01 0.026979 0.062121 Vib (V=0) 42 0.106037D+01 0.025457 0.058617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268033D+08 7.428189 17.104037 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 0.000001516 0.000000935 2 9 0.000000361 0.000001622 0.000001055 3 9 -0.000001181 -0.000000216 -0.000000447 4 8 -0.000000356 -0.000000284 -0.000000212 5 7 0.000001300 -0.000000362 0.000000140 6 7 0.000001331 -0.000001015 -0.000000149 7 7 0.000001960 -0.000001081 -0.000000087 8 7 -0.000000034 0.000000185 0.000000218 9 7 -0.000000271 -0.000002854 -0.000001561 10 6 0.000001781 -0.000001417 -0.000000245 11 6 0.000001578 -0.000000427 0.000000288 12 6 0.000000980 0.000000334 0.000000448 13 6 0.000000062 0.000000355 0.000000296 14 6 -0.000000403 0.000001014 0.000000332 15 6 -0.000001313 0.000001135 0.000000252 16 6 -0.000000507 0.000001020 0.000000299 17 6 0.000000149 0.000000946 0.000000453 18 6 -0.000000264 0.000000213 0.000000248 19 6 -0.000000609 -0.000002087 -0.000001605 20 6 -0.000000140 -0.000000386 -0.000000263 21 6 0.000000196 -0.000000441 -0.000000219 22 6 0.000000255 -0.000001139 -0.000000560 23 6 -0.000000172 -0.000001699 -0.000000886 24 6 -0.000000610 -0.000001590 -0.000000928 25 6 -0.000000588 -0.000000943 -0.000000671 26 6 -0.000000266 0.000000542 0.000000240 27 6 -0.000000584 0.000000097 -0.000000163 28 6 -0.000000805 0.000000298 -0.000000143 29 6 -0.000000581 0.000000795 0.000000385 30 6 -0.000000082 0.000001286 0.000000661 31 6 0.000000088 0.000001208 0.000000563 32 1 0.000001952 -0.000002019 -0.000000534 33 1 0.000001602 0.000000054 0.000000502 34 1 -0.000000333 -0.000000222 -0.000000340 35 1 -0.000000160 0.000001544 0.000000807 36 1 0.000000291 0.000001071 0.000000609 37 1 0.000000529 -0.000000049 0.000000109 38 1 0.000000411 -0.000001133 -0.000000544 39 1 -0.000000969 -0.000001968 -0.000001376 40 1 -0.000000848 -0.000000881 -0.000000745 41 1 -0.000000808 -0.000000390 -0.000000431 42 1 -0.000000673 0.000000929 0.000000333 43 1 0.000000072 0.000001772 0.000001018 44 1 0.000001175 0.000000763 0.000000761 45 1 0.000001015 0.000000179 0.000000431 46 1 -0.000001585 0.000000708 -0.000000078 47 1 -0.000001586 0.000001645 0.000000454 48 1 -0.000001466 0.000001374 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000916 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 0.000000312 RMS 0.000000038 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 --- 0.00129 0.00218 0.00227 0.00313 0.00408 Eigenvalues --- 0.00732 0.00845 0.00991 0.01442 0.01551 Eigenvalues --- 0.01579 0.01627 0.01713 0.01748 0.01837 Eigenvalues --- 0.01882 0.02008 0.02169 0.02215 0.02307 Eigenvalues --- 0.02350 0.02367 0.02399 0.02520 0.02533 Eigenvalues --- 0.02695 0.02724 0.02863 0.02876 0.03242 Eigenvalues --- 0.03643 0.03695 0.03795 0.04324 0.04396 Eigenvalues --- 0.04629 0.04648 0.04776 0.04877 0.05143 Eigenvalues --- 0.05349 0.05801 0.06287 0.06549 0.07261 Eigenvalues --- 0.07672 0.07929 0.07967 0.08408 0.09563 Eigenvalues --- 0.10333 0.10675 0.11196 0.11421 0.11559 Eigenvalues --- 0.11697 0.11919 0.12034 0.12039 0.12259 Eigenvalues --- 0.12865 0.13783 0.14799 0.15476 0.15751 Eigenvalues --- 0.16270 0.17373 0.17465 0.17718 0.17963 Eigenvalues --- 0.18345 0.18811 0.19152 0.19171 0.19419 Eigenvalues --- 0.19573 0.19783 0.19876 0.20961 0.21508 Eigenvalues --- 0.22007 0.22470 0.22689 0.23403 0.23645 Eigenvalues --- 0.25188 0.26178 0.26259 0.27180 0.27722 Eigenvalues --- 0.29067 0.29434 0.30039 0.30543 0.33490 Eigenvalues --- 0.33707 0.34027 0.34231 0.34454 0.34498 Eigenvalues --- 0.34799 0.35050 0.35092 0.35490 0.36038 Eigenvalues --- 0.36376 0.36592 0.36604 0.36816 0.36835 Eigenvalues --- 0.37210 0.37230 0.37577 0.37688 0.37915 Eigenvalues --- 0.38076 0.38326 0.40114 0.41034 0.41744 Eigenvalues --- 0.42357 0.42891 0.43291 0.44896 0.45879 Eigenvalues --- 0.46425 0.46669 0.47186 0.47368 0.47814 Eigenvalues --- 0.48192 0.49426 0.51416 0.51840 0.52561 Eigenvalues --- 0.56708 0.60210 1.23667 Angle between quadratic step and forces= 78.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001446 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 3.31311 0.00000 0.00000 0.00000 0.00000 3.31310 R2 3.26345 0.00000 0.00000 0.00000 0.00000 3.26345 R3 2.57818 0.00000 0.00000 0.00000 0.00000 2.57818 R4 2.55567 0.00000 0.00000 0.00000 0.00000 2.55567 R5 2.67078 0.00000 0.00000 0.00000 0.00000 2.67078 R6 1.84827 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R8 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R9 2.74759 0.00000 0.00000 0.00000 0.00000 2.74758 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50448 0.00000 0.00000 0.00000 0.00000 2.50448 R13 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R14 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R15 2.19994 0.00000 0.00000 0.00000 0.00000 2.19994 R16 2.04381 0.00000 0.00000 0.00000 0.00000 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File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 14:38:54 2023.