Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_opt_diMethylformamide.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-14855.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= 14857. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.98204 7.95331 6.68285 F -2.04596 10.80179 2.77576 F 2.34412 9.40912 -0.12326 O 1.10024 8.43757 4.41423 N 1.1341 11.20386 5.10458 N 2.10861 10.90669 6.00814 N 2.77539 12.59455 4.63966 N -0.48322 7.37785 6.50081 N 3.76553 4.21424 12.03338 C 3.06234 11.76632 5.68407 C 1.55796 12.20796 4.30118 C -0.10405 10.44996 5.08683 C -0.05385 9.20213 4.14495 C -1.34795 8.32703 4.36357 C -1.36159 7.09158 3.43854 C -1.46344 7.87972 5.80223 C -2.1927 7.25787 8.05412 C -0.86682 7.02366 7.78466 C 2.98568 4.69485 11.31597 C 0.12412 6.43674 8.70449 C -0.12574 6.3416 10.08477 C 0.80523 5.77123 10.94184 C 2.02213 5.28433 10.43415 C 2.28603 5.38329 9.05828 C 1.34649 5.95306 8.20813 C 0.04757 9.65826 2.68608 C 1.16423 9.31951 1.9134 C 1.25724 9.75283 0.5962 C 0.27142 10.52604 -0.00461 C -0.84685 10.87316 0.75273 C -0.93624 10.4379 2.06777 H 3.99801 11.80307 6.22561 H 0.95333 12.61939 3.50453 H 0.99363 8.06417 5.31256 H -2.2168 8.94941 4.13107 H -2.74403 7.04366 8.95815 H -1.04956 6.73351 10.49901 H 0.60316 5.70607 12.00596 H 3.22589 5.01102 8.66388 H 1.5512 6.02274 7.14604 H 1.95607 8.72411 2.34869 H 0.38212 10.84521 -1.03509 H -1.64967 11.47427 0.33934 H -0.91901 11.11336 4.79022 H -0.27422 10.12715 6.11512 H -0.46965 6.48326 3.6072 H -2.24694 6.47813 3.63361 H -1.38087 7.39647 2.38857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.757 estimate D2E/DX2 ! ! R2 R(1,17) 1.7283 estimate D2E/DX2 ! ! R3 R(2,31) 1.3657 estimate D2E/DX2 ! ! R4 R(3,28) 1.348 estimate D2E/DX2 ! ! R5 R(4,13) 1.4103 estimate D2E/DX2 ! ! R6 R(4,34) 0.9787 estimate D2E/DX2 ! ! R7 R(5,6) 1.3618 estimate D2E/DX2 ! ! R8 R(5,11) 1.354 estimate D2E/DX2 ! ! R9 R(5,12) 1.4497 estimate D2E/DX2 ! ! R10 R(6,10) 1.3242 estimate D2E/DX2 ! ! R11 R(7,10) 1.3635 estimate D2E/DX2 ! ! R12 R(7,11) 1.3214 estimate D2E/DX2 ! ! R13 R(8,16) 1.3041 estimate D2E/DX2 ! ! R14 R(8,18) 1.386 estimate D2E/DX2 ! ! R15 R(9,19) 1.1635 estimate D2E/DX2 ! ! R16 R(10,32) 1.0817 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5642 estimate D2E/DX2 ! ! R19 R(12,44) 1.0919 estimate D2E/DX2 ! ! R20 R(12,45) 1.0911 estimate D2E/DX2 ! ! R21 R(13,14) 1.5774 estimate D2E/DX2 ! ! R22 R(13,26) 1.5319 estimate D2E/DX2 ! ! R23 R(14,15) 1.5434 estimate D2E/DX2 ! ! R24 R(14,16) 1.511 estimate D2E/DX2 ! ! R25 R(14,35) 1.0938 estimate D2E/DX2 ! ! R26 R(15,46) 1.0927 estimate D2E/DX2 ! ! R27 R(15,47) 1.0946 estimate D2E/DX2 ! ! R28 R(15,48) 1.0935 estimate D2E/DX2 ! ! R29 R(17,18) 1.3731 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4739 estimate D2E/DX2 ! ! R32 R(19,23) 1.433 estimate D2E/DX2 ! ! R33 R(20,21) 1.4059 estimate D2E/DX2 ! ! R34 R(20,25) 1.4052 estimate D2E/DX2 ! ! R35 R(21,22) 1.388 estimate D2E/DX2 ! ! R36 R(21,37) 1.0857 estimate D2E/DX2 ! ! R37 R(22,23) 1.4056 estimate D2E/DX2 ! ! R38 R(22,38) 1.0851 estimate D2E/DX2 ! ! R39 R(23,24) 1.4044 estimate D2E/DX2 ! ! R40 R(24,25) 1.3893 estimate D2E/DX2 ! ! R41 R(24,39) 1.0851 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3995 estimate D2E/DX2 ! ! R44 R(26,31) 1.3993 estimate D2E/DX2 ! ! R45 R(27,28) 1.3898 estimate D2E/DX2 ! ! R46 R(27,41) 1.0821 estimate D2E/DX2 ! ! R47 R(28,29) 1.3895 estimate D2E/DX2 ! ! R48 R(29,30) 1.3945 estimate D2E/DX2 ! ! R49 R(29,42) 1.0844 estimate D2E/DX2 ! ! R50 R(30,31) 1.3881 estimate D2E/DX2 ! ! R51 R(30,43) 1.0848 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2018 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.035 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.3606 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3861 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.2208 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2024 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2627 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.7383 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4796 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.5016 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0171 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.6939 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9707 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3338 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.2542 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9545 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9921 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1859 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6615 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.624 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1066 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.1287 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8026 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.4373 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.7575 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.5781 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.6079 estimate D2E/DX2 ! ! A28 A(13,14,16) 111.0316 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.852 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4504 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.7272 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.0666 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.2363 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4224 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6362 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7056 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5302 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2466 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.4085 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.0639 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.5065 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7282 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.7066 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5486 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9194 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.5883 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4868 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3411 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.0971 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5614 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.9849 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0925 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.913 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0003 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3519 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6457 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1566 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3633 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4799 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0866 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6469 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2664 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8839 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2291 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.886 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.4334 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6947 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.8641 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0794 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6656 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.254 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7067 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8921 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4012 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2056 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.148 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6463 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2164 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6311 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1525 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3856 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.381 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2332 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8872 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1619 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0385 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.3641 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.387 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.252 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.8797 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.8906 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.0045 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.1719 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 178.305 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.2849 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.8545 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -178.1758 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.2547 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.2003 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.7959 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 30.0723 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 87.4928 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -35.511 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -152.2346 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.011 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5152 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1527 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6709 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.256 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8077 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3226 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.6799 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6382 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.96 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.1446 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.3356 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2809 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.5345 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -68.2021 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 52.9825 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5022 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.8076 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.6054 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.1721 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.0212 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5658 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6567 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 57.9977 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.5893 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.3668 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.426 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.624 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9161 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0339 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2507 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.7993 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.6488 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.7807 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4019 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.6667 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.4652 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2826 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.4938 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.3744 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.443 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.5616 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.2173 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.7829 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.4382 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.469 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.3098 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6534 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7848 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8504 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2811 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.51 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -14.7308 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.403 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.3562 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1286 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.0121 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6341 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.2251 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2836 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3527 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4822 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8815 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3249 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.795 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.5476 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9226 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9987 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1455 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5248 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3284 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8521 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0381 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2951 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8147 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0234 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6573 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8661 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2322 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.1098 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5347 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1003 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5442 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8121 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.0596 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7973 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0745 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9202 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0617 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4374 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5806 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9916 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0895 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0098 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0375 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9683 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9551 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.114 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8686 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0056 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1988 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281379 0.0714756 0.0646385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1099694527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01090 SCF Done: E(RB3LYP) = -1795.44362950 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93049 -24.72240 -24.71215 -19.15410 -14.42687 Alpha occ. eigenvalues -- -14.36229 -14.35707 -14.34509 -14.33098 -10.28367 Alpha occ. eigenvalues -- -10.27991 -10.27705 -10.27299 -10.25705 -10.24509 Alpha occ. eigenvalues -- -10.24179 -10.24021 -10.24001 -10.23664 -10.23350 Alpha occ. eigenvalues -- -10.22681 -10.22227 -10.22083 -10.21828 -10.21779 Alpha occ. eigenvalues -- -10.21167 -10.21107 -10.20943 -10.20833 -10.20596 Alpha occ. eigenvalues -- -10.18612 -7.99162 -5.95544 -5.95180 -5.94898 Alpha occ. eigenvalues -- -1.22913 -1.22458 -1.08100 -1.03920 -0.98361 Alpha occ. eigenvalues -- -0.91646 -0.90902 -0.88111 -0.87936 -0.84727 Alpha occ. eigenvalues -- -0.82658 -0.81422 -0.80197 -0.77887 -0.76832 Alpha occ. eigenvalues -- -0.75874 -0.74272 -0.73359 -0.67728 -0.66318 Alpha occ. eigenvalues -- -0.64755 -0.63486 -0.62998 -0.62744 -0.60804 Alpha occ. eigenvalues -- -0.59752 -0.59394 -0.56390 -0.56181 -0.54486 Alpha occ. eigenvalues -- -0.53967 -0.53672 -0.52326 -0.51676 -0.50043 Alpha occ. eigenvalues -- -0.49229 -0.48180 -0.47797 -0.47246 -0.46526 Alpha occ. eigenvalues -- -0.46358 -0.46149 -0.45192 -0.44474 -0.44249 Alpha occ. eigenvalues -- -0.43872 -0.43474 -0.43236 -0.42802 -0.42550 Alpha occ. eigenvalues -- -0.41919 -0.41022 -0.40466 -0.40290 -0.38611 Alpha occ. eigenvalues -- -0.38497 -0.38054 -0.38020 -0.37369 -0.36991 Alpha occ. eigenvalues -- -0.36528 -0.35853 -0.35469 -0.35047 -0.34350 Alpha occ. eigenvalues -- -0.33887 -0.33543 -0.30323 -0.30285 -0.29271 Alpha occ. eigenvalues -- -0.28824 -0.28695 -0.28490 -0.27352 -0.26854 Alpha occ. eigenvalues -- -0.26346 -0.24587 -0.23495 Alpha virt. eigenvalues -- -0.06817 -0.03769 -0.02509 -0.01899 -0.00609 Alpha virt. eigenvalues -- 0.00260 0.00632 0.02670 0.02883 0.04799 Alpha virt. eigenvalues -- 0.07484 0.08116 0.09286 0.09754 0.10066 Alpha virt. eigenvalues -- 0.11387 0.11877 0.12642 0.12823 0.13440 Alpha virt. eigenvalues -- 0.14359 0.14438 0.14689 0.15091 0.16102 Alpha virt. eigenvalues -- 0.16160 0.16559 0.17071 0.17187 0.17310 Alpha virt. eigenvalues -- 0.17760 0.18723 0.19112 0.19866 0.20502 Alpha virt. eigenvalues -- 0.21811 0.22067 0.22230 0.22754 0.23934 Alpha virt. eigenvalues -- 0.24217 0.25052 0.25845 0.26083 0.27000 Alpha virt. eigenvalues -- 0.28107 0.29436 0.29531 0.30332 0.30930 Alpha virt. eigenvalues -- 0.32025 0.32386 0.33237 0.34097 0.35611 Alpha virt. eigenvalues -- 0.36215 0.37823 0.38178 0.38990 0.39472 Alpha virt. eigenvalues -- 0.41887 0.42664 0.43635 0.45743 0.46997 Alpha virt. eigenvalues -- 0.47818 0.48390 0.49008 0.49702 0.50292 Alpha virt. eigenvalues -- 0.50739 0.51705 0.52102 0.52282 0.52859 Alpha virt. eigenvalues -- 0.53546 0.53677 0.54120 0.54863 0.55112 Alpha virt. eigenvalues -- 0.55609 0.56038 0.56341 0.57184 0.57336 Alpha virt. eigenvalues -- 0.57582 0.57777 0.58028 0.58649 0.58931 Alpha virt. eigenvalues -- 0.59053 0.59561 0.59785 0.60796 0.61281 Alpha virt. eigenvalues -- 0.62145 0.62448 0.63337 0.64247 0.64462 Alpha virt. eigenvalues -- 0.64737 0.64803 0.65131 0.66136 0.66991 Alpha virt. eigenvalues -- 0.68669 0.69069 0.69564 0.70333 0.71171 Alpha virt. eigenvalues -- 0.71411 0.72638 0.73102 0.74286 0.75427 Alpha virt. eigenvalues -- 0.76174 0.76330 0.77086 0.77221 0.77540 Alpha virt. eigenvalues -- 0.78253 0.78501 0.78610 0.79151 0.80351 Alpha virt. eigenvalues -- 0.80704 0.80885 0.81216 0.81655 0.82708 Alpha virt. eigenvalues -- 0.82773 0.83091 0.83765 0.84488 0.85160 Alpha virt. eigenvalues -- 0.85477 0.85945 0.86522 0.86892 0.87355 Alpha virt. eigenvalues -- 0.87737 0.88171 0.88939 0.89444 0.90515 Alpha virt. eigenvalues -- 0.91217 0.91340 0.92585 0.92840 0.93360 Alpha virt. eigenvalues -- 0.94376 0.95205 0.95593 0.96792 0.97250 Alpha virt. eigenvalues -- 0.98675 0.99134 1.00365 1.00948 1.01258 Alpha virt. eigenvalues -- 1.01812 1.03700 1.05645 1.07268 1.08475 Alpha virt. eigenvalues -- 1.09532 1.09986 1.10230 1.10812 1.12043 Alpha virt. eigenvalues -- 1.12935 1.13675 1.15415 1.15995 1.16663 Alpha virt. eigenvalues -- 1.18355 1.18993 1.19646 1.19967 1.21367 Alpha virt. eigenvalues -- 1.22043 1.22565 1.23834 1.26173 1.26823 Alpha virt. eigenvalues -- 1.27054 1.27635 1.28274 1.29763 1.30906 Alpha virt. eigenvalues -- 1.32621 1.32978 1.33591 1.34811 1.34934 Alpha virt. eigenvalues -- 1.35815 1.36107 1.36826 1.37405 1.37780 Alpha virt. eigenvalues -- 1.37970 1.38696 1.39680 1.39864 1.41542 Alpha virt. eigenvalues -- 1.42274 1.42666 1.43353 1.45017 1.45998 Alpha virt. eigenvalues -- 1.46326 1.47624 1.48683 1.49117 1.49584 Alpha virt. eigenvalues -- 1.50223 1.51306 1.52100 1.52618 1.53502 Alpha virt. eigenvalues -- 1.54528 1.56496 1.58372 1.59770 1.61600 Alpha virt. eigenvalues -- 1.63061 1.65495 1.66139 1.67220 1.68661 Alpha virt. eigenvalues -- 1.69119 1.72310 1.73924 1.74190 1.75174 Alpha virt. eigenvalues -- 1.76063 1.76673 1.77013 1.77993 1.78709 Alpha virt. eigenvalues -- 1.79512 1.79600 1.81135 1.81314 1.82054 Alpha virt. eigenvalues -- 1.82472 1.83320 1.83726 1.85079 1.85656 Alpha virt. eigenvalues -- 1.86180 1.87357 1.87743 1.88795 1.89870 Alpha virt. eigenvalues -- 1.90923 1.91038 1.92029 1.92483 1.92736 Alpha virt. eigenvalues -- 1.93097 1.93202 1.93648 1.94219 1.95525 Alpha virt. eigenvalues -- 1.95635 1.96041 1.96418 1.97245 1.97518 Alpha virt. eigenvalues -- 1.99461 2.00091 2.01573 2.01882 2.03962 Alpha virt. eigenvalues -- 2.04463 2.05553 2.05819 2.06083 2.06930 Alpha virt. eigenvalues -- 2.08424 2.08888 2.09598 2.10350 2.10548 Alpha virt. eigenvalues -- 2.10935 2.12605 2.13236 2.14207 2.14942 Alpha virt. eigenvalues -- 2.15673 2.17017 2.20007 2.21073 2.21940 Alpha virt. eigenvalues -- 2.22254 2.23401 2.23591 2.25421 2.25882 Alpha virt. eigenvalues -- 2.26523 2.27198 2.27994 2.28746 2.29229 Alpha virt. eigenvalues -- 2.29787 2.31200 2.31539 2.31898 2.32575 Alpha virt. eigenvalues -- 2.33729 2.34150 2.35213 2.35518 2.36274 Alpha virt. eigenvalues -- 2.38381 2.38688 2.39386 2.39659 2.40158 Alpha virt. eigenvalues -- 2.40444 2.41994 2.43262 2.44144 2.45239 Alpha virt. eigenvalues -- 2.46489 2.47961 2.48248 2.48860 2.49374 Alpha virt. eigenvalues -- 2.49756 2.50526 2.50793 2.52469 2.53191 Alpha virt. eigenvalues -- 2.54754 2.56255 2.56709 2.56976 2.58141 Alpha virt. eigenvalues -- 2.58368 2.59112 2.60466 2.61358 2.61988 Alpha virt. eigenvalues -- 2.62448 2.63824 2.64166 2.64548 2.65134 Alpha virt. eigenvalues -- 2.65363 2.67832 2.68056 2.69112 2.69474 Alpha virt. eigenvalues -- 2.70656 2.72218 2.73527 2.74500 2.74707 Alpha virt. eigenvalues -- 2.76252 2.77434 2.78726 2.80157 2.81150 Alpha virt. eigenvalues -- 2.81831 2.82767 2.83561 2.85536 2.87267 Alpha virt. eigenvalues -- 2.88280 2.89808 2.90526 2.92031 2.93102 Alpha virt. eigenvalues -- 2.94929 2.96110 3.00726 3.02511 3.04630 Alpha virt. eigenvalues -- 3.04697 3.05521 3.06746 3.07590 3.11275 Alpha virt. eigenvalues -- 3.12719 3.16490 3.16741 3.18530 3.20142 Alpha virt. eigenvalues -- 3.21856 3.24358 3.25139 3.28344 3.32146 Alpha virt. eigenvalues -- 3.34970 3.35252 3.37516 3.38625 3.44751 Alpha virt. eigenvalues -- 3.45848 3.46584 3.47149 3.48272 3.50137 Alpha virt. eigenvalues -- 3.51201 3.55317 3.56883 3.75512 3.77653 Alpha virt. eigenvalues -- 3.82020 3.94059 4.01398 4.03567 4.03855 Alpha virt. eigenvalues -- 4.07874 4.09401 4.11129 4.13051 4.13868 Alpha virt. eigenvalues -- 4.16780 4.20114 4.22293 4.24765 4.29277 Alpha virt. eigenvalues -- 4.31634 4.35919 4.38302 4.41199 4.42352 Alpha virt. eigenvalues -- 4.43050 4.45499 4.50964 4.61657 4.62515 Alpha virt. eigenvalues -- 4.66001 4.73585 4.83695 4.89106 5.26296 Alpha virt. eigenvalues -- 5.69619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339431 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101638 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.090814 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.235102 -0.002240 0.002884 5 N -0.000006 -0.000012 0.000000 -0.002240 6.671059 0.287343 6 N -0.000003 -0.000001 0.000000 0.002884 0.287343 6.796059 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075024 -0.065532 8 N -0.081036 0.000000 0.000000 -0.014176 -0.000020 -0.000041 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000307 -0.111043 0.465768 11 C 0.000000 -0.000013 0.000000 0.000632 0.386771 -0.101656 12 C 0.001221 -0.006748 0.000000 -0.056283 0.250945 -0.050721 13 C 0.001305 0.001563 -0.000029 0.225381 -0.048023 -0.002251 14 C -0.054779 -0.007207 0.000000 -0.044952 0.003517 0.000008 15 C 0.000492 -0.000124 0.000000 -0.005902 -0.000079 0.000000 16 C 0.298574 0.000254 0.000000 -0.009558 0.000098 -0.000044 17 C 0.306335 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075092 0.000000 0.000000 0.000427 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004047 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000272 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000192 -0.059664 0.003454 -0.045615 -0.003449 -0.000051 27 C 0.000003 0.002801 -0.038820 -0.008155 0.000915 0.000021 28 C 0.000000 -0.000045 0.289648 0.000740 -0.000009 0.000001 29 C 0.000000 0.002828 -0.043778 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042418 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278680 0.000107 0.002937 -0.000945 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005626 -0.049073 33 H 0.000000 -0.000064 0.000000 0.000023 -0.042877 0.003730 34 H 0.001036 0.000001 0.000000 0.278214 -0.000778 0.003281 35 H -0.002071 0.016414 0.000000 0.003514 0.000008 -0.000002 36 H -0.029797 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000103 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000849 0.016917 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001098 0.000000 0.000000 0.000000 43 H 0.000000 0.000021 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015251 0.000000 0.003272 -0.031449 0.003028 45 H -0.000662 0.000122 0.000000 -0.002174 -0.033653 0.005007 46 H 0.000127 -0.000005 0.000000 0.011783 -0.000001 0.000000 47 H 0.003011 -0.000002 0.000000 0.000163 0.000001 0.000000 48 H -0.000252 0.000045 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081036 0.000000 0.000000 0.000000 0.001221 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006748 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014176 0.000000 0.000307 0.000632 -0.056283 5 N -0.075024 -0.000020 0.000000 -0.111043 0.386771 0.250945 6 N -0.065532 -0.000041 0.000000 0.465768 -0.101656 -0.050721 7 N 6.753961 0.000000 0.000000 0.451870 0.506024 0.005807 8 N 0.000000 6.963278 0.000000 0.000000 -0.000003 -0.005123 9 N 0.000000 0.000000 6.733305 0.000000 0.000000 0.000000 10 C 0.451870 0.000000 0.000000 4.690068 -0.116108 0.008073 11 C 0.506024 -0.000003 0.000000 -0.116108 4.684747 -0.036816 12 C 0.005807 -0.005123 0.000000 0.008073 -0.036816 5.035939 13 C -0.000001 -0.003317 0.000000 0.000278 -0.003522 0.330376 14 C 0.000000 -0.056970 0.000000 0.000005 0.000103 -0.062229 15 C 0.000000 -0.005218 0.000000 0.000000 0.000000 0.004653 16 C 0.000000 0.405526 0.000000 0.000001 -0.000009 -0.007876 17 C 0.000000 -0.099123 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399796 0.000000 0.000000 0.000000 0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.557586 -0.022604 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022604 0.553739 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574611 -0.028496 -0.027030 47 H 0.000000 0.000000 -0.000003 -0.028496 0.582972 -0.027631 48 H -0.000001 -0.000006 -0.000005 -0.027030 -0.027631 0.577561 Mulliken charges: 1 1 S 0.288322 2 F -0.303233 3 F -0.302684 4 O -0.592838 5 N -0.256653 6 N -0.297741 7 N -0.502482 8 N -0.517078 9 N -0.531705 10 C 0.207384 11 C 0.280152 12 C -0.075568 13 C 0.269458 14 C -0.118023 15 C -0.311327 16 C 0.087070 17 C -0.341994 18 C 0.265364 19 C 0.256195 20 C 0.101588 21 C -0.132836 22 C -0.091685 23 C 0.093355 24 C -0.088091 25 C -0.123047 26 C -0.001892 27 C -0.163750 28 C 0.353839 29 C -0.145346 30 C -0.136904 31 C 0.312017 32 H 0.128476 33 H 0.156068 34 H 0.335997 35 H 0.133345 36 H 0.171592 37 H 0.122729 38 H 0.133340 39 H 0.132371 40 H 0.128376 41 H 0.136089 42 H 0.130895 43 H 0.133895 44 H 0.152053 45 H 0.151879 46 H 0.127176 47 H 0.121704 48 H 0.124146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288322 2 F -0.303233 3 F -0.302684 4 O -0.256842 5 N -0.256653 6 N -0.297741 7 N -0.502482 8 N -0.517078 9 N -0.531705 10 C 0.335861 11 C 0.436220 12 C 0.228364 13 C 0.269458 14 C 0.015322 15 C 0.061700 16 C 0.087070 17 C -0.170403 18 C 0.265364 19 C 0.256195 20 C 0.101588 21 C -0.010106 22 C 0.041655 23 C 0.093355 24 C 0.044280 25 C 0.005329 26 C -0.001892 27 C -0.027661 28 C 0.353839 29 C -0.014451 30 C -0.003009 31 C 0.312017 Electronic spatial extent (au): = 100098.0620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9532 Y= 1.0063 Z= -3.3220 Tot= 11.4900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.1501 YY= -187.8592 ZZ= -233.7290 XY= -88.6793 XZ= -83.9106 YZ= -7.1252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0960 YY= 19.3869 ZZ= -26.4829 XY= -88.6793 XZ= -83.9106 YZ= -7.1252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.7661 YYY= -4963.8135 ZZZ= -3909.3824 XYY= -921.7421 XXY= -1670.1882 XXZ= -1207.1100 XZZ= -948.5436 YZZ= -1559.2223 YYZ= -1185.6384 XYZ= -516.2834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4115.0856 YYYY= -91463.5163 ZZZZ= -59149.7485 XXXY= -2147.2035 XXXZ= -2776.8204 YYYX= -10870.5598 YYYZ= -26755.0791 ZZZX= -11966.7978 ZZZY= -23913.9719 XXYY= -16069.6438 XXZZ= -10859.5998 YYZZ= -21588.1225 XXYZ= -8415.2379 YYXZ= -4602.2407 ZZXY= -5053.1702 N-N= 3.103109969453D+03 E-N=-1.040703309395D+04 KE= 1.781552835315D+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 0.001255085 -0.000671737 0.000688289 2 9 0.001423018 -0.000554006 -0.000340567 3 9 0.003013188 -0.000942284 -0.001620463 4 8 0.002534066 -0.000878328 0.003824894 5 7 0.001736130 0.001950284 -0.001723812 6 7 0.000420406 0.001411081 -0.001486351 7 7 0.002675635 -0.000071719 0.001364327 8 7 0.002251653 0.000102639 -0.000689158 9 7 0.001219860 -0.000652930 0.001032184 10 6 0.003424318 0.000229026 0.002134901 11 6 -0.005719336 -0.002305157 -0.001041735 12 6 -0.003183194 -0.000701334 0.000028894 13 6 -0.001985286 0.000502537 -0.000696899 14 6 -0.000282769 0.000293858 -0.000050008 15 6 0.000049613 -0.000146082 -0.000573624 16 6 -0.001851774 0.000672486 0.000141126 17 6 -0.000498011 -0.000117620 0.000422505 18 6 -0.000505796 0.000377690 -0.000172380 19 6 -0.001867631 0.001067247 -0.001733342 20 6 -0.000315787 -0.000036907 -0.000235744 21 6 -0.001056920 0.000542825 0.001155488 22 6 -0.000463456 -0.000035560 0.001710634 23 6 -0.000322459 0.000171036 -0.000209688 24 6 0.001790483 -0.000536107 -0.001042088 25 6 0.000772877 -0.000132407 -0.000417077 26 6 -0.000117071 0.000231711 0.000217009 27 6 0.000805267 0.000056444 -0.000414540 28 6 -0.003906073 0.001168818 0.002288152 29 6 0.000474991 -0.000003704 -0.000644688 30 6 -0.000318255 0.000173497 -0.000085048 31 6 -0.000932829 0.000356921 0.000219071 32 1 0.000000271 -0.000043418 0.000083399 33 1 -0.000086581 -0.000382399 0.000691174 34 1 -0.001271232 -0.000449055 -0.002329292 35 1 0.000712983 -0.000346408 0.000191554 36 1 -0.000136993 0.000263053 -0.000399174 37 1 0.000684709 -0.000483205 -0.000082418 38 1 -0.000417304 0.000235053 -0.000567614 39 1 -0.000475846 0.000170637 -0.000274183 40 1 0.000192779 -0.000319103 0.000435065 41 1 -0.000306497 -0.000064629 -0.000404830 42 1 -0.000409335 0.000022418 0.000374848 43 1 0.000549218 -0.000271633 -0.000017455 44 1 0.000658096 -0.000601415 0.000400008 45 1 -0.000406534 0.000179941 -0.000715863 46 1 -0.000465206 0.000051876 0.000043184 47 1 0.000846220 0.000772294 -0.000112401 48 1 -0.000188689 -0.000256224 0.000633738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005719336 RMS 0.001197087 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 0.004740792 RMS 0.000733486 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-8.41309429D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05245843 RMS(Int)= 0.00066262 Iteration 2 RMS(Cart)= 0.00107047 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00060 0.00000 -0.00206 -0.00205 3.31820 R2 3.26605 -0.00099 0.00000 -0.00315 -0.00316 3.26290 R3 2.58080 -0.00148 0.00000 -0.00285 -0.00285 2.57794 R4 2.54733 0.00353 0.00000 0.00636 0.00636 2.55369 R5 2.66511 0.00204 0.00000 0.00463 0.00463 2.66973 R6 1.84942 -0.00183 0.00000 -0.00353 -0.00353 1.84589 R7 2.57336 0.00148 0.00000 0.00245 0.00245 2.57581 R8 2.55869 -0.00281 0.00000 -0.00542 -0.00542 2.55327 R9 2.73958 0.00250 0.00000 0.00652 0.00652 2.74610 R10 2.50245 0.00042 0.00000 0.00073 0.00074 2.50318 R11 2.57662 0.00028 0.00000 0.00091 0.00091 2.57753 R12 2.49712 0.00474 0.00000 0.00785 0.00785 2.50497 R13 2.46442 0.00081 0.00000 0.00128 0.00129 2.46570 R14 2.61908 0.00050 0.00000 0.00113 0.00113 2.62021 R15 2.19877 0.00172 0.00000 0.00137 0.00137 2.20014 R16 2.04412 0.00004 0.00000 0.00011 0.00011 2.04423 R17 2.04361 -0.00061 0.00000 -0.00169 -0.00169 2.04193 R18 2.95592 -0.00041 0.00000 -0.00156 -0.00156 2.95436 R19 2.06339 -0.00097 0.00000 -0.00278 -0.00278 2.06060 R20 2.06193 -0.00066 0.00000 -0.00191 -0.00191 2.06002 R21 2.98092 -0.00134 0.00000 -0.00523 -0.00523 2.97568 R22 2.89483 0.00048 0.00000 0.00163 0.00163 2.89646 R23 2.91667 -0.00033 0.00000 -0.00118 -0.00118 2.91549 R24 2.85541 -0.00043 0.00000 -0.00136 -0.00136 2.85405 R25 2.06690 -0.00080 0.00000 -0.00233 -0.00233 2.06457 R26 2.06497 -0.00040 0.00000 -0.00116 -0.00116 2.06380 R27 2.06854 -0.00114 0.00000 -0.00331 -0.00331 2.06523 R28 2.06644 -0.00068 0.00000 -0.00196 -0.00196 2.06448 R29 2.59478 0.00015 0.00000 0.00029 0.00029 2.59507 R30 2.04153 -0.00032 0.00000 -0.00088 -0.00088 2.04065 R31 2.78536 -0.00031 0.00000 -0.00087 -0.00087 2.78449 R32 2.70801 -0.00104 0.00000 -0.00255 -0.00255 2.70546 R33 2.65684 0.00087 0.00000 0.00194 0.00193 2.65878 R34 2.65540 0.00108 0.00000 0.00239 0.00239 2.65779 R35 2.62297 -0.00055 0.00000 -0.00114 -0.00114 2.62182 R36 2.05158 -0.00079 0.00000 -0.00223 -0.00223 2.04935 R37 2.65617 0.00093 0.00000 0.00210 0.00210 2.65827 R38 2.05053 -0.00049 0.00000 -0.00139 -0.00139 2.04914 R39 2.65401 0.00076 0.00000 0.00170 0.00170 2.65571 R40 2.62538 -0.00065 0.00000 -0.00137 -0.00137 2.62401 R41 2.05057 -0.00037 0.00000 -0.00105 -0.00105 2.04952 R42 2.04823 -0.00041 0.00000 -0.00115 -0.00115 2.04708 R43 2.64475 0.00028 0.00000 0.00063 0.00063 2.64538 R44 2.64429 -0.00029 0.00000 -0.00062 -0.00061 2.64367 R45 2.62626 -0.00029 0.00000 -0.00060 -0.00060 2.62566 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00021 0.00000 -0.00045 -0.00045 2.62531 R48 2.63520 -0.00037 0.00000 -0.00081 -0.00081 2.63438 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04820 R50 2.62310 0.00001 0.00000 0.00002 0.00002 2.62312 R51 2.04993 -0.00055 0.00000 -0.00155 -0.00155 2.04838 A1 1.55686 0.00043 0.00000 0.00123 0.00124 1.55811 A2 1.86811 -0.00137 0.00000 -0.00849 -0.00849 1.85962 A3 1.90870 -0.00036 0.00000 -0.00232 -0.00232 1.90638 A4 2.10113 0.00171 0.00000 0.00727 0.00728 2.10841 A5 2.27278 -0.00135 0.00000 -0.00494 -0.00494 2.26784 A6 1.78377 0.00237 0.00000 0.00881 0.00882 1.79258 A7 1.78482 0.00108 0.00000 0.00629 0.00628 1.79110 A8 1.96765 -0.00109 0.00000 -0.00388 -0.00387 1.96379 A9 2.01550 -0.00255 0.00000 -0.01051 -0.01050 2.00500 A10 2.12060 0.00119 0.00000 0.00475 0.00475 2.12535 A11 2.14705 0.00136 0.00000 0.00577 0.00577 2.15282 A12 1.93197 -0.00054 0.00000 -0.00226 -0.00227 1.92970 A13 2.14624 -0.00020 0.00000 -0.00184 -0.00183 2.14441 A14 2.20494 0.00075 0.00000 0.00408 0.00408 2.20902 A15 1.97666 -0.00091 0.00000 -0.00382 -0.00382 1.97283 A16 1.90161 0.00002 0.00000 -0.00263 -0.00263 1.89898 A17 1.84991 0.00079 0.00000 0.00793 0.00793 1.85785 A18 1.92311 0.00038 0.00000 -0.00007 -0.00008 1.92303 A19 1.91395 0.00001 0.00000 0.00099 0.00099 1.91495 A20 1.89585 -0.00028 0.00000 -0.00216 -0.00215 1.89369 A21 1.92172 0.00014 0.00000 -0.00142 -0.00147 1.92026 A22 1.92211 -0.00082 0.00000 -0.00783 -0.00787 1.91424 A23 1.86406 0.00074 0.00000 0.01021 0.01023 1.87429 A24 1.91004 -0.00011 0.00000 -0.00473 -0.00476 1.90529 A25 1.91563 -0.00046 0.00000 -0.00076 -0.00075 1.91488 A26 1.92995 0.00053 0.00000 0.00484 0.00485 1.93480 A27 1.94793 0.00039 0.00000 0.00000 -0.00002 1.94791 A28 1.93787 -0.00153 0.00000 -0.01237 -0.01237 1.92550 A29 1.88237 0.00040 0.00000 0.00403 0.00404 1.88641 A30 1.91027 0.00076 0.00000 0.00207 0.00203 1.91230 A31 1.89765 -0.00035 0.00000 0.00238 0.00237 1.90002 A32 1.88612 0.00034 0.00000 0.00436 0.00437 1.89049 A33 1.92399 0.00018 0.00000 0.00169 0.00169 1.92567 A34 1.92724 -0.00036 0.00000 -0.00323 -0.00323 1.92401 A35 1.93097 0.00016 0.00000 0.00140 0.00140 1.93237 A36 1.89727 0.00000 0.00000 -0.00083 -0.00083 1.89644 A37 1.89421 0.00003 0.00000 0.00209 0.00208 1.89629 A38 1.88926 -0.00001 0.00000 -0.00112 -0.00112 1.88814 A39 1.97935 0.00032 0.00000 0.00149 0.00147 1.98082 A40 2.13042 0.00120 0.00000 0.00482 0.00478 2.13520 A41 2.17305 -0.00151 0.00000 -0.00595 -0.00598 2.16707 A42 1.93257 -0.00030 0.00000 -0.00157 -0.00158 1.93099 A43 2.10673 -0.00023 0.00000 -0.00157 -0.00157 2.10516 A44 2.24360 0.00054 0.00000 0.00322 0.00322 2.24682 A45 1.98827 0.00065 0.00000 0.00274 0.00274 1.99101 A46 2.08721 -0.00016 0.00000 -0.00070 -0.00070 2.08651 A47 2.20761 -0.00049 0.00000 -0.00200 -0.00200 2.20561 A48 2.11780 -0.00051 0.00000 -0.00207 -0.00207 2.11573 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00060 0.00000 0.00250 0.00250 2.07178 A51 2.11159 -0.00034 0.00000 -0.00136 -0.00136 2.11023 A52 2.09601 0.00044 0.00000 0.00236 0.00236 2.09837 A53 2.07542 -0.00010 0.00000 -0.00096 -0.00096 2.07446 A54 2.09440 -0.00061 0.00000 -0.00255 -0.00255 2.09185 A55 2.10054 -0.00026 0.00000 -0.00225 -0.00225 2.09829 A56 2.08821 0.00087 0.00000 0.00481 0.00481 2.09302 A57 2.09713 -0.00046 0.00000 -0.00195 -0.00195 2.09518 A58 2.10074 -0.00080 0.00000 -0.00331 -0.00331 2.09743 A59 2.08532 0.00127 0.00000 0.00525 0.00525 2.09057 A60 2.09591 -0.00091 0.00000 -0.00392 -0.00392 2.09198 A61 2.08823 0.00090 0.00000 0.00471 0.00471 2.09294 A62 2.09905 0.00001 0.00000 -0.00079 -0.00079 2.09826 A63 2.10982 -0.00001 0.00000 0.00010 0.00010 2.10992 A64 2.08094 0.00038 0.00000 0.00232 0.00231 2.08325 A65 2.09240 -0.00038 0.00000 -0.00242 -0.00242 2.08998 A66 2.10196 0.00127 0.00000 0.00502 0.00502 2.10698 A67 2.14143 -0.00088 0.00000 -0.00353 -0.00354 2.13789 A68 2.03966 -0.00039 0.00000 -0.00145 -0.00145 2.03821 A69 2.09578 -0.00020 0.00000 -0.00078 -0.00078 2.09500 A70 2.08856 0.00030 0.00000 0.00163 0.00162 2.09018 A71 2.09883 -0.00010 0.00000 -0.00082 -0.00083 2.09800 A72 2.07182 -0.00065 0.00000 -0.00260 -0.00260 2.06922 A73 2.07506 0.00009 0.00000 0.00034 0.00034 2.07540 A74 2.13630 0.00055 0.00000 0.00226 0.00226 2.13856 A75 2.06308 -0.00035 0.00000 -0.00159 -0.00159 2.06148 A76 2.09698 0.00058 0.00000 0.00329 0.00329 2.10026 A77 2.12313 -0.00022 0.00000 -0.00169 -0.00169 2.12144 A78 2.08072 -0.00004 0.00000 -0.00019 -0.00019 2.08053 A79 2.12286 -0.00026 0.00000 -0.00162 -0.00162 2.12125 A80 2.07960 0.00030 0.00000 0.00180 0.00180 2.08141 A81 2.08367 -0.00085 0.00000 -0.00343 -0.00343 2.08024 A82 2.04869 0.00043 0.00000 0.00167 0.00167 2.05036 A83 2.15083 0.00043 0.00000 0.00175 0.00175 2.15258 A84 3.13962 0.00012 0.00000 0.00681 0.00681 3.14644 A85 3.14442 -0.00014 0.00000 -0.00793 -0.00793 3.13649 D1 -0.00067 -0.00001 0.00000 -0.00230 -0.00231 -0.00298 D2 3.11304 0.00013 0.00000 0.01115 0.01120 3.12424 D3 0.00675 0.00001 0.00000 0.00136 0.00136 0.00812 D4 -3.11108 -0.00006 0.00000 -0.00191 -0.00190 -3.11298 D5 1.16727 0.00090 0.00000 0.06047 0.06047 1.22774 D6 -0.94057 0.00148 0.00000 0.07232 0.07230 -0.86827 D7 -3.03695 0.00086 0.00000 0.06478 0.06479 -2.97216 D8 0.00300 0.00001 0.00000 0.00014 0.00014 0.00314 D9 3.11201 -0.00002 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-3.12996 D28 0.01114 0.00001 0.00000 -0.00152 -0.00151 0.00963 D29 3.13872 0.00004 0.00000 0.00134 0.00135 3.14007 D30 0.87197 0.00098 0.00000 0.06291 0.06291 0.93488 D31 2.98704 -0.00002 0.00000 0.04927 0.04926 3.03630 D32 -1.17523 0.00027 0.00000 0.05175 0.05176 -1.12347 D33 3.00687 0.00065 0.00000 0.05675 0.05676 3.06363 D34 -1.16125 -0.00035 0.00000 0.04311 0.04311 -1.11813 D35 0.95967 -0.00006 0.00000 0.04560 0.04560 1.00528 D36 -1.19035 0.00055 0.00000 0.05467 0.05467 -1.13568 D37 0.92472 -0.00045 0.00000 0.04103 0.04103 0.96575 D38 3.04564 -0.00016 0.00000 0.04352 0.04352 3.08916 D39 -1.04384 -0.00045 0.00000 -0.01430 -0.01429 -1.05813 D40 1.09267 -0.00029 0.00000 -0.02047 -0.02044 1.07223 D41 -3.12714 -0.00051 0.00000 -0.01979 -0.01977 3.13627 D42 3.12451 -0.00003 0.00000 -0.00454 -0.00456 3.11995 D43 -1.02217 0.00012 0.00000 -0.01071 -0.01071 -1.03288 D44 1.04121 -0.00009 0.00000 -0.01003 -0.01005 1.03116 D45 1.01225 0.00028 0.00000 -0.00360 -0.00361 1.00864 D46 -3.13442 0.00044 0.00000 -0.00977 -0.00976 3.13900 D47 -1.07105 0.00022 0.00000 -0.00909 -0.00910 -1.08015 D48 -0.02489 -0.00007 0.00000 0.02655 0.02657 0.00168 D49 3.13503 -0.00009 0.00000 0.02455 0.02457 -3.12359 D50 2.05802 0.00028 0.00000 0.03038 0.03039 2.08841 D51 -1.06524 0.00025 0.00000 0.02838 0.02838 -1.03686 D52 -2.11622 0.00018 0.00000 0.02710 0.02708 -2.08915 D53 1.04369 0.00015 0.00000 0.02509 0.02507 1.06877 D54 1.00616 -0.00041 0.00000 0.00043 0.00042 1.00659 D55 3.10286 -0.00053 0.00000 -0.00160 -0.00160 3.10126 D56 -1.08912 -0.00067 0.00000 -0.00418 -0.00419 -1.09331 D57 -1.14610 0.00074 0.00000 0.01473 0.01474 -1.13136 D58 0.95060 0.00062 0.00000 0.01271 0.01272 0.96331 D59 3.04180 0.00048 0.00000 0.01012 0.01013 3.05193 D60 3.08040 0.00010 0.00000 0.00692 0.00692 3.08732 D61 -1.10609 -0.00002 0.00000 0.00490 0.00490 -1.10119 D62 0.98512 -0.00016 0.00000 0.00231 0.00231 0.98743 D63 2.36600 0.00005 0.00000 0.02382 0.02381 2.38981 D64 -0.80664 0.00025 0.00000 0.03894 0.03893 -0.76771 D65 -1.75899 0.00004 0.00000 0.01684 0.01684 -1.74215 D66 1.35155 0.00023 0.00000 0.03196 0.03196 1.38351 D67 0.30489 0.00023 0.00000 0.02337 0.02338 0.32827 D68 -2.86775 0.00043 0.00000 0.03849 0.03850 -2.82925 D69 -0.01140 -0.00002 0.00000 -0.00027 -0.00027 -0.01168 D70 -3.13784 -0.00006 0.00000 -0.00338 -0.00338 -3.14122 D71 3.10407 0.00005 0.00000 0.00323 0.00323 3.10731 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00398 -0.00398 2.88472 D74 -0.25710 -0.00002 0.00000 -0.00178 -0.00178 -0.25888 D75 -0.26883 -0.00001 0.00000 -0.00069 -0.00069 -0.26952 D76 2.86856 0.00003 0.00000 0.00151 0.00151 2.87007 D77 3.12638 0.00006 0.00000 0.00297 0.00297 3.12935 D78 -0.03512 0.00011 0.00000 0.00524 0.00524 -0.02988 D79 -0.01107 0.00002 0.00000 0.00081 0.00080 -0.01026 D80 3.11061 0.00007 0.00000 0.00308 0.00308 3.11369 D81 -3.12909 -0.00006 0.00000 -0.00326 -0.00327 -3.13236 D82 0.00616 -0.00011 0.00000 -0.00553 -0.00554 0.00062 D83 0.00842 -0.00003 0.00000 -0.00113 -0.00113 0.00728 D84 -3.13952 -0.00008 0.00000 -0.00340 -0.00340 3.14026 D85 0.00567 0.00001 0.00000 0.00042 0.00042 0.00609 D86 3.13801 0.00002 0.00000 0.00093 0.00093 3.13894 D87 -3.11624 -0.00005 0.00000 -0.00186 -0.00186 -3.11810 D88 0.01610 -0.00003 0.00000 -0.00135 -0.00135 0.01475 D89 3.14157 -0.00003 0.00000 -0.00143 -0.00143 3.14014 D90 0.00254 -0.00003 0.00000 -0.00135 -0.00135 0.00119 D91 0.00916 -0.00004 0.00000 -0.00190 -0.00190 0.00726 D92 -3.12987 -0.00004 0.00000 -0.00181 -0.00182 -3.13169 D93 3.13901 0.00002 0.00000 0.00111 0.00111 3.14012 D94 -0.00067 0.00006 0.00000 0.00297 0.00298 0.00231 D95 -0.00515 0.00002 0.00000 0.00103 0.00103 -0.00412 D96 3.13836 0.00006 0.00000 0.00289 0.00290 3.14125 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00019 D98 -3.13561 0.00005 0.00000 0.00249 0.00248 -3.13313 D99 3.13926 -0.00003 0.00000 -0.00165 -0.00165 3.13761 D100 0.00405 0.00001 0.00000 0.00062 0.00062 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00181 -0.00182 -3.12788 D102 0.00933 0.00012 0.00000 0.00458 0.00458 0.01392 D103 -0.00175 -0.00001 0.00000 0.00005 0.00005 -0.00170 D104 3.13364 0.00014 0.00000 0.00645 0.00645 3.14009 D105 -0.01417 0.00009 0.00000 0.00425 0.00424 -0.00993 D106 3.12518 0.00004 0.00000 0.00177 0.00177 3.12695 D107 -3.13805 0.00005 0.00000 0.00225 0.00224 -3.13581 D108 0.00130 0.00000 0.00000 -0.00023 -0.00023 0.00107 D109 -3.14020 -0.00003 0.00000 -0.00117 -0.00117 -3.14137 D110 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D111 0.00763 -0.00017 0.00000 -0.00762 -0.00761 0.00002 D112 -3.13427 -0.00014 0.00000 -0.00639 -0.00639 -3.14067 D113 3.14145 0.00003 0.00000 0.00125 0.00125 -3.14049 D114 -0.00156 0.00004 0.00000 0.00178 0.00178 0.00022 D115 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D116 3.14035 0.00001 0.00000 0.00055 0.00055 3.14090 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00087 -0.00087 3.14128 D119 -3.14081 -0.00002 0.00000 -0.00074 -0.00074 -3.14155 D120 0.00199 -0.00003 0.00000 -0.00141 -0.00141 0.00058 D121 3.13930 -0.00005 0.00000 -0.00213 -0.00213 3.13717 D122 -0.00010 0.00001 0.00000 0.00031 0.00031 0.00022 D123 -0.00347 -0.00003 0.00000 -0.00148 -0.00148 -0.00495 D124 3.14032 0.00002 0.00000 0.00096 0.00096 3.14128 Item Value Threshold Converged? Maximum Force 0.004741 0.000002 NO RMS Force 0.000733 0.000001 NO Maximum Displacement 0.196842 0.000006 NO RMS Displacement 0.052520 0.000004 NO Predicted change in Energy=-4.419868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005892 7.912567 6.676351 2 9 0 -1.972860 10.876163 2.815462 3 9 0 2.358563 9.343246 -0.099472 4 8 0 1.066942 8.380478 4.451853 5 7 0 1.121556 11.182584 5.106800 6 7 0 2.134549 10.891545 5.971135 7 7 0 2.727455 12.601052 4.606859 8 7 0 -0.498868 7.372987 6.486543 9 7 0 3.811470 4.301137 12.012672 10 6 0 3.067988 11.768001 5.631788 11 6 0 1.500144 12.201716 4.304556 12 6 0 -0.110067 10.411408 5.117052 13 6 0 -0.065213 9.174336 4.162173 14 6 0 -1.374683 8.322081 4.358419 15 6 0 -1.403201 7.099601 3.417677 16 6 0 -1.490012 7.860151 5.791710 17 6 0 -2.205966 7.226713 8.044213 18 6 0 -0.877449 7.012136 7.770676 19 6 0 3.013704 4.759992 11.299556 20 6 0 0.122868 6.441428 8.689822 21 6 0 -0.126092 6.347093 10.071367 22 6 0 0.814649 5.795336 10.928966 23 6 0 2.039301 5.328455 10.418046 24 6 0 2.303452 5.425042 9.041136 25 6 0 1.353049 5.975919 8.191790 26 6 0 0.065948 9.646635 2.709927 27 6 0 1.168977 9.272866 1.933219 28 6 0 1.281643 9.722552 0.623395 29 6 0 0.331729 10.545814 0.031846 30 6 0 -0.771817 10.928038 0.793083 31 6 0 -0.881651 10.476344 2.101026 32 1 0 4.020804 11.811713 6.142116 33 1 0 0.859011 12.614719 3.539086 34 1 0 0.897887 7.960009 5.317168 35 1 0 -2.231960 8.960912 4.133530 36 1 0 -2.753686 7.006918 8.948538 37 1 0 -1.055604 6.722059 10.485475 38 1 0 0.612198 5.730358 11.992276 39 1 0 3.247062 5.066057 8.644898 40 1 0 1.555407 6.042256 7.129661 41 1 0 1.931701 8.633402 2.356538 42 1 0 0.455677 10.876261 -0.992943 43 1 0 -1.545967 11.569100 0.387259 44 1 0 -0.937608 11.067129 4.844596 45 1 0 -0.256824 10.077865 6.144458 46 1 0 -0.525336 6.471740 3.584608 47 1 0 -2.300033 6.502504 3.600805 48 1 0 -1.412306 7.416591 2.372241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975592 0.000000 3 F 8.759908 5.441314 0.000000 4 O 4.664259 4.259884 4.828019 0.000000 5 N 5.494754 3.862582 5.658500 2.878148 0.000000 6 N 5.982957 5.179702 6.268946 3.123053 1.363060 7 N 7.689990 5.317641 5.735759 4.538124 2.200205 8 N 2.571447 5.284102 7.444624 2.758036 4.363771 9 N 9.380575 12.699533 13.199918 9.018839 10.113409 10 C 7.269628 5.842706 6.263391 4.107523 2.099267 11 C 6.657820 4.004529 5.320075 3.848534 1.351131 12 C 4.130548 2.997217 5.869176 2.439778 1.453173 13 C 4.069490 2.889458 4.905592 1.412763 2.516704 14 C 2.863800 3.043331 5.903617 2.444110 3.869594 15 C 3.721356 3.866471 5.617397 2.968463 5.089036 16 C 1.755913 4.264683 7.191461 2.933252 4.281115 17 C 1.726651 6.380648 9.572578 4.994813 5.945563 18 C 2.557067 6.378462 8.822986 4.082598 5.337124 19 C 8.218777 11.586770 12.303385 7.986792 9.120315 20 C 4.000931 7.652912 9.522109 4.755163 6.026109 21 C 4.719120 8.750496 10.890198 6.094007 7.041699 22 C 6.096223 9.970656 11.687506 6.978511 7.938152 23 C 6.792046 10.231021 11.262267 6.771690 7.957538 24 C 6.322114 9.314536 9.945153 5.596881 7.072847 25 C 5.004750 7.998685 9.005275 4.455434 6.056411 26 C 5.308080 2.383194 3.638798 2.374752 3.036189 27 C 6.463532 3.635939 2.356247 2.674001 3.704171 28 C 7.635265 4.089959 1.351357 4.062554 4.717864 29 C 7.888166 3.628882 2.360396 4.976513 5.175371 30 C 6.978323 2.352703 3.620428 4.822623 4.717818 31 C 5.658529 1.364189 4.077387 3.703520 3.680529 32 H 8.053769 6.918518 6.914752 4.832769 3.142184 33 H 6.847638 3.400839 5.117645 4.336493 2.139549 34 H 4.133898 4.796215 5.778141 0.976803 3.237171 35 H 2.857260 2.339364 6.255988 3.364668 4.138738 36 H 2.458993 7.293516 10.651761 6.058387 6.871146 37 H 4.441887 8.770807 11.426647 6.607583 7.318911 38 H 6.790557 10.834009 12.740216 8.005492 8.797499 39 H 7.146834 9.746140 9.774855 5.772343 7.378877 40 H 4.950656 7.377509 7.987613 3.588389 5.541043 41 H 6.600016 4.526167 2.591925 2.280817 3.836484 42 H 8.920987 4.516828 2.601807 6.020662 6.143622 43 H 7.419858 2.560971 4.520696 5.789260 5.434993 44 H 4.193374 2.285957 6.187109 3.374990 2.078999 45 H 3.539604 3.829396 6.809300 2.738318 2.048675 46 H 4.217584 4.699559 5.489523 2.632631 5.217410 47 H 3.456227 4.455637 6.592752 3.948112 5.989862 48 H 4.616370 3.532606 4.903144 3.376468 5.299148 6 7 8 9 10 6 N 0.000000 7 N 2.266098 0.000000 8 N 4.425018 6.424565 0.000000 9 N 9.096468 11.176303 7.652019 0.000000 10 C 1.324628 1.363971 5.724441 9.850001 0.000000 11 C 2.212804 1.325574 5.663369 11.277253 2.099473 12 C 2.449140 3.620271 3.355395 10.013164 3.493613 13 C 3.325673 4.442873 2.972476 10.020334 4.324790 14 C 4.638718 5.932862 2.489326 10.082251 5.764821 15 C 5.780542 6.981578 3.210996 10.435428 6.832846 16 C 4.728528 6.455001 1.304794 8.914745 6.006016 17 C 6.047208 8.064587 2.315581 7.779281 7.365982 18 C 5.230707 7.364852 1.386555 6.879681 6.539080 19 C 8.170737 10.312922 6.506228 1.164265 9.013254 20 C 5.589424 7.835524 2.471598 5.406290 6.811585 21 C 6.524909 8.781547 3.747317 4.843449 7.700536 22 C 7.231430 9.483968 4.893817 3.519657 8.295202 23 C 7.122644 9.334566 5.106773 2.595920 8.089142 24 C 6.271849 8.446165 4.263031 3.516719 7.241636 25 C 5.450269 7.657226 2.879108 4.842300 6.560705 26 C 4.057633 4.405740 4.444246 11.364170 4.695712 27 C 4.456143 4.544670 5.208071 11.545399 4.848851 28 C 5.540064 5.122901 6.562558 12.864968 5.697270 29 C 6.216498 5.558259 7.240155 13.951516 6.351394 30 C 5.938056 5.439555 6.717765 13.813092 6.233996 31 C 4.924185 4.880494 5.386103 12.585679 5.452917 32 H 2.105683 2.157041 6.344159 9.534988 1.081760 33 H 3.242096 2.152070 6.164990 12.232511 3.158466 34 H 3.248217 5.038962 1.913885 8.167380 4.394216 35 H 5.115715 6.170126 3.325926 10.968931 6.181746 36 H 6.917377 8.954743 3.358517 7.733786 8.219528 37 H 6.923941 9.134124 4.089636 5.646380 8.125505 38 H 8.075242 10.306557 5.851991 3.504060 9.107131 39 H 6.505614 8.564573 4.900247 3.499366 7.350304 40 H 5.019282 7.124326 2.530710 5.653771 6.108656 41 H 4.266810 4.630272 4.955124 10.749092 4.673770 42 H 7.163604 6.284397 8.314252 14.954585 7.176797 43 H 6.721975 6.093610 7.476968 14.719907 6.988078 44 H 3.276899 3.980216 4.066346 10.941376 4.141942 45 H 2.531952 4.199595 2.737147 9.184636 3.764806 46 H 5.683764 7.013851 3.038777 9.723769 6.719621 47 H 6.674404 7.967438 3.511327 10.628076 7.788838 48 H 6.132497 7.000698 4.214706 11.398763 7.045030 11 12 13 14 15 11 C 0.000000 12 C 2.541285 0.000000 13 C 3.411106 1.563379 0.000000 14 C 4.828985 2.557355 1.574663 0.000000 15 C 5.936964 3.940576 2.578568 1.542812 0.000000 16 C 5.477394 2.977973 2.532296 1.510299 2.494395 17 C 7.243683 4.806595 4.842138 3.933947 4.697385 18 C 6.678224 4.380142 4.284406 3.688726 4.385507 19 C 10.324735 8.939788 8.939150 8.951302 9.333105 20 C 7.369421 5.345998 5.291859 4.953844 5.527892 21 C 8.377193 6.408132 6.550999 6.172304 6.816808 22 C 9.240910 7.479410 7.614545 7.372226 7.939738 23 C 9.214508 7.652237 7.639092 7.572065 7.999559 24 C 8.306853 6.788767 6.593335 6.621885 6.940225 25 C 7.341170 5.591805 5.336586 5.257351 5.625987 26 C 3.335895 2.531819 1.532738 2.558786 3.024350 27 C 3.782998 3.615110 2.549738 3.640850 3.680054 28 C 4.443528 4.754401 3.825899 4.792472 4.679345 29 C 4.728981 5.106131 4.370140 5.155198 5.133247 30 C 4.372014 4.404716 3.863357 4.457137 4.684449 31 C 3.674969 3.113835 2.571016 3.159075 3.661691 32 H 3.143637 4.480592 5.250854 6.668612 7.684166 33 H 1.080540 2.878136 3.616444 4.907895 5.962288 34 H 4.402292 2.658077 1.932916 2.492964 3.105378 35 H 4.945773 2.752033 2.177422 1.092521 2.159575 36 H 8.163797 5.767111 5.902109 4.969960 5.694105 37 H 8.646517 6.582197 6.854101 6.340560 7.086405 38 H 10.088010 8.348808 8.580815 8.303041 8.914057 39 H 8.532756 7.231099 6.924157 7.094796 7.285883 40 H 6.776667 5.090568 4.608939 4.632797 4.863144 41 H 4.088262 3.866595 2.746014 3.877709 3.821012 42 H 5.559787 6.153713 5.453723 6.205733 6.096897 43 H 5.002421 5.076712 4.709300 5.132503 5.401874 44 H 2.742547 1.090424 2.193043 2.821824 4.241952 45 H 3.314049 1.090116 2.186900 2.742685 4.197567 46 H 6.119928 4.247566 2.801664 2.178058 1.092118 47 H 6.886046 4.730168 3.528207 2.177410 1.092872 48 H 5.925676 4.265999 2.847487 2.183170 1.092474 16 17 18 19 20 16 C 0.000000 17 C 2.446959 0.000000 18 C 2.238453 1.373253 0.000000 19 C 7.760852 6.627739 5.715437 0.000000 20 C 3.607383 2.541053 1.473489 4.242037 0.000000 21 C 4.739735 3.034627 2.509980 3.726346 1.406964 22 C 5.997194 4.415287 3.783992 2.458682 2.431001 23 C 6.345748 5.221183 4.283781 1.431668 2.810370 24 C 5.556878 4.957290 3.775059 2.459108 2.431339 25 C 4.170577 3.775295 2.495236 3.727528 1.406442 26 C 3.887148 6.282692 5.782885 10.312627 6.784964 27 C 4.894275 7.274698 6.585944 10.559229 7.400207 28 C 6.153217 8.570949 7.943026 11.899893 8.784974 29 C 6.611169 9.036281 8.592933 12.947202 9.583849 30 C 5.908807 8.266527 8.002015 12.757779 9.126259 31 C 4.564616 6.901840 6.644222 11.509276 7.791139 32 H 6.790192 7.963219 7.048477 8.794328 7.108071 33 H 5.761783 7.662955 7.232606 11.250082 8.073507 34 H 2.436641 4.196236 3.173324 7.106741 3.779092 35 H 2.124081 4.278033 4.342955 9.824289 5.714264 36 H 3.505774 1.079867 2.215322 6.621084 2.943005 37 H 4.849268 2.745500 2.736059 4.590392 2.166084 38 H 6.884934 5.076251 4.656598 2.681176 3.413395 39 H 6.195766 5.896166 4.643607 2.682413 3.413833 40 H 3.790703 4.048119 2.696360 4.599876 2.155367 41 H 4.909831 7.172776 6.311317 9.805693 6.941694 42 H 7.675554 10.103154 9.670041 13.966309 10.655254 43 H 6.554962 8.827280 8.702166 13.646714 9.900030 44 H 3.389230 5.157042 5.000853 9.851871 6.107985 45 H 2.561920 3.941737 3.525401 8.096367 4.454965 46 H 2.780212 4.825202 4.235467 8.658829 5.146289 47 H 2.701741 4.503022 4.435234 9.515405 5.636690 48 H 3.448992 5.730376 5.439922 10.312324 6.574156 21 22 23 24 25 21 C 0.000000 22 C 1.387410 0.000000 23 C 2.418002 1.406694 0.000000 24 C 2.795396 2.432602 1.405342 0.000000 25 C 2.420420 2.795464 2.417926 1.388568 0.000000 26 C 8.069365 9.107451 9.052950 7.931739 6.721727 27 C 8.744530 9.651022 9.397240 8.161818 7.076260 28 C 10.131121 11.038383 10.761845 9.506368 8.445292 29 C 10.891779 11.897374 11.747757 10.548807 9.408068 30 C 10.367669 11.471601 11.484669 10.381263 9.153109 31 C 9.008214 10.135177 10.208112 9.155636 7.895893 32 H 7.905556 8.330075 8.015145 7.221023 6.736065 33 H 9.106276 10.055660 10.089738 9.167902 8.121909 34 H 5.123713 6.015399 5.852082 4.719069 3.522391 35 H 6.820897 8.092012 8.422206 7.560221 6.183199 36 H 2.932638 4.257117 5.286721 5.299581 4.301267 37 H 1.084471 2.133857 3.394866 3.879643 3.408713 38 H 2.148330 1.084359 2.162486 3.415082 3.879800 39 H 3.879953 3.415472 2.161387 1.084562 2.149521 40 H 3.402058 3.878713 3.399580 2.143423 1.083267 41 H 8.305438 9.098844 8.713333 7.423990 6.437952 42 H 11.969576 12.964435 12.786582 11.567748 10.448825 43 H 11.093573 12.248937 12.345707 11.289689 10.029889 44 H 7.089177 8.239039 8.535672 7.742645 6.509319 45 H 5.418151 6.509964 6.789155 6.049340 4.858932 46 H 6.500229 7.496178 7.387851 6.234687 5.000030 47 H 6.827763 7.993953 8.165965 7.207649 5.890624 48 H 7.878750 8.989179 9.000493 7.889695 6.602263 26 27 28 29 30 26 C 0.000000 27 C 1.399876 0.000000 28 C 2.416049 1.389442 0.000000 29 C 2.837479 2.436515 1.389255 0.000000 30 C 2.453188 2.793955 2.387192 1.394055 0.000000 31 C 1.398971 2.383609 2.726066 2.399713 1.388094 32 H 5.666425 5.682735 6.505680 7.248943 7.236176 33 H 3.182134 3.720600 4.128499 4.105987 3.611790 34 H 3.214737 3.639807 5.028452 5.911138 5.662548 35 H 2.788771 4.062641 5.024594 5.090013 4.142486 36 H 7.337487 8.350839 9.641917 10.077251 9.263608 37 H 8.382731 9.197634 10.570066 11.217138 10.569449 38 H 10.089480 10.679138 12.068024 12.896479 12.423900 39 H 8.144021 8.189159 9.481051 10.616571 10.590808 40 H 5.894411 6.131001 7.480041 8.494610 8.333009 41 H 2.152338 1.081601 2.147698 3.409021 3.875403 42 H 3.921111 3.412051 2.150770 1.083858 2.167789 43 H 3.418908 3.877319 3.385393 2.167758 1.083958 44 H 2.753495 4.016614 4.954947 5.004553 4.057288 45 H 3.476513 4.518347 5.742409 6.158685 5.442906 46 H 3.345839 3.666618 4.754128 5.473094 5.264214 47 H 4.034488 4.742339 5.662339 6.001000 5.459313 48 H 2.696732 3.209598 3.953894 4.279153 3.903105 31 32 33 34 35 31 C 0.000000 32 H 6.492125 0.000000 33 H 3.109754 4.173430 0.000000 34 H 4.454466 5.026806 4.982912 0.000000 35 H 2.872446 7.159507 4.822632 3.492670 0.000000 36 H 7.901257 8.766743 8.588434 5.237291 5.222509 37 H 9.188249 8.398766 9.308143 5.662159 6.836921 38 H 11.072163 9.100870 10.904667 7.043438 8.960223 39 H 9.441385 7.236468 9.420956 4.996736 8.095803 40 H 7.133552 6.351382 7.521600 2.719419 5.642650 41 H 3.372932 5.366248 4.289519 3.207423 4.538837 42 H 3.394263 8.030832 4.870749 6.965455 6.096940 43 H 2.138324 8.010380 4.100153 6.580423 4.616035 44 H 2.807015 5.179171 2.706886 3.639582 2.572375 45 H 4.110783 4.615662 3.803772 2.550113 3.031927 46 H 4.285421 7.464820 6.297196 2.691146 3.067549 47 H 4.478008 8.637068 6.880592 3.911127 2.516386 48 H 3.117250 7.940261 5.791455 3.782180 2.481713 36 37 38 39 40 36 H 0.000000 37 H 2.307987 0.000000 38 H 4.714140 2.456721 0.000000 39 H 6.314121 4.964172 4.311466 0.000000 40 H 4.775685 4.305926 4.963058 2.471964 0.000000 41 H 8.249411 8.868870 10.149689 7.348442 5.444110 42 H 11.140237 12.300221 13.968561 11.594752 9.515970 43 H 9.775869 11.211969 13.169093 11.552113 9.253351 44 H 6.051925 7.121312 9.053858 8.244187 6.056896 45 H 4.850557 5.544720 7.338459 6.606636 4.532211 46 H 5.832985 6.925736 8.516602 6.466334 4.132959 47 H 5.390593 6.999679 8.915946 7.633906 5.246815 48 H 6.724196 8.150716 9.974320 8.159715 5.773141 41 42 43 44 45 41 H 0.000000 42 H 4.292794 0.000000 43 H 4.958887 2.528154 0.000000 44 H 4.510697 6.004542 4.526581 0.000000 45 H 4.607000 7.217172 6.085312 1.769675 0.000000 46 H 3.495421 6.427765 6.103098 4.782795 4.430470 47 H 4.898622 6.915649 6.046974 4.923314 4.840256 48 H 3.558547 5.175243 4.604493 4.434445 4.758901 46 47 48 46 H 0.000000 47 H 1.775037 0.000000 48 H 1.774624 1.770023 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): 0.2275648 0.0721643 0.0651371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.5562862462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.044178 -0.015047 0.020613 Rot= 0.999999 0.000624 0.000470 -0.000878 Ang= 0.13 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 9.33D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3658 721. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3126 753. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44387468 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001060493 -0.000416397 -0.000489249 2 9 -0.000191865 -0.000462853 -0.000371729 3 9 0.000927026 -0.000339094 -0.000553688 4 8 0.002399674 0.002250157 -0.002789805 5 7 0.002862004 0.000670826 0.001045985 6 7 -0.000602506 -0.001312827 0.001175880 7 7 0.000918444 0.001500016 -0.000495151 8 7 -0.000815728 -0.001157131 0.001064508 9 7 -0.000115698 -0.000212807 0.000211857 10 6 -0.002397919 -0.000020538 -0.001735803 11 6 -0.000166708 -0.000580831 0.000563369 12 6 -0.000494178 -0.000034063 -0.000266671 13 6 -0.000344500 0.000251136 0.000097472 14 6 0.000465459 -0.000200350 -0.000500378 15 6 -0.000334590 -0.000038489 -0.000139913 16 6 -0.002932191 0.001181283 0.000200027 17 6 0.000406816 0.000036901 -0.000242441 18 6 0.000237412 -0.000260817 0.000777995 19 6 0.000426356 0.000331986 -0.000323996 20 6 0.000160287 -0.000093995 -0.000029921 21 6 -0.000130731 0.000131723 -0.000211200 22 6 0.000361354 -0.000193206 0.000082863 23 6 -0.000509958 -0.000016935 0.000160499 24 6 0.000337643 -0.000201669 0.000164623 25 6 -0.000395273 0.000190633 0.000103577 26 6 0.000194231 -0.000520768 0.000312475 27 6 -0.000038531 -0.000222596 0.000089891 28 6 -0.001397722 0.000530639 0.000944846 29 6 0.000535869 -0.000206721 -0.000297346 30 6 -0.000181703 0.000002678 0.000169622 31 6 -0.000458494 0.000102455 0.000130538 32 1 -0.000209165 -0.000068758 -0.000086046 33 1 0.000288917 0.000216634 0.000040950 34 1 -0.000455887 -0.001070807 0.001450838 35 1 -0.000107115 0.000092977 -0.000085474 36 1 -0.000018767 0.000020312 -0.000098514 37 1 0.000005888 -0.000014865 -0.000039865 38 1 0.000023486 -0.000012078 -0.000064488 39 1 -0.000081650 0.000017634 0.000052451 40 1 0.000057427 -0.000132841 0.000032212 41 1 0.000091085 -0.000120422 0.000115147 42 1 -0.000109033 0.000034737 0.000038929 43 1 0.000024077 0.000013170 -0.000068013 44 1 0.000494101 0.000225038 0.000072085 45 1 0.000345866 0.000114703 -0.000254417 46 1 -0.000045204 0.000006205 -0.000011429 47 1 -0.000078830 -0.000078868 -0.000009467 48 1 -0.000009968 0.000068881 0.000066368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932191 RMS 0.000712726 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 0.002885359 RMS 0.000589652 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-4.42D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7778D-01 Trust test= 5.55D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00233 0.00384 0.00653 Eigenvalues --- 0.00994 0.01109 0.01161 0.01279 0.01403 Eigenvalues --- 0.01599 0.01605 0.01652 0.01678 0.01738 Eigenvalues --- 0.01918 0.02014 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02128 0.02129 0.02158 Eigenvalues --- 0.02161 0.02162 0.02168 0.02181 0.02192 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04114 0.04292 Eigenvalues --- 0.04632 0.05029 0.05363 0.05507 0.05562 Eigenvalues --- 0.05806 0.06590 0.07189 0.09612 0.12827 Eigenvalues --- 0.15540 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16395 Eigenvalues --- 0.17278 0.17666 0.18602 0.21986 0.22086 Eigenvalues --- 0.22376 0.22845 0.23375 0.23538 0.23653 Eigenvalues --- 0.23812 0.24425 0.24513 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28735 Eigenvalues --- 0.29255 0.30341 0.31888 0.33217 0.34327 Eigenvalues --- 0.34381 0.34468 0.34501 0.34593 0.34707 Eigenvalues --- 0.35272 0.35362 0.35371 0.35388 0.35447 Eigenvalues --- 0.35462 0.35528 0.35760 0.35798 0.35878 Eigenvalues --- 0.35948 0.37744 0.40557 0.41131 0.41864 Eigenvalues --- 0.42337 0.42718 0.43561 0.44761 0.44786 Eigenvalues --- 0.45983 0.46055 0.46078 0.46358 0.46379 Eigenvalues --- 0.47215 0.47523 0.47614 0.48373 0.50377 Eigenvalues --- 0.51626 0.52565 0.52883 0.54393 0.57944 Eigenvalues --- 0.60771 0.63586 1.25352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.79344995D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67076 0.32924 Iteration 1 RMS(Cart)= 0.06495934 RMS(Int)= 0.00101624 Iteration 2 RMS(Cart)= 0.00172892 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31820 -0.00110 0.00068 -0.00407 -0.00339 3.31480 R2 3.26290 0.00014 0.00104 -0.00245 -0.00141 3.26148 R3 2.57794 -0.00018 0.00094 -0.00257 -0.00163 2.57631 R4 2.55369 0.00113 -0.00210 0.00659 0.00450 2.55819 R5 2.66973 0.00062 -0.00152 0.00475 0.00322 2.67296 R6 1.84589 0.00183 0.00116 -0.00053 0.00063 1.84652 R7 2.57581 -0.00131 -0.00081 0.00033 -0.00047 2.57534 R8 2.55327 0.00017 0.00178 -0.00422 -0.00244 2.55083 R9 2.74610 0.00079 -0.00215 0.00674 0.00459 2.75069 R10 2.50318 0.00018 -0.00024 0.00078 0.00054 2.50372 R11 2.57753 -0.00010 -0.00030 0.00061 0.00031 2.57784 R12 2.50497 -0.00061 -0.00258 0.00580 0.00322 2.50819 R13 2.46570 0.00132 -0.00042 0.00248 0.00206 2.46776 R14 2.62021 0.00028 -0.00037 0.00135 0.00098 2.62118 R15 2.20014 0.00013 -0.00045 0.00120 0.00075 2.20089 R16 2.04423 -0.00023 -0.00004 -0.00034 -0.00037 2.04386 R17 2.04193 -0.00012 0.00056 -0.00160 -0.00105 2.04088 R18 2.95436 0.00058 0.00051 0.00018 0.00069 2.95505 R19 2.06060 -0.00026 0.00092 -0.00278 -0.00187 2.05874 R20 2.06002 -0.00032 0.00063 -0.00219 -0.00156 2.05846 R21 2.97568 0.00228 0.00172 0.00171 0.00344 2.97912 R22 2.89646 -0.00090 -0.00054 -0.00073 -0.00126 2.89519 R23 2.91549 0.00010 0.00039 -0.00072 -0.00033 2.91516 R24 2.85405 0.00168 0.00045 0.00248 0.00293 2.85698 R25 2.06457 0.00016 0.00077 -0.00161 -0.00085 2.06372 R26 2.06380 -0.00004 0.00038 -0.00103 -0.00065 2.06316 R27 2.06523 0.00011 0.00109 -0.00251 -0.00142 2.06381 R28 2.06448 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59507 -0.00045 -0.00009 -0.00045 -0.00055 2.59452 R30 2.04065 -0.00008 0.00029 -0.00086 -0.00058 2.04008 R31 2.78449 0.00026 0.00029 -0.00021 0.00007 2.78456 R32 2.70546 0.00010 0.00084 -0.00194 -0.00110 2.70436 R33 2.65878 -0.00006 -0.00064 0.00150 0.00086 2.65964 R34 2.65779 -0.00012 -0.00079 0.00180 0.00101 2.65880 R35 2.62182 0.00029 0.00038 -0.00053 -0.00015 2.62167 R36 2.04935 -0.00003 0.00073 -0.00188 -0.00114 2.04821 R37 2.65827 -0.00027 -0.00069 0.00132 0.00062 2.65889 R38 2.04914 -0.00007 0.00046 -0.00127 -0.00081 2.04833 R39 2.65571 -0.00013 -0.00056 0.00121 0.00065 2.65636 R40 2.62401 0.00030 0.00045 -0.00070 -0.00025 2.62376 R41 2.04952 -0.00010 0.00034 -0.00104 -0.00070 2.04883 R42 2.04708 -0.00003 0.00038 -0.00100 -0.00062 2.04646 R43 2.64538 -0.00035 -0.00021 -0.00001 -0.00022 2.64516 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64384 R45 2.62566 -0.00027 0.00020 -0.00090 -0.00071 2.62495 R46 2.04393 0.00018 0.00032 -0.00047 -0.00014 2.04379 R47 2.62531 -0.00019 0.00015 -0.00064 -0.00050 2.62481 R48 2.63438 0.00026 0.00027 -0.00028 -0.00001 2.63437 R49 2.04820 -0.00004 0.00036 -0.00098 -0.00061 2.04758 R50 2.62312 0.00005 -0.00001 0.00011 0.00011 2.62322 R51 2.04838 0.00002 0.00051 -0.00124 -0.00073 2.04765 A1 1.55811 0.00066 -0.00041 0.00265 0.00224 1.56035 A2 1.85962 0.00003 0.00280 -0.00687 -0.00407 1.85555 A3 1.90638 0.00098 0.00076 0.00061 0.00137 1.90775 A4 2.10841 -0.00023 -0.00240 0.00548 0.00308 2.11149 A5 2.26784 -0.00074 0.00163 -0.00594 -0.00432 2.26353 A6 1.79258 -0.00179 -0.00290 0.00213 -0.00077 1.79181 A7 1.79110 -0.00167 -0.00207 0.00053 -0.00154 1.78956 A8 1.96379 0.00092 0.00127 -0.00031 0.00097 1.96475 A9 2.00500 0.00206 0.00346 -0.00257 0.00088 2.00588 A10 2.12535 -0.00109 -0.00156 0.00060 -0.00096 2.12439 A11 2.15282 -0.00097 -0.00190 0.00195 0.00005 2.15288 A12 1.92970 0.00042 0.00075 -0.00069 0.00006 1.92977 A13 2.14441 0.00013 0.00060 -0.00067 -0.00007 2.14434 A14 2.20902 -0.00056 -0.00134 0.00131 -0.00004 2.20898 A15 1.97283 0.00082 0.00126 -0.00081 0.00045 1.97329 A16 1.89898 -0.00055 0.00087 -0.00377 -0.00290 1.89608 A17 1.85785 -0.00040 -0.00261 0.00332 0.00071 1.85855 A18 1.92303 0.00024 0.00003 0.00303 0.00306 1.92609 A19 1.91495 -0.00033 -0.00033 -0.00104 -0.00136 1.91358 A20 1.89369 0.00019 0.00071 -0.00078 -0.00008 1.89362 A21 1.92026 -0.00101 0.00048 -0.00303 -0.00255 1.91770 A22 1.91424 0.00211 0.00259 0.00646 0.00907 1.92331 A23 1.87429 -0.00089 -0.00337 0.00029 -0.00306 1.87122 A24 1.90529 0.00013 0.00157 -0.00030 0.00127 1.90656 A25 1.91488 0.00135 0.00025 0.00151 0.00175 1.91663 A26 1.93480 -0.00171 -0.00160 -0.00495 -0.00654 1.92826 A27 1.94791 -0.00061 0.00001 0.00168 0.00164 1.94955 A28 1.92550 0.00289 0.00407 0.00722 0.01128 1.93678 A29 1.88641 -0.00092 -0.00133 -0.00469 -0.00600 1.88041 A30 1.91230 -0.00120 -0.00067 0.00178 0.00107 1.91337 A31 1.90002 0.00052 -0.00078 -0.00322 -0.00400 1.89602 A32 1.89049 -0.00070 -0.00144 -0.00317 -0.00459 1.88590 A33 1.92567 0.00004 -0.00056 0.00161 0.00106 1.92673 A34 1.92401 0.00007 0.00106 -0.00234 -0.00127 1.92273 A35 1.93237 -0.00014 -0.00046 0.00049 0.00003 1.93240 A36 1.89644 -0.00003 0.00027 -0.00069 -0.00042 1.89602 A37 1.89629 0.00004 -0.00069 0.00184 0.00115 1.89744 A38 1.88814 0.00002 0.00037 -0.00093 -0.00056 1.88758 A39 1.98082 -0.00105 -0.00048 -0.00143 -0.00196 1.97887 A40 2.13520 -0.00040 -0.00157 0.00256 0.00093 2.13613 A41 2.16707 0.00144 0.00197 -0.00135 0.00057 2.16763 A42 1.93099 0.00024 0.00052 -0.00098 -0.00047 1.93052 A43 2.10516 -0.00018 0.00052 -0.00177 -0.00125 2.10391 A44 2.24682 -0.00005 -0.00106 0.00271 0.00165 2.24847 A45 1.99101 -0.00077 -0.00090 0.00009 -0.00083 1.99018 A46 2.08651 0.00068 0.00023 0.00129 0.00153 2.08803 A47 2.20561 0.00009 0.00066 -0.00136 -0.00070 2.20492 A48 2.11573 -0.00020 0.00068 -0.00225 -0.00156 2.11417 A49 2.09567 0.00037 0.00014 0.00065 0.00079 2.09646 A50 2.07178 -0.00017 -0.00082 0.00160 0.00077 2.07256 A51 2.11023 0.00008 0.00045 -0.00088 -0.00044 2.10979 A52 2.09837 -0.00007 -0.00078 0.00169 0.00091 2.09928 A53 2.07446 -0.00001 0.00032 -0.00078 -0.00046 2.07400 A54 2.09185 0.00003 0.00084 -0.00203 -0.00119 2.09065 A55 2.09829 0.00000 0.00074 -0.00182 -0.00108 2.09721 A56 2.09302 -0.00003 -0.00158 0.00385 0.00227 2.09529 A57 2.09518 0.00014 0.00064 -0.00122 -0.00058 2.09460 A58 2.09743 -0.00011 0.00109 -0.00300 -0.00191 2.09552 A59 2.09057 -0.00003 -0.00173 0.00422 0.00249 2.09306 A60 2.09198 -0.00001 0.00129 -0.00325 -0.00196 2.09002 A61 2.09294 -0.00002 -0.00155 0.00379 0.00224 2.09518 A62 2.09826 0.00002 0.00026 -0.00054 -0.00028 2.09797 A63 2.10992 0.00010 -0.00003 0.00037 0.00034 2.11026 A64 2.08325 0.00007 -0.00076 0.00223 0.00147 2.08472 A65 2.08998 -0.00016 0.00080 -0.00263 -0.00183 2.08815 A66 2.10698 -0.00086 -0.00165 0.00188 0.00021 2.10718 A67 2.13789 0.00061 0.00116 -0.00120 -0.00006 2.13783 A68 2.03821 0.00025 0.00048 -0.00050 -0.00004 2.03817 A69 2.09500 -0.00013 0.00026 -0.00114 -0.00088 2.09412 A70 2.09018 0.00001 -0.00053 0.00133 0.00080 2.09099 A71 2.09800 0.00012 0.00027 -0.00019 0.00008 2.09808 A72 2.06922 -0.00020 0.00086 -0.00264 -0.00178 2.06744 A73 2.07540 -0.00005 -0.00011 0.00019 0.00008 2.07548 A74 2.13856 0.00025 -0.00074 0.00245 0.00170 2.14026 A75 2.06148 -0.00009 0.00052 -0.00155 -0.00103 2.06045 A76 2.10026 0.00016 -0.00108 0.00331 0.00222 2.10249 A77 2.12144 -0.00007 0.00056 -0.00175 -0.00120 2.12024 A78 2.08053 -0.00001 0.00006 -0.00007 -0.00001 2.08052 A79 2.12125 -0.00007 0.00053 -0.00168 -0.00115 2.12010 A80 2.08141 0.00008 -0.00059 0.00175 0.00116 2.08256 A81 2.08024 0.00028 0.00113 -0.00209 -0.00097 2.07927 A82 2.05036 -0.00002 -0.00055 0.00129 0.00073 2.05109 A83 2.15258 -0.00026 -0.00058 0.00082 0.00024 2.15282 A84 3.14644 -0.00045 -0.00224 -0.01243 -0.01467 3.13177 A85 3.13649 0.00037 0.00261 0.00831 0.01092 3.14741 D1 -0.00298 0.00021 0.00076 0.00989 0.01064 0.00766 D2 3.12424 -0.00024 -0.00369 -0.00574 -0.00944 3.11481 D3 0.00812 -0.00015 -0.00045 -0.00679 -0.00725 0.00087 D4 -3.11298 -0.00004 0.00062 -0.00508 -0.00447 -3.11745 D5 1.22774 0.00032 -0.01991 0.06476 0.04484 1.27258 D6 -0.86827 -0.00054 -0.02380 0.06295 0.03915 -0.82911 D7 -2.97216 0.00085 -0.02133 0.06504 0.04371 -2.92845 D8 0.00314 -0.00007 -0.00004 -0.00249 -0.00254 0.00060 D9 3.11247 0.00001 -0.00015 0.00175 0.00161 3.11408 D10 -0.00280 -0.00003 -0.00071 0.00174 0.00102 -0.00178 D11 -3.13447 0.00009 -0.00151 0.00706 0.00555 -3.12892 D12 -3.10826 -0.00013 -0.00049 -0.00331 -0.00380 -3.11205 D13 0.04327 -0.00001 -0.00129 0.00201 0.00073 0.04400 D14 -1.56656 0.00029 -0.00255 0.01544 0.01289 -1.55367 D15 2.57444 -0.00017 -0.00407 0.01484 0.01077 2.58521 D16 0.53685 0.00010 -0.00395 0.01589 0.01194 0.54879 D17 1.53530 0.00042 -0.00272 0.02086 0.01814 1.55344 D18 -0.60688 -0.00004 -0.00425 0.02027 0.01602 -0.59086 D19 -2.64447 0.00023 -0.00412 0.02132 0.01719 -2.62728 D20 -0.00257 0.00014 0.00078 0.00254 0.00333 0.00076 D21 3.13275 0.00001 0.00012 0.00018 0.00031 3.13306 D22 0.00097 -0.00016 -0.00120 -0.00156 -0.00276 -0.00179 D23 -3.13424 -0.00003 -0.00053 0.00085 0.00032 -3.13392 D24 0.00114 0.00011 0.00109 -0.00017 0.00093 0.00208 D25 3.13235 -0.00002 0.00194 -0.00575 -0.00380 3.12855 D26 -0.00304 -0.00022 -0.00085 -0.01013 -0.01097 -0.01401 D27 -3.12996 0.00026 0.00376 0.00579 0.00953 -3.12043 D28 0.00963 0.00009 0.00050 0.00478 0.00528 0.01490 D29 3.14007 0.00008 -0.00044 0.00616 0.00571 -3.13741 D30 0.93488 -0.00109 -0.02071 0.03717 0.01647 0.95134 D31 3.03630 0.00096 -0.01622 0.04307 0.02685 3.06315 D32 -1.12347 -0.00021 -0.01704 0.03772 0.02068 -1.10279 D33 3.06363 -0.00106 -0.01869 0.03395 0.01527 3.07889 D34 -1.11813 0.00100 -0.01419 0.03985 0.02565 -1.09249 D35 1.00528 -0.00018 -0.01501 0.03450 0.01948 1.02476 D36 -1.13568 -0.00088 -0.01800 0.03421 0.01621 -1.11947 D37 0.96575 0.00117 -0.01351 0.04010 0.02659 0.99234 D38 3.08916 0.00000 -0.01433 0.03476 0.02043 3.10958 D39 -1.05813 0.00025 0.00470 0.00103 0.00573 -1.05240 D40 1.07223 0.00032 0.00673 0.00950 0.01625 1.08848 D41 3.13627 0.00057 0.00651 0.00699 0.01351 -3.13341 D42 3.11995 0.00011 0.00150 0.00096 0.00245 3.12240 D43 -1.03288 0.00018 0.00353 0.00943 0.01297 -1.01991 D44 1.03116 0.00042 0.00331 0.00692 0.01022 1.04138 D45 1.00864 -0.00057 0.00119 0.00241 0.00359 1.01222 D46 3.13900 -0.00050 0.00321 0.01088 0.01410 -3.13008 D47 -1.08015 -0.00026 0.00299 0.00837 0.01136 -1.06879 D48 0.00168 0.00035 -0.00875 -0.05192 -0.06066 -0.05898 D49 -3.12359 0.00010 -0.00809 -0.06575 -0.07384 3.08576 D50 2.08841 -0.00063 -0.01000 -0.05454 -0.06455 2.02386 D51 -1.03686 -0.00088 -0.00934 -0.06838 -0.07773 -1.11459 D52 -2.08915 -0.00067 -0.00892 -0.05710 -0.06602 -2.15516 D53 1.06877 -0.00092 -0.00825 -0.07094 -0.07919 0.98958 D54 1.00659 0.00118 -0.00014 0.01280 0.01266 1.01925 D55 3.10126 0.00121 0.00053 0.01148 0.01200 3.11326 D56 -1.09331 0.00120 0.00138 0.00913 0.01051 -1.08280 D57 -1.13136 -0.00123 -0.00485 0.00127 -0.00358 -1.13494 D58 0.96331 -0.00120 -0.00419 -0.00006 -0.00424 0.95907 D59 3.05193 -0.00122 -0.00334 -0.00240 -0.00574 3.04620 D60 3.08732 0.00001 -0.00228 0.00596 0.00368 3.09100 D61 -1.10119 0.00004 -0.00161 0.00463 0.00302 -1.09818 D62 0.98743 0.00002 -0.00076 0.00228 0.00152 0.98895 D63 2.38981 -0.00003 -0.00784 0.00662 -0.00123 2.38858 D64 -0.76771 -0.00055 -0.01282 -0.01070 -0.02353 -0.79125 D65 -1.74215 0.00032 -0.00555 0.01476 0.00923 -1.73292 D66 1.38351 -0.00020 -0.01052 -0.00256 -0.01308 1.37044 D67 0.32827 -0.00015 -0.00770 0.01004 0.00235 0.33062 D68 -2.82925 -0.00067 -0.01267 -0.00728 -0.01995 -2.84921 D69 -0.01168 0.00007 0.00009 0.00279 0.00288 -0.00880 D70 -3.14122 0.00009 0.00111 0.00129 0.00240 -3.13882 D71 3.10731 -0.00004 -0.00106 0.00083 -0.00024 3.10707 D72 -0.02224 -0.00003 -0.00004 -0.00067 -0.00072 -0.02296 D73 2.88472 -0.00006 0.00131 -0.00742 -0.00611 2.87860 D74 -0.25888 -0.00007 0.00059 -0.00601 -0.00542 -0.26430 D75 -0.26952 -0.00009 0.00023 -0.00585 -0.00562 -0.27515 D76 2.87007 -0.00010 -0.00050 -0.00444 -0.00493 2.86513 D77 3.12935 0.00002 -0.00098 0.00305 0.00207 3.13142 D78 -0.02988 0.00001 -0.00173 0.00465 0.00293 -0.02695 D79 -0.01026 0.00003 -0.00026 0.00165 0.00139 -0.00888 D80 3.11369 0.00002 -0.00101 0.00326 0.00225 3.11594 D81 -3.13236 -0.00001 0.00108 -0.00321 -0.00213 -3.13449 D82 0.00062 -0.00005 0.00182 -0.00604 -0.00422 -0.00360 D83 0.00728 -0.00003 0.00037 -0.00183 -0.00146 0.00582 D84 3.14026 -0.00006 0.00112 -0.00467 -0.00355 3.13671 D85 0.00609 0.00000 -0.00014 0.00021 0.00007 0.00617 D86 3.13894 -0.00001 -0.00031 0.00031 0.00000 3.13895 D87 -3.11810 0.00001 0.00061 -0.00140 -0.00078 -3.11889 D88 0.01475 -0.00001 0.00044 -0.00130 -0.00086 0.01389 D89 3.14014 -0.00003 0.00047 -0.00231 -0.00184 3.13830 D90 0.00119 -0.00002 0.00044 -0.00194 -0.00150 -0.00030 D91 0.00726 -0.00002 0.00062 -0.00237 -0.00175 0.00551 D92 -3.13169 -0.00001 0.00060 -0.00201 -0.00141 -3.13309 D93 3.14012 0.00004 -0.00036 0.00213 0.00176 -3.14130 D94 0.00231 0.00003 -0.00098 0.00350 0.00252 0.00483 D95 -0.00412 0.00003 -0.00034 0.00176 0.00143 -0.00270 D96 3.14125 0.00002 -0.00095 0.00314 0.00219 -3.13974 D97 -0.00019 0.00000 -0.00007 0.00014 0.00006 -0.00012 D98 -3.13313 0.00003 -0.00082 0.00296 0.00214 -3.13099 D99 3.13761 0.00000 0.00054 -0.00124 -0.00069 3.13692 D100 0.00467 0.00003 -0.00020 0.00158 0.00138 0.00605 D101 -3.12788 -0.00004 0.00060 -0.00489 -0.00429 -3.13216 D102 0.01392 -0.00012 -0.00151 -0.00237 -0.00388 0.01004 D103 -0.00170 0.00020 -0.00002 0.00818 0.00816 0.00646 D104 3.14009 0.00012 -0.00212 0.01070 0.00857 -3.13452 D105 -0.00993 -0.00025 -0.00140 -0.00154 -0.00293 -0.01286 D106 3.12695 0.00008 -0.00058 0.00647 0.00589 3.13283 D107 -3.13581 -0.00048 -0.00074 -0.01488 -0.01562 3.13176 D108 0.00107 -0.00015 0.00008 -0.00687 -0.00680 -0.00573 D109 -3.14137 -0.00008 0.00039 -0.00401 -0.00363 3.13819 D110 0.00113 -0.00011 -0.00002 -0.00411 -0.00413 -0.00300 D111 0.00002 0.00000 0.00251 -0.00654 -0.00404 -0.00402 D112 -3.14067 -0.00003 0.00210 -0.00664 -0.00454 3.13798 D113 -3.14049 -0.00007 -0.00041 -0.00194 -0.00236 3.14034 D114 0.00022 0.00002 -0.00059 0.00214 0.00156 0.00178 D115 0.00020 -0.00004 -0.00001 -0.00185 -0.00186 -0.00166 D116 3.14090 0.00005 -0.00018 0.00224 0.00206 -3.14023 D117 -0.00085 0.00010 0.00007 0.00331 0.00338 0.00252 D118 3.14128 0.00016 0.00029 0.00491 0.00520 -3.13671 D119 -3.14155 0.00000 0.00024 -0.00083 -0.00058 3.14106 D120 0.00058 0.00006 0.00046 0.00077 0.00124 0.00182 D121 3.13717 0.00033 0.00070 0.00900 0.00970 -3.13631 D122 0.00022 0.00000 -0.00010 0.00113 0.00102 0.00124 D123 -0.00495 0.00027 0.00049 0.00743 0.00792 0.00298 D124 3.14128 -0.00006 -0.00032 -0.00044 -0.00075 3.14053 Item Value Threshold Converged? Maximum Force 0.002885 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.280708 0.000006 NO RMS Displacement 0.065049 0.000004 NO Predicted change in Energy=-2.731719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985978 7.937100 6.684527 2 9 0 -2.049445 10.727619 2.791450 3 9 0 2.398239 9.482274 -0.085498 4 8 0 1.112181 8.399093 4.436959 5 7 0 1.157979 11.213871 5.074700 6 7 0 2.209351 10.931269 5.894459 7 7 0 2.715843 12.669519 4.529995 8 7 0 -0.487319 7.366991 6.505651 9 7 0 3.735352 4.218951 12.061122 10 6 0 3.112756 11.828447 5.527954 11 6 0 1.483437 12.249444 4.272367 12 6 0 -0.063313 10.423364 5.122955 13 6 0 -0.030890 9.186967 4.166102 14 6 0 -1.340912 8.334915 4.373811 15 6 0 -1.380547 7.111583 3.434868 16 6 0 -1.466966 7.877616 5.809315 17 6 0 -2.202956 7.238665 8.054858 18 6 0 -0.876623 7.005955 7.787081 19 6 0 2.961668 4.694880 11.332192 20 6 0 0.110101 6.417418 8.709730 21 6 0 -0.147186 6.328976 10.090603 22 6 0 0.780520 5.762963 10.952970 23 6 0 1.999537 5.276012 10.446416 24 6 0 2.272360 5.364376 9.070296 25 6 0 1.334376 5.929733 8.216884 26 6 0 0.077293 9.658076 2.712284 27 6 0 1.205095 9.350011 1.942553 28 6 0 1.291934 9.794628 0.629436 29 6 0 0.291251 10.544670 0.024982 30 6 0 -0.840764 10.854743 0.777161 31 6 0 -0.924638 10.410186 2.089524 32 1 0 4.084160 11.883010 6.000366 33 1 0 0.802488 12.661895 3.542599 34 1 0 0.939247 7.947237 5.285910 35 1 0 -2.194798 8.976785 4.146858 36 1 0 -2.759709 7.023716 8.954456 37 1 0 -1.071994 6.718442 10.500251 38 1 0 0.571318 5.703046 12.014831 39 1 0 3.210323 4.988222 8.677602 40 1 0 1.542190 5.987967 7.155670 41 1 0 2.006504 8.765247 2.373241 42 1 0 0.395022 10.872316 -1.002599 43 1 0 -1.656633 11.432716 0.359514 44 1 0 -0.906012 11.069315 4.879075 45 1 0 -0.172957 10.086395 6.152994 46 1 0 -0.509598 6.474940 3.602519 47 1 0 -2.282710 6.524418 3.619432 48 1 0 -1.387943 7.427027 2.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880588 0.000000 3 F 8.786955 5.441471 0.000000 4 O 4.696797 4.257419 4.824919 0.000000 5 N 5.522784 3.967019 5.582501 2.886483 0.000000 6 N 6.048197 5.273279 6.155904 3.120898 1.362810 7 N 7.716771 5.431527 5.618023 4.562557 2.200581 8 N 2.569109 5.246842 7.499607 2.811249 4.421890 9 N 9.375963 12.718233 13.305293 9.081986 10.216744 10 C 7.326308 5.945468 6.125839 4.117407 2.098642 11 C 6.662618 4.121931 5.242622 3.871708 1.349841 12 C 4.142702 3.077857 5.837197 2.439273 1.455604 13 C 4.078869 2.887531 4.905505 1.414469 2.519384 14 C 2.864246 2.954812 5.931536 2.454746 3.876092 15 C 3.717415 3.733247 5.682638 2.979189 5.095285 16 C 1.754118 4.191575 7.229353 2.967709 4.308200 17 C 1.725903 6.316631 9.616141 5.042412 5.998290 18 C 2.555785 6.338976 8.878872 4.137571 5.403996 19 C 8.215064 11.595235 12.393556 8.042763 9.214486 20 C 3.999574 7.633316 9.590879 4.815369 6.108802 21 C 4.716584 8.731798 10.953334 6.151023 7.122145 22 C 6.093684 9.963278 11.760019 7.036873 8.025517 23 C 6.788855 10.232926 11.347811 6.830417 8.051194 24 C 6.321465 9.320208 10.039994 5.658916 7.170998 25 C 5.004308 7.994078 9.092959 4.520502 6.150329 26 C 5.303216 2.381849 3.639406 2.372876 3.028100 27 C 6.484421 3.634619 2.356709 2.671130 3.645069 28 C 7.642975 4.087737 1.353738 4.059195 4.668251 29 C 7.866968 3.628453 2.362264 4.974230 5.167078 30 C 6.929037 2.352537 3.622015 4.820616 4.753186 31 C 5.610644 1.363325 4.078388 3.701835 3.727530 32 H 8.125584 7.018061 6.756005 4.838861 3.141200 33 H 6.822600 3.526920 5.081289 4.366609 2.137868 34 H 4.166968 4.783841 5.773822 0.977137 3.280754 35 H 2.854238 2.218936 6.266126 3.369569 4.136007 36 H 2.457244 7.225373 10.694377 6.106633 6.925185 37 H 4.439393 8.743827 11.477777 6.660234 7.390417 38 H 6.786567 10.825225 12.807739 8.061349 8.881373 39 H 7.145794 9.759744 9.881695 5.832605 7.480088 40 H 4.952312 7.376351 8.085636 3.659210 5.638095 41 H 6.648149 4.525099 2.590942 2.278775 3.743478 42 H 8.895985 4.515658 2.605028 6.018300 6.134518 43 H 7.347943 2.562377 4.521531 5.787466 5.495717 44 H 4.170933 2.404657 6.171204 3.376190 2.078274 45 H 3.579816 3.902864 6.774569 2.728249 2.050685 46 H 4.215345 4.595023 5.576831 2.651192 5.235035 47 H 3.447472 4.290323 6.662335 3.963338 5.995591 48 H 4.610951 3.390137 4.968399 3.374535 5.294528 6 7 8 9 10 6 N 0.000000 7 N 2.267114 0.000000 8 N 4.511060 6.502328 0.000000 9 N 9.241841 11.365270 7.655348 0.000000 10 C 1.324913 1.364135 5.815584 10.048599 0.000000 11 C 2.212627 1.327276 5.719246 11.411601 2.099623 12 C 2.453199 3.622226 3.381279 10.052998 3.496526 13 C 3.323926 4.450295 2.999022 10.059677 4.326033 14 C 4.653794 5.938893 2.492036 10.089815 5.776848 15 C 5.790247 6.990735 3.208240 10.438008 6.842484 16 C 4.779890 6.488057 1.305884 8.918242 6.054922 17 C 6.145820 8.131015 2.315150 7.773823 7.463788 18 C 5.339789 7.455895 1.387071 6.877873 6.653963 19 C 8.308278 10.484521 6.506242 1.164660 9.197814 20 C 5.719044 7.959199 2.473169 5.404399 6.958367 21 C 6.658979 8.906166 3.747672 4.838310 7.854245 22 C 7.371667 9.628115 4.894789 3.513261 8.465236 23 C 7.262662 9.496371 5.107472 2.595710 8.268308 24 C 6.409384 8.612556 4.266579 3.520992 7.418804 25 C 5.583423 7.805531 2.883158 4.844546 6.722188 26 C 4.036450 4.397136 4.467381 11.417804 4.674670 27 C 4.373381 4.471727 5.255330 11.623916 4.757826 28 C 5.463889 5.050434 6.602202 12.951522 5.607789 29 C 6.187029 5.539745 7.259675 14.026590 6.315985 30 C 5.957834 5.479656 6.716021 13.867312 6.256872 31 C 4.956909 4.930881 5.380935 12.628526 5.489519 32 H 2.105216 2.157053 6.445786 9.777128 1.081562 33 H 3.241230 2.153123 6.203168 12.347074 3.158102 34 H 3.299688 5.101729 1.964572 8.223249 4.454942 35 H 5.125489 6.156092 3.327286 10.974481 6.181386 36 H 7.023112 9.024002 3.358309 7.726830 8.325395 37 H 7.051841 9.241590 4.088922 5.638648 8.267286 38 H 8.214404 10.447655 5.851537 3.495110 9.276800 39 H 6.638346 8.743539 4.903923 3.509365 7.531167 40 H 5.145094 7.274253 2.538333 5.657105 6.263173 41 H 4.139055 4.516424 5.025046 10.840331 4.534225 42 H 7.131947 6.263046 8.333046 15.036152 7.137813 43 H 6.769999 6.167750 7.461395 14.766162 7.043894 44 H 3.279564 3.974964 4.065496 10.956804 4.140992 45 H 2.540874 4.201407 2.760136 9.198248 3.771118 46 H 5.701275 7.045317 3.037174 9.729186 6.744537 47 H 6.691390 7.973514 3.501945 10.620470 7.802963 48 H 6.124112 6.993308 4.213925 11.405242 7.034094 11 12 13 14 15 11 C 0.000000 12 C 2.539783 0.000000 13 C 3.418075 1.563744 0.000000 14 C 4.828123 2.560293 1.576482 0.000000 15 C 5.941500 3.943684 2.581376 1.542636 0.000000 16 C 5.493629 2.986999 2.544968 1.511847 2.496452 17 C 7.280428 4.828709 4.861704 3.936367 4.694338 18 C 6.739233 4.408824 4.310866 3.692169 4.382563 19 C 10.444986 8.973331 8.971460 8.954391 9.330757 20 C 7.455788 5.379837 5.323048 4.958068 5.525222 21 C 8.459476 6.438058 6.578857 6.174989 6.814138 22 C 9.338039 7.511356 7.644852 7.375686 7.937937 23 C 9.328128 7.686990 7.672062 7.575752 7.997255 24 C 8.428919 6.828633 6.630858 6.628485 6.939345 25 C 7.451186 5.631932 5.374231 5.264150 5.624523 26 C 3.335609 2.533135 1.532069 2.553965 3.021929 27 C 3.729908 3.588300 2.549198 3.663821 3.731368 28 C 4.397016 4.735369 3.824543 4.804476 4.712891 29 C 4.729465 5.111727 4.369898 5.143859 5.119406 30 C 4.423072 4.435813 3.862938 4.419906 4.622339 31 C 3.734501 3.153373 2.570453 3.114162 3.591460 32 H 3.143885 4.483520 5.250410 6.683268 7.694889 33 H 1.079986 2.873701 3.627450 4.899779 5.965167 34 H 4.453357 2.676357 1.931856 2.486232 3.083200 35 H 4.924983 2.754739 2.174176 1.092074 2.156134 36 H 8.199663 5.788658 5.920679 4.971371 5.689961 37 H 8.712562 6.607511 6.877423 6.341811 7.083036 38 H 10.180031 8.377477 8.608305 8.304731 8.911202 39 H 8.666808 7.272756 6.963372 7.101881 7.284985 40 H 6.893691 5.136372 4.652494 4.643187 4.863052 41 H 4.002487 3.820265 2.746484 3.923348 3.915836 42 H 5.559352 6.159061 5.453189 6.193356 6.081683 43 H 5.083060 5.123263 4.709197 5.080416 5.310952 44 H 2.733178 1.089436 2.194858 2.814494 4.239643 45 H 3.310464 1.089289 2.185610 2.756319 4.206660 46 H 6.145387 4.254521 2.811028 2.178412 1.091775 47 H 6.883757 4.731605 3.529690 2.175769 1.092119 48 H 5.919931 4.266647 2.845203 2.182620 1.091918 16 17 18 19 20 16 C 0.000000 17 C 2.447939 0.000000 18 C 2.240504 1.372960 0.000000 19 C 7.761752 6.624584 5.713262 0.000000 20 C 3.609949 2.540382 1.473527 4.239796 0.000000 21 C 4.740205 3.032818 2.509302 3.725155 1.407419 22 C 5.998345 4.413375 3.783385 2.458051 2.431028 23 C 6.347259 5.218477 4.282179 1.431087 2.808709 24 C 5.561738 4.957068 3.775912 2.457549 2.431926 25 C 4.175902 3.775218 2.496297 3.725330 1.406976 26 C 3.891834 6.292550 5.804935 10.356436 6.817060 27 C 4.925413 7.309778 6.632243 10.626435 7.456125 28 C 6.173946 8.595586 7.981931 11.972654 8.837049 29 C 6.607799 9.034912 8.610262 13.007850 9.617270 30 C 5.880305 8.239931 7.997089 12.798870 9.138909 31 C 4.532645 6.875889 6.637262 11.541015 7.800001 32 H 6.847969 8.081999 7.182436 9.019843 7.280556 33 H 5.760013 7.668416 7.268060 11.349588 8.134626 34 H 2.463465 4.247657 3.230983 7.157202 3.840622 35 H 2.121715 4.277101 4.344305 9.826133 5.716881 36 H 3.506029 1.079562 2.215647 6.619007 2.943348 37 H 4.848151 2.744022 2.735347 4.588830 2.166548 38 H 6.884170 5.073077 4.654887 2.682567 3.412732 39 H 6.201024 5.895413 4.644071 2.682299 3.413942 40 H 3.799798 4.049556 2.699192 4.596774 2.156481 41 H 4.965832 7.234001 6.381003 9.886508 7.018529 42 H 7.670554 10.099031 9.686294 14.031944 10.689090 43 H 6.509611 8.781050 8.681784 13.679430 9.899529 44 H 3.371492 5.142134 4.996825 9.860785 6.111183 45 H 2.582882 3.980898 3.557316 8.106689 4.480895 46 H 2.784600 4.824319 4.234057 8.658299 5.144992 47 H 2.700402 4.493274 4.424732 9.504598 5.625667 48 H 3.450244 5.726747 5.438040 10.312852 6.573306 21 22 23 24 25 21 C 0.000000 22 C 1.387330 0.000000 23 C 2.417385 1.407025 0.000000 24 C 2.797442 2.434937 1.405684 0.000000 25 C 2.421826 2.796557 2.416734 1.388436 0.000000 26 C 8.097710 9.141955 9.094741 7.979881 6.766197 27 C 8.794660 9.707460 9.462784 8.235839 7.147184 28 C 10.178188 11.094648 10.830129 9.583135 8.515198 29 C 10.921586 11.938384 11.801834 10.610275 9.460075 30 C 10.378046 11.493558 11.518856 10.421696 9.183487 31 C 9.015430 10.152090 10.234656 9.187609 7.919732 32 H 8.092072 8.537991 8.231976 7.429648 6.922122 33 H 9.158827 10.124690 10.180711 9.271987 8.213030 34 H 5.184996 6.075509 5.906816 4.771785 3.580092 35 H 6.821417 8.093475 8.424523 7.566058 6.189080 36 H 2.932366 4.256381 5.284963 5.299862 4.301434 37 H 1.083866 2.133003 3.393789 3.881104 3.409756 38 H 2.147251 1.083930 2.163814 3.417386 3.880470 39 H 3.881631 3.417815 2.162760 1.084193 2.148925 40 H 3.403544 3.879466 3.397802 2.141917 1.082938 41 H 8.374454 9.172159 8.794940 7.515793 6.529936 42 H 11.999794 13.007295 12.844182 11.632928 10.502875 43 H 11.091469 12.259980 12.370051 11.319869 10.048244 44 H 7.085666 8.239779 8.543995 7.759813 6.524999 45 H 5.442760 6.530004 6.803895 6.065285 4.879501 46 H 6.499837 7.496695 7.387294 6.234519 4.998985 47 H 6.817237 7.983982 8.154990 7.197658 5.879926 48 H 7.877289 8.989093 9.000847 7.892081 6.603858 26 27 28 29 30 26 C 0.000000 27 C 1.399759 0.000000 28 C 2.415006 1.389066 0.000000 29 C 2.837854 2.437088 1.388990 0.000000 30 C 2.453475 2.794261 2.386225 1.394050 0.000000 31 C 1.399058 2.383554 2.724694 2.399750 1.388150 32 H 5.640638 5.583094 6.403496 7.202952 7.252177 33 H 3.199728 3.700110 4.116710 4.137346 3.689677 34 H 3.208347 3.635448 5.021951 5.902874 5.652508 35 H 2.772103 4.069094 5.019803 5.062465 4.088397 36 H 7.345281 8.384396 9.664353 10.071791 9.231862 37 H 8.403258 9.238207 10.605851 11.235199 10.568866 38 H 10.120460 10.730928 12.119718 12.933531 12.442636 39 H 8.198075 8.270853 9.568423 10.689383 10.641632 40 H 5.946369 6.212371 7.559433 8.554244 8.369549 41 H 2.152660 1.081525 2.147345 3.409216 3.875616 42 H 3.921184 3.412851 2.151604 1.083533 2.166800 43 H 3.419264 3.877261 3.383820 2.166746 1.083570 44 H 2.766491 4.004490 4.951286 5.027018 4.108041 45 H 3.476286 4.491001 5.721951 6.162632 5.471371 46 H 3.356980 3.736535 4.806773 5.477484 5.222547 47 H 4.026456 4.791731 5.693192 5.975598 5.376749 48 H 2.688617 3.259065 3.985626 4.257991 3.827321 31 32 33 34 35 31 C 0.000000 32 H 6.523186 0.000000 33 H 3.188195 4.173326 0.000000 34 H 4.444892 5.088342 5.028502 0.000000 35 H 2.810795 7.162887 4.788412 3.489935 0.000000 36 H 7.871655 8.898198 8.588743 5.290878 5.219828 37 H 9.186458 8.573660 9.340623 5.722270 6.835672 38 H 11.086333 9.311595 10.966209 7.102827 8.959563 39 H 9.481474 7.447770 9.542074 5.041540 8.102567 40 H 7.162897 6.522872 7.625139 2.774577 5.652527 41 H 3.373116 5.214704 4.242748 3.208087 4.565238 42 H 3.393566 7.979521 4.901779 6.956839 6.067710 43 H 2.138765 8.060935 4.205970 6.569363 4.545898 44 H 2.866426 5.178919 2.690994 3.649365 2.564332 45 H 4.145076 4.623220 3.794582 2.562192 3.056740 46 H 4.236457 7.489960 6.324837 2.664698 3.065196 47 H 4.391375 8.655656 6.869714 3.896482 2.509982 48 H 3.033791 7.927030 5.790629 3.751724 2.478095 36 37 38 39 40 36 H 0.000000 37 H 2.308908 0.000000 38 H 4.712304 2.454681 0.000000 39 H 6.313569 4.965274 4.314211 0.000000 40 H 4.776478 4.307409 4.963388 2.469501 0.000000 41 H 8.310361 8.928317 10.217490 7.447151 5.549820 42 H 11.131352 12.317563 14.007352 11.672821 9.577588 43 H 9.722606 11.198246 13.177226 11.593504 9.277148 44 H 6.034219 7.110222 9.049771 8.267569 6.082489 45 H 4.890754 5.572254 7.357230 6.619032 4.554580 46 H 5.831584 6.924903 8.516525 6.465648 4.131810 47 H 5.379526 6.989216 8.905215 7.623541 5.236661 48 H 6.718826 8.147740 9.972823 8.162820 5.776905 41 42 43 44 45 41 H 0.000000 42 H 4.293356 0.000000 43 H 4.958735 2.525606 0.000000 44 H 4.480032 6.027071 4.595860 0.000000 45 H 4.558729 7.220995 6.130112 1.768154 0.000000 46 H 3.617652 6.431358 6.034261 4.784874 4.434056 47 H 4.997166 6.887499 5.925405 4.913053 4.853625 48 H 3.648749 5.153206 4.498745 4.438056 4.765718 46 47 48 46 H 0.000000 47 H 1.773883 0.000000 48 H 1.774626 1.768606 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): 0.2284752 0.0714813 0.0643838 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 3103.4589743066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.026721 0.010680 -0.016775 Rot= 1.000000 -0.000437 0.000735 -0.000359 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3187 1688. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2985 912. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44380089 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000002011 0.000781656 -0.000274483 2 9 0.000164581 0.001640837 -0.000037910 3 9 -0.000446323 0.000089220 0.000175848 4 8 -0.000410309 0.000464952 -0.000344956 5 7 0.001122754 -0.000306687 0.001214802 6 7 -0.000312994 -0.001478071 0.000957003 7 7 -0.000435286 0.000570669 -0.000692360 8 7 0.000169182 0.000240195 -0.000211348 9 7 -0.000150853 0.000409568 -0.000714921 10 6 -0.002753617 0.000242709 -0.001447381 11 6 0.001637369 0.000613565 0.000714906 12 6 0.001295173 -0.000288323 -0.000840782 13 6 -0.000888151 -0.000191453 -0.000210858 14 6 0.000071639 0.000076783 0.000781876 15 6 0.000210591 0.000055199 0.000401224 16 6 -0.000554377 -0.000756184 -0.000114030 17 6 0.000075874 -0.000192475 -0.000525862 18 6 0.000639073 -0.000080375 -0.000155276 19 6 0.000191206 -0.000760751 0.001420049 20 6 0.000312711 -0.000047891 0.000004994 21 6 0.000434306 -0.000159044 -0.000752002 22 6 0.000585653 -0.000155536 -0.000620163 23 6 0.000276307 0.000103800 -0.000234952 24 6 -0.000703748 0.000181234 0.000642541 25 6 -0.000764715 0.000181875 0.000197005 26 6 -0.000411934 -0.000961185 -0.000465210 27 6 0.000026384 0.000227388 0.000373360 28 6 0.000344578 0.000092565 -0.000173674 29 6 0.000382729 -0.000281432 -0.000005896 30 6 0.000014528 -0.000102519 0.000310560 31 6 0.000052999 0.000148113 -0.000052626 32 1 -0.000052458 -0.000040089 -0.000051882 33 1 0.000073551 0.000256332 -0.000432331 34 1 0.000368419 -0.000293372 0.001204772 35 1 0.000218634 -0.000497142 0.000359142 36 1 -0.000054347 -0.000095076 0.000127552 37 1 -0.000340976 0.000222107 0.000004633 38 1 0.000212981 -0.000113605 0.000242190 39 1 0.000167709 -0.000057524 0.000161654 40 1 -0.000103979 0.000196444 -0.000265543 41 1 0.000133195 -0.000108040 0.000089343 42 1 0.000092646 0.000040067 -0.000142056 43 1 -0.000244974 0.000126265 -0.000058963 44 1 -0.000655381 0.000718231 -0.000636229 45 1 0.000116374 -0.000165196 0.000364690 46 1 0.000230144 -0.000221775 -0.000122033 47 1 -0.000441848 -0.000386999 0.000088623 48 1 0.000102969 0.000060971 -0.000253039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753617 RMS 0.000554157 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 0.002076744 RMS 0.000534234 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.38D-05 DEPred=-2.73D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00192 0.00230 0.00246 0.00597 0.00655 Eigenvalues --- 0.00917 0.01106 0.01151 0.01256 0.01446 Eigenvalues --- 0.01600 0.01616 0.01655 0.01738 0.01750 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02117 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02397 Eigenvalues --- 0.02450 0.02489 0.02624 0.04126 0.04395 Eigenvalues --- 0.04657 0.05352 0.05369 0.05497 0.05569 Eigenvalues --- 0.05812 0.06629 0.07208 0.09621 0.12745 Eigenvalues --- 0.15502 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16053 0.16676 Eigenvalues --- 0.17294 0.17806 0.19909 0.21913 0.22110 Eigenvalues --- 0.22279 0.22553 0.23186 0.23534 0.23630 Eigenvalues --- 0.23736 0.24350 0.24554 0.24665 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25270 0.26398 0.27630 0.28225 0.28837 Eigenvalues --- 0.29291 0.30663 0.32075 0.33264 0.34322 Eigenvalues --- 0.34422 0.34477 0.34519 0.34706 0.34960 Eigenvalues --- 0.35291 0.35361 0.35368 0.35389 0.35453 Eigenvalues --- 0.35468 0.35545 0.35761 0.35807 0.35911 Eigenvalues --- 0.35952 0.37482 0.40589 0.41126 0.41874 Eigenvalues --- 0.42350 0.42657 0.43299 0.44761 0.45004 Eigenvalues --- 0.45906 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47518 0.47728 0.48449 0.50411 Eigenvalues --- 0.51394 0.52608 0.52802 0.54090 0.58489 Eigenvalues --- 0.61122 0.63697 1.25352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.65848001D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42271 0.51408 0.06321 Iteration 1 RMS(Cart)= 0.07038581 RMS(Int)= 0.00071247 Iteration 2 RMS(Cart)= 0.00162715 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31480 -0.00048 0.00209 -0.00417 -0.00209 3.31271 R2 3.26148 0.00043 0.00102 -0.00119 -0.00017 3.26131 R3 2.57631 0.00023 0.00112 -0.00170 -0.00058 2.57573 R4 2.55819 -0.00048 -0.00300 0.00473 0.00173 2.55993 R5 2.67296 0.00004 -0.00215 0.00363 0.00147 2.67443 R6 1.84652 0.00112 -0.00014 0.00119 0.00105 1.84757 R7 2.57534 -0.00128 0.00012 -0.00114 -0.00102 2.57432 R8 2.55083 0.00096 0.00175 -0.00220 -0.00046 2.55037 R9 2.75069 -0.00070 -0.00306 0.00452 0.00146 2.75215 R10 2.50372 0.00002 -0.00036 0.00060 0.00025 2.50397 R11 2.57784 -0.00024 -0.00024 0.00018 -0.00006 2.57778 R12 2.50819 -0.00201 -0.00235 0.00266 0.00031 2.50850 R13 2.46776 -0.00014 -0.00127 0.00214 0.00086 2.46863 R14 2.62118 -0.00060 -0.00063 0.00065 0.00002 2.62120 R15 2.20089 -0.00072 -0.00052 0.00066 0.00014 2.20103 R16 2.04386 -0.00007 0.00021 -0.00045 -0.00024 2.04361 R17 2.04088 0.00034 0.00071 -0.00086 -0.00015 2.04073 R18 2.95505 -0.00041 -0.00030 0.00012 -0.00018 2.95487 R19 2.05874 0.00108 0.00125 -0.00106 0.00019 2.05893 R20 2.05846 0.00038 0.00102 -0.00136 -0.00034 2.05812 R21 2.97912 -0.00008 -0.00165 0.00321 0.00156 2.98068 R22 2.89519 0.00028 0.00063 -0.00092 -0.00030 2.89489 R23 2.91516 0.00032 0.00027 -0.00003 0.00024 2.91540 R24 2.85698 -0.00102 -0.00160 0.00191 0.00031 2.85728 R25 2.06372 -0.00054 0.00064 -0.00152 -0.00088 2.06284 R26 2.06316 0.00030 0.00045 -0.00045 0.00000 2.06315 R27 2.06381 0.00059 0.00103 -0.00109 -0.00006 2.06375 R28 2.06343 0.00026 0.00073 -0.00095 -0.00022 2.06321 R29 2.59452 0.00034 0.00030 -0.00033 -0.00003 2.59449 R30 2.04008 0.00015 0.00039 -0.00051 -0.00012 2.03996 R31 2.78456 0.00013 0.00001 0.00015 0.00017 2.78473 R32 2.70436 0.00061 0.00079 -0.00078 0.00001 2.70438 R33 2.65964 -0.00046 -0.00062 0.00065 0.00004 2.65967 R34 2.65880 -0.00079 -0.00073 0.00059 -0.00014 2.65865 R35 2.62167 0.00053 0.00016 0.00016 0.00031 2.62199 R36 2.04821 0.00037 0.00080 -0.00096 -0.00016 2.04805 R37 2.65889 -0.00067 -0.00049 0.00026 -0.00023 2.65866 R38 2.04833 0.00020 0.00056 -0.00073 -0.00017 2.04816 R39 2.65636 -0.00038 -0.00048 0.00048 0.00000 2.65636 R40 2.62376 0.00057 0.00023 0.00007 0.00030 2.62406 R41 2.04883 0.00011 0.00047 -0.00068 -0.00021 2.04862 R42 2.04646 0.00025 0.00043 -0.00048 -0.00004 2.04641 R43 2.64516 -0.00008 0.00009 -0.00025 -0.00016 2.64500 R44 2.64384 0.00088 -0.00006 0.00080 0.00074 2.64458 R45 2.62495 -0.00013 0.00045 -0.00088 -0.00043 2.62452 R46 2.04379 0.00019 0.00015 -0.00002 0.00012 2.04391 R47 2.62481 -0.00037 0.00032 -0.00083 -0.00051 2.62430 R48 2.63437 0.00032 0.00006 0.00017 0.00023 2.63460 R49 2.04758 0.00016 0.00042 -0.00055 -0.00013 2.04745 R50 2.62322 0.00003 -0.00006 0.00015 0.00009 2.62331 R51 2.04765 0.00027 0.00052 -0.00059 -0.00007 2.04758 A1 1.56035 -0.00063 -0.00137 0.00160 0.00023 1.56058 A2 1.85555 0.00073 0.00289 -0.00318 -0.00029 1.85526 A3 1.90775 0.00082 -0.00064 0.00247 0.00182 1.90958 A4 2.11149 -0.00036 -0.00224 0.00308 0.00084 2.11233 A5 2.26353 -0.00045 0.00280 -0.00537 -0.00257 2.26096 A6 1.79181 -0.00192 -0.00011 -0.00290 -0.00301 1.78880 A7 1.78956 -0.00122 0.00049 -0.00316 -0.00267 1.78689 A8 1.96475 -0.00002 -0.00031 0.00071 0.00040 1.96515 A9 2.00588 0.00201 0.00015 0.00324 0.00339 2.00927 A10 2.12439 -0.00102 0.00025 -0.00221 -0.00196 2.12243 A11 2.15288 -0.00099 -0.00040 -0.00105 -0.00144 2.15144 A12 1.92977 0.00031 0.00011 0.00036 0.00047 1.93023 A13 2.14434 0.00019 0.00016 0.00033 0.00049 2.14483 A14 2.20898 -0.00050 -0.00023 -0.00076 -0.00099 2.20799 A15 1.97329 0.00123 -0.00002 0.00207 0.00206 1.97534 A16 1.89608 -0.00047 0.00184 -0.00411 -0.00227 1.89381 A17 1.85855 -0.00040 -0.00091 0.00071 -0.00020 1.85835 A18 1.92609 -0.00042 -0.00176 0.00235 0.00059 1.92668 A19 1.91358 -0.00030 0.00073 -0.00163 -0.00091 1.91268 A20 1.89362 0.00034 0.00018 0.00049 0.00067 1.89428 A21 1.91770 0.00045 0.00157 -0.00347 -0.00189 1.91581 A22 1.92331 -0.00098 -0.00474 0.00638 0.00165 1.92496 A23 1.87122 -0.00014 0.00112 -0.00364 -0.00253 1.86869 A24 1.90656 0.00013 -0.00043 0.00195 0.00152 1.90808 A25 1.91663 -0.00100 -0.00096 0.00056 -0.00041 1.91622 A26 1.92826 0.00153 0.00347 -0.00191 0.00156 1.92982 A27 1.94955 0.00047 -0.00095 0.00147 0.00055 1.95010 A28 1.93678 -0.00076 -0.00573 0.00828 0.00255 1.93933 A29 1.88041 0.00027 0.00321 -0.00370 -0.00050 1.87991 A30 1.91337 -0.00028 -0.00075 -0.00085 -0.00157 1.91180 A31 1.89602 -0.00014 0.00216 -0.00313 -0.00097 1.89504 A32 1.88590 0.00046 0.00237 -0.00249 -0.00013 1.88577 A33 1.92673 0.00019 -0.00072 0.00152 0.00081 1.92754 A34 1.92273 0.00009 0.00094 -0.00121 -0.00027 1.92246 A35 1.93240 -0.00004 -0.00011 -0.00004 -0.00015 1.93225 A36 1.89602 -0.00011 0.00029 -0.00059 -0.00029 1.89573 A37 1.89744 -0.00014 -0.00080 0.00082 0.00003 1.89747 A38 1.88758 0.00000 0.00039 -0.00054 -0.00015 1.88743 A39 1.97887 0.00067 0.00104 -0.00115 -0.00009 1.97877 A40 2.13613 0.00094 -0.00084 0.00244 0.00163 2.13775 A41 2.16763 -0.00160 0.00005 -0.00185 -0.00178 2.16586 A42 1.93052 0.00040 0.00037 0.00006 0.00044 1.93096 A43 2.10391 -0.00016 0.00082 -0.00158 -0.00076 2.10315 A44 2.24847 -0.00024 -0.00116 0.00151 0.00035 2.24882 A45 1.99018 -0.00041 0.00030 -0.00130 -0.00099 1.98919 A46 2.08803 0.00009 -0.00084 0.00169 0.00085 2.08888 A47 2.20492 0.00032 0.00053 -0.00040 0.00013 2.20504 A48 2.11417 0.00027 0.00103 -0.00137 -0.00034 2.11383 A49 2.09646 0.00005 -0.00043 0.00088 0.00045 2.09691 A50 2.07256 -0.00032 -0.00060 0.00049 -0.00011 2.07244 A51 2.10979 0.00021 0.00034 -0.00023 0.00011 2.10989 A52 2.09928 -0.00027 -0.00067 0.00059 -0.00008 2.09919 A53 2.07400 0.00005 0.00033 -0.00035 -0.00002 2.07398 A54 2.09065 0.00026 0.00085 -0.00101 -0.00016 2.09049 A55 2.09721 0.00015 0.00076 -0.00084 -0.00007 2.09714 A56 2.09529 -0.00041 -0.00161 0.00185 0.00024 2.09552 A57 2.09460 0.00011 0.00046 -0.00055 -0.00009 2.09451 A58 2.09552 0.00052 0.00131 -0.00146 -0.00015 2.09538 A59 2.09306 -0.00063 -0.00177 0.00200 0.00023 2.09329 A60 2.09002 0.00046 0.00138 -0.00159 -0.00021 2.08982 A61 2.09518 -0.00045 -0.00159 0.00180 0.00021 2.09539 A62 2.09797 -0.00001 0.00021 -0.00022 0.00000 2.09797 A63 2.11026 0.00001 -0.00020 0.00035 0.00014 2.11041 A64 2.08472 -0.00023 -0.00099 0.00120 0.00021 2.08493 A65 2.08815 0.00022 0.00121 -0.00157 -0.00036 2.08779 A66 2.10718 -0.00197 -0.00044 -0.00219 -0.00262 2.10456 A67 2.13783 0.00208 0.00026 0.00244 0.00270 2.14053 A68 2.03817 -0.00011 0.00012 -0.00024 -0.00012 2.03805 A69 2.09412 0.00026 0.00056 -0.00061 -0.00005 2.09407 A70 2.09099 -0.00015 -0.00057 0.00071 0.00014 2.09113 A71 2.09808 -0.00011 0.00001 -0.00010 -0.00010 2.09799 A72 2.06744 0.00008 0.00119 -0.00185 -0.00065 2.06679 A73 2.07548 -0.00010 -0.00007 0.00001 -0.00006 2.07542 A74 2.14026 0.00003 -0.00113 0.00183 0.00071 2.14097 A75 2.06045 -0.00001 0.00069 -0.00124 -0.00054 2.05991 A76 2.10249 -0.00007 -0.00149 0.00238 0.00089 2.10337 A77 2.12024 0.00008 0.00080 -0.00114 -0.00034 2.11990 A78 2.08052 0.00021 0.00002 0.00032 0.00034 2.08086 A79 2.12010 -0.00004 0.00077 -0.00132 -0.00056 2.11954 A80 2.08256 -0.00017 -0.00078 0.00100 0.00022 2.08278 A81 2.07927 0.00118 0.00078 0.00032 0.00110 2.08037 A82 2.05109 -0.00080 -0.00053 -0.00025 -0.00078 2.05031 A83 2.15282 -0.00038 -0.00025 -0.00006 -0.00032 2.15250 A84 3.13177 0.00085 0.00804 0.00196 0.01000 3.14177 A85 3.14741 -0.00037 -0.00580 0.00369 -0.00211 3.14529 D1 0.00766 -0.00027 -0.00600 0.00538 -0.00061 0.00705 D2 3.11481 -0.00022 0.00474 -0.01230 -0.00757 3.10724 D3 0.00087 0.00024 0.00410 -0.00251 0.00159 0.00246 D4 -3.11745 0.00011 0.00270 -0.00240 0.00031 -3.11714 D5 1.27258 -0.00002 -0.02971 0.04379 0.01408 1.28666 D6 -0.82911 0.00015 -0.02717 0.03953 0.01236 -0.81676 D7 -2.92845 -0.00105 -0.02933 0.04038 0.01106 -2.91740 D8 0.00060 0.00006 0.00146 -0.00188 -0.00042 0.00018 D9 3.11408 0.00012 -0.00096 0.00386 0.00290 3.11698 D10 -0.00178 -0.00005 -0.00073 0.00065 -0.00008 -0.00186 D11 -3.12892 -0.00008 -0.00349 0.00511 0.00162 -3.12730 D12 -3.11205 -0.00011 0.00210 -0.00595 -0.00385 -3.11591 D13 0.04400 -0.00014 -0.00067 -0.00149 -0.00216 0.04184 D14 -1.55367 -0.00004 -0.00793 0.01419 0.00626 -1.54741 D15 2.58521 0.00000 -0.00700 0.01276 0.00576 2.59097 D16 0.54879 0.00005 -0.00765 0.01387 0.00622 0.55502 D17 1.55344 0.00005 -0.01100 0.02141 0.01041 1.56386 D18 -0.59086 0.00009 -0.01007 0.01998 0.00992 -0.58094 D19 -2.62728 0.00014 -0.01072 0.02110 0.01038 -2.61690 D20 0.00076 -0.00006 -0.00177 0.00258 0.00081 0.00157 D21 3.13306 0.00002 -0.00015 0.00065 0.00049 3.13355 D22 -0.00179 0.00003 0.00136 -0.00222 -0.00086 -0.00264 D23 -3.13392 -0.00005 -0.00029 -0.00024 -0.00053 -3.13445 D24 0.00208 0.00001 -0.00033 0.00085 0.00052 0.00260 D25 3.12855 0.00005 0.00257 -0.00380 -0.00123 3.12732 D26 -0.01401 0.00023 0.00617 -0.00672 -0.00055 -0.01456 D27 -3.12043 0.00012 -0.00478 0.01124 0.00646 -3.11398 D28 0.01490 -0.00005 -0.00295 0.00478 0.00183 0.01674 D29 -3.13741 -0.00009 -0.00338 0.00406 0.00068 -3.13673 D30 0.95134 0.00013 -0.01348 0.01737 0.00388 0.95523 D31 3.06315 -0.00071 -0.01861 0.02431 0.00570 3.06885 D32 -1.10279 0.00063 -0.01521 0.02354 0.00833 -1.09446 D33 3.07889 0.00009 -0.01240 0.01522 0.00282 3.08171 D34 -1.09249 -0.00075 -0.01753 0.02216 0.00463 -1.08785 D35 1.02476 0.00059 -0.01413 0.02140 0.00727 1.03203 D36 -1.11947 0.00005 -0.01282 0.01626 0.00344 -1.11603 D37 0.99234 -0.00079 -0.01795 0.02320 0.00525 0.99759 D38 3.10958 0.00055 -0.01454 0.02243 0.00789 3.11747 D39 -1.05240 -0.00009 -0.00241 -0.04023 -0.04264 -1.09504 D40 1.08848 -0.00066 -0.00809 -0.03434 -0.04244 1.04604 D41 -3.13341 -0.00037 -0.00655 -0.03490 -0.04145 3.10832 D42 3.12240 -0.00012 -0.00113 -0.04119 -0.04230 3.08009 D43 -1.01991 -0.00070 -0.00681 -0.03529 -0.04210 -1.06201 D44 1.04138 -0.00040 -0.00527 -0.03586 -0.04112 1.00027 D45 1.01222 0.00007 -0.00184 -0.04193 -0.04376 0.96846 D46 -3.13008 -0.00050 -0.00752 -0.03603 -0.04356 3.10954 D47 -1.06879 -0.00021 -0.00598 -0.03660 -0.04258 -1.11137 D48 -0.05898 0.00061 0.03334 0.02636 0.05969 0.00071 D49 3.08576 0.00117 0.04107 0.02595 0.06701 -3.13041 D50 2.02386 0.00051 0.03534 0.02037 0.05571 2.07957 D51 -1.11459 0.00107 0.04308 0.01996 0.06304 -1.05155 D52 -2.15516 0.00101 0.03640 0.02194 0.05834 -2.09682 D53 0.98958 0.00157 0.04413 0.02153 0.06566 1.05524 D54 1.01925 -0.00051 -0.00734 0.00903 0.00169 1.02094 D55 3.11326 -0.00046 -0.00683 0.00849 0.00167 3.11493 D56 -1.08280 -0.00043 -0.00580 0.00702 0.00122 -1.08158 D57 -1.13494 0.00034 0.00114 -0.00196 -0.00083 -1.13577 D58 0.95907 0.00038 0.00164 -0.00250 -0.00085 0.95822 D59 3.04620 0.00042 0.00267 -0.00397 -0.00130 3.04490 D60 3.09100 0.00002 -0.00256 0.00334 0.00078 3.09178 D61 -1.09818 0.00006 -0.00205 0.00281 0.00076 -1.09741 D62 0.98895 0.00010 -0.00102 0.00134 0.00031 0.98926 D63 2.38858 -0.00008 -0.00079 -0.00627 -0.00706 2.38151 D64 -0.79125 0.00003 0.01112 -0.02587 -0.01473 -0.80598 D65 -1.73292 -0.00020 -0.00639 0.00068 -0.00571 -1.73864 D66 1.37044 -0.00010 0.00553 -0.01891 -0.01338 1.35705 D67 0.33062 -0.00026 -0.00283 -0.00500 -0.00784 0.32278 D68 -2.84921 -0.00015 0.00909 -0.02459 -0.01551 -2.86471 D69 -0.00880 -0.00016 -0.00164 -0.00061 -0.00225 -0.01105 D70 -3.13882 -0.00012 -0.00117 0.00015 -0.00102 -3.13984 D71 3.10707 -0.00002 -0.00007 -0.00080 -0.00086 3.10621 D72 -0.02296 0.00003 0.00041 -0.00003 0.00038 -0.02258 D73 2.87860 0.00003 0.00378 -0.00573 -0.00195 2.87665 D74 -0.26430 0.00002 0.00324 -0.00510 -0.00185 -0.26616 D75 -0.27515 -0.00002 0.00329 -0.00655 -0.00326 -0.27841 D76 2.86513 -0.00003 0.00275 -0.00592 -0.00317 2.86197 D77 3.13142 -0.00002 -0.00138 0.00197 0.00059 3.13201 D78 -0.02695 -0.00004 -0.00202 0.00269 0.00067 -0.02628 D79 -0.00888 -0.00001 -0.00085 0.00134 0.00049 -0.00839 D80 3.11594 -0.00003 -0.00149 0.00207 0.00058 3.11651 D81 -3.13449 0.00002 0.00144 -0.00200 -0.00056 -3.13505 D82 -0.00360 0.00007 0.00278 -0.00364 -0.00085 -0.00445 D83 0.00582 0.00001 0.00091 -0.00138 -0.00047 0.00535 D84 3.13671 0.00006 0.00226 -0.00302 -0.00076 3.13595 D85 0.00617 -0.00001 -0.00007 -0.00003 -0.00010 0.00607 D86 3.13895 -0.00001 -0.00006 -0.00008 -0.00014 3.13881 D87 -3.11889 0.00001 0.00057 -0.00075 -0.00018 -3.11907 D88 0.01389 0.00001 0.00058 -0.00080 -0.00022 0.01368 D89 3.13830 0.00002 0.00115 -0.00175 -0.00060 3.13771 D90 -0.00030 0.00002 0.00095 -0.00127 -0.00032 -0.00063 D91 0.00551 0.00001 0.00113 -0.00168 -0.00056 0.00496 D92 -3.13309 0.00002 0.00093 -0.00121 -0.00029 -3.13338 D93 -3.14130 -0.00001 -0.00109 0.00171 0.00062 -3.14069 D94 0.00483 -0.00003 -0.00165 0.00226 0.00061 0.00545 D95 -0.00270 -0.00002 -0.00089 0.00123 0.00035 -0.00235 D96 -3.13974 -0.00004 -0.00145 0.00179 0.00034 -3.13940 D97 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00007 D98 -3.13099 -0.00004 -0.00139 0.00173 0.00034 -3.13065 D99 3.13692 0.00002 0.00050 -0.00044 0.00006 3.13697 D100 0.00605 -0.00002 -0.00084 0.00118 0.00035 0.00639 D101 -3.13216 0.00011 0.00259 -0.00043 0.00215 -3.13001 D102 0.01004 0.00027 0.00195 0.00318 0.00512 0.01516 D103 0.00646 -0.00041 -0.00471 -0.00004 -0.00475 0.00171 D104 -3.13452 -0.00025 -0.00536 0.00357 -0.00178 -3.13630 D105 -0.01286 0.00061 0.00142 0.00376 0.00518 -0.00768 D106 3.13283 -0.00018 -0.00351 0.00110 -0.00242 3.13042 D107 3.13176 0.00115 0.00887 0.00337 0.01225 -3.13918 D108 -0.00573 0.00036 0.00394 0.00071 0.00465 -0.00108 D109 3.13819 0.00018 0.00217 -0.00045 0.00171 3.13990 D110 -0.00300 0.00017 0.00238 -0.00080 0.00158 -0.00142 D111 -0.00402 0.00002 0.00281 -0.00408 -0.00127 -0.00528 D112 3.13798 0.00000 0.00302 -0.00442 -0.00140 3.13658 D113 3.14034 0.00014 0.00128 0.00060 0.00189 -3.14096 D114 0.00178 -0.00009 -0.00101 0.00048 -0.00054 0.00124 D115 -0.00166 0.00016 0.00107 0.00095 0.00202 0.00036 D116 -3.14023 -0.00008 -0.00122 0.00082 -0.00040 -3.14063 D117 0.00252 -0.00021 -0.00194 -0.00027 -0.00221 0.00032 D118 -3.13671 -0.00038 -0.00294 -0.00124 -0.00418 -3.14089 D119 3.14106 0.00002 0.00038 -0.00014 0.00024 3.14130 D120 0.00182 -0.00014 -0.00062 -0.00111 -0.00173 0.00009 D121 -3.13631 -0.00083 -0.00547 -0.00318 -0.00865 3.13822 D122 0.00124 -0.00005 -0.00061 -0.00056 -0.00117 0.00007 D123 0.00298 -0.00067 -0.00448 -0.00224 -0.00672 -0.00374 D124 3.14053 0.00011 0.00037 0.00038 0.00076 3.14129 Item Value Threshold Converged? Maximum Force 0.002077 0.000002 NO RMS Force 0.000534 0.000001 NO Maximum Displacement 0.369213 0.000006 NO RMS Displacement 0.070816 0.000004 NO Predicted change in Energy=-2.930492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981041 7.954206 6.723092 2 9 0 -1.975249 10.839371 2.772050 3 9 0 2.409076 9.286894 -0.053028 4 8 0 1.103329 8.454063 4.506110 5 7 0 1.110341 11.291153 5.052859 6 7 0 2.157560 11.043740 5.888263 7 7 0 2.648384 12.760013 4.486548 8 7 0 -0.488226 7.370001 6.519839 9 7 0 3.760163 4.130225 12.001796 10 6 0 3.048307 11.947434 5.506625 11 6 0 1.425304 12.312848 4.229233 12 6 0 -0.101801 10.485850 5.109702 13 6 0 -0.043953 9.220976 4.192232 14 6 0 -1.350300 8.362671 4.403578 15 6 0 -1.391806 7.143512 3.459098 16 6 0 -1.469638 7.896245 5.836888 17 6 0 -2.193623 7.231968 8.078369 18 6 0 -0.870274 6.995353 7.799555 19 6 0 2.976543 4.619031 11.292135 20 6 0 0.118765 6.389193 8.708353 21 6 0 -0.129385 6.287740 10.090023 22 6 0 0.800346 5.705902 10.939853 23 6 0 2.012061 5.215772 10.419377 24 6 0 2.275777 5.316415 9.042324 25 6 0 1.335730 5.897626 8.201673 26 6 0 0.088012 9.648506 2.727119 27 6 0 1.202649 9.266736 1.971525 28 6 0 1.316235 9.672872 0.648265 29 6 0 0.357123 10.456052 0.019558 30 6 0 -0.759660 10.843355 0.758819 31 6 0 -0.871067 10.437104 2.081559 32 1 0 4.014537 12.028309 5.985537 33 1 0 0.743708 12.697929 3.485366 34 1 0 0.915993 8.017124 5.360438 35 1 0 -2.207098 9.002307 4.183655 36 1 0 -2.746416 7.008794 8.978331 37 1 0 -1.048458 6.679240 10.510281 38 1 0 0.598131 5.636267 12.002382 39 1 0 3.207944 4.937557 8.638887 40 1 0 1.536447 5.964986 7.139656 41 1 0 1.971792 8.652803 2.420239 42 1 0 0.480789 10.752273 -1.015264 43 1 0 -1.541837 11.453742 0.323304 44 1 0 -0.948154 11.115000 4.835935 45 1 0 -0.220220 10.178770 6.147892 46 1 0 -0.518923 6.507510 3.618919 47 1 0 -2.291791 6.553666 3.645557 48 1 0 -1.405492 7.463902 2.415451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.994650 0.000000 3 F 8.760434 5.441834 0.000000 4 O 4.674071 4.263133 4.815010 0.000000 5 N 5.537536 3.863556 5.636829 2.889301 0.000000 6 N 6.053708 5.180025 6.200702 3.119003 1.362271 7 N 7.732292 5.292103 5.720802 4.574799 2.200871 8 N 2.568410 5.319182 7.434475 2.786278 4.481394 9 N 9.377173 12.770897 13.180875 9.052053 10.324155 10 C 7.333396 5.825961 6.196517 4.121603 2.095787 11 C 6.680790 3.982245 5.334975 3.882080 1.349600 12 C 4.159600 3.016522 5.864791 2.438200 1.456377 13 C 4.078780 2.892408 4.903460 1.415249 2.521647 14 C 2.864665 3.030922 5.903256 2.457470 3.879733 15 C 3.719751 3.804184 5.601412 3.006572 5.099386 16 C 1.753013 4.279120 7.188145 2.949964 4.335481 17 C 1.725813 6.420130 9.566983 5.012429 6.045401 18 C 2.556073 6.424426 8.812965 4.107277 5.470016 19 C 8.215373 11.653529 12.281029 8.016642 9.323545 20 C 3.999916 7.709000 9.508101 4.784548 6.194762 21 C 4.716490 8.813472 10.877508 6.114950 7.207224 22 C 6.093836 10.038398 11.672829 7.002659 8.120827 23 C 6.789154 10.295879 11.242905 6.802871 8.156155 24 C 6.322255 9.374999 9.925114 5.638857 7.278157 25 C 5.005021 8.053834 8.987730 4.499619 6.249478 26 C 5.315782 2.382693 3.639685 2.371154 3.025312 27 C 6.465554 3.634977 2.356838 2.663536 3.688008 28 C 7.637009 4.087181 1.354655 4.051394 4.696985 29 C 7.895564 3.628099 2.362776 4.969299 5.157407 30 C 6.989583 2.351760 3.622506 4.818883 4.704913 31 C 5.671032 1.363017 4.079065 3.702585 3.672056 32 H 8.128986 6.900552 6.823278 4.841392 3.138095 33 H 6.845402 3.369835 5.189300 4.379685 2.137866 34 H 4.128881 4.798345 5.757362 0.977694 3.294183 35 H 2.854162 2.328344 6.272123 3.370975 4.123074 36 H 2.456615 7.333890 10.645857 6.075368 6.972984 37 H 4.438831 8.834357 11.416562 6.620442 7.464155 38 H 6.786326 10.903834 12.725545 8.024294 8.974183 39 H 7.146606 9.803911 9.752143 5.820229 7.591292 40 H 4.953607 7.427492 7.970650 3.649474 5.736231 41 H 6.597964 4.525923 2.590432 2.268168 3.825398 42 H 8.927239 4.514804 2.606055 6.012894 6.124446 43 H 7.434738 2.561572 4.521788 5.787127 5.424866 44 H 4.205307 2.321749 6.206038 3.376085 2.077375 45 H 3.591890 3.861714 6.794118 2.724306 2.051070 46 H 4.217920 4.647913 5.457229 2.684750 5.252993 47 H 3.450767 4.385257 6.576338 3.984834 5.999899 48 H 4.612865 3.441741 4.895673 3.412544 5.285186 6 7 8 9 10 6 N 0.000000 7 N 2.269649 0.000000 8 N 4.571153 6.559332 0.000000 9 N 9.366980 11.497315 7.654855 0.000000 10 C 1.325044 1.364104 5.872527 10.188363 0.000000 11 C 2.213417 1.327439 5.774098 11.524739 2.097474 12 C 2.453999 3.622659 3.441850 10.139512 3.495277 13 C 3.323500 4.456466 3.006866 10.068582 4.327040 14 C 4.658058 5.944155 2.491411 10.087782 5.780569 15 C 5.806085 6.994561 3.199358 10.421151 6.854534 16 C 4.802701 6.514428 1.306341 8.918510 6.077256 17 C 6.185383 8.179578 2.314400 7.775709 7.505153 18 C 5.404652 7.522518 1.387081 6.878135 6.718327 19 C 8.435014 10.615993 6.507478 1.164736 9.337171 20 C 5.811575 8.050464 2.473867 5.404580 7.051761 21 C 6.745698 9.000292 3.747835 4.841315 7.945904 22 C 7.473494 9.737601 4.895525 3.517243 8.574965 23 C 7.383588 9.618677 5.108672 2.595828 8.397869 24 C 6.539444 8.735049 4.268472 3.516948 7.554362 25 C 5.701734 7.913127 2.885008 4.841747 6.840789 26 C 4.027722 4.396882 4.461880 11.399814 4.666270 27 C 4.405728 4.540758 5.209974 11.555560 4.805157 28 C 5.481303 5.102694 6.560082 12.868426 5.637142 29 C 6.166738 5.523778 7.245135 13.970354 6.290835 30 C 5.904365 5.402251 6.732549 13.852778 6.185569 31 C 4.902202 4.854525 5.408514 12.634719 5.419748 32 H 2.104092 2.156092 6.500785 9.931758 1.081433 33 H 3.241795 2.152675 6.254000 12.451270 3.155932 34 H 3.313683 5.124438 1.932566 8.203958 4.473865 35 H 5.111104 6.147179 3.328168 10.975825 6.167926 36 H 7.062457 9.075049 3.357689 7.730658 8.367899 37 H 7.119724 9.323508 4.088354 5.643131 8.341099 38 H 8.309936 10.556470 5.851861 3.502372 9.382380 39 H 6.778990 8.873885 4.905998 3.502270 7.679513 40 H 5.267401 7.378874 2.541170 5.652580 6.382962 41 H 4.216430 4.647213 4.950151 10.745149 4.641041 42 H 7.110218 6.244952 8.316041 14.968289 7.110246 43 H 6.694954 6.049537 7.495604 14.769302 6.941180 44 H 3.279928 3.970293 4.131838 11.059154 4.136964 45 H 2.543505 4.201401 2.845937 9.311098 3.771295 46 H 5.735057 7.062466 3.026578 9.707456 6.773577 47 H 6.707252 7.976926 3.490092 10.598394 7.814919 48 H 6.129519 6.983706 4.206685 11.388389 7.035179 11 12 13 14 15 11 C 0.000000 12 C 2.538739 0.000000 13 C 3.423413 1.563651 0.000000 14 C 4.830969 2.562274 1.577307 0.000000 15 C 5.937276 3.944595 2.582644 1.542762 0.000000 16 C 5.520111 3.017587 2.548016 1.512009 2.495306 17 C 7.329926 4.876110 4.866138 3.936213 4.689179 18 C 6.803869 4.473190 4.318447 3.692241 4.374188 19 C 10.558681 9.061912 8.983870 8.954810 9.317293 20 C 7.540507 5.457247 5.332994 4.958211 5.514119 21 C 8.547972 6.513715 6.587496 6.175081 6.804059 22 C 9.437941 7.592920 7.654997 7.376082 7.926787 23 C 9.435605 7.773981 7.684152 7.576165 7.984233 24 C 8.534589 6.916751 6.644557 6.629183 6.925451 25 C 7.546084 5.716518 5.387374 5.264668 5.611034 26 C 3.338175 2.532564 1.531912 2.555901 3.000108 27 C 3.798108 3.610538 2.547087 3.640022 3.667717 28 C 4.450247 4.751440 3.822829 4.788466 4.651013 29 C 4.723354 5.110877 4.370067 5.149482 5.085479 30 C 4.356289 4.414835 3.864282 4.448249 4.623846 31 C 3.661180 3.124708 2.572552 3.150351 3.607843 32 H 3.141607 4.482244 5.250562 6.687374 7.711853 33 H 1.079907 2.871698 3.634456 4.901270 5.950853 34 H 4.471271 2.682048 1.932734 2.484163 3.115161 35 H 4.914886 2.736922 2.174187 1.091606 2.155180 36 H 8.251677 5.835255 5.924846 4.970965 5.684633 37 H 8.792531 6.674780 6.883836 6.341677 7.074788 38 H 10.280213 8.456796 8.617474 8.304907 8.900525 39 H 8.775976 7.361597 6.978198 7.102593 7.270086 40 H 6.984144 5.219462 4.667596 4.644171 4.848722 41 H 4.119106 3.859153 2.743357 3.879962 3.830271 42 H 5.552680 6.158377 5.453278 6.198946 6.045633 43 H 4.979786 5.091181 4.711422 5.122503 5.332334 44 H 2.726944 1.089537 2.195281 2.814954 4.226727 45 H 3.308064 1.089109 2.184730 2.760059 4.220784 46 H 6.152597 4.268913 2.813749 2.179106 1.091772 47 H 6.879364 4.733059 3.530747 2.175661 1.092089 48 H 5.900465 4.253325 2.845707 2.182541 1.091804 16 17 18 19 20 16 C 0.000000 17 C 2.447377 0.000000 18 C 2.241184 1.372944 0.000000 19 C 7.763271 6.624677 5.713408 0.000000 20 C 3.611031 2.540529 1.473616 4.239846 0.000000 21 C 4.740540 3.033051 2.509158 3.725111 1.407438 22 C 5.999224 4.413708 3.783534 2.457890 2.431261 23 C 6.348730 5.218538 4.282316 1.431095 2.808752 24 C 5.564034 4.957226 3.776367 2.457451 2.432095 25 C 4.178131 3.775183 2.496630 3.725323 1.406899 26 C 3.894530 6.299317 5.804063 10.344019 6.811699 27 C 4.894936 7.277945 6.589547 10.565114 7.405398 28 C 6.151366 8.572255 7.942977 11.899155 8.785300 29 C 6.612941 9.046848 8.602982 12.961604 9.596422 30 C 5.914077 8.286988 8.024420 12.792661 9.154577 31 C 4.573483 6.927033 6.673915 11.553735 7.828139 32 H 6.868204 8.119488 7.244494 9.172504 7.374985 33 H 5.786599 7.720125 7.330521 11.454248 8.214031 34 H 2.435745 4.203966 3.191248 7.139884 3.807134 35 H 2.121415 4.278210 4.346228 9.829229 5.719345 36 H 3.505196 1.079500 2.215762 6.619435 2.943817 37 H 4.847587 2.744287 2.734906 4.588724 2.166444 38 H 6.884510 5.073266 4.654791 2.682548 3.412816 39 H 6.203612 5.895373 4.644445 2.682300 3.413956 40 H 3.803094 4.049673 2.699895 4.596581 2.156522 41 H 4.908087 7.168256 6.305674 9.797519 6.935274 42 H 7.675483 10.111339 9.676820 13.975604 10.663782 43 H 6.562057 8.853769 8.730553 13.691029 9.935608 44 H 3.410900 5.209848 5.075490 9.964105 6.202193 45 H 2.620628 4.037908 3.644819 8.221510 4.586041 46 H 2.784212 4.818314 4.223643 8.640769 5.130593 47 H 2.698219 4.485482 4.412652 9.485163 5.609789 48 H 3.449242 5.722201 5.430891 10.300051 6.563458 21 22 23 24 25 21 C 0.000000 22 C 1.387497 0.000000 23 C 2.417308 1.406902 0.000000 24 C 2.797489 2.434997 1.405685 0.000000 25 C 2.421696 2.796609 2.416725 1.388592 0.000000 26 C 8.096565 9.137864 9.084158 7.964618 6.752529 27 C 8.749785 9.657758 9.403811 8.170241 7.084022 28 C 10.133890 11.041729 10.762181 9.505770 8.444338 29 C 10.909893 11.916930 11.762465 10.559707 9.417214 30 C 10.402992 11.510017 11.518616 10.410446 9.178615 31 C 9.050017 10.180730 10.251534 9.196539 7.933008 32 H 8.183705 8.651538 8.371351 7.577385 7.047876 33 H 9.245231 10.220618 10.279684 9.365563 8.296877 34 H 5.143205 6.040281 5.885729 4.764360 3.569464 35 H 6.824291 8.096741 8.427537 7.568926 6.191539 36 H 2.933365 4.257302 5.285323 5.300063 4.301373 37 H 1.083782 2.133072 3.393637 3.881072 3.409537 38 H 2.147281 1.083839 2.163774 3.417418 3.880431 39 H 3.881565 3.417795 2.162796 1.084080 2.148970 40 H 3.403503 3.879493 3.397661 2.141821 1.082915 41 H 8.296629 9.090673 8.706378 7.421314 6.435881 42 H 11.984646 12.980477 12.796431 11.572623 10.452294 43 H 11.138733 12.297747 12.388428 11.325293 10.060791 44 H 7.181801 8.341068 8.645148 7.855636 6.615536 45 H 5.539744 6.634078 6.918093 6.184677 4.996718 46 H 6.486542 7.481920 7.370258 6.216299 4.981298 47 H 6.802783 7.967858 8.136199 7.177643 5.860673 48 H 7.868345 8.978960 8.988693 7.879016 6.591501 26 27 28 29 30 26 C 0.000000 27 C 1.399673 0.000000 28 C 2.414696 1.388836 0.000000 29 C 2.838210 2.437121 1.388719 0.000000 30 C 2.453653 2.794108 2.385706 1.394171 0.000000 31 C 1.399452 2.383729 2.724458 2.400136 1.388197 32 H 5.630129 5.625415 6.427705 7.172278 7.177441 33 H 3.209962 3.778284 4.186633 4.145755 3.624034 34 H 3.206451 3.623318 5.010615 5.897940 5.654227 35 H 2.794030 4.073060 5.036121 5.101794 4.148980 36 H 7.353892 8.353966 9.643259 10.088367 9.285012 37 H 8.407480 9.201792 10.574165 11.238115 10.607274 38 H 10.118735 10.684748 12.071695 12.918068 12.464953 39 H 8.177776 8.198580 9.479019 10.624208 10.616769 40 H 5.927628 6.141869 7.478975 8.500369 8.353782 41 H 2.152725 1.081591 2.147134 3.409125 3.875521 42 H 3.921479 3.413035 2.151838 1.083465 2.166652 43 H 3.419592 3.877090 3.383145 2.166494 1.083534 44 H 2.769720 4.030741 4.974311 5.033433 4.090500 45 H 3.475324 4.505375 5.732584 6.161711 5.456627 46 H 3.321075 3.645689 4.712972 5.414226 5.199777 47 H 4.010615 4.730142 5.633033 5.949221 5.392783 48 H 2.664618 3.201512 3.925594 4.219013 3.818669 31 32 33 34 35 31 C 0.000000 32 H 6.453069 0.000000 33 H 3.112796 4.171039 0.000000 34 H 4.449824 5.106988 5.045345 0.000000 35 H 2.874444 7.149281 4.780428 3.479814 0.000000 36 H 7.926898 8.936601 8.644067 5.245867 5.220525 37 H 9.230188 8.644060 9.422628 5.671850 6.838515 38 H 11.118872 9.419791 11.064711 7.062927 8.962814 39 H 9.480606 7.613778 9.636109 5.048267 8.105181 40 H 7.168006 6.651076 7.701610 2.786010 5.654856 41 H 3.373467 5.317725 4.359556 3.188035 4.549166 42 H 3.393693 7.945241 4.910232 6.951260 6.108672 43 H 2.138912 7.953886 4.095162 6.574495 4.621083 44 H 2.837617 5.175328 2.681809 3.653352 2.544382 45 H 4.126185 4.623886 3.790035 2.565887 3.031498 46 H 4.234288 7.525448 6.319285 2.714924 3.064780 47 H 4.421045 8.672773 6.855063 3.920766 2.508498 48 H 3.039248 7.934484 5.758370 3.790554 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.310528 0.000000 38 H 4.713248 2.454671 0.000000 39 H 6.313450 4.965131 4.314211 0.000000 40 H 4.776315 4.307320 4.963325 2.469251 0.000000 41 H 8.244564 8.858083 10.139226 7.348653 5.448558 42 H 11.149010 12.319350 13.987365 11.595297 9.515001 43 H 9.803982 11.261163 13.222077 11.583177 9.277118 44 H 6.103616 7.203071 9.152348 8.360406 6.164659 45 H 4.943865 5.653594 7.455138 6.740005 4.671772 46 H 5.825488 6.913810 8.502313 6.446268 4.112721 47 H 5.371434 6.977541 8.889870 7.602120 5.216386 48 H 6.713911 8.140605 9.963132 8.148458 5.763668 41 42 43 44 45 41 H 0.000000 42 H 4.293430 0.000000 43 H 4.958627 2.524844 0.000000 44 H 4.519301 6.034068 4.564103 0.000000 45 H 4.585726 7.220189 6.107213 1.768515 0.000000 46 H 3.498968 6.363418 6.030973 4.784802 4.468007 47 H 4.907741 6.858480 5.967456 4.901849 4.867696 48 H 3.580441 5.112850 4.507160 4.404364 4.765134 46 47 48 46 H 0.000000 47 H 1.773669 0.000000 48 H 1.774549 1.768394 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): 0.2259681 0.0709418 0.0646334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8252113850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.052111 -0.002714 0.006447 Rot= 0.999999 0.000083 -0.000784 0.001230 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3715. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3040 2561. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3715. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3677 733. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44397142 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000271132 0.000713934 -0.000238045 2 9 -0.000562727 -0.000013092 0.000397798 3 9 -0.000918978 0.000321969 0.000427694 4 8 -0.001120619 0.000841034 -0.000619881 5 7 -0.000306687 -0.001148149 0.000954479 6 7 -0.000028191 -0.000560170 0.000154457 7 7 -0.000840570 -0.000368064 -0.000300732 8 7 0.000068234 0.000702173 0.000379549 9 7 -0.000566058 0.000498278 -0.000534642 10 6 -0.001220783 0.000319133 -0.000637494 11 6 0.001527804 0.000990601 0.000575022 12 6 0.001012730 -0.000262015 -0.000443742 13 6 0.000518651 0.000190204 0.000047668 14 6 0.000757970 0.000248110 0.000111015 15 6 0.000055448 0.000008578 0.000386357 16 6 -0.000182586 -0.000587332 -0.000193615 17 6 0.000059377 -0.000066779 -0.000372229 18 6 0.000400165 -0.000027691 -0.000338568 19 6 0.000903421 -0.000889502 0.000922933 20 6 0.000281330 -0.000027490 0.000059702 21 6 0.000484911 -0.000198480 -0.000715419 22 6 0.000416634 -0.000052569 -0.000858437 23 6 0.000068713 0.000096528 0.000116309 24 6 -0.000841504 0.000251926 0.000626463 25 6 -0.000642664 0.000127089 0.000189606 26 6 -0.000199564 -0.000012946 -0.000448071 27 6 -0.000173125 -0.000082997 0.000026168 28 6 0.000958111 -0.000257100 -0.000624236 29 6 0.000163479 -0.000156248 0.000067338 30 6 0.000124287 -0.000160153 0.000233577 31 6 0.000363541 -0.000047449 -0.000082139 32 1 0.000103004 0.000015560 0.000007971 33 1 0.000017641 0.000232832 -0.000424923 34 1 0.000536992 -0.001087714 0.000850480 35 1 -0.000440884 0.000559009 -0.000327570 36 1 -0.000056146 -0.000094651 0.000192818 37 1 -0.000373012 0.000249510 0.000031350 38 1 0.000207541 -0.000122916 0.000290244 39 1 0.000229398 -0.000087867 0.000144035 40 1 -0.000119368 0.000254156 -0.000333622 41 1 0.000085385 0.000124244 0.000103399 42 1 0.000142167 0.000009219 -0.000178954 43 1 -0.000283386 0.000158068 -0.000028484 44 1 -0.000243308 0.000396998 -0.000354648 45 1 -0.000043628 -0.000396522 0.000772999 46 1 0.000347490 -0.000162148 0.000013504 47 1 -0.000429388 -0.000454957 0.000158338 48 1 0.000029887 0.000015846 -0.000185823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527804 RMS 0.000471553 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 0.001727446 RMS 0.000358236 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-04 DEPred=-2.93D-04 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.2426D-01 6.1408D-01 Trust test= 5.82D-01 RLast= 2.05D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00231 0.00358 0.00565 0.00656 Eigenvalues --- 0.00969 0.01106 0.01161 0.01327 0.01475 Eigenvalues --- 0.01599 0.01624 0.01676 0.01738 0.01749 Eigenvalues --- 0.01926 0.02021 0.02024 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02458 0.02489 0.02741 0.04158 0.04385 Eigenvalues --- 0.04708 0.05346 0.05402 0.05496 0.05573 Eigenvalues --- 0.05858 0.06711 0.07496 0.09644 0.12689 Eigenvalues --- 0.15672 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16309 0.16975 Eigenvalues --- 0.17681 0.18177 0.20038 0.21770 0.22052 Eigenvalues --- 0.22386 0.22694 0.23117 0.23524 0.23719 Eigenvalues --- 0.23744 0.24295 0.24610 0.24946 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25243 Eigenvalues --- 0.25818 0.26436 0.27341 0.28254 0.28836 Eigenvalues --- 0.29207 0.30340 0.32145 0.34010 0.34350 Eigenvalues --- 0.34437 0.34498 0.34616 0.34799 0.35142 Eigenvalues --- 0.35351 0.35366 0.35388 0.35443 0.35456 Eigenvalues --- 0.35494 0.35678 0.35761 0.35869 0.35937 Eigenvalues --- 0.36281 0.38027 0.40693 0.41159 0.41874 Eigenvalues --- 0.42367 0.42656 0.43280 0.44761 0.45167 Eigenvalues --- 0.45962 0.46077 0.46107 0.46411 0.46529 Eigenvalues --- 0.47235 0.47518 0.47742 0.48723 0.50399 Eigenvalues --- 0.51447 0.52485 0.52679 0.54639 0.58628 Eigenvalues --- 0.61636 0.63490 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.62278820D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49155 0.21968 0.23659 0.05218 Iteration 1 RMS(Cart)= 0.05847044 RMS(Int)= 0.00035301 Iteration 2 RMS(Cart)= 0.00096098 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31271 -0.00009 0.00215 -0.00341 -0.00126 3.31145 R2 3.26131 0.00033 0.00066 -0.00039 0.00027 3.26159 R3 2.57573 0.00065 0.00092 -0.00080 0.00012 2.57585 R4 2.55993 -0.00105 -0.00251 0.00283 0.00032 2.56025 R5 2.67443 -0.00029 -0.00192 0.00252 0.00060 2.67503 R6 1.84757 0.00113 -0.00053 0.00185 0.00132 1.84890 R7 2.57432 -0.00053 0.00053 -0.00134 -0.00081 2.57351 R8 2.55037 0.00092 0.00122 -0.00089 0.00033 2.55070 R9 2.75215 -0.00093 -0.00241 0.00241 0.00000 2.75215 R10 2.50397 -0.00002 -0.00032 0.00044 0.00013 2.50410 R11 2.57778 -0.00036 -0.00011 -0.00021 -0.00032 2.57746 R12 2.50850 -0.00155 -0.00150 0.00084 -0.00065 2.50784 R13 2.46863 -0.00036 -0.00110 0.00137 0.00027 2.46889 R14 2.62120 -0.00070 -0.00035 -0.00016 -0.00051 2.62069 R15 2.20103 -0.00092 -0.00036 0.00019 -0.00017 2.20086 R16 2.04361 0.00010 0.00023 -0.00026 -0.00003 2.04358 R17 2.04073 0.00037 0.00047 -0.00021 0.00026 2.04099 R18 2.95487 -0.00045 -0.00003 -0.00066 -0.00069 2.95418 R19 2.05893 0.00051 0.00059 -0.00004 0.00055 2.05948 R20 2.05812 0.00085 0.00072 -0.00003 0.00069 2.05881 R21 2.98068 -0.00090 -0.00151 0.00103 -0.00048 2.98019 R22 2.89489 0.00004 0.00043 -0.00056 -0.00013 2.89477 R23 2.91540 0.00025 0.00004 0.00038 0.00042 2.91582 R24 2.85728 -0.00083 -0.00093 0.00020 -0.00073 2.85655 R25 2.06284 0.00074 0.00082 -0.00047 0.00034 2.06318 R26 2.06315 0.00038 0.00025 0.00012 0.00037 2.06352 R27 2.06375 0.00063 0.00061 -0.00003 0.00058 2.06433 R28 2.06321 0.00018 0.00052 -0.00047 0.00004 2.06325 R29 2.59449 0.00026 0.00016 0.00001 0.00018 2.59467 R30 2.03996 0.00021 0.00027 -0.00014 0.00013 2.04009 R31 2.78473 -0.00005 -0.00006 0.00009 0.00003 2.78476 R32 2.70438 0.00063 0.00044 0.00009 0.00053 2.70491 R33 2.65967 -0.00053 -0.00037 -0.00002 -0.00038 2.65929 R34 2.65865 -0.00078 -0.00034 -0.00032 -0.00067 2.65799 R35 2.62199 0.00039 -0.00006 0.00050 0.00045 2.62243 R36 2.04805 0.00042 0.00053 -0.00021 0.00031 2.04837 R37 2.65866 -0.00057 -0.00017 -0.00038 -0.00055 2.65811 R38 2.04816 0.00025 0.00039 -0.00025 0.00015 2.04831 R39 2.65636 -0.00038 -0.00028 0.00000 -0.00028 2.65608 R40 2.62406 0.00044 -0.00001 0.00048 0.00047 2.62453 R41 2.04862 0.00017 0.00036 -0.00031 0.00005 2.04866 R42 2.04641 0.00032 0.00026 0.00002 0.00029 2.04670 R43 2.64500 -0.00004 0.00011 -0.00023 -0.00012 2.64488 R44 2.64458 -0.00021 -0.00039 0.00057 0.00017 2.64475 R45 2.62452 0.00013 0.00046 -0.00059 -0.00013 2.62439 R46 2.04391 0.00003 0.00003 0.00005 0.00008 2.04399 R47 2.62430 -0.00007 0.00043 -0.00074 -0.00031 2.62399 R48 2.63460 0.00036 -0.00007 0.00047 0.00040 2.63500 R49 2.04745 0.00019 0.00030 -0.00019 0.00011 2.04756 R50 2.62331 -0.00004 -0.00008 0.00009 0.00001 2.62332 R51 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-0.00042 0.00047 0.00005 -3.14058 D117 0.00032 0.00001 0.00016 -0.00081 -0.00066 -0.00034 D118 -3.14089 0.00003 0.00067 -0.00179 -0.00112 3.14117 D119 3.14130 0.00001 0.00008 0.00015 0.00024 3.14153 D120 0.00009 0.00003 0.00060 -0.00082 -0.00023 -0.00014 D121 3.13822 0.00010 0.00171 -0.00365 -0.00194 3.13628 D122 0.00007 -0.00002 0.00028 -0.00106 -0.00077 -0.00070 D123 -0.00374 0.00008 0.00121 -0.00269 -0.00149 -0.00523 D124 3.14129 -0.00004 -0.00022 -0.00010 -0.00032 3.14096 Item Value Threshold Converged? Maximum Force 0.001727 0.000002 NO RMS Force 0.000358 0.000001 NO Maximum Displacement 0.218818 0.000006 NO RMS Displacement 0.058651 0.000004 NO Predicted change in Energy=-1.095291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982415 7.939804 6.685162 2 9 0 -1.973451 10.865637 2.819411 3 9 0 2.346639 9.346066 -0.120673 4 8 0 1.116499 8.413792 4.438866 5 7 0 1.137708 11.224128 5.080559 6 7 0 2.186069 10.940337 5.902150 7 7 0 2.680303 12.705664 4.560838 8 7 0 -0.485239 7.366714 6.504174 9 7 0 3.756540 4.224850 12.047649 10 6 0 3.078397 11.854154 5.549156 11 6 0 1.454250 12.273893 4.293360 12 6 0 -0.080380 10.426545 5.114500 13 6 0 -0.035678 9.188039 4.161630 14 6 0 -1.339263 8.325415 4.370525 15 6 0 -1.367918 7.094587 3.440451 16 6 0 -1.466919 7.874904 5.807794 17 6 0 -2.199747 7.234345 8.052161 18 6 0 -0.872584 7.004535 7.785593 19 6 0 2.969188 4.695675 11.330151 20 6 0 0.114888 6.416030 8.707626 21 6 0 -0.140890 6.328727 10.088664 22 6 0 0.787683 5.763230 10.951084 23 6 0 2.005867 5.275548 10.444380 24 6 0 2.277008 5.362486 9.067985 25 6 0 1.338176 5.927363 8.214529 26 6 0 0.075152 9.653520 2.706435 27 6 0 1.173696 9.282450 1.922587 28 6 0 1.269254 9.723208 0.609089 29 6 0 0.307674 10.531615 0.017539 30 6 0 -0.792701 10.909829 0.785932 31 6 0 -0.886240 10.469331 2.099064 32 1 0 4.047087 11.912516 6.026333 33 1 0 0.771953 12.689773 3.566716 34 1 0 0.940528 7.944420 5.279090 35 1 0 -2.197501 8.958897 4.137865 36 1 0 -2.757266 7.017641 8.950873 37 1 0 -1.065414 6.718896 10.498500 38 1 0 0.579655 5.704422 12.013225 39 1 0 3.214594 4.985860 8.675081 40 1 0 1.545137 5.984648 7.152964 41 1 0 1.944390 8.649859 2.341863 42 1 0 0.417152 10.854527 -1.010938 43 1 0 -1.575651 11.539758 0.380328 44 1 0 -0.921842 11.071178 4.861293 45 1 0 -0.198919 10.089183 6.143621 46 1 0 -0.490027 6.467758 3.610135 47 1 0 -2.263488 6.499005 3.631683 48 1 0 -1.381316 7.402248 2.392953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952023 0.000000 3 F 8.757612 5.442092 0.000000 4 O 4.698043 4.264031 4.813707 0.000000 5 N 5.507899 3.862721 5.660516 2.882743 0.000000 6 N 6.027399 5.177882 6.232325 3.109438 1.361841 7 N 7.700166 5.298650 5.771896 4.569521 2.201059 8 N 2.568477 5.294781 7.471677 2.815570 4.420439 9 N 9.379268 12.731583 13.277151 9.078030 10.217070 10 C 7.303841 5.826649 6.242831 4.113135 2.093512 11 C 6.647484 3.988087 5.371426 3.877580 1.349773 12 C 4.131908 3.007316 5.870681 2.437247 1.456376 13 C 4.075483 2.893241 4.902910 1.415567 2.523277 14 C 2.864644 3.043168 5.899022 2.458302 3.878411 15 C 3.721444 3.869519 5.616822 2.984873 5.101101 16 C 1.752345 4.258108 7.200990 2.972947 4.304678 17 C 1.725957 6.373316 9.587711 5.044252 5.990609 18 C 2.556768 6.386155 8.851848 4.140416 5.400320 19 C 8.217170 11.615972 12.374776 8.046531 9.221303 20 C 4.000691 7.670152 9.565808 4.818360 6.108976 21 C 4.717378 8.762640 10.932643 6.152133 7.119051 22 C 6.095014 9.989119 11.740990 7.038649 8.025396 23 C 6.790650 10.257885 11.327205 6.834160 8.056667 24 C 6.323128 9.348569 10.015248 5.664450 7.180280 25 C 5.005635 8.028742 9.065325 4.526268 6.157733 26 C 5.302434 2.383015 3.639604 2.371212 3.038470 27 C 6.462049 3.635286 2.356853 2.662611 3.707316 28 C 7.627311 4.087273 1.354824 4.050321 4.718485 29 C 7.873968 3.628442 2.362626 4.968652 5.177133 30 C 6.958219 2.351842 3.622532 4.818628 4.719013 31 C 5.641343 1.363080 4.079272 3.702820 3.681765 32 H 8.101259 6.901245 6.874872 4.832128 3.135738 33 H 6.810447 3.379819 5.220809 4.377598 2.138600 34 H 4.167318 4.803624 5.753191 0.978393 3.291623 35 H 2.853658 2.328985 6.239731 3.371993 4.140478 36 H 2.456527 7.281227 10.666038 6.108478 6.916986 37 H 4.439263 8.774303 11.459100 6.659774 7.382747 38 H 6.787749 10.848165 12.791219 8.062245 8.879214 39 H 7.147621 9.786544 9.855456 5.839369 7.493332 40 H 4.953806 7.415132 8.052784 3.667534 5.649161 41 H 6.606197 4.526279 2.590481 2.266838 3.844223 42 H 8.904079 4.515162 2.605944 6.012208 6.145091 43 H 7.395241 2.561604 4.521907 5.787146 5.436369 44 H 4.168689 2.305950 6.203141 3.375645 2.076829 45 H 3.558223 3.847364 6.802460 2.728268 2.050554 46 H 4.223116 4.708198 5.500023 2.656082 5.237817 47 H 3.452027 4.450998 6.590842 3.967653 5.999514 48 H 4.612541 3.539428 4.898407 3.383498 5.308057 6 7 8 9 10 6 N 0.000000 7 N 2.271512 0.000000 8 N 4.502121 6.503968 0.000000 9 N 9.237494 11.363751 7.654680 0.000000 10 C 1.325110 1.363936 5.809362 10.044729 0.000000 11 C 2.214077 1.327094 5.720989 11.411250 2.095486 12 C 2.453807 3.622472 3.384918 10.062382 3.493547 13 C 3.322066 4.462019 3.001139 10.059993 4.327917 14 C 4.648834 5.948085 2.490165 10.085637 5.775543 15 C 5.786241 7.009105 3.199933 10.420140 6.846155 16 C 4.769707 6.487726 1.306483 8.918700 6.046588 17 C 6.131256 8.120318 2.313725 7.778068 7.447582 18 C 5.328532 7.451505 1.386812 6.878994 6.643095 19 C 8.310972 10.491281 6.508270 1.164647 9.201937 20 C 5.712253 7.958436 2.473693 5.405428 6.952087 21 C 6.648953 8.898388 3.747608 4.842921 7.842276 22 C 7.365436 9.623650 4.895559 3.518975 8.457396 23 C 7.263205 9.501450 5.109189 2.596015 8.269921 24 C 6.414296 8.625502 4.268498 3.515911 7.427391 25 C 5.585330 7.816401 2.884769 4.841472 6.727513 26 C 4.040354 4.420544 4.468371 11.414086 4.684372 27 C 4.428364 4.576967 5.235747 11.608931 4.836688 28 C 5.508035 5.148051 6.586602 12.932872 5.676107 29 C 6.190644 5.567534 7.260974 14.014047 6.326517 30 C 5.920278 5.434767 6.733980 13.864011 6.210109 31 C 4.911659 4.876653 5.402964 12.630253 5.435000 32 H 2.103317 2.155193 6.436974 9.769384 1.081417 33 H 3.242608 2.151821 6.208393 12.348640 3.154047 34 H 3.303800 5.119780 1.966567 8.220615 4.464241 35 H 5.123914 6.165237 3.326606 10.973901 6.181372 36 H 7.008482 9.010726 3.357126 7.734298 8.307738 37 H 7.036983 9.226463 4.087899 5.645474 8.248518 38 H 8.206132 10.438783 5.852082 3.504699 9.265371 39 H 6.648518 8.764007 4.906126 3.499580 7.547411 40 H 5.151134 7.292447 2.540367 5.652002 6.274886 41 H 4.240323 4.681343 4.987423 10.819745 4.673351 42 H 7.136331 6.292317 8.334030 15.021013 7.149568 43 H 6.708231 6.078581 7.490312 14.767076 6.962456 44 H 3.280185 3.967023 4.075872 10.972839 4.133778 45 H 2.543804 4.200130 2.761125 9.213773 3.769524 46 H 5.693750 7.061608 3.030446 9.708533 6.745867 47 H 6.684236 7.989181 3.488021 10.594385 7.803209 48 H 6.128521 7.023012 4.207891 11.388879 7.047704 11 12 13 14 15 11 C 0.000000 12 C 2.538120 0.000000 13 C 3.429247 1.563284 0.000000 14 C 4.837370 2.559889 1.577051 0.000000 15 C 5.959639 3.944888 2.584087 1.542984 0.000000 16 C 5.493436 2.985635 2.546100 1.511621 2.494596 17 C 7.271679 4.828220 4.861722 3.935138 4.688213 18 C 6.736170 4.412763 4.312912 3.691234 4.374212 19 C 10.451835 8.987606 8.977653 8.954003 9.317330 20 C 7.456151 5.388220 5.326611 4.956890 5.513827 21 C 8.454290 6.445004 6.581524 6.174138 6.803740 22 C 9.335862 7.521020 7.648785 7.375123 7.926457 23 C 9.333604 7.700183 7.677788 7.575176 7.984131 24 C 8.440469 6.843392 6.637446 6.627405 6.924940 25 C 7.461064 5.644919 5.380099 5.262670 5.610452 26 C 3.359553 2.533877 1.531845 2.556096 3.028097 27 C 3.827271 3.615241 2.546529 3.636382 3.681094 28 C 4.484871 4.755515 3.822277 4.786083 4.677706 29 C 4.757396 5.112792 4.369964 5.150554 5.131968 30 C 4.383093 4.413328 3.864322 4.452778 4.683313 31 C 3.680933 3.121553 2.572808 3.156127 3.663364 32 H 3.139521 4.480573 5.250606 6.679952 7.695551 33 H 1.080045 2.871290 3.642572 4.914363 5.991753 34 H 4.469889 2.688920 1.936049 2.483565 3.071113 35 H 4.934436 2.754997 2.174063 1.091789 2.156444 36 H 8.188863 5.788273 5.920686 4.969970 5.683394 37 H 8.701176 6.610931 6.878441 6.340976 7.074512 38 H 10.174437 8.386089 8.611722 8.304380 8.900453 39 H 8.684107 7.289420 6.970926 7.100665 7.269628 40 H 6.909429 5.150543 4.659267 4.641220 4.847742 41 H 4.145142 3.865724 2.742601 3.873385 3.820622 42 H 5.588001 6.160495 5.453229 6.200125 6.094136 43 H 5.003106 5.087972 4.711724 5.129284 5.400653 44 H 2.723028 1.089827 2.195684 2.820338 4.246299 45 H 3.305963 1.089474 2.183345 2.748660 4.200154 46 H 6.161024 4.254753 2.812563 2.179515 1.091970 47 H 6.899907 4.731836 3.531980 2.176202 1.092398 48 H 5.948521 4.271489 2.850966 2.182841 1.091827 16 17 18 19 20 16 C 0.000000 17 C 2.446331 0.000000 18 C 2.241086 1.373038 0.000000 19 C 7.764211 6.626308 5.714362 0.000000 20 C 3.611019 2.541025 1.473629 4.240789 0.000000 21 C 4.740767 3.034202 2.509228 3.725686 1.407234 22 C 5.999652 4.415050 3.783867 2.458116 2.431440 23 C 6.349396 5.219845 4.282992 1.431374 2.809415 24 C 5.563999 4.957529 3.776345 2.457874 2.431991 25 C 4.177780 3.775111 2.496346 3.726172 1.406547 26 C 3.893569 6.293199 5.806305 10.359737 6.818887 27 C 4.903964 7.290166 6.614454 10.619066 7.441384 28 C 6.158685 8.580660 7.967488 11.962735 8.823621 29 C 6.613195 9.039596 8.612548 13.004501 9.617319 30 C 5.906305 8.263598 8.015795 12.804221 9.152660 31 C 4.563213 6.901435 6.658950 11.550429 7.816943 32 H 6.837714 8.063014 7.168434 9.020817 7.270686 33 H 5.763500 7.662369 7.268106 11.358009 8.137600 34 H 2.465798 4.249171 3.233159 7.161364 3.843503 35 H 2.120720 4.277359 4.345212 9.828465 5.718045 36 H 3.504118 1.079571 2.215869 6.621538 2.944550 37 H 4.847710 2.745355 2.734710 4.589454 2.166119 38 H 6.885262 5.075014 4.655337 2.682169 3.413119 39 H 6.203586 5.895659 4.644487 2.682132 3.413887 40 H 3.801978 4.049006 2.699215 4.597637 2.156079 41 H 4.924456 7.196183 6.346388 9.872948 6.989994 42 H 7.676131 10.104140 9.688386 14.026647 10.688410 43 H 6.549837 8.819473 8.712090 13.689254 9.922419 44 H 3.377742 5.151308 5.009147 9.880956 6.126948 45 H 2.573642 3.974410 3.558785 8.125695 4.490507 46 H 2.786410 4.821036 4.227166 8.643211 5.133519 47 H 2.695010 4.481675 4.409665 9.481525 5.606136 48 H 3.448459 5.720546 5.431165 10.301744 6.564019 21 22 23 24 25 21 C 0.000000 22 C 1.387732 0.000000 23 C 2.417495 1.406611 0.000000 24 C 2.796719 2.434081 1.405539 0.000000 25 C 2.420973 2.796197 2.417211 1.388841 0.000000 26 C 8.099273 9.144194 9.097807 7.983136 6.768941 27 C 8.782791 9.697817 9.453503 8.224362 7.132474 28 C 10.167268 11.084683 10.819299 9.569973 8.500347 29 C 10.922135 11.937768 11.799539 10.607014 9.457891 30 C 10.390004 11.502843 11.526609 10.430174 9.195089 31 C 9.029610 10.164037 10.246168 9.200645 7.935767 32 H 8.075914 8.525878 8.230131 7.435571 6.924482 33 H 9.155981 10.124531 10.188009 9.285380 8.225141 34 H 5.187670 6.078853 5.910841 4.775802 3.583774 35 H 6.823449 8.095898 8.426595 7.567133 6.189540 36 H 2.935063 4.259231 5.287049 5.300677 4.301576 37 H 1.083948 2.133565 3.393958 3.880466 3.408856 38 H 2.147761 1.083918 2.163166 3.416485 3.880097 39 H 3.880822 3.416781 2.162258 1.084107 2.149298 40 H 3.402853 3.879236 3.398310 2.142434 1.083067 41 H 8.351585 9.153648 8.777274 7.493876 6.501360 42 H 11.999810 13.005713 12.840301 11.627823 10.499260 43 H 11.111488 12.275769 12.383567 11.334772 10.067972 44 H 7.101137 8.257260 8.563391 7.779336 6.542989 45 H 5.450483 6.542091 6.821194 6.084718 4.896127 46 H 6.489419 7.484546 7.372771 6.218218 4.983452 47 H 6.799046 7.963958 8.132470 7.173643 5.856725 48 H 7.868613 8.979562 8.990068 7.880356 6.592546 26 27 28 29 30 26 C 0.000000 27 C 1.399610 0.000000 28 C 2.414456 1.388768 0.000000 29 C 2.838183 2.437133 1.388556 0.000000 30 C 2.453531 2.794112 2.385581 1.394381 0.000000 31 C 1.399543 2.383939 2.724496 2.400429 1.388202 32 H 5.648102 5.658123 6.469618 7.210805 7.203522 33 H 3.231787 3.804525 4.218456 4.179697 3.653642 34 H 3.207562 3.620885 5.008100 5.897288 5.655635 35 H 2.774247 4.046864 5.005479 5.072123 4.124931 36 H 7.345983 8.365323 9.649784 10.077021 9.256075 37 H 8.404117 9.226684 10.596085 11.237115 10.581696 38 H 10.122561 10.722693 12.111173 12.933378 12.451174 39 H 8.201699 8.259668 9.554425 10.684503 10.648497 40 H 5.949210 6.194378 7.541568 8.551054 8.382243 41 H 2.152742 1.081635 2.147183 3.409153 3.875571 42 H 3.921511 3.413115 2.151847 1.083523 2.166921 43 H 3.419623 3.877229 3.383144 2.166768 1.083668 44 H 2.765350 4.028252 4.969825 5.026410 4.080598 45 H 3.475509 4.511320 5.737639 6.162894 5.452602 46 H 3.359342 3.679440 4.764378 5.482518 5.272545 47 H 4.034388 4.741603 5.657899 5.994569 5.451320 48 H 2.699592 3.206944 3.948993 4.276473 3.902834 31 32 33 34 35 31 C 0.000000 32 H 6.468689 0.000000 33 H 3.135916 4.168974 0.000000 34 H 4.452508 5.094592 5.047675 0.000000 35 H 2.856138 7.161359 4.802426 3.489812 0.000000 36 H 7.896974 8.877610 8.580071 5.292881 5.219853 37 H 9.200456 8.550534 9.331501 5.724330 6.837903 38 H 11.097017 9.295504 10.962464 7.106081 8.962450 39 H 9.493645 7.462403 9.560970 5.045513 8.103217 40 H 7.180939 6.532127 7.643147 2.778068 5.651931 41 H 3.373707 5.351783 4.381299 3.183189 4.525085 42 H 3.394013 7.988677 4.944586 6.950332 6.077828 43 H 2.138961 7.976936 4.121510 6.576890 4.600720 44 H 2.827259 5.172565 2.676699 3.663276 2.571456 45 H 4.120117 4.622431 3.787624 2.577937 3.048759 46 H 4.295685 7.487911 6.348854 2.648099 3.065900 47 H 4.473167 8.652387 6.895196 3.881867 2.512299 48 H 3.120652 7.937980 5.828568 3.743621 2.476698 36 37 38 39 40 36 H 0.000000 37 H 2.312307 0.000000 38 H 4.715675 2.455566 0.000000 39 H 6.314056 4.964549 4.313055 0.000000 40 H 4.776005 4.306589 4.963146 2.470122 0.000000 41 H 8.273375 8.906081 10.201634 7.426167 5.514477 42 H 11.137160 12.319441 14.006385 11.665586 9.572742 43 H 9.762172 11.219557 13.191694 11.606160 9.298772 44 H 6.043560 7.123277 9.066791 8.287712 6.100044 45 H 4.884688 5.574462 7.367806 6.641104 4.572495 46 H 5.828056 6.916916 8.505224 6.447784 4.114235 47 H 5.367177 6.974017 8.886229 7.598345 5.212447 48 H 6.711742 8.140434 9.963817 8.150242 5.764670 41 42 43 44 45 41 H 0.000000 42 H 4.293518 0.000000 43 H 4.958813 2.525159 0.000000 44 H 4.519469 6.026852 4.552590 0.000000 45 H 4.595518 7.221704 6.100418 1.769547 0.000000 46 H 3.506632 6.435918 6.110271 4.789920 4.429223 47 H 4.898576 6.907267 6.037684 4.921049 4.843723 48 H 3.552389 5.170996 4.605151 4.445769 4.762897 46 47 48 46 H 0.000000 47 H 1.773867 0.000000 48 H 1.774598 1.768764 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): 0.2277613 0.0712030 0.0646323 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 3102.2509393803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.002220 0.001764 0.003678 Rot= 1.000000 0.000190 -0.000049 -0.000072 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 9.10D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3629 3462. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3686 3497. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44399527 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000409298 0.000089490 -0.000229792 2 9 -0.000630147 -0.000190510 0.000226059 3 9 -0.000954202 0.000343994 0.000507339 4 8 -0.001391963 -0.000767694 0.000580271 5 7 -0.001230387 -0.001270747 0.000095254 6 7 0.000085290 0.000291263 -0.000356870 7 7 -0.000895716 -0.000732113 0.000148025 8 7 0.000109035 -0.000059793 -0.000802219 9 7 -0.000625614 0.000243736 -0.000346761 10 6 0.000250685 0.000216236 0.000000435 11 6 0.000998722 0.000812211 0.000273902 12 6 0.000939890 0.000253115 0.000164841 13 6 0.000307382 0.000241020 0.000296431 14 6 0.000524470 0.000202013 0.000205069 15 6 0.000169458 0.000220703 0.000243711 16 6 0.000596268 -0.000416100 0.000334240 17 6 0.000008340 0.000276668 0.000093974 18 6 0.000199798 -0.000140906 -0.000543301 19 6 0.001005968 -0.000395044 0.000501490 20 6 0.000123571 -0.000025780 0.000093029 21 6 0.000404758 -0.000178839 -0.000399938 22 6 0.000136150 0.000023545 -0.000710920 23 6 -0.000031902 -0.000057393 0.000192384 24 6 -0.000698662 0.000221786 0.000348510 25 6 -0.000276691 0.000021181 0.000154548 26 6 -0.000080256 -0.000113859 -0.000217294 27 6 -0.000193797 -0.000146094 -0.000113410 28 6 0.001130467 -0.000392280 -0.000781595 29 6 -0.000051789 -0.000018881 0.000173514 30 6 0.000138480 -0.000140194 0.000106599 31 6 0.000349608 -0.000105656 -0.000124541 32 1 0.000164307 0.000040454 0.000049332 33 1 -0.000053682 0.000101578 -0.000336674 34 1 0.000284451 0.000695266 0.000381243 35 1 -0.000325759 0.000538736 -0.000335573 36 1 -0.000009793 -0.000042765 0.000196180 37 1 -0.000280982 0.000209172 0.000034278 38 1 0.000133680 -0.000086278 0.000239270 39 1 0.000196914 -0.000079682 0.000080042 40 1 -0.000068552 0.000163536 -0.000181391 41 1 0.000053377 0.000131514 0.000085869 42 1 0.000127708 -0.000004605 -0.000139936 43 1 -0.000210336 0.000113931 0.000011398 44 1 -0.000105502 0.000141820 -0.000202428 45 1 0.000090102 -0.000061420 0.000283436 46 1 0.000138830 -0.000091008 -0.000033764 47 1 -0.000296217 -0.000239948 0.000071333 48 1 0.000153540 0.000164618 -0.000315596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391963 RMS 0.000402551 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 0.001511808 RMS 0.000307045 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-05 DEPred=-1.10D-04 R= 2.18D-01 Trust test= 2.18D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00376 0.00582 0.00816 Eigenvalues --- 0.01007 0.01110 0.01213 0.01452 0.01556 Eigenvalues --- 0.01617 0.01649 0.01737 0.01738 0.01882 Eigenvalues --- 0.02018 0.02021 0.02081 0.02089 0.02099 Eigenvalues --- 0.02121 0.02128 0.02130 0.02132 0.02161 Eigenvalues --- 0.02161 0.02167 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02456 0.02497 0.02947 0.04145 0.04400 Eigenvalues --- 0.05036 0.05371 0.05419 0.05508 0.05573 Eigenvalues --- 0.05879 0.06679 0.07764 0.09661 0.12585 Eigenvalues --- 0.15522 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 0.16300 0.17233 Eigenvalues --- 0.17529 0.18653 0.20404 0.21839 0.22044 Eigenvalues --- 0.22385 0.22575 0.23050 0.23509 0.23703 Eigenvalues --- 0.23748 0.24229 0.24630 0.24907 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25130 0.25213 Eigenvalues --- 0.25409 0.26532 0.26996 0.28232 0.28891 Eigenvalues --- 0.29299 0.30534 0.32106 0.34310 0.34414 Eigenvalues --- 0.34479 0.34506 0.34649 0.34859 0.35197 Eigenvalues --- 0.35340 0.35365 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35691 0.35760 0.35835 0.35946 Eigenvalues --- 0.37058 0.39595 0.40743 0.41212 0.41870 Eigenvalues --- 0.42364 0.42938 0.43457 0.44760 0.45067 Eigenvalues --- 0.45999 0.46077 0.46219 0.46408 0.46632 Eigenvalues --- 0.47232 0.47514 0.47635 0.49023 0.50492 Eigenvalues --- 0.51936 0.52361 0.52658 0.54834 0.58158 Eigenvalues --- 0.61170 0.63649 1.25705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.21474674D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39262 0.31564 0.09930 0.10119 0.09126 Iteration 1 RMS(Cart)= 0.03607617 RMS(Int)= 0.00020005 Iteration 2 RMS(Cart)= 0.00040746 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31145 0.00010 0.00222 -0.00226 -0.00004 3.31141 R2 3.26159 0.00028 0.00044 0.00012 0.00056 3.26215 R3 2.57585 0.00057 0.00067 -0.00011 0.00056 2.57641 R4 2.56025 -0.00113 -0.00215 0.00116 -0.00099 2.55926 R5 2.67503 -0.00067 -0.00184 0.00125 -0.00059 2.67445 R6 1.84890 -0.00006 -0.00091 0.00139 0.00048 1.84938 R7 2.57351 0.00011 0.00066 -0.00086 -0.00021 2.57330 R8 2.55070 0.00056 0.00090 -0.00015 0.00074 2.55144 R9 2.75215 -0.00087 -0.00190 0.00073 -0.00118 2.75097 R10 2.50410 -0.00002 -0.00032 0.00030 -0.00002 2.50407 R11 2.57746 -0.00031 0.00007 -0.00043 -0.00036 2.57711 R12 2.50784 -0.00075 -0.00103 0.00000 -0.00103 2.50682 R13 2.46889 -0.00067 -0.00093 0.00051 -0.00042 2.46848 R14 2.62069 -0.00043 0.00001 -0.00058 -0.00057 2.62013 R15 2.20086 -0.00074 -0.00021 -0.00011 -0.00032 2.20054 R16 2.04358 0.00017 0.00015 0.00001 0.00016 2.04374 R17 2.04099 0.00030 0.00024 0.00022 0.00046 2.04145 R18 2.95418 -0.00009 0.00048 -0.00088 -0.00040 2.95378 R19 2.05948 0.00021 0.00022 0.00035 0.00058 2.06005 R20 2.05881 0.00028 0.00016 0.00053 0.00068 2.05949 R21 2.98019 -0.00118 -0.00034 -0.00139 -0.00174 2.97846 R22 2.89477 0.00007 0.00026 -0.00017 0.00009 2.89486 R23 2.91582 -0.00002 -0.00015 0.00034 0.00019 2.91600 R24 2.85655 -0.00087 -0.00008 -0.00121 -0.00129 2.85526 R25 2.06318 0.00064 0.00042 0.00040 0.00083 2.06401 R26 2.06352 0.00016 0.00001 0.00035 0.00036 2.06388 R27 2.06433 0.00039 0.00024 0.00049 0.00073 2.06506 R28 2.06325 0.00035 0.00042 0.00001 0.00043 2.06368 R29 2.59467 0.00033 -0.00002 0.00033 0.00031 2.59497 R30 2.04009 0.00018 0.00014 0.00012 0.00026 2.04035 R31 2.78476 -0.00001 0.00000 0.00000 0.00000 2.78476 R32 2.70491 0.00041 0.00012 0.00051 0.00063 2.70554 R33 2.65929 -0.00035 -0.00012 -0.00036 -0.00048 2.65881 R34 2.65799 -0.00044 0.00003 -0.00070 -0.00066 2.65732 R35 2.62243 0.00015 -0.00023 0.00052 0.00029 2.62272 R36 2.04837 0.00033 0.00028 0.00025 0.00052 2.04889 R37 2.65811 -0.00030 0.00009 -0.00058 -0.00049 2.65762 R38 2.04831 0.00021 0.00024 0.00008 0.00033 2.04863 R39 2.65608 -0.00025 -0.00011 -0.00024 -0.00035 2.65573 R40 2.62453 0.00016 -0.00020 0.00052 0.00032 2.62485 R41 2.04866 0.00017 0.00026 -0.00002 0.00024 2.04890 R42 2.04670 0.00017 0.00006 0.00026 0.00033 2.04702 R43 2.64488 0.00010 0.00010 -0.00008 0.00002 2.64490 R44 2.64475 -0.00014 -0.00030 0.00023 -0.00007 2.64468 R45 2.62439 0.00016 0.00040 -0.00026 0.00014 2.62453 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04405 R47 2.62399 0.00002 0.00047 -0.00051 -0.00003 2.62396 R48 2.63500 0.00017 -0.00023 0.00050 0.00027 2.63527 R49 2.04756 0.00014 0.00019 0.00004 0.00023 2.04779 R50 2.62332 -0.00007 -0.00005 0.00000 -0.00005 2.62327 R51 2.04784 0.00021 0.00015 0.00021 0.00036 2.04819 A1 1.56003 -0.00052 -0.00028 -0.00066 -0.00094 1.55909 A2 1.85896 -0.00011 -0.00060 0.00245 0.00185 1.86081 A3 1.91069 -0.00042 -0.00126 0.00117 -0.00009 1.91060 A4 2.11259 0.00012 -0.00166 0.00144 -0.00021 2.11238 A5 2.25966 0.00031 0.00282 -0.00249 0.00033 2.25999 A6 1.78644 0.00029 0.00166 -0.00215 -0.00049 1.78594 A7 1.78501 0.00049 0.00165 -0.00184 -0.00020 1.78481 A8 1.96517 -0.00028 0.00004 -0.00048 -0.00043 1.96473 A9 2.01198 -0.00033 -0.00185 0.00246 0.00061 2.01259 A10 2.12102 0.00021 0.00118 -0.00138 -0.00019 2.12082 A11 2.15016 0.00012 0.00066 -0.00107 -0.00041 2.14975 A12 1.93066 -0.00002 -0.00020 0.00037 0.00017 1.93083 A13 2.14564 0.00013 -0.00045 0.00102 0.00057 2.14621 A14 2.20676 -0.00011 0.00067 -0.00139 -0.00072 2.20604 A15 1.97768 -0.00005 -0.00176 0.00251 0.00075 1.97843 A16 1.89276 0.00001 0.00210 -0.00224 -0.00014 1.89262 A17 1.85730 -0.00005 -0.00016 -0.00064 -0.00080 1.85650 A18 1.92738 -0.00003 -0.00118 0.00114 -0.00004 1.92734 A19 1.91087 0.00005 0.00154 -0.00203 -0.00049 1.91037 A20 1.89507 0.00007 -0.00046 0.00117 0.00071 1.89578 A21 1.91476 -0.00055 0.00182 -0.00268 -0.00086 1.91389 A22 1.92589 -0.00028 -0.00207 0.00069 -0.00138 1.92451 A23 1.86854 0.00076 0.00049 0.00150 0.00199 1.87052 A24 1.90601 0.00068 0.00100 -0.00133 -0.00033 1.90568 A25 1.91810 0.00027 -0.00129 0.00306 0.00177 1.91987 A26 1.93034 -0.00090 0.00004 -0.00120 -0.00115 1.92919 A27 1.95178 0.00019 -0.00150 0.00127 -0.00023 1.95155 A28 1.93774 -0.00052 -0.00082 -0.00224 -0.00307 1.93468 A29 1.87987 -0.00004 0.00096 -0.00041 0.00054 1.88041 A30 1.91115 -0.00012 0.00046 -0.00165 -0.00119 1.90996 A31 1.89631 -0.00009 0.00007 0.00116 0.00123 1.89754 A32 1.88511 0.00060 0.00092 0.00202 0.00295 1.88805 A33 1.92763 0.00004 -0.00065 0.00053 -0.00012 1.92751 A34 1.92262 0.00007 0.00052 -0.00005 0.00047 1.92310 A35 1.93238 -0.00013 -0.00017 -0.00006 -0.00023 1.93215 A36 1.89539 -0.00003 0.00045 -0.00049 -0.00005 1.89534 A37 1.89727 -0.00004 -0.00030 -0.00019 -0.00048 1.89679 A38 1.88759 0.00008 0.00016 0.00024 0.00040 1.88799 A39 1.97944 0.00069 -0.00014 0.00121 0.00109 1.98053 A40 2.13892 0.00082 -0.00180 0.00294 0.00115 2.14007 A41 2.16431 -0.00151 0.00190 -0.00402 -0.00212 2.16219 A42 1.93153 0.00002 -0.00024 0.00064 0.00040 1.93193 A43 2.10273 0.00008 0.00086 -0.00079 0.00007 2.10280 A44 2.24874 -0.00010 -0.00067 0.00019 -0.00048 2.24827 A45 1.98849 0.00009 0.00062 -0.00072 -0.00009 1.98839 A46 2.08895 -0.00014 -0.00052 0.00023 -0.00029 2.08866 A47 2.20567 0.00005 -0.00010 0.00049 0.00039 2.20606 A48 2.11416 0.00018 0.00039 0.00014 0.00052 2.11469 A49 2.09692 -0.00005 -0.00025 0.00013 -0.00012 2.09680 A50 2.07210 -0.00013 -0.00014 -0.00026 -0.00040 2.07170 A51 2.11011 0.00007 0.00004 0.00018 0.00022 2.11033 A52 2.09873 -0.00015 -0.00009 -0.00044 -0.00053 2.09820 A53 2.07422 0.00007 0.00004 0.00027 0.00031 2.07452 A54 2.09083 0.00021 0.00031 0.00024 0.00054 2.09137 A55 2.09747 0.00009 0.00023 0.00025 0.00048 2.09795 A56 2.09485 -0.00030 -0.00054 -0.00048 -0.00102 2.09383 A57 2.09484 0.00024 0.00011 0.00038 0.00049 2.09534 A58 2.09581 0.00021 0.00045 0.00018 0.00063 2.09644 A59 2.09253 -0.00045 -0.00056 -0.00056 -0.00113 2.09140 A60 2.09038 0.00032 0.00045 0.00040 0.00085 2.09124 A61 2.09469 -0.00031 -0.00050 -0.00052 -0.00102 2.09367 A62 2.09810 -0.00001 0.00005 0.00012 0.00017 2.09827 A63 2.11039 -0.00003 -0.00010 0.00001 -0.00009 2.11029 A64 2.08453 -0.00015 -0.00031 -0.00028 -0.00059 2.08394 A65 2.08823 0.00018 0.00041 0.00028 0.00069 2.08892 A66 2.10395 0.00043 0.00064 -0.00034 0.00030 2.10425 A67 2.14087 -0.00053 -0.00066 0.00012 -0.00054 2.14033 A68 2.03831 0.00010 0.00002 0.00023 0.00025 2.03856 A69 2.09388 0.00000 0.00037 -0.00036 0.00001 2.09389 A70 2.09119 -0.00005 -0.00038 0.00023 -0.00015 2.09104 A71 2.09811 0.00005 0.00001 0.00013 0.00014 2.09825 A72 2.06669 0.00022 0.00083 -0.00042 0.00041 2.06710 A73 2.07520 -0.00007 0.00010 -0.00029 -0.00019 2.07502 A74 2.14129 -0.00015 -0.00094 0.00071 -0.00023 2.14107 A75 2.05968 0.00007 0.00064 -0.00050 0.00014 2.05982 A76 2.10355 -0.00016 -0.00110 0.00062 -0.00047 2.10308 A77 2.11995 0.00009 0.00045 -0.00012 0.00033 2.12028 A78 2.08102 0.00001 -0.00017 0.00022 0.00005 2.08106 A79 2.11949 0.00010 0.00056 -0.00024 0.00032 2.11981 A80 2.08268 -0.00012 -0.00039 0.00002 -0.00037 2.08231 A81 2.08064 -0.00006 0.00001 0.00011 0.00012 2.08076 A82 2.05035 0.00010 -0.00009 0.00020 0.00011 2.05045 A83 2.15219 -0.00004 0.00008 -0.00030 -0.00022 2.15197 A84 3.14544 -0.00034 -0.00295 -0.00091 -0.00386 3.14158 A85 3.13952 0.00015 0.00275 -0.00314 -0.00040 3.13912 D1 -0.00057 0.00014 0.00297 -0.00453 -0.00156 -0.00213 D2 3.10770 0.00006 0.00272 -0.00031 0.00242 3.11012 D3 0.00871 -0.00016 -0.00299 0.00346 0.00047 0.00917 D4 -3.11419 -0.00004 -0.00085 0.00161 0.00075 -3.11344 D5 1.29665 -0.00054 -0.02432 0.01380 -0.01051 1.28613 D6 -0.80413 -0.00086 -0.02541 0.01672 -0.00869 -0.81282 D7 -2.90583 -0.00008 -0.02457 0.01686 -0.00771 -2.91355 D8 0.00060 0.00001 0.00034 0.00015 0.00049 0.00109 D9 3.12055 0.00005 -0.00337 0.00527 0.00189 3.12244 D10 -0.00161 0.00001 -0.00052 0.00064 0.00012 -0.00150 D11 -3.12731 -0.00007 -0.00195 0.00056 -0.00139 -3.12870 D12 -3.11919 -0.00003 0.00371 -0.00512 -0.00142 -3.12061 D13 0.03830 -0.00011 0.00228 -0.00520 -0.00293 0.03537 D14 -1.54098 -0.00001 -0.00892 0.01053 0.00161 -1.53937 D15 2.59569 0.00005 -0.00775 0.00900 0.00125 2.59693 D16 0.55989 -0.00001 -0.00817 0.00908 0.00091 0.56080 D17 1.57419 0.00002 -0.01356 0.01686 0.00330 1.57749 D18 -0.57233 0.00009 -0.01238 0.01532 0.00294 -0.56939 D19 -2.60813 0.00003 -0.01280 0.01540 0.00260 -2.60553 D20 0.00059 -0.00003 -0.00007 -0.00090 -0.00097 -0.00038 D21 3.13413 0.00000 -0.00052 0.00074 0.00022 3.13435 D22 -0.00152 0.00003 -0.00023 0.00127 0.00104 -0.00048 D23 -3.13491 0.00000 0.00022 -0.00039 -0.00017 -3.13508 D24 0.00182 -0.00002 0.00045 -0.00110 -0.00065 0.00117 D25 3.12683 0.00007 0.00193 -0.00098 0.00094 3.12776 D26 -0.00776 -0.00008 -0.00210 0.00431 0.00221 -0.00555 D27 -3.11547 -0.00005 -0.00177 -0.00014 -0.00190 -3.11737 D28 0.01486 -0.00005 -0.00027 -0.00160 -0.00187 0.01299 D29 -3.13960 -0.00001 0.00032 -0.00188 -0.00155 -3.14116 D30 0.93971 0.00034 -0.00062 -0.00657 -0.00719 0.93252 D31 3.05252 0.00008 -0.00141 -0.00822 -0.00962 3.04289 D32 -1.11027 -0.00043 -0.00153 -0.00861 -0.01014 -1.12042 D33 3.06700 0.00029 0.00000 -0.00686 -0.00686 3.06014 D34 -1.10338 0.00004 -0.00079 -0.00850 -0.00930 -1.11267 D35 1.01702 -0.00047 -0.00091 -0.00890 -0.00981 1.00720 D36 -1.13047 0.00039 -0.00034 -0.00598 -0.00632 -1.13679 D37 0.98234 0.00013 -0.00113 -0.00763 -0.00876 0.97358 D38 3.10273 -0.00037 -0.00125 -0.00802 -0.00927 3.09346 D39 -1.05089 -0.00046 -0.01418 -0.00835 -0.02253 -1.07341 D40 1.08941 -0.00084 -0.01522 -0.01120 -0.02642 1.06298 D41 -3.13323 -0.00043 -0.01399 -0.01027 -0.02426 3.12570 D42 3.12628 -0.00004 -0.01577 -0.00463 -0.02039 3.10589 D43 -1.01661 -0.00043 -0.01681 -0.00748 -0.02429 -1.04090 D44 1.04394 -0.00002 -0.01558 -0.00655 -0.02213 1.02181 D45 1.01333 -0.00025 -0.01484 -0.00681 -0.02165 0.99167 D46 -3.12957 -0.00063 -0.01589 -0.00966 -0.02555 3.12807 D47 -1.06902 -0.00022 -0.01466 -0.00873 -0.02338 -1.09240 D48 0.01011 -0.00032 -0.01388 -0.00423 -0.01811 -0.00800 D49 -3.11870 -0.00046 -0.01470 -0.00478 -0.01948 -3.13818 D50 2.08866 -0.00038 -0.01212 -0.00488 -0.01700 2.07166 D51 -1.04015 -0.00052 -0.01295 -0.00542 -0.01836 -1.05852 D52 -2.08876 0.00006 -0.01169 -0.00531 -0.01699 -2.10575 D53 1.06562 -0.00008 -0.01251 -0.00585 -0.01836 1.04726 D54 1.01376 -0.00024 0.00139 -0.00461 -0.00322 1.01054 D55 3.10749 -0.00020 0.00187 -0.00492 -0.00305 3.10444 D56 -1.08864 -0.00014 0.00230 -0.00469 -0.00239 -1.09104 D57 -1.14162 0.00038 0.00314 -0.00144 0.00170 -1.13992 D58 0.95211 0.00042 0.00361 -0.00175 0.00187 0.95398 D59 3.03916 0.00048 0.00404 -0.00151 0.00253 3.04169 D60 3.08637 -0.00023 0.00172 -0.00361 -0.00189 3.08448 D61 -1.10308 -0.00019 0.00219 -0.00391 -0.00172 -1.10480 D62 0.98397 -0.00013 0.00262 -0.00368 -0.00106 0.98291 D63 2.37718 -0.00006 0.00276 -0.00962 -0.00686 2.37032 D64 -0.80131 -0.00011 0.00244 -0.00482 -0.00238 -0.80370 D65 -1.74238 -0.00026 0.00063 -0.01070 -0.01007 -1.75245 D66 1.36232 -0.00030 0.00031 -0.00591 -0.00560 1.35672 D67 0.31980 -0.00009 0.00151 -0.00906 -0.00755 0.31225 D68 -2.85868 -0.00013 0.00119 -0.00427 -0.00308 -2.86176 D69 -0.01498 0.00015 0.00251 -0.00187 0.00064 -0.01433 D70 3.14050 0.00011 0.00187 -0.00156 0.00031 3.14081 D71 3.10593 0.00002 0.00017 0.00017 0.00034 3.10626 D72 -0.02178 -0.00002 -0.00047 0.00047 0.00000 -0.02178 D73 2.87684 -0.00001 0.00200 -0.00146 0.00054 2.87738 D74 -0.26598 -0.00002 0.00164 -0.00132 0.00032 -0.26566 D75 -0.27937 0.00003 0.00268 -0.00178 0.00089 -0.27847 D76 2.86100 0.00002 0.00232 -0.00165 0.00067 2.86167 D77 3.13192 -0.00003 -0.00079 0.00007 -0.00072 3.13120 D78 -0.02656 -0.00004 -0.00107 -0.00003 -0.00110 -0.02766 D79 -0.00846 -0.00002 -0.00044 -0.00007 -0.00050 -0.00897 D80 3.11624 -0.00004 -0.00071 -0.00017 -0.00088 3.11536 D81 -3.13496 0.00003 0.00082 -0.00010 0.00072 -3.13424 D82 -0.00365 0.00006 0.00108 0.00055 0.00163 -0.00202 D83 0.00543 0.00002 0.00047 0.00003 0.00051 0.00594 D84 3.13675 0.00005 0.00073 0.00068 0.00141 3.13816 D85 0.00601 0.00001 0.00001 0.00005 0.00006 0.00607 D86 3.13870 0.00000 0.00002 -0.00008 -0.00005 3.13864 D87 -3.11892 0.00002 0.00028 0.00015 0.00043 -3.11848 D88 0.01376 0.00002 0.00030 0.00003 0.00033 0.01409 D89 3.13768 0.00001 0.00068 -0.00038 0.00030 3.13798 D90 -0.00044 0.00001 0.00039 0.00001 0.00040 -0.00004 D91 0.00498 0.00001 0.00066 -0.00026 0.00040 0.00538 D92 -3.13313 0.00002 0.00037 0.00013 0.00050 -3.13263 D93 -3.14066 -0.00001 -0.00064 0.00034 -0.00030 -3.14095 D94 0.00513 -0.00002 -0.00075 0.00001 -0.00074 0.00440 D95 -0.00254 -0.00001 -0.00035 -0.00004 -0.00039 -0.00294 D96 -3.13994 -0.00003 -0.00046 -0.00038 -0.00084 -3.14078 D97 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00008 D98 -3.13131 -0.00003 -0.00034 -0.00063 -0.00096 -3.13227 D99 3.13737 0.00001 0.00002 0.00035 0.00038 3.13775 D100 0.00608 -0.00002 -0.00023 -0.00029 -0.00052 0.00555 D101 -3.12940 -0.00003 -0.00001 -0.00049 -0.00050 -3.12989 D102 0.01576 -0.00014 -0.00153 -0.00076 -0.00229 0.01347 D103 0.00014 0.00010 0.00076 0.00002 0.00079 0.00093 D104 -3.13789 -0.00001 -0.00075 -0.00025 -0.00100 -3.13890 D105 -0.00685 -0.00018 -0.00184 0.00029 -0.00155 -0.00840 D106 3.13006 0.00006 -0.00037 0.00118 0.00081 3.13087 D107 -3.13611 -0.00031 -0.00264 -0.00023 -0.00287 -3.13898 D108 0.00080 -0.00008 -0.00117 0.00066 -0.00051 0.00029 D109 3.14051 -0.00003 -0.00006 -0.00011 -0.00017 3.14034 D110 -0.00120 -0.00004 0.00020 -0.00065 -0.00046 -0.00166 D111 -0.00466 0.00007 0.00146 0.00017 0.00163 -0.00303 D112 3.13682 0.00007 0.00172 -0.00038 0.00134 3.13816 D113 -3.14042 -0.00004 -0.00054 0.00005 -0.00049 -3.14090 D114 0.00090 0.00001 -0.00010 -0.00007 -0.00017 0.00073 D115 0.00129 -0.00004 -0.00080 0.00060 -0.00020 0.00109 D116 -3.14058 0.00001 -0.00036 0.00048 0.00012 -3.14046 D117 -0.00034 0.00006 0.00041 0.00007 0.00048 0.00014 D118 3.14117 0.00010 0.00098 -0.00001 0.00097 -3.14104 D119 3.14153 0.00000 -0.00003 0.00019 0.00016 -3.14150 D120 -0.00014 0.00005 0.00053 0.00011 0.00065 0.00051 D121 3.13628 0.00023 0.00203 0.00016 0.00219 3.13848 D122 -0.00070 0.00000 0.00059 -0.00071 -0.00013 -0.00083 D123 -0.00523 0.00019 0.00147 0.00024 0.00172 -0.00352 D124 3.14096 -0.00004 0.00003 -0.00063 -0.00060 3.14036 Item Value Threshold Converged? Maximum Force 0.001512 0.000002 NO RMS Force 0.000307 0.000001 NO Maximum Displacement 0.148283 0.000006 NO RMS Displacement 0.036123 0.000004 NO Predicted change in Energy=-8.261538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982956 7.968328 6.708382 2 9 0 -1.994350 10.823527 2.772412 3 9 0 2.394934 9.325664 -0.075123 4 8 0 1.098466 8.434239 4.477972 5 7 0 1.120258 11.247718 5.085237 6 7 0 2.151906 10.968408 5.929040 7 7 0 2.679601 12.715269 4.575892 8 7 0 -0.491147 7.376884 6.504095 9 7 0 3.773825 4.182759 12.001251 10 6 0 3.054660 11.874076 5.581641 11 6 0 1.456807 12.286764 4.291470 12 6 0 -0.102475 10.458014 5.107726 13 6 0 -0.048530 9.205595 4.174058 14 6 0 -1.354246 8.347700 4.382173 15 6 0 -1.387590 7.118700 3.449675 16 6 0 -1.475656 7.892813 5.817887 17 6 0 -2.192965 7.253128 8.066453 18 6 0 -0.869893 7.013689 7.787472 19 6 0 2.986480 4.661552 11.289318 20 6 0 0.121432 6.414861 8.698661 21 6 0 -0.122076 6.324132 10.081436 22 6 0 0.809983 5.748045 10.933267 23 6 0 2.019652 5.252771 10.414394 24 6 0 2.278354 5.343721 9.036057 25 6 0 1.336329 5.919182 8.192978 26 6 0 0.077305 9.646717 2.712457 27 6 0 1.193245 9.279414 1.951726 28 6 0 1.301384 9.697817 0.631830 29 6 0 0.335547 10.479182 0.011616 30 6 0 -0.782555 10.852640 0.756648 31 6 0 -0.888455 10.434822 2.076207 32 1 0 4.014970 11.933424 6.075533 33 1 0 0.790855 12.697213 3.546446 34 1 0 0.916270 7.984747 5.327980 35 1 0 -2.211185 8.984964 4.153028 36 1 0 -2.743859 7.037970 8.969775 37 1 0 -1.039911 6.720433 10.501044 38 1 0 0.611659 5.686588 11.997289 39 1 0 3.209932 4.961882 8.633663 40 1 0 1.534228 5.980332 7.129727 41 1 0 1.968343 8.668504 2.394451 42 1 0 0.455420 10.784968 -1.021058 43 1 0 -1.570314 11.461290 0.328011 44 1 0 -0.935392 11.104125 4.829915 45 1 0 -0.241113 10.135853 6.139585 46 1 0 -0.509877 6.490253 3.615462 47 1 0 -2.283665 6.523563 3.642116 48 1 0 -1.402995 7.428768 2.402680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961991 0.000000 3 F 8.762420 5.442230 0.000000 4 O 4.674377 4.264170 4.817276 0.000000 5 N 5.497759 3.902548 5.652293 2.878352 0.000000 6 N 5.997888 5.213130 6.229578 3.104407 1.361732 7 N 7.690612 5.355096 5.762152 4.564734 2.201065 8 N 2.569173 5.297586 7.444012 2.783889 4.426413 9 N 9.380783 12.749239 13.198092 9.046123 10.236518 10 C 7.278545 5.872642 6.239281 4.108194 2.093001 11 C 6.648447 4.044637 5.358669 3.873647 1.350166 12 C 4.130110 3.027619 5.863548 2.436086 1.455752 13 C 4.069949 2.892841 4.903109 1.415257 2.523208 14 C 2.864938 3.021718 5.905951 2.456107 3.876541 15 C 3.726423 3.814785 5.621600 2.994747 5.100309 16 C 1.752323 4.258291 7.194588 2.952052 4.304756 17 C 1.726254 6.388588 9.572329 5.010562 5.985135 18 C 2.557500 6.397663 8.821832 4.104288 5.402756 19 C 8.219118 11.632553 12.298553 8.012003 9.238559 20 C 4.001461 7.683312 9.519500 4.779821 6.116452 21 C 4.718634 8.784747 10.885781 6.110735 7.123699 22 C 6.096367 10.011211 11.683154 6.997835 8.033811 23 C 6.792264 10.273530 11.258742 6.797898 8.071444 24 C 6.323607 9.355080 9.943996 5.632013 7.197732 25 C 5.005921 8.032967 9.004791 4.492589 6.172360 26 C 5.305620 2.383324 3.639380 2.372744 3.046480 27 C 6.464160 3.635736 2.356760 2.665562 3.701140 28 C 7.633556 4.087931 1.354302 4.053469 4.718881 29 C 7.884385 3.628911 2.362033 4.971134 5.191151 30 C 6.970234 2.352148 3.622145 4.820286 4.744837 31 C 5.650448 1.363377 4.079105 3.703871 3.708098 32 H 8.068051 6.946539 6.874263 4.827266 3.135321 33 H 6.826554 3.444880 5.201555 4.374393 2.139491 34 H 4.136393 4.802220 5.760038 0.978648 3.278340 35 H 2.856398 2.309422 6.261763 3.370857 4.133713 36 H 2.456956 7.300651 10.651335 6.073658 6.909632 37 H 4.440377 8.802163 11.421064 6.617188 7.381978 38 H 6.789708 10.875559 12.734445 8.020392 8.886017 39 H 7.148236 9.787629 9.774957 5.812514 7.514638 40 H 4.953242 7.409021 7.990115 3.639141 5.665391 41 H 6.604211 4.526579 2.590876 2.269940 3.822554 42 H 8.916284 4.515891 2.605010 6.014879 6.159788 43 H 7.409823 2.561571 4.521792 5.788575 5.469551 44 H 4.189794 2.330975 6.189782 3.374720 2.076417 45 H 3.541101 3.858055 6.799100 2.729637 2.049689 46 H 4.226935 4.657430 5.486156 2.666416 5.239375 47 H 3.460974 4.396565 6.599919 3.973430 5.998911 48 H 4.618059 3.465659 4.915485 3.402222 5.305403 6 7 8 9 10 6 N 0.000000 7 N 2.271782 0.000000 8 N 4.496160 6.501535 0.000000 9 N 9.249183 11.363846 7.655792 0.000000 10 C 1.325099 1.363747 5.800724 10.044150 0.000000 11 C 2.214240 1.326551 5.726880 11.422967 2.094752 12 C 2.453017 3.621877 3.405037 10.095802 3.492467 13 C 3.321052 4.463405 2.994856 10.055060 4.328033 14 C 4.642629 5.948538 2.487966 10.084354 5.771698 15 C 5.787532 7.009421 3.193704 10.411023 6.847807 16 C 4.757188 6.485737 1.306263 8.919392 6.035729 17 C 6.103256 8.109309 2.313539 7.778971 7.420580 18 C 5.312705 7.444539 1.386512 6.879986 6.625040 19 C 8.318986 10.489357 6.508861 1.164476 9.197974 20 C 5.703368 7.952143 2.473229 5.406418 6.937050 21 C 6.631944 8.888590 3.747249 4.842439 7.819315 22 C 7.354946 9.615295 4.895266 3.517822 8.438408 23 C 7.266663 9.498026 5.109443 2.596183 8.262471 24 C 6.427025 8.625183 4.267870 3.518045 7.428404 25 C 5.593323 7.815017 2.883902 4.843500 6.725512 26 C 4.049351 4.433999 4.455535 11.393015 4.696593 27 C 4.426144 4.571717 5.213526 11.559768 4.834606 28 C 5.513458 5.153651 6.563793 12.876045 5.684251 29 C 6.209220 5.597079 7.242924 13.972045 6.353305 30 C 5.947950 5.481108 6.723016 13.845180 6.248849 31 C 4.936885 4.917305 5.395834 12.622663 5.468791 32 H 2.103265 2.154858 6.422680 9.759359 1.081502 33 H 3.243144 2.151150 6.220701 12.364375 3.153472 34 H 3.284859 5.104195 1.932244 8.194710 4.445665 35 H 5.111245 6.165531 3.327456 10.976161 6.173899 36 H 6.975882 8.997325 3.356956 7.734487 8.275880 37 H 7.009722 9.213048 4.087502 5.644685 8.217425 38 H 8.191070 10.428608 5.852219 3.501545 9.241959 39 H 6.671788 8.767084 4.905638 3.502236 7.557604 40 H 5.167598 7.293375 2.538487 5.654981 6.280486 41 H 4.220968 4.651975 4.960498 10.755105 4.649081 42 H 7.156506 6.324467 8.314983 14.972692 7.178986 43 H 6.743098 6.138300 7.482712 14.758095 7.011519 44 H 3.279924 3.965916 4.110055 11.023161 4.132606 45 H 2.542443 4.198701 2.794154 9.269206 3.767604 46 H 5.700141 7.060171 3.021699 9.695158 6.749617 47 H 6.682885 7.990192 3.483130 10.585257 7.803042 48 H 6.132013 7.024068 4.201876 11.378427 7.052464 11 12 13 14 15 11 C 0.000000 12 C 2.538102 0.000000 13 C 3.431243 1.563074 0.000000 14 C 4.840090 2.558668 1.576131 0.000000 15 C 5.958867 3.943560 2.583204 1.543082 0.000000 16 C 5.498735 2.995031 2.542097 1.510939 2.493077 17 C 7.273845 4.836890 4.854015 3.933886 4.688426 18 C 6.740985 4.430953 4.305328 3.689207 4.369842 19 C 10.462009 9.019573 8.971429 8.951996 9.307527 20 C 7.462292 5.412212 5.318751 4.954348 5.506758 21 C 8.459879 6.467392 6.573078 6.172088 6.798023 22 C 9.342735 7.546743 7.640589 7.372851 7.919102 23 C 9.342593 7.730376 7.670983 7.572943 7.974854 24 C 8.449372 6.874309 6.630799 6.624070 6.913563 25 C 7.468760 5.673618 5.373087 5.259194 5.599777 26 C 3.371373 2.535318 1.531894 2.554356 3.013349 27 C 3.819426 3.609477 2.546804 3.642097 3.684188 28 C 4.485506 4.752090 3.822555 4.789598 4.671474 29 C 4.779302 5.114943 4.369835 5.147852 5.107082 30 C 4.423395 4.421552 3.863967 4.443645 4.643357 31 C 3.719857 3.131838 2.572440 3.144919 3.623839 32 H 3.138778 4.479603 5.250589 6.674831 7.698334 33 H 1.080288 2.872219 3.645526 4.921195 5.989557 34 H 4.458013 2.683916 1.937227 2.486268 3.096101 35 H 4.937126 2.743717 2.173982 1.092226 2.157766 36 H 8.190359 5.795605 5.912893 4.969156 5.684847 37 H 8.704967 6.628437 6.869470 6.339353 7.071160 38 H 10.181171 8.410861 8.603616 8.302789 8.894360 39 H 8.693789 7.322004 6.965253 7.097228 7.256914 40 H 6.916124 5.178506 4.652249 4.636460 4.834840 41 H 4.117299 3.853893 2.742853 3.885042 3.844174 42 H 5.610803 6.162802 5.453220 6.197585 6.068415 43 H 5.055084 5.099685 4.711270 5.116381 5.351286 44 H 2.722347 1.090132 2.195698 2.823790 4.241834 45 H 3.305281 1.089836 2.183064 2.743184 4.201575 46 H 6.158276 4.258633 2.810330 2.179659 1.092159 47 H 6.901252 4.731333 3.531584 2.176920 1.092782 48 H 5.945260 4.264383 2.851223 2.182935 1.092052 16 17 18 19 20 16 C 0.000000 17 C 2.445359 0.000000 18 C 2.240329 1.373202 0.000000 19 C 7.764552 6.627954 5.715512 0.000000 20 C 3.610248 2.541420 1.473630 4.241945 0.000000 21 C 4.740337 3.035090 2.509380 3.726429 1.406981 22 C 5.999274 4.416061 3.784160 2.458532 2.431504 23 C 6.349400 5.221149 4.283809 1.431708 2.810237 24 C 5.563010 4.957687 3.776137 2.458451 2.431767 25 C 4.176546 3.775094 2.495955 3.727191 1.406196 26 C 3.889930 6.288773 5.795325 10.338167 6.803049 27 C 4.898254 7.277509 6.591356 10.570287 7.407805 28 C 6.153468 8.570915 7.944947 11.907374 8.788847 29 C 6.609277 9.037765 8.598061 12.963750 9.593190 30 C 5.903990 8.269159 8.011096 12.785630 9.142573 31 C 4.561444 6.907095 6.657555 11.542407 7.812608 32 H 6.822015 8.025422 7.141177 9.006746 7.245342 33 H 5.777436 7.679304 7.283325 11.372980 8.152386 34 H 2.443312 4.207356 3.190992 7.132106 3.802341 35 H 2.122628 4.279542 4.346742 9.830272 5.719205 36 H 3.503355 1.079707 2.215893 6.623022 2.944768 37 H 4.847300 2.746003 2.734663 4.590446 2.165797 38 H 6.885443 5.076558 4.656045 2.681734 3.413452 39 H 6.202716 5.896002 4.644450 2.681908 3.413825 40 H 3.799725 4.048386 2.698194 4.598958 2.155542 41 H 4.917595 7.175749 6.314956 9.808717 6.945002 42 H 7.672338 10.103004 9.673117 13.980266 10.662191 43 H 6.548413 8.830617 8.712938 13.680316 9.919487 44 H 3.403013 5.185252 5.048078 9.930343 6.170354 45 H 2.580468 3.979026 3.585917 8.179552 4.530572 46 H 2.783986 4.819345 4.220103 8.628831 5.122807 47 H 2.694755 4.485003 4.407148 9.472127 5.600442 48 H 3.447354 5.721296 5.427013 10.290641 6.556772 21 22 23 24 25 21 C 0.000000 22 C 1.387886 0.000000 23 C 2.417783 1.406352 0.000000 24 C 2.795727 2.432900 1.405351 0.000000 25 C 2.420166 2.795624 2.417793 1.389010 0.000000 26 C 8.085862 9.127879 9.077406 7.959164 6.746537 27 C 8.749625 9.658444 9.408164 8.176483 7.089771 28 C 10.134251 11.043631 10.769071 9.515442 8.452825 29 C 10.902987 11.911810 11.763051 10.563521 9.419652 30 C 10.387266 11.495941 11.510124 10.405093 9.172114 31 C 9.031544 10.163566 10.238950 9.186266 7.921840 32 H 8.039065 8.492847 8.212072 7.429988 6.915909 33 H 9.173641 10.141816 10.202861 9.296361 8.235867 34 H 5.141123 6.036007 5.878158 4.751854 3.556855 35 H 6.825717 8.097947 8.428164 7.566940 6.189109 36 H 2.935830 4.260164 5.288184 5.300707 4.301515 37 H 1.084226 2.134119 3.394475 3.879743 3.408179 38 H 2.148330 1.084090 2.162452 3.415308 3.879695 39 H 3.879955 3.415551 2.161570 1.084232 2.149655 40 H 3.402077 3.878841 3.399120 2.143149 1.083239 41 H 8.303955 9.098476 8.717187 7.433789 6.448343 42 H 11.979062 12.976987 12.799280 11.579111 10.457071 43 H 11.118322 12.279187 12.376133 11.316667 10.050932 44 H 7.147607 8.305711 8.611448 7.823174 6.584417 45 H 5.484667 6.583088 6.872375 6.140178 4.948238 46 H 6.479723 7.472830 7.359032 6.202549 4.968728 47 H 6.795372 7.958201 8.123865 7.162306 5.846364 48 H 7.862841 8.971790 8.979812 7.867746 6.581056 26 27 28 29 30 26 C 0.000000 27 C 1.399623 0.000000 28 C 2.414537 1.388841 0.000000 29 C 2.837998 2.437030 1.388538 0.000000 30 C 2.453324 2.794108 2.385791 1.394524 0.000000 31 C 1.399506 2.384101 2.724848 2.400560 1.388173 32 H 5.660787 5.657886 6.480385 7.240446 7.243955 33 H 3.241947 3.792940 4.213312 4.197855 3.696085 34 H 3.210447 3.626564 5.013656 5.901116 5.657552 35 H 2.783945 4.064797 5.024453 5.086239 4.130932 36 H 7.342925 8.353315 9.641582 10.078358 9.265737 37 H 8.394843 9.199250 10.571086 11.227118 10.587475 38 H 10.108227 10.684567 12.072255 12.911296 12.449255 39 H 8.174454 8.207094 9.492152 10.632139 10.615477 40 H 5.922607 6.149138 7.489764 8.505527 8.350030 41 H 2.152685 1.081662 2.147359 3.409175 3.875602 42 H 3.921444 3.412993 2.151649 1.083646 2.167348 43 H 3.419489 3.877408 3.383606 2.167245 1.083858 44 H 2.762829 4.018039 4.960321 5.022136 4.083884 45 H 3.476471 4.508773 5.736422 6.164610 5.457377 46 H 3.335185 3.667160 4.740378 5.441874 5.222795 47 H 4.023995 4.747740 5.655995 5.973921 5.414810 48 H 2.684501 3.220049 3.949450 4.247911 3.849321 31 32 33 34 35 31 C 0.000000 32 H 6.502614 0.000000 33 H 3.178066 4.168282 0.000000 34 H 4.453530 5.074724 5.039537 0.000000 35 H 2.857426 7.152234 4.812586 3.487395 0.000000 36 H 7.905846 8.833113 8.598473 5.249343 5.222602 37 H 9.208556 8.503661 9.350938 5.673247 6.840854 38 H 11.100628 9.255954 10.981700 7.060737 8.965498 39 H 9.473651 7.469572 9.569067 5.032508 8.102455 40 H 7.158906 6.534884 7.649117 2.765111 5.649483 41 H 3.373789 5.329047 4.352478 3.190607 4.545459 42 H 3.394356 8.021904 4.962991 6.954416 6.092779 43 H 2.138869 8.028220 4.178630 6.577929 4.601485 44 H 2.834268 5.171594 2.676780 3.661590 2.564502 45 H 4.125467 4.620564 3.788126 2.574004 3.025250 46 H 4.251146 7.493617 6.342162 2.683305 3.067084 47 H 4.438088 8.652220 6.897520 3.900869 2.514912 48 H 3.067197 7.945824 5.820455 3.774319 2.477627 36 37 38 39 40 36 H 0.000000 37 H 2.312802 0.000000 38 H 4.717158 2.456678 0.000000 39 H 6.314328 4.963948 4.311636 0.000000 40 H 4.775605 4.305777 4.962921 2.471244 0.000000 41 H 8.252174 8.863488 10.146276 7.362632 5.462377 42 H 11.139664 12.309155 13.981962 11.606433 9.522796 43 H 9.778704 11.235998 13.201524 11.579158 9.270513 44 H 6.078043 7.168639 9.116706 8.329427 6.135259 45 H 4.885754 5.596918 7.405125 6.700754 4.626075 46 H 5.827464 6.909788 8.494631 6.430804 4.097371 47 H 5.372182 6.973562 8.882136 7.585116 5.199503 48 H 6.713968 8.137387 9.957437 8.135709 5.750671 41 42 43 44 45 41 H 0.000000 42 H 4.293490 0.000000 43 H 4.959024 2.526063 0.000000 44 H 4.505043 6.022466 4.560464 0.000000 45 H 4.589209 7.223664 6.107205 1.770539 0.000000 46 H 3.518127 6.393253 6.053351 4.789966 4.442278 47 H 4.923110 6.885300 5.989434 4.920392 4.843347 48 H 3.592066 5.141962 4.538005 4.429263 4.758439 46 47 48 46 H 0.000000 47 H 1.774300 0.000000 48 H 1.774629 1.769513 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): 0.2261799 0.0713863 0.0648755 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 3102.9978775208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.003980 0.002336 -0.005714 Rot= 1.000000 -0.000236 0.000040 -0.000039 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2614 2540. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1620 1402. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44407171 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050912 -0.000204010 -0.000173188 2 9 -0.000202694 0.000048473 0.000244302 3 9 -0.000628673 0.000223222 0.000329243 4 8 -0.000601942 0.000176557 -0.000755995 5 7 -0.001087523 -0.000921565 -0.000229824 6 7 0.000081626 0.000556400 -0.000381117 7 7 -0.000658800 -0.000591650 0.000296270 8 7 -0.000275111 -0.000293376 0.000108810 9 7 -0.000301495 0.000062764 -0.000242045 10 6 0.000784890 0.000027246 0.000232160 11 6 0.000369014 0.000500338 0.000001833 12 6 0.000493352 0.000253117 0.000035786 13 6 0.000737941 -0.000189464 0.000339306 14 6 0.000238375 -0.000017065 0.000141647 15 6 -0.000002292 0.000071402 0.000089959 16 6 0.000114701 0.000216914 -0.000019353 17 6 0.000080622 0.000162653 0.000271917 18 6 -0.000083006 -0.000031196 -0.000105832 19 6 0.000419573 -0.000062835 0.000347221 20 6 0.000007686 0.000000368 0.000096974 21 6 0.000197337 -0.000117277 -0.000083331 22 6 -0.000077644 0.000070597 -0.000327808 23 6 0.000073566 -0.000100625 -0.000010599 24 6 -0.000376654 0.000149536 0.000086347 25 6 0.000023036 -0.000038607 0.000032545 26 6 0.000128621 0.000077135 -0.000017565 27 6 -0.000102231 0.000009157 0.000042149 28 6 0.000807223 -0.000290868 -0.000557307 29 6 -0.000139371 0.000038511 0.000131731 30 6 0.000078806 -0.000055950 0.000043063 31 6 0.000294411 0.000045162 -0.000093434 32 1 0.000113602 0.000027896 0.000049514 33 1 -0.000094132 -0.000078912 -0.000194464 34 1 -0.000004796 0.000084245 0.000229247 35 1 -0.000134887 0.000070465 -0.000146702 36 1 0.000021503 -0.000024831 0.000104133 37 1 -0.000104970 0.000083289 0.000032317 38 1 0.000041292 -0.000033222 0.000112804 39 1 0.000105364 -0.000047183 0.000010629 40 1 -0.000017102 0.000050042 -0.000075592 41 1 0.000001913 0.000051311 0.000073206 42 1 0.000079803 -0.000014340 -0.000059436 43 1 -0.000096836 0.000042479 0.000019170 44 1 -0.000157897 0.000068722 -0.000121599 45 1 -0.000106376 0.000010425 0.000183307 46 1 0.000085989 0.000023921 0.000029943 47 1 -0.000106512 -0.000101332 0.000022590 48 1 0.000031609 0.000011961 -0.000142937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087523 RMS 0.000264841 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 0.000746558 RMS 0.000151273 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.64D-05 DEPred=-8.26D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 7.1352D-01 2.7416D-01 Trust test= 9.25D-01 RLast= 9.14D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00513 0.00717 0.00858 Eigenvalues --- 0.00999 0.01110 0.01215 0.01469 0.01545 Eigenvalues --- 0.01637 0.01680 0.01738 0.01745 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02147 0.02161 Eigenvalues --- 0.02161 0.02167 0.02181 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02302 0.02403 Eigenvalues --- 0.02450 0.02505 0.02950 0.04283 0.04388 Eigenvalues --- 0.04994 0.05357 0.05485 0.05501 0.05575 Eigenvalues --- 0.05876 0.06894 0.07890 0.09668 0.12737 Eigenvalues --- 0.15855 0.15934 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16212 0.17286 Eigenvalues --- 0.18295 0.19035 0.20422 0.21991 0.22134 Eigenvalues --- 0.22399 0.22814 0.22899 0.23541 0.23717 Eigenvalues --- 0.23784 0.23852 0.24581 0.24952 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25131 0.25327 Eigenvalues --- 0.26214 0.26642 0.28213 0.28646 0.29033 Eigenvalues --- 0.29644 0.31972 0.32758 0.34083 0.34385 Eigenvalues --- 0.34450 0.34513 0.34677 0.34861 0.35233 Eigenvalues --- 0.35271 0.35372 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35699 0.35802 0.35816 0.35947 Eigenvalues --- 0.37538 0.38068 0.40509 0.41140 0.41866 Eigenvalues --- 0.42370 0.42960 0.43913 0.44762 0.44866 Eigenvalues --- 0.45992 0.46074 0.46107 0.46372 0.46425 Eigenvalues --- 0.47168 0.47519 0.47693 0.48801 0.50664 Eigenvalues --- 0.51669 0.52369 0.52710 0.54506 0.58381 Eigenvalues --- 0.61767 0.63657 1.25317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.17057477D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67991 0.09144 0.04981 0.06232 0.11653 Iteration 1 RMS(Cart)= 0.01097021 RMS(Int)= 0.00001818 Iteration 2 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31141 0.00009 0.00107 -0.00048 0.00059 3.31200 R2 3.26215 0.00017 -0.00005 0.00071 0.00067 3.26281 R3 2.57641 0.00030 0.00009 0.00062 0.00071 2.57712 R4 2.55926 -0.00074 -0.00059 -0.00103 -0.00162 2.55764 R5 2.67445 -0.00075 -0.00059 -0.00101 -0.00160 2.67285 R6 1.84938 0.00016 -0.00072 0.00099 0.00027 1.84965 R7 2.57330 0.00029 0.00049 -0.00017 0.00032 2.57362 R8 2.55144 0.00013 0.00005 0.00062 0.00068 2.55212 R9 2.75097 -0.00068 -0.00042 -0.00149 -0.00191 2.74906 R10 2.50407 -0.00001 -0.00013 0.00005 -0.00008 2.50400 R11 2.57711 -0.00012 0.00016 -0.00044 -0.00028 2.57683 R12 2.50682 -0.00019 0.00005 -0.00096 -0.00091 2.50591 R13 2.46848 -0.00005 -0.00032 -0.00006 -0.00038 2.46810 R14 2.62013 -0.00003 0.00018 -0.00045 -0.00027 2.61986 R15 2.20054 -0.00038 0.00003 -0.00038 -0.00035 2.20019 R16 2.04374 0.00012 0.00004 0.00023 0.00028 2.04402 R17 2.04145 0.00016 -0.00006 0.00056 0.00051 2.04195 R18 2.95378 -0.00018 0.00024 -0.00068 -0.00045 2.95334 R19 2.06005 0.00019 -0.00013 0.00078 0.00065 2.06070 R20 2.05949 0.00018 -0.00013 0.00076 0.00062 2.06012 R21 2.97846 0.00014 -0.00001 -0.00023 -0.00024 2.97822 R22 2.89486 -0.00008 0.00020 -0.00029 -0.00009 2.89477 R23 2.91600 0.00000 -0.00016 0.00024 0.00008 2.91608 R24 2.85526 0.00022 0.00018 -0.00023 -0.00004 2.85522 R25 2.06401 0.00018 -0.00009 0.00076 0.00068 2.06468 R26 2.06388 0.00006 -0.00012 0.00038 0.00026 2.06414 R27 2.06506 0.00015 -0.00019 0.00081 0.00062 2.06567 R28 2.06368 0.00014 0.00002 0.00048 0.00049 2.06417 R29 2.59497 -0.00007 -0.00007 0.00009 0.00002 2.59500 R30 2.04035 0.00008 -0.00003 0.00029 0.00026 2.04062 R31 2.78476 -0.00002 -0.00004 0.00002 -0.00002 2.78473 R32 2.70554 0.00014 -0.00020 0.00070 0.00050 2.70604 R33 2.65881 -0.00012 0.00013 -0.00052 -0.00038 2.65842 R34 2.65732 -0.00009 0.00027 -0.00067 -0.00039 2.65693 R35 2.62272 -0.00006 -0.00023 0.00024 0.00001 2.62273 R36 2.04889 0.00013 -0.00008 0.00057 0.00050 2.04939 R37 2.65762 -0.00004 0.00025 -0.00051 -0.00026 2.65736 R38 2.04863 0.00011 -0.00001 0.00037 0.00036 2.04899 R39 2.65573 -0.00008 0.00010 -0.00039 -0.00029 2.65544 R40 2.62485 -0.00004 -0.00023 0.00029 0.00006 2.62491 R41 2.04890 0.00010 0.00003 0.00029 0.00032 2.04922 R42 2.04702 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64490 -0.00001 0.00007 -0.00008 -0.00001 2.64490 R44 2.64468 -0.00017 -0.00017 -0.00010 -0.00027 2.64441 R45 2.62453 0.00016 0.00015 0.00019 0.00033 2.62486 R46 2.04405 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62396 0.00008 0.00023 -0.00004 0.00019 2.62414 R48 2.63527 0.00005 -0.00022 0.00035 0.00014 2.63540 R49 2.04779 0.00006 -0.00001 0.00024 0.00024 2.04803 R50 2.62327 -0.00008 -0.00001 -0.00012 -0.00013 2.62313 R51 2.04819 0.00009 -0.00008 0.00040 0.00033 2.04852 A1 1.55909 0.00014 0.00012 -0.00014 -0.00002 1.55907 A2 1.86081 -0.00009 -0.00091 0.00138 0.00047 1.86128 A3 1.91060 -0.00037 -0.00071 -0.00023 -0.00094 1.90966 A4 2.11238 0.00035 -0.00050 0.00075 0.00025 2.11263 A5 2.25999 0.00002 0.00115 -0.00046 0.00069 2.26069 A6 1.78594 0.00051 0.00133 -0.00009 0.00123 1.78717 A7 1.78481 0.00059 0.00115 0.00022 0.00137 1.78618 A8 1.96473 0.00018 -0.00005 0.00037 0.00032 1.96505 A9 2.01259 -0.00063 -0.00153 0.00007 -0.00145 2.01114 A10 2.12082 0.00034 0.00085 0.00005 0.00090 2.12172 A11 2.14975 0.00029 0.00068 -0.00013 0.00055 2.15030 A12 1.93083 -0.00011 -0.00024 0.00004 -0.00021 1.93062 A13 2.14621 -0.00002 -0.00045 0.00050 0.00005 2.14626 A14 2.20604 0.00013 0.00069 -0.00050 0.00019 2.20624 A15 1.97843 -0.00035 -0.00120 0.00029 -0.00091 1.97752 A16 1.89262 0.00010 0.00103 -0.00122 -0.00020 1.89243 A17 1.85650 0.00017 0.00045 0.00039 0.00084 1.85734 A18 1.92734 -0.00003 -0.00061 -0.00062 -0.00123 1.92611 A19 1.91037 0.00019 0.00089 0.00046 0.00135 1.91172 A20 1.89578 -0.00006 -0.00052 0.00077 0.00025 1.89603 A21 1.91389 0.00029 0.00115 0.00061 0.00177 1.91566 A22 1.92451 -0.00007 -0.00112 0.00079 -0.00033 1.92418 A23 1.87052 -0.00007 0.00021 -0.00006 0.00014 1.87067 A24 1.90568 -0.00004 0.00016 -0.00016 -0.00001 1.90568 A25 1.91987 -0.00029 -0.00113 -0.00022 -0.00135 1.91852 A26 1.92919 0.00018 0.00073 -0.00095 -0.00022 1.92897 A27 1.95155 -0.00016 -0.00060 -0.00001 -0.00061 1.95095 A28 1.93468 0.00030 -0.00043 0.00073 0.00030 1.93498 A29 1.88041 -0.00007 0.00062 -0.00081 -0.00019 1.88022 A30 1.90996 -0.00008 0.00069 -0.00104 -0.00035 1.90962 A31 1.89754 0.00008 -0.00004 0.00027 0.00022 1.89776 A32 1.88805 -0.00008 -0.00023 0.00090 0.00066 1.88872 A33 1.92751 -0.00012 -0.00025 -0.00047 -0.00073 1.92679 A34 1.92310 0.00005 0.00001 0.00060 0.00061 1.92370 A35 1.93215 0.00005 0.00007 0.00003 0.00009 1.93224 A36 1.89534 0.00003 0.00019 -0.00005 0.00014 1.89548 A37 1.89679 0.00000 0.00006 -0.00051 -0.00045 1.89634 A38 1.88799 -0.00001 -0.00007 0.00042 0.00035 1.88833 A39 1.98053 -0.00022 -0.00026 0.00005 -0.00020 1.98032 A40 2.14007 -0.00003 -0.00103 0.00093 -0.00010 2.13998 A41 2.16219 0.00025 0.00128 -0.00103 0.00026 2.16245 A42 1.93193 -0.00017 -0.00028 0.00000 -0.00028 1.93165 A43 2.10280 0.00016 0.00036 0.00028 0.00064 2.10344 A44 2.24827 0.00001 -0.00009 -0.00035 -0.00044 2.24783 A45 1.98839 0.00008 0.00046 -0.00025 0.00021 1.98861 A46 2.08866 -0.00011 -0.00025 -0.00019 -0.00044 2.08822 A47 2.20606 0.00003 -0.00021 0.00045 0.00024 2.20630 A48 2.11469 0.00008 0.00000 0.00049 0.00049 2.11518 A49 2.09680 -0.00007 -0.00013 -0.00011 -0.00024 2.09655 A50 2.07170 -0.00001 0.00014 -0.00038 -0.00025 2.07146 A51 2.11033 0.00001 -0.00009 0.00021 0.00012 2.11046 A52 2.09820 -0.00003 0.00018 -0.00054 -0.00035 2.09785 A53 2.07452 0.00002 -0.00009 0.00032 0.00022 2.07474 A54 2.09137 0.00008 -0.00008 0.00058 0.00049 2.09187 A55 2.09795 0.00003 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2.07490 A74 2.14107 -0.00014 -0.00033 -0.00023 -0.00056 2.14051 A75 2.05982 0.00007 0.00022 0.00017 0.00040 2.06022 A76 2.10308 -0.00012 -0.00031 -0.00052 -0.00082 2.10226 A77 2.12028 0.00005 0.00008 0.00034 0.00043 2.12071 A78 2.08106 -0.00002 -0.00011 0.00002 -0.00009 2.08098 A79 2.11981 0.00007 0.00014 0.00037 0.00051 2.12032 A80 2.08231 -0.00005 -0.00003 -0.00039 -0.00042 2.08189 A81 2.08076 -0.00014 -0.00018 0.00003 -0.00016 2.08060 A82 2.05045 0.00013 0.00001 0.00027 0.00028 2.05073 A83 2.15197 0.00002 0.00017 -0.00029 -0.00012 2.15185 A84 3.14158 -0.00001 0.00032 -0.00189 -0.00157 3.14001 A85 3.13912 0.00018 0.00055 0.00575 0.00630 3.14542 D1 -0.00213 0.00017 0.00111 0.00468 0.00579 0.00366 D2 3.11012 0.00013 0.00157 0.00307 0.00465 3.11476 D3 0.00917 -0.00016 -0.00102 -0.00466 -0.00568 0.00350 D4 -3.11344 -0.00005 -0.00045 -0.00145 -0.00190 -3.11533 D5 1.28613 0.00000 -0.00666 -0.00532 -0.01198 1.27416 D6 -0.81282 -0.00009 -0.00688 -0.00601 -0.01289 -0.82570 D7 -2.91355 -0.00022 -0.00725 -0.00527 -0.01252 -2.92607 D8 0.00109 -0.00002 0.00012 -0.00043 -0.00032 0.00078 D9 3.12244 -0.00001 -0.00213 0.00216 0.00003 3.12246 D10 -0.00150 0.00000 -0.00020 0.00019 -0.00001 -0.00151 D11 -3.12870 -0.00007 -0.00049 -0.00200 -0.00249 -3.13119 D12 -3.12061 -0.00002 0.00234 -0.00272 -0.00039 -3.12099 D13 0.03537 -0.00009 0.00205 -0.00490 -0.00286 0.03251 D14 -1.53937 -0.00014 -0.00461 0.00048 -0.00413 -1.54350 D15 2.59693 0.00006 -0.00376 0.00197 -0.00179 2.59514 D16 0.56080 -0.00001 -0.00391 0.00148 -0.00243 0.55837 D17 1.57749 -0.00013 -0.00740 0.00366 -0.00374 1.57375 D18 -0.56939 0.00008 -0.00655 0.00516 -0.00140 -0.57079 D19 -2.60553 0.00001 -0.00670 0.00466 -0.00203 -2.60756 D20 -0.00038 0.00004 0.00000 0.00056 0.00056 0.00018 D21 3.13435 -0.00001 -0.00033 0.00013 -0.00020 3.13415 D22 -0.00048 -0.00004 -0.00012 -0.00046 -0.00057 -0.00105 D23 -3.13508 0.00001 0.00022 -0.00002 0.00020 -3.13488 D24 0.00117 0.00002 0.00019 0.00014 0.00033 0.00149 D25 3.12776 0.00009 0.00048 0.00243 0.00291 3.13067 D26 -0.00555 -0.00014 -0.00089 -0.00336 -0.00424 -0.00979 D27 -3.11737 -0.00009 -0.00131 -0.00176 -0.00307 -3.12044 D28 0.01299 0.00002 0.00008 -0.00035 -0.00027 0.01272 D29 -3.14116 0.00004 0.00037 0.00061 0.00098 -3.14017 D30 0.93252 0.00007 0.00324 0.00213 0.00536 0.93789 D31 3.04289 0.00014 0.00267 0.00338 0.00605 3.04895 D32 -1.12042 0.00015 0.00296 0.00197 0.00493 -1.11549 D33 3.06014 -0.00008 0.00328 0.00028 0.00356 3.06370 D34 -1.11267 0.00000 0.00271 0.00154 0.00425 -1.10843 D35 1.00720 0.00001 0.00300 0.00012 0.00312 1.01033 D36 -1.13679 -0.00005 0.00282 0.00114 0.00396 -1.13283 D37 0.97358 0.00003 0.00225 0.00239 0.00465 0.97823 D38 3.09346 0.00004 0.00255 0.00098 0.00353 3.09698 D39 -1.07341 0.00016 0.00407 0.00516 0.00924 -1.06418 D40 1.06298 0.00017 0.00424 0.00435 0.00858 1.07156 D41 3.12570 0.00020 0.00409 0.00536 0.00944 3.13514 D42 3.10589 -0.00013 0.00325 0.00401 0.00726 3.11315 D43 -1.04090 -0.00013 0.00341 0.00320 0.00661 -1.03429 D44 1.02181 -0.00009 0.00326 0.00421 0.00747 1.02928 D45 0.99167 0.00014 0.00408 0.00499 0.00907 1.00075 D46 3.12807 0.00014 0.00425 0.00417 0.00842 3.13649 D47 -1.09240 0.00018 0.00409 0.00519 0.00928 -1.08312 D48 -0.00800 -0.00003 0.00004 0.00128 0.00132 -0.00668 D49 -3.13818 0.00001 0.00017 0.00281 0.00298 -3.13519 D50 2.07166 0.00012 0.00092 0.00186 0.00278 2.07444 D51 -1.05852 0.00016 0.00106 0.00339 0.00444 -1.05407 D52 -2.10575 -0.00001 0.00085 0.00090 0.00175 -2.10400 D53 1.04726 0.00003 0.00099 0.00243 0.00342 1.05068 D54 1.01054 0.00010 0.00089 -0.00219 -0.00130 1.00924 D55 3.10444 0.00009 0.00098 -0.00218 -0.00120 3.10324 D56 -1.09104 0.00014 0.00094 -0.00126 -0.00032 -1.09136 D57 -1.13992 -0.00012 0.00136 -0.00239 -0.00103 -1.14095 D58 0.95398 -0.00013 0.00145 -0.00237 -0.00093 0.95305 D59 3.04169 -0.00008 0.00140 -0.00145 -0.00005 3.04164 D60 3.08448 -0.00002 0.00127 -0.00303 -0.00176 3.08272 D61 -1.10480 -0.00003 0.00136 -0.00302 -0.00166 -1.10646 D62 0.98291 0.00002 0.00132 -0.00210 -0.00078 0.98213 D63 2.37032 0.00002 0.00459 -0.00969 -0.00510 2.36522 D64 -0.80370 -0.00004 0.00507 -0.01145 -0.00637 -0.81007 D65 -1.75245 -0.00003 0.00403 -0.00992 -0.00590 -1.75835 D66 1.35672 -0.00009 0.00451 -0.01168 -0.00718 1.34954 D67 0.31225 -0.00003 0.00423 -0.00967 -0.00544 0.30681 D68 -2.86176 -0.00009 0.00471 -0.01143 -0.00672 -2.86848 D69 -0.01433 0.00011 0.00076 0.00388 0.00464 -0.00969 D70 3.14081 0.00009 0.00045 0.00284 0.00330 -3.13908 D71 3.10626 0.00000 0.00014 0.00034 0.00048 3.10674 D72 -0.02178 -0.00002 -0.00017 -0.00070 -0.00087 -0.02264 D73 2.87738 0.00000 0.00085 -0.00046 0.00039 2.87777 D74 -0.26566 0.00000 0.00082 -0.00062 0.00020 -0.26546 D75 -0.27847 0.00002 0.00117 0.00064 0.00181 -0.27667 D76 2.86167 0.00002 0.00115 0.00047 0.00162 2.86329 D77 3.13120 -0.00001 -0.00010 -0.00056 -0.00066 3.13054 D78 -0.02766 -0.00002 -0.00005 -0.00110 -0.00115 -0.02881 D79 -0.00897 -0.00001 -0.00007 -0.00040 -0.00047 -0.00944 D80 3.11536 -0.00002 -0.00002 -0.00094 -0.00096 3.11440 D81 -3.13424 0.00001 0.00010 0.00054 0.00064 -3.13361 D82 -0.00202 0.00002 -0.00006 0.00141 0.00134 -0.00067 D83 0.00594 0.00001 0.00007 0.00038 0.00045 0.00639 D84 3.13816 0.00002 -0.00009 0.00125 0.00116 3.13933 D85 0.00607 0.00000 0.00000 0.00011 0.00011 0.00618 D86 3.13864 0.00000 0.00007 -0.00013 -0.00007 3.13858 D87 -3.11848 0.00001 -0.00005 0.00065 0.00060 -3.11789 D88 0.01409 0.00001 0.00001 0.00041 0.00042 0.01451 D89 3.13798 0.00000 0.00023 0.00013 0.00036 3.13834 D90 -0.00004 0.00000 0.00006 0.00022 0.00028 0.00024 D91 0.00538 0.00001 0.00017 0.00036 0.00053 0.00592 D92 -3.13263 0.00001 0.00000 0.00045 0.00045 -3.13218 D93 -3.14095 0.00000 -0.00023 -0.00015 -0.00038 -3.14133 D94 0.00440 -0.00001 -0.00010 -0.00063 -0.00072 0.00367 D95 -0.00294 0.00000 -0.00006 -0.00024 -0.00030 -0.00324 D96 -3.14078 -0.00001 0.00007 -0.00072 -0.00064 -3.14142 D97 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D98 -3.13227 -0.00001 0.00015 -0.00092 -0.00077 -3.13305 D99 3.13775 0.00000 -0.00014 0.00041 0.00027 3.13802 D100 0.00555 -0.00001 0.00002 -0.00045 -0.00043 0.00512 D101 -3.12989 0.00000 0.00013 0.00018 0.00031 -3.12958 D102 0.01347 -0.00001 0.00013 -0.00091 -0.00078 0.01269 D103 0.00093 -0.00004 0.00001 -0.00127 -0.00127 -0.00034 D104 -3.13890 -0.00005 0.00000 -0.00236 -0.00236 -3.14126 D105 -0.00840 -0.00001 -0.00028 -0.00100 -0.00128 -0.00968 D106 3.13087 0.00000 -0.00043 -0.00008 -0.00051 3.13035 D107 -3.13898 0.00003 -0.00015 0.00048 0.00033 -3.13865 D108 0.00029 0.00003 -0.00030 0.00140 0.00109 0.00138 D109 3.14034 0.00002 0.00003 0.00055 0.00058 3.14092 D110 -0.00166 0.00002 0.00029 0.00046 0.00076 -0.00090 D111 -0.00303 0.00003 0.00003 0.00164 0.00168 -0.00135 D112 3.13816 0.00003 0.00030 0.00156 0.00185 3.14001 D113 -3.14090 0.00001 -0.00003 0.00024 0.00021 -3.14070 D114 0.00073 0.00000 0.00005 -0.00020 -0.00016 0.00058 D115 0.00109 0.00000 -0.00029 0.00033 0.00003 0.00112 D116 -3.14046 -0.00001 -0.00022 -0.00011 -0.00033 -3.14079 D117 0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00010 D118 -3.14104 -0.00001 0.00009 -0.00014 -0.00006 -3.14110 D119 -3.14150 0.00000 -0.00008 0.00020 0.00012 -3.14137 D120 0.00051 0.00000 0.00001 0.00030 0.00031 0.00082 D121 3.13848 0.00000 0.00016 0.00025 0.00041 3.13889 D122 -0.00083 -0.00001 0.00031 -0.00064 -0.00034 -0.00117 D123 -0.00352 -0.00001 0.00007 0.00016 0.00023 -0.00329 D124 3.14036 -0.00001 0.00022 -0.00074 -0.00052 3.13984 Item Value Threshold Converged? Maximum Force 0.000747 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.038193 0.000006 NO RMS Displacement 0.010977 0.000004 NO Predicted change in Energy=-1.743866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980211 7.969566 6.704007 2 9 0 -1.991586 10.826440 2.786247 3 9 0 2.385588 9.339521 -0.085546 4 8 0 1.104274 8.428803 4.469551 5 7 0 1.120366 11.244077 5.080437 6 7 0 2.157125 10.970497 5.920112 7 7 0 2.671325 12.717730 4.564271 8 7 0 -0.490126 7.369836 6.503504 9 7 0 3.759852 4.172445 12.011092 10 6 0 3.055165 11.879277 5.568796 11 6 0 1.449696 12.284306 4.284586 12 6 0 -0.097917 10.449568 5.108993 13 6 0 -0.043318 9.200121 4.171783 14 6 0 -1.347486 8.339871 4.378925 15 6 0 -1.374515 7.108113 3.449802 16 6 0 -1.471749 7.888201 5.815386 17 6 0 -2.191659 7.262175 8.067441 18 6 0 -0.870158 7.014149 7.788450 19 6 0 2.978206 4.657416 11.297367 20 6 0 0.119107 6.414954 8.701615 21 6 0 -0.123451 6.330624 10.084755 22 6 0 0.806595 5.753377 10.938010 23 6 0 2.013583 5.250345 10.420732 24 6 0 2.271103 5.335497 9.041957 25 6 0 1.331315 5.912116 8.197125 26 6 0 0.078561 9.647627 2.711840 27 6 0 1.191808 9.283629 1.945600 28 6 0 1.295862 9.708561 0.627278 29 6 0 0.328321 10.494215 0.014967 30 6 0 -0.786690 10.865193 0.765982 31 6 0 -0.888311 10.440542 2.083622 32 1 0 4.017332 11.943477 6.058772 33 1 0 0.779952 12.690229 3.540093 34 1 0 0.929425 7.984423 5.323945 35 1 0 -2.205422 8.974697 4.145083 36 1 0 -2.742644 7.053962 8.972501 37 1 0 -1.039118 6.733468 10.503546 38 1 0 0.609274 5.696795 12.002682 39 1 0 3.201086 4.948137 8.640699 40 1 0 1.528790 5.969386 7.133433 41 1 0 1.968397 8.671000 2.383374 42 1 0 0.445373 10.805179 -1.016616 43 1 0 -1.575667 11.477026 0.343730 44 1 0 -0.935229 11.092494 4.835694 45 1 0 -0.230191 10.125328 6.141386 46 1 0 -0.494557 6.483694 3.619755 47 1 0 -2.268996 6.509775 3.641579 48 1 0 -1.387846 7.415148 2.401613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948530 0.000000 3 F 8.761656 5.442222 0.000000 4 O 4.678324 4.262220 4.818722 0.000000 5 N 5.493008 3.888699 5.649381 2.880835 0.000000 6 N 6.001025 5.201314 6.227376 3.110118 1.361899 7 N 7.685271 5.336768 5.754541 4.567221 2.200808 8 N 2.569125 5.293438 7.454191 2.792935 4.430411 9 N 9.381456 12.745683 13.225578 9.057788 10.247382 10 C 7.280131 5.858391 6.234604 4.113404 2.094140 11 C 6.640381 4.026514 5.352169 3.875362 1.350524 12 C 4.123360 3.020458 5.863723 2.436727 1.454742 13 C 4.068386 2.891431 4.903455 1.414413 2.521422 14 C 2.865122 3.022335 5.904798 2.455046 3.875155 15 C 3.729640 3.827144 5.622832 2.988060 5.097999 16 C 1.752634 4.251959 7.197665 2.956251 4.303616 17 C 1.726606 6.374561 9.577983 5.016873 5.978901 18 C 2.557570 6.388521 8.832161 4.112752 5.402575 19 C 8.220221 11.627332 12.322501 8.022098 9.245858 20 C 4.001628 7.675142 9.534371 4.789207 6.118486 21 C 4.719816 8.773283 10.898796 6.118838 7.122661 22 C 6.097390 10.000851 11.699249 7.006246 8.034761 23 C 6.793098 10.267403 11.280143 6.807789 8.077215 24 C 6.323024 9.351731 9.967780 5.642423 7.206188 25 C 5.005173 8.029312 9.025589 4.503341 6.179648 26 C 5.301828 2.383410 3.639048 2.372165 3.040438 27 C 6.463354 3.636062 2.356648 2.666218 3.698062 28 C 7.631222 4.088779 1.353444 4.054324 4.713728 29 C 7.878039 3.629372 2.361306 4.971051 5.181565 30 C 6.961058 2.352605 3.621618 4.819560 4.732329 31 C 5.641784 1.363751 4.078719 3.702721 3.696127 32 H 8.073036 6.932842 6.869922 4.833681 3.136672 33 H 6.814238 3.423948 5.191394 4.373651 2.140069 34 H 4.146088 4.800966 5.763619 0.978793 3.274308 35 H 2.856340 2.306754 6.253694 3.370069 4.133502 36 H 2.457811 7.284601 10.656959 6.079929 6.901309 37 H 4.442103 8.787282 11.430180 6.624002 7.376929 38 H 6.791601 10.863719 12.749510 8.028509 8.885439 39 H 7.147604 9.787385 9.802890 5.823241 7.526203 40 H 4.951386 7.408242 8.012839 3.650373 5.674854 41 H 6.606710 4.526555 2.591628 2.271014 3.822831 42 H 8.909734 4.516746 2.603743 6.014926 6.149985 43 H 7.397847 2.561668 4.521587 5.787585 5.455205 44 H 4.174353 2.320972 6.190262 3.374742 2.075656 45 H 3.539274 3.853703 6.799594 2.730206 2.049687 46 H 4.230711 4.668541 5.493654 2.657417 5.234770 47 H 3.466307 4.409325 6.600309 3.968269 5.997642 48 H 4.620996 3.485593 4.912023 3.393306 5.303577 6 7 8 9 10 6 N 0.000000 7 N 2.270579 0.000000 8 N 4.506999 6.508099 0.000000 9 N 9.267269 11.386918 7.656314 0.000000 10 C 1.325059 1.363600 5.811869 10.069509 0.000000 11 C 2.213932 1.326069 5.730490 11.438444 2.095418 12 C 2.452447 3.620771 3.403415 10.095722 3.492480 13 C 3.321572 4.460595 2.997749 10.059641 4.327831 14 C 4.645186 5.945658 2.487944 10.084756 5.772913 15 C 5.787307 7.005616 3.189943 10.405553 6.846620 16 C 4.762378 6.484959 1.306060 8.919824 6.040070 17 C 6.105293 8.104560 2.313592 7.779414 7.422266 18 C 5.320510 7.447702 1.386372 6.880623 6.633589 19 C 8.333309 10.507017 6.509046 1.164289 9.218337 20 C 5.713427 7.959674 2.472783 5.407079 6.949375 21 C 6.638802 8.892785 3.746969 4.842370 7.828476 22 C 7.363530 9.623095 4.894821 3.517467 8.450513 23 C 7.279857 9.512759 5.109352 2.596261 8.280635 24 C 6.442991 8.643333 4.266927 3.519208 7.449742 25 C 5.608384 7.830047 2.882872 4.844645 6.744390 26 C 4.045173 4.424868 4.459647 11.402000 4.690697 27 C 4.424264 4.565025 5.221684 11.577270 4.830843 28 C 5.508933 5.142656 6.571865 12.896163 5.676773 29 C 6.200170 5.579414 7.247945 13.987394 6.340276 30 C 5.936514 5.460473 6.724925 13.853389 6.233397 31 C 4.926885 4.900022 5.396586 12.627316 5.455951 32 H 2.103875 2.155164 6.436859 9.792106 1.081649 33 H 3.243235 2.151044 6.221051 12.377005 3.154342 34 H 3.283184 5.100540 1.945302 8.201245 4.443941 35 H 5.115248 6.161873 3.328658 10.978169 6.175542 36 H 6.975963 8.990095 3.357017 7.734250 8.275474 37 H 7.012578 9.211610 4.087383 5.644611 8.221573 38 H 8.197892 10.434344 5.852240 3.499979 9.252046 39 H 6.690312 8.790022 4.904822 3.503350 7.582783 40 H 5.184407 7.310686 2.536552 5.656693 6.301169 41 H 4.222775 4.650424 4.971200 10.776793 4.649842 42 H 7.146722 6.305476 8.320393 14.990000 7.164661 43 H 6.729513 6.114676 7.482661 14.763197 6.993407 44 H 3.279252 3.965135 4.103399 11.018946 4.132760 45 H 2.542154 4.198408 2.791313 9.263406 3.767991 46 H 5.696882 7.055362 3.016832 9.687951 6.746230 47 H 6.684333 7.987292 3.477743 10.576334 7.803359 48 H 6.130837 7.019354 4.199221 11.373477 7.049812 11 12 13 14 15 11 C 0.000000 12 C 2.537916 0.000000 13 C 3.428413 1.562838 0.000000 14 C 4.836496 2.558367 1.576005 0.000000 15 C 5.955334 3.943087 2.582603 1.543123 0.000000 16 C 5.495810 2.991154 2.542239 1.510916 2.492785 17 C 7.265760 4.826557 4.852542 3.934363 4.691914 18 C 6.740426 4.424698 4.306091 3.689206 4.368876 19 C 10.473056 9.017069 8.974393 8.951923 9.302493 20 C 7.465246 5.406675 5.320048 4.953973 5.503899 21 C 8.459496 6.459455 6.572950 6.171858 6.796488 22 C 9.345301 7.539879 7.640957 7.372354 7.916173 23 C 9.351302 7.726895 7.673391 7.572673 7.970217 24 C 8.461279 6.872713 6.634038 6.623014 6.906873 25 C 7.478422 5.671661 5.376242 5.258196 5.593657 26 C 3.362383 2.533890 1.531846 2.554019 3.017474 27 C 3.813322 3.609690 2.547233 3.641396 3.685309 28 C 4.475939 4.751577 3.823013 4.789098 4.675455 29 C 4.763566 5.112023 4.369430 5.147199 5.115020 30 C 4.404075 4.416888 3.863230 4.443546 4.654468 31 C 3.702700 3.126928 2.571590 3.145167 3.634270 32 H 3.139531 4.479857 5.251249 6.677510 7.698018 33 H 1.080555 2.872745 3.641107 4.914799 5.984137 34 H 4.454205 2.679286 1.936912 2.490729 3.096525 35 H 4.932835 2.746988 2.173987 1.092584 2.158230 36 H 8.179778 5.783720 5.910944 4.970007 5.689896 37 H 8.699510 6.617890 6.867840 6.339291 7.071645 38 H 10.181877 8.403089 8.603612 8.302796 8.892637 39 H 8.709907 7.322712 6.969701 7.096202 7.248933 40 H 6.928233 5.178472 4.656237 4.634596 4.826491 41 H 4.115780 3.855122 2.743242 3.884193 3.841217 42 H 5.594571 6.159928 5.452936 6.197092 6.076938 43 H 5.033376 5.093835 4.710242 5.116308 5.364284 44 H 2.722499 1.090476 2.194848 2.820554 4.241339 45 H 3.306193 1.090166 2.184094 2.746357 4.202105 46 H 6.153798 4.254799 2.808439 2.179271 1.092296 47 H 6.898358 4.731687 3.531674 2.177639 1.093107 48 H 5.941880 4.266325 2.850857 2.183233 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.445799 0.000000 18 C 2.240282 1.373214 0.000000 19 C 7.764805 6.629079 5.716344 0.000000 20 C 3.609930 2.541574 1.473618 4.242796 0.000000 21 C 4.740408 3.035593 2.509540 3.726973 1.406777 22 C 5.999133 4.416578 3.784279 2.458895 2.431417 23 C 6.349412 5.222020 4.284375 1.431975 2.810821 24 C 5.562014 4.957622 3.775801 2.458996 2.431491 25 C 4.175495 3.775026 2.495591 3.728005 1.405988 26 C 3.889864 6.287031 5.797176 10.345117 6.806557 27 C 4.900714 7.280870 6.598571 10.585302 7.417797 28 C 6.155473 8.573426 7.951974 11.924560 8.799290 29 C 6.608814 9.035416 8.600829 12.976235 9.599062 30 C 5.901548 8.262384 8.009530 12.791443 9.143268 31 C 4.558608 6.899770 6.654740 11.545025 7.811407 32 H 6.828947 8.031247 7.153854 9.033790 7.262599 33 H 5.771186 7.667537 7.279374 11.381287 8.152122 34 H 2.452837 4.217770 3.202143 7.137804 3.811627 35 H 2.123361 4.279932 4.347505 9.831789 5.719939 36 H 3.504070 1.079847 2.215799 6.623938 2.944713 37 H 4.847621 2.746360 2.734790 4.591191 2.165616 38 H 6.885895 5.077574 4.656596 2.681345 3.413658 39 H 6.201755 5.896193 4.644326 2.681805 3.413775 40 H 3.797675 4.047890 2.697319 4.600045 2.155210 41 H 4.922001 7.183278 6.325932 9.827912 6.959151 42 H 7.672051 10.100838 9.676349 13.994443 10.668858 43 H 6.544424 8.820439 8.708552 13.683092 9.917211 44 H 3.393397 5.166638 5.035464 9.923629 6.159248 45 H 2.579240 3.969218 3.577962 8.171659 4.521466 46 H 2.783585 4.823703 4.219062 8.622129 5.119239 47 H 2.694643 4.490027 4.405415 9.464431 5.596069 48 H 3.447414 5.724607 5.426492 10.286007 6.554488 21 22 23 24 25 21 C 0.000000 22 C 1.387891 0.000000 23 C 2.418014 1.406214 0.000000 24 C 2.794923 2.431959 1.405200 0.000000 25 C 2.419635 2.795170 2.418234 1.389040 0.000000 26 C 8.087224 9.130449 9.083359 7.966938 6.753651 27 C 8.757624 9.668221 9.421812 8.192125 7.104093 28 C 10.142424 11.054141 10.784365 9.533184 8.468579 29 C 10.905972 11.917095 11.773624 10.577019 9.431296 30 C 10.384687 11.495189 11.514436 10.412463 9.178279 31 C 9.027434 10.160827 10.240436 9.190310 7.925169 32 H 8.053493 8.510766 8.236487 7.457487 6.940070 33 H 9.170240 10.141489 10.208668 9.305166 8.242255 34 H 5.148680 6.042381 5.884540 4.758206 3.565268 35 H 6.826817 8.098950 8.429387 7.567194 6.189261 36 H 2.936069 4.260498 5.288866 5.300529 4.301414 37 H 1.084489 2.134477 3.394921 3.879192 3.407807 38 H 2.148737 1.084280 2.161936 3.414397 3.879428 39 H 3.879318 3.414621 2.161020 1.084400 2.149897 40 H 3.401572 3.878534 3.399761 2.143666 1.083382 41 H 8.316517 9.112854 8.735104 7.453452 6.466609 42 H 11.982723 12.983230 12.811260 11.594206 10.469957 43 H 11.112243 12.274938 12.377408 11.321448 10.054581 44 H 7.133514 8.293273 8.603420 7.817687 6.578203 45 H 5.473694 6.572403 6.863874 6.132884 4.941206 46 H 6.477451 7.468816 7.352904 6.194151 4.961132 47 H 6.793377 7.954200 8.116868 7.152308 5.837160 48 H 7.861651 8.969232 8.975653 7.861744 6.575782 26 27 28 29 30 26 C 0.000000 27 C 1.399620 0.000000 28 C 2.414732 1.389016 0.000000 29 C 2.837642 2.436898 1.388638 0.000000 30 C 2.453056 2.794154 2.386223 1.394596 0.000000 31 C 1.399361 2.384196 2.725315 2.400502 1.388103 32 H 5.655688 5.654782 6.473204 7.227499 7.228759 33 H 3.230384 3.783775 4.200119 4.177675 3.671624 34 H 3.211435 3.629049 5.016533 5.903019 5.658526 35 H 2.779136 4.058858 5.017220 5.078055 4.123724 36 H 7.340448 8.356355 9.643608 10.074899 9.257332 37 H 8.393583 9.204282 10.575632 11.226015 10.580880 38 H 10.109920 10.693438 12.081617 12.915088 12.446866 39 H 8.184544 8.225451 9.513487 10.649649 10.626621 40 H 5.931536 6.165337 7.507712 8.519846 8.359115 41 H 2.152481 1.081689 2.147721 3.409298 3.875686 42 H 3.921206 3.412771 2.151347 1.083773 2.167773 43 H 3.419227 3.877615 3.384310 2.167758 1.084030 44 H 2.761552 4.018572 4.960222 5.019354 4.078761 45 H 3.476394 4.509452 5.736542 6.162875 5.454545 46 H 3.341145 3.672364 4.749767 5.454898 5.237069 47 H 4.027599 4.748450 5.659192 5.981149 5.425491 48 H 2.688969 3.217729 3.950987 4.256990 3.865163 31 32 33 34 35 31 C 0.000000 32 H 6.490452 0.000000 33 H 3.156819 4.169174 0.000000 34 H 4.453805 5.074372 5.034787 0.000000 35 H 2.851860 7.155315 4.804545 3.492509 0.000000 36 H 7.897096 8.837107 8.584127 5.259450 5.223198 37 H 9.201102 8.512809 9.342468 5.680521 6.842034 38 H 11.096560 9.271784 10.979647 7.066913 8.967107 39 H 9.480767 7.501160 9.582174 5.037890 8.102720 40 H 7.164790 6.560298 7.657845 2.773781 5.648581 41 H 3.373709 5.330647 4.347943 3.193402 4.540552 42 H 3.394576 8.007230 4.942566 6.956557 6.084449 43 H 2.138687 8.010052 4.151812 6.578473 4.594402 44 H 2.828630 5.171842 2.678280 3.657243 2.564254 45 H 4.122855 4.621033 3.790228 2.568344 3.034916 46 H 4.262792 7.491007 6.336545 2.680332 3.067267 47 H 4.447972 8.653662 6.892344 3.903183 2.516624 48 H 3.082801 7.943333 5.815666 3.772777 2.477965 36 37 38 39 40 36 H 0.000000 37 H 2.312751 0.000000 38 H 4.717971 2.457497 0.000000 39 H 6.314469 4.963561 4.310557 0.000000 40 H 4.775314 4.305303 4.962801 2.472119 0.000000 41 H 8.259862 8.873353 10.159931 7.384670 5.482248 42 H 11.136317 12.308399 13.986586 11.625947 9.538449 43 H 9.766321 11.225467 13.195310 11.588074 9.277491 44 H 6.057199 7.150975 9.103009 8.327082 6.131658 45 H 4.874518 5.584579 7.394011 6.695038 4.620609 46 H 5.833610 6.909813 8.491827 6.420716 4.087099 47 H 5.379518 6.974900 8.879944 7.573091 5.187316 48 H 6.718817 8.138036 9.955991 8.128384 5.743441 41 42 43 44 45 41 H 0.000000 42 H 4.293513 0.000000 43 H 4.959266 2.527158 0.000000 44 H 4.506501 6.019813 4.553655 0.000000 45 H 4.590372 7.221882 6.103295 1.771248 0.000000 46 H 3.518393 6.407390 6.069144 4.786830 4.437343 47 H 4.920313 6.893263 6.002508 4.919976 4.845409 48 H 3.583555 5.151436 4.557303 4.433113 4.761423 46 47 48 46 H 0.000000 47 H 1.774765 0.000000 48 H 1.774667 1.770210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268603 0.0712765 0.0648183 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 3103.1774558509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.006696 0.002918 -0.003847 Rot= 1.000000 -0.000096 -0.000030 0.000141 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3694 3601. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3063 2491. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44408697 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000120982 0.000197756 0.000125872 2 9 -0.000063840 0.000032581 -0.000014363 3 9 -0.000154162 0.000054315 0.000097298 4 8 -0.000155208 -0.000047944 -0.000002012 5 7 -0.000091032 -0.000259408 -0.000046917 6 7 0.000027084 0.000112260 -0.000114412 7 7 -0.000134281 -0.000113974 0.000019206 8 7 0.000156346 0.000044335 0.000006364 9 7 0.000116107 0.000087569 -0.000002118 10 6 0.000228808 -0.000001787 0.000119520 11 6 0.000027890 0.000233752 -0.000042446 12 6 0.000024110 0.000211571 0.000076532 13 6 0.000201090 -0.000051509 0.000209305 14 6 -0.000109228 -0.000132107 -0.000011546 15 6 0.000020737 0.000004340 -0.000052088 16 6 -0.000126448 -0.000111676 -0.000103354 17 6 -0.000079780 -0.000216317 0.000078581 18 6 -0.000076624 0.000179964 -0.000018079 19 6 -0.000262435 -0.000162819 -0.000023194 20 6 -0.000047118 0.000035970 0.000052489 21 6 -0.000022657 -0.000033263 0.000128273 22 6 -0.000129069 0.000075231 0.000061129 23 6 0.000146343 0.000060551 -0.000057488 24 6 0.000004146 0.000032859 -0.000100331 25 6 0.000165150 -0.000074935 -0.000059003 26 6 0.000147214 0.000027256 0.000039992 27 6 -0.000065618 0.000003340 0.000041404 28 6 0.000238090 -0.000107337 -0.000168758 29 6 -0.000120164 0.000073731 0.000074874 30 6 -0.000013956 0.000025020 -0.000041126 31 6 0.000047620 -0.000072586 -0.000115034 32 1 -0.000011479 -0.000007084 -0.000000473 33 1 0.000014774 -0.000056189 0.000020499 34 1 -0.000093154 0.000122293 -0.000191397 35 1 0.000029688 -0.000100765 0.000015076 36 1 0.000008277 -0.000026690 -0.000024137 37 1 0.000040202 -0.000030865 0.000007848 38 1 -0.000025722 0.000016941 -0.000013252 39 1 -0.000000385 0.000002295 -0.000027752 40 1 0.000006178 -0.000016413 0.000033420 41 1 -0.000007297 -0.000003094 0.000015742 42 1 0.000007409 -0.000012632 0.000015983 43 1 0.000023736 -0.000015181 0.000013194 44 1 0.000013315 -0.000108925 0.000050687 45 1 -0.000046001 0.000042257 -0.000054477 46 1 -0.000039723 0.000039520 0.000009122 47 1 0.000056993 0.000057579 -0.000020528 48 1 0.000003091 -0.000009788 -0.000008128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262435 RMS 0.000093785 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 0.000282315 RMS 0.000058690 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= -1.53D-05 DEPred=-1.74D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 7.1352D-01 1.3165D-01 Trust test= 8.75D-01 RLast= 4.39D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00478 0.00684 0.00873 Eigenvalues --- 0.00987 0.01106 0.01174 0.01495 0.01535 Eigenvalues --- 0.01635 0.01716 0.01737 0.01745 0.01895 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02121 0.02129 0.02129 0.02155 0.02161 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02298 0.02392 0.02415 Eigenvalues --- 0.02467 0.02843 0.02957 0.04338 0.04437 Eigenvalues --- 0.05051 0.05380 0.05481 0.05562 0.05760 Eigenvalues --- 0.05888 0.06841 0.07907 0.09660 0.12732 Eigenvalues --- 0.15727 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16044 0.16542 0.17875 Eigenvalues --- 0.18310 0.19049 0.20429 0.21971 0.22148 Eigenvalues --- 0.22350 0.22784 0.22837 0.23470 0.23697 Eigenvalues --- 0.23764 0.24012 0.24525 0.24861 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25131 0.25324 Eigenvalues --- 0.26617 0.26851 0.28232 0.28689 0.29016 Eigenvalues --- 0.29654 0.31503 0.32259 0.34293 0.34351 Eigenvalues --- 0.34504 0.34640 0.34853 0.34884 0.35211 Eigenvalues --- 0.35265 0.35358 0.35388 0.35438 0.35466 Eigenvalues --- 0.35554 0.35690 0.35811 0.35822 0.35949 Eigenvalues --- 0.36932 0.37806 0.40581 0.41134 0.41863 Eigenvalues --- 0.42407 0.42621 0.43178 0.44761 0.45355 Eigenvalues --- 0.45895 0.46079 0.46215 0.46396 0.46533 Eigenvalues --- 0.47206 0.47518 0.47940 0.49226 0.50544 Eigenvalues --- 0.51417 0.52637 0.52855 0.54053 0.58372 Eigenvalues --- 0.61798 0.63691 1.25309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.22578044D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86214 0.14275 -0.00760 -0.01520 0.01791 Iteration 1 RMS(Cart)= 0.00357689 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31200 0.00003 -0.00004 0.00012 0.00008 3.31208 R2 3.26281 0.00000 -0.00009 0.00034 0.00025 3.26306 R3 2.57712 0.00005 -0.00008 0.00039 0.00031 2.57742 R4 2.55764 -0.00019 0.00019 -0.00091 -0.00072 2.55692 R5 2.67285 -0.00028 0.00019 -0.00114 -0.00095 2.67190 R6 1.84965 -0.00021 -0.00006 0.00000 -0.00005 1.84960 R7 2.57362 0.00006 -0.00002 0.00011 0.00008 2.57370 R8 2.55212 0.00008 -0.00008 0.00044 0.00036 2.55248 R9 2.74906 -0.00001 0.00023 -0.00083 -0.00060 2.74846 R10 2.50400 0.00000 0.00001 -0.00001 0.00000 2.50399 R11 2.57683 0.00003 0.00004 -0.00013 -0.00009 2.57674 R12 2.50591 -0.00002 0.00012 -0.00050 -0.00039 2.50552 R13 2.46810 0.00005 0.00003 -0.00003 0.00001 2.46810 R14 2.61986 0.00005 0.00003 -0.00007 -0.00003 2.61983 R15 2.20019 0.00004 0.00004 -0.00015 -0.00010 2.20008 R16 2.04402 -0.00001 -0.00003 0.00009 0.00005 2.04407 R17 2.04195 -0.00004 -0.00007 0.00016 0.00009 2.04205 R18 2.95334 0.00006 0.00006 -0.00006 0.00001 2.95334 R19 2.06070 -0.00009 -0.00009 0.00016 0.00007 2.06077 R20 2.06012 -0.00006 -0.00008 0.00018 0.00010 2.06022 R21 2.97822 0.00007 0.00000 0.00025 0.00024 2.97846 R22 2.89477 0.00004 0.00002 0.00001 0.00003 2.89480 R23 2.91608 -0.00002 -0.00001 0.00001 -0.00001 2.91607 R24 2.85522 0.00005 0.00000 0.00012 0.00011 2.85533 R25 2.06468 -0.00009 -0.00007 0.00011 0.00004 2.06472 R26 2.06414 -0.00005 -0.00003 0.00003 0.00000 2.06414 R27 2.06567 -0.00008 -0.00008 0.00015 0.00007 2.06574 R28 2.06417 0.00001 -0.00006 0.00025 0.00018 2.06436 R29 2.59500 -0.00003 0.00000 -0.00003 -0.00003 2.59497 R30 2.04062 -0.00002 -0.00003 0.00009 0.00005 2.04067 R31 2.78473 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.70604 -0.00008 -0.00007 0.00013 0.00006 2.70610 R33 2.65842 0.00007 0.00005 -0.00009 -0.00004 2.65839 R34 2.65693 0.00014 0.00006 -0.00001 0.00005 2.65698 R35 2.62273 -0.00013 -0.00001 -0.00015 -0.00015 2.62258 R36 2.04939 -0.00004 -0.00006 0.00016 0.00010 2.04948 R37 2.65736 0.00012 0.00004 0.00003 0.00007 2.65743 R38 2.04899 -0.00001 -0.00005 0.00015 0.00011 2.04910 R39 2.65544 0.00006 0.00004 -0.00006 -0.00002 2.65542 R40 2.62491 -0.00012 -0.00001 -0.00012 -0.00013 2.62478 R41 2.04922 0.00001 -0.00004 0.00016 0.00012 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64490 -0.00004 0.00000 -0.00009 -0.00008 2.64481 R44 2.64441 0.00007 0.00002 0.00005 0.00008 2.64449 R45 2.62486 0.00004 -0.00004 0.00019 0.00016 2.62502 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62414 0.00005 -0.00002 0.00012 0.00011 2.62425 R48 2.63540 -0.00008 -0.00002 -0.00003 -0.00005 2.63535 R49 2.04803 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62313 -0.00003 0.00002 -0.00011 -0.00009 2.62304 R51 2.04852 -0.00003 -0.00004 0.00010 0.00006 2.04858 A1 1.55907 0.00008 0.00000 0.00021 0.00020 1.55927 A2 1.86128 -0.00024 -0.00006 -0.00078 -0.00084 1.86043 A3 1.90966 -0.00009 0.00009 -0.00050 -0.00041 1.90925 A4 2.11263 0.00007 -0.00005 0.00040 0.00035 2.11298 A5 2.26069 0.00002 -0.00004 0.00013 0.00008 2.26077 A6 1.78717 0.00013 -0.00011 0.00065 0.00054 1.78772 A7 1.78618 0.00012 -0.00014 0.00071 0.00057 1.78675 A8 1.96505 -0.00004 -0.00005 0.00011 0.00006 1.96511 A9 2.01114 -0.00014 0.00014 -0.00076 -0.00062 2.01052 A10 2.12172 0.00007 -0.00009 0.00040 0.00031 2.12204 A11 2.15030 0.00008 -0.00005 0.00035 0.00030 2.15060 A12 1.93062 -0.00002 0.00002 -0.00011 -0.00009 1.93054 A13 2.14626 -0.00002 -0.00001 -0.00001 -0.00002 2.14624 A14 2.20624 0.00005 -0.00001 0.00013 0.00012 2.20636 A15 1.97752 -0.00010 0.00009 -0.00041 -0.00033 1.97719 A16 1.89243 0.00008 0.00007 0.00020 0.00027 1.89269 A17 1.85734 0.00004 -0.00011 0.00049 0.00038 1.85772 A18 1.92611 0.00001 0.00016 -0.00049 -0.00033 1.92578 A19 1.91172 0.00002 -0.00017 0.00042 0.00025 1.91197 A20 1.89603 -0.00004 -0.00005 -0.00017 -0.00021 1.89582 A21 1.91566 0.00004 -0.00021 0.00079 0.00058 1.91625 A22 1.92418 -0.00010 0.00001 -0.00074 -0.00074 1.92344 A23 1.87067 -0.00003 0.00004 -0.00078 -0.00075 1.86992 A24 1.90568 0.00007 -0.00002 0.00077 0.00075 1.90643 A25 1.91852 -0.00001 0.00020 -0.00010 0.00009 1.91861 A26 1.92897 0.00003 0.00000 0.00004 0.00004 1.92901 A27 1.95095 -0.00010 0.00007 -0.00075 -0.00069 1.95026 A28 1.93498 -0.00008 -0.00010 -0.00001 -0.00011 1.93487 A29 1.88022 0.00009 0.00004 0.00029 0.00032 1.88055 A30 1.90962 0.00015 0.00007 0.00021 0.00028 1.90990 A31 1.89776 -0.00003 -0.00001 -0.00010 -0.00011 1.89766 A32 1.88872 -0.00002 -0.00007 0.00040 0.00033 1.88904 A33 1.92679 -0.00003 0.00008 -0.00044 -0.00036 1.92643 A34 1.92370 0.00000 -0.00008 0.00027 0.00020 1.92390 A35 1.93224 0.00003 -0.00001 0.00015 0.00014 1.93238 A36 1.89548 0.00002 -0.00001 0.00008 0.00007 1.89555 A37 1.89634 0.00000 0.00006 -0.00022 -0.00016 1.89618 A38 1.88833 -0.00001 -0.00004 0.00016 0.00011 1.88845 A39 1.98032 -0.00005 0.00003 -0.00022 -0.00019 1.98013 A40 2.13998 0.00012 -0.00001 0.00057 0.00055 2.14053 A41 2.16245 -0.00007 -0.00001 -0.00026 -0.00027 2.16218 A42 1.93165 -0.00009 0.00003 -0.00038 -0.00035 1.93130 A43 2.10344 0.00005 -0.00007 0.00046 0.00038 2.10382 A44 2.24783 0.00004 0.00005 -0.00003 0.00002 2.24785 A45 1.98861 0.00010 -0.00001 0.00027 0.00026 1.98886 A46 2.08822 -0.00006 0.00004 -0.00031 -0.00026 2.08796 A47 2.20630 -0.00004 -0.00004 0.00002 -0.00001 2.20628 A48 2.11518 0.00000 -0.00006 0.00021 0.00015 2.11533 A49 2.09655 -0.00005 0.00002 -0.00024 -0.00021 2.09634 A50 2.07146 0.00005 0.00003 0.00002 0.00006 2.07151 A51 2.11046 -0.00003 -0.00002 -0.00001 -0.00003 2.11043 A52 2.09785 0.00004 0.00005 -0.00003 0.00002 2.09787 A53 2.07474 -0.00001 -0.00003 0.00004 0.00001 2.07475 A54 2.09187 -0.00004 -0.00006 0.00014 0.00007 2.09194 A55 2.09835 -0.00002 -0.00005 0.00011 0.00006 2.09841 A56 2.09293 0.00005 0.00012 -0.00024 -0.00013 2.09281 A57 2.09569 -0.00006 -0.00005 0.00001 -0.00003 2.09565 A58 2.09707 -0.00002 -0.00008 0.00026 0.00017 2.09724 A59 2.09042 0.00008 0.00013 -0.00027 -0.00014 2.09028 A60 2.09202 -0.00004 -0.00010 0.00026 0.00016 2.09217 A61 2.09277 0.00005 0.00012 -0.00028 -0.00016 2.09261 A62 2.09840 0.00000 -0.00002 0.00002 0.00000 2.09840 A63 2.11012 -0.00002 0.00002 -0.00014 -0.00012 2.11000 A64 2.08351 0.00003 0.00005 -0.00009 -0.00004 2.08347 A65 2.08953 -0.00001 -0.00008 0.00024 0.00016 2.08969 A66 2.10491 -0.00008 -0.00004 -0.00016 -0.00020 2.10471 A67 2.13936 0.00011 0.00008 0.00009 0.00018 2.13953 A68 2.03886 -0.00003 -0.00004 0.00007 0.00003 2.03889 A69 2.09396 0.00002 -0.00001 0.00010 0.00009 2.09405 A70 2.09067 -0.00003 0.00005 -0.00030 -0.00025 2.09042 A71 2.09855 0.00001 -0.00004 0.00020 0.00016 2.09871 A72 2.06777 0.00003 -0.00008 0.00036 0.00028 2.06805 A73 2.07490 0.00002 0.00002 -0.00002 0.00000 2.07490 A74 2.14051 -0.00004 0.00006 -0.00034 -0.00028 2.14023 A75 2.06022 0.00004 -0.00004 0.00027 0.00022 2.06044 A76 2.10226 -0.00003 0.00009 -0.00046 -0.00036 2.10190 A77 2.12071 -0.00001 -0.00005 0.00019 0.00014 2.12084 A78 2.08098 -0.00001 0.00001 -0.00008 -0.00007 2.08091 A79 2.12032 0.00001 -0.00006 0.00024 0.00018 2.12050 A80 2.08189 0.00001 0.00005 -0.00016 -0.00011 2.08178 A81 2.08060 0.00005 0.00000 0.00018 0.00018 2.08078 A82 2.05073 -0.00008 -0.00002 -0.00016 -0.00018 2.05055 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.14001 0.00012 0.00001 0.00524 0.00525 3.14526 A85 3.14542 -0.00023 -0.00082 -0.00801 -0.00883 3.13659 D1 0.00366 -0.00012 -0.00077 -0.00360 -0.00438 -0.00071 D2 3.11476 -0.00006 -0.00049 -0.00048 -0.00097 3.11379 D3 0.00350 0.00013 0.00074 0.00374 0.00448 0.00798 D4 -3.11533 0.00005 0.00025 0.00181 0.00206 -3.11327 D5 1.27416 0.00004 0.00132 -0.00335 -0.00203 1.27213 D6 -0.82570 -0.00001 0.00148 -0.00435 -0.00287 -0.82857 D7 -2.92607 0.00003 0.00146 -0.00349 -0.00203 -2.92810 D8 0.00078 -0.00001 0.00005 -0.00054 -0.00049 0.00029 D9 3.12246 0.00001 -0.00006 0.00088 0.00082 3.12328 D10 -0.00151 0.00001 0.00000 0.00043 0.00043 -0.00108 D11 -3.13119 -0.00001 0.00031 -0.00123 -0.00093 -3.13212 D12 -3.12099 -0.00001 0.00012 -0.00115 -0.00102 -3.12202 D13 0.03251 -0.00003 0.00043 -0.00281 -0.00238 0.03013 D14 -1.54350 0.00001 0.00045 0.00030 0.00074 -1.54275 D15 2.59514 0.00002 0.00014 0.00106 0.00119 2.59634 D16 0.55837 0.00001 0.00021 0.00090 0.00111 0.55948 D17 1.57375 0.00003 0.00032 0.00202 0.00234 1.57610 D18 -0.57079 0.00004 0.00001 0.00278 0.00279 -0.56800 D19 -2.60756 0.00003 0.00008 0.00262 0.00271 -2.60486 D20 0.00018 0.00000 -0.00009 0.00050 0.00041 0.00059 D21 3.13415 0.00000 0.00002 0.00000 0.00002 3.13417 D22 -0.00105 0.00000 0.00010 -0.00026 -0.00016 -0.00121 D23 -3.13488 0.00001 -0.00002 0.00025 0.00024 -3.13464 D24 0.00149 -0.00001 -0.00006 -0.00011 -0.00017 0.00132 D25 3.13067 0.00001 -0.00037 0.00162 0.00125 3.13192 D26 -0.00979 0.00008 0.00059 0.00242 0.00301 -0.00679 D27 -3.12044 0.00002 0.00030 -0.00077 -0.00047 -3.12091 D28 0.01272 0.00002 0.00000 0.00057 0.00057 0.01329 D29 -3.14017 -0.00001 -0.00015 -0.00092 -0.00107 -3.14124 D30 0.93789 0.00001 -0.00080 0.00386 0.00306 0.94095 D31 3.04895 -0.00005 -0.00094 0.00393 0.00299 3.05193 D32 -1.11549 0.00003 -0.00084 0.00440 0.00357 -1.11192 D33 3.06370 0.00004 -0.00053 0.00347 0.00294 3.06663 D34 -1.10843 -0.00001 -0.00067 0.00353 0.00286 -1.10557 D35 1.01033 0.00006 -0.00057 0.00401 0.00344 1.01377 D36 -1.13283 0.00001 -0.00060 0.00322 0.00262 -1.13021 D37 0.97823 -0.00005 -0.00074 0.00328 0.00255 0.98078 D38 3.09698 0.00002 -0.00063 0.00376 0.00313 3.10011 D39 -1.06418 0.00000 -0.00074 0.00291 0.00217 -1.06200 D40 1.07156 0.00007 -0.00067 0.00264 0.00197 1.07354 D41 3.13514 0.00005 -0.00079 0.00329 0.00250 3.13764 D42 3.11315 -0.00003 -0.00047 0.00190 0.00144 3.11459 D43 -1.03429 0.00004 -0.00040 0.00164 0.00124 -1.03306 D44 1.02928 0.00002 -0.00052 0.00229 0.00177 1.03105 D45 1.00075 -0.00008 -0.00069 0.00151 0.00081 1.00156 D46 3.13649 -0.00002 -0.00062 0.00124 0.00061 3.13710 D47 -1.08312 -0.00004 -0.00075 0.00189 0.00114 -1.08198 D48 -0.00668 -0.00006 -0.00136 -0.00136 -0.00273 -0.00941 D49 -3.13519 -0.00008 -0.00174 -0.00174 -0.00348 -3.13867 D50 2.07444 -0.00003 -0.00149 -0.00093 -0.00241 2.07202 D51 -1.05407 -0.00006 -0.00186 -0.00131 -0.00317 -1.05724 D52 -2.10400 0.00007 -0.00139 0.00000 -0.00139 -2.10539 D53 1.05068 0.00004 -0.00177 -0.00038 -0.00215 1.04853 D54 1.00924 -0.00003 0.00015 0.00089 0.00104 1.01028 D55 3.10324 -0.00003 0.00014 0.00089 0.00103 3.10426 D56 -1.09136 -0.00003 0.00003 0.00135 0.00138 -1.08997 D57 -1.14095 0.00004 0.00018 0.00127 0.00145 -1.13950 D58 0.95305 0.00004 0.00017 0.00127 0.00144 0.95449 D59 3.04164 0.00004 0.00006 0.00174 0.00179 3.04344 D60 3.08272 0.00000 0.00023 0.00073 0.00096 3.08368 D61 -1.10646 0.00000 0.00022 0.00072 0.00094 -1.10552 D62 0.98213 0.00000 0.00011 0.00119 0.00130 0.98343 D63 2.36522 0.00001 0.00081 -0.00567 -0.00487 2.36036 D64 -0.81007 0.00008 0.00112 -0.00222 -0.00110 -0.81117 D65 -1.75835 -0.00007 0.00088 -0.00649 -0.00561 -1.76396 D66 1.34954 0.00000 0.00119 -0.00303 -0.00185 1.34770 D67 0.30681 -0.00004 0.00086 -0.00626 -0.00540 0.30141 D68 -2.86848 0.00003 0.00117 -0.00280 -0.00163 -2.87011 D69 -0.00969 -0.00011 -0.00059 -0.00327 -0.00386 -0.01355 D70 -3.13908 -0.00008 -0.00043 -0.00166 -0.00209 -3.14116 D71 3.10674 -0.00002 -0.00005 -0.00112 -0.00117 3.10557 D72 -0.02264 0.00001 0.00011 0.00049 0.00060 -0.02205 D73 2.87777 0.00003 -0.00002 0.00205 0.00203 2.87980 D74 -0.26546 0.00003 0.00001 0.00179 0.00180 -0.26366 D75 -0.27667 -0.00001 -0.00018 0.00036 0.00017 -0.27649 D76 2.86329 -0.00001 -0.00016 0.00010 -0.00006 2.86323 D77 3.13054 0.00000 0.00008 -0.00031 -0.00024 3.13031 D78 -0.02881 0.00000 0.00014 -0.00048 -0.00034 -0.02915 D79 -0.00944 0.00000 0.00005 -0.00006 -0.00001 -0.00944 D80 3.11440 0.00001 0.00012 -0.00023 -0.00011 3.11429 D81 -3.13361 0.00000 -0.00007 0.00033 0.00026 -3.13335 D82 -0.00067 0.00000 -0.00016 0.00061 0.00045 -0.00023 D83 0.00639 0.00000 -0.00005 0.00008 0.00003 0.00642 D84 3.13933 0.00000 -0.00014 0.00036 0.00022 3.13954 D85 0.00618 -0.00001 -0.00001 -0.00018 -0.00020 0.00598 D86 3.13858 0.00000 0.00001 0.00003 0.00004 3.13862 D87 -3.11789 -0.00001 -0.00008 -0.00001 -0.00009 -3.11798 D88 0.01451 0.00000 -0.00005 0.00020 0.00015 0.01466 D89 3.13834 0.00002 -0.00004 0.00076 0.00072 3.13906 D90 0.00024 0.00001 -0.00003 0.00040 0.00037 0.00062 D91 0.00592 0.00001 -0.00006 0.00054 0.00048 0.00640 D92 -3.13218 0.00000 -0.00006 0.00019 0.00014 -3.13205 D93 -3.14133 -0.00002 0.00004 -0.00073 -0.00069 3.14116 D94 0.00367 -0.00001 0.00009 -0.00063 -0.00054 0.00313 D95 -0.00324 -0.00001 0.00003 -0.00038 -0.00035 -0.00359 D96 -3.14142 0.00000 0.00008 -0.00028 -0.00020 3.14157 D97 -0.00014 0.00000 0.00001 0.00014 0.00015 0.00000 D98 -3.13305 0.00001 0.00010 -0.00014 -0.00004 -3.13309 D99 3.13802 0.00000 -0.00004 0.00003 -0.00001 3.13802 D100 0.00512 0.00000 0.00005 -0.00025 -0.00019 0.00493 D101 -3.12958 -0.00001 -0.00009 -0.00035 -0.00044 -3.13002 D102 0.01269 -0.00001 0.00000 -0.00094 -0.00093 0.01176 D103 -0.00034 0.00002 0.00027 0.00001 0.00027 -0.00007 D104 -3.14126 0.00001 0.00036 -0.00057 -0.00022 -3.14147 D105 -0.00968 0.00001 0.00007 0.00018 0.00025 -0.00943 D106 3.13035 0.00000 0.00012 0.00014 0.00026 3.13062 D107 -3.13865 -0.00002 -0.00029 -0.00019 -0.00048 -3.13913 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00046 0.00091 D109 3.14092 -0.00001 -0.00011 0.00008 -0.00004 3.14088 D110 -0.00090 0.00000 -0.00014 0.00030 0.00016 -0.00074 D111 -0.00135 0.00000 -0.00020 0.00066 0.00046 -0.00089 D112 3.14001 0.00000 -0.00022 0.00088 0.00066 3.14067 D113 -3.14070 -0.00001 -0.00007 -0.00016 -0.00023 -3.14092 D114 0.00058 0.00000 0.00003 0.00001 0.00004 0.00061 D115 0.00112 -0.00001 -0.00004 -0.00038 -0.00042 0.00070 D116 -3.14079 0.00000 0.00005 -0.00021 -0.00016 -3.14095 D117 -0.00010 0.00001 0.00008 0.00016 0.00024 0.00013 D118 -3.14110 0.00001 0.00009 0.00025 0.00034 -3.14076 D119 -3.14137 0.00000 -0.00002 -0.00001 -0.00003 -3.14140 D120 0.00082 0.00000 -0.00001 0.00008 0.00007 0.00089 D121 3.13889 0.00001 0.00011 0.00011 0.00022 3.13911 D122 -0.00117 0.00001 0.00007 0.00014 0.00021 -0.00096 D123 -0.00329 0.00000 0.00010 0.00002 0.00012 -0.00317 D124 3.13984 0.00001 0.00006 0.00005 0.00011 3.13995 Item Value Threshold Converged? Maximum Force 0.000282 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.020331 0.000006 NO RMS Displacement 0.003579 0.000004 NO Predicted change in Energy=-4.372282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979145 7.976572 6.707145 2 9 0 -1.993507 10.822628 2.784810 3 9 0 2.388836 9.342158 -0.082321 4 8 0 1.103632 8.427954 4.469521 5 7 0 1.120456 11.245135 5.078210 6 7 0 2.160609 10.972509 5.914063 7 7 0 2.667230 12.722063 4.559182 8 7 0 -0.490987 7.370011 6.504736 9 7 0 3.763309 4.170592 12.005561 10 6 0 3.056274 11.883000 5.561127 11 6 0 1.445505 12.287361 4.282891 12 6 0 -0.096633 10.449520 5.110422 13 6 0 -0.043029 9.200203 4.172975 14 6 0 -1.347259 8.339713 4.379708 15 6 0 -1.372342 7.107610 3.450994 16 6 0 -1.472240 7.888810 5.816410 17 6 0 -2.192348 7.264343 8.069241 18 6 0 -0.871039 7.015640 7.790021 19 6 0 2.975173 4.651279 11.296178 20 6 0 0.117805 6.414958 8.702668 21 6 0 -0.124708 6.329320 10.085716 22 6 0 0.804906 5.750421 10.938188 23 6 0 2.011391 5.246732 10.420279 24 6 0 2.268844 5.333427 9.041600 25 6 0 1.329566 5.911708 8.197450 26 6 0 0.079319 9.647756 2.713067 27 6 0 1.193749 9.285178 1.947956 28 6 0 1.298303 9.709537 0.629401 29 6 0 0.329893 10.493468 0.016126 30 6 0 -0.786490 10.862778 0.765876 31 6 0 -0.888549 10.438492 2.083547 32 1 0 4.019973 11.948198 6.048013 33 1 0 0.773005 12.692717 3.540505 34 1 0 0.928947 7.985181 5.324750 35 1 0 -2.205385 8.973817 4.144516 36 1 0 -2.743377 7.056186 8.974320 37 1 0 -1.040008 6.732550 10.505072 38 1 0 0.607677 5.692763 12.002878 39 1 0 3.198556 4.945708 8.639887 40 1 0 1.527001 5.970207 7.133797 41 1 0 1.971080 8.674417 2.387076 42 1 0 0.447517 10.804101 -1.015517 43 1 0 -1.576308 11.472951 0.342712 44 1 0 -0.935580 11.091232 4.839152 45 1 0 -0.226054 10.125302 6.143239 46 1 0 -0.492541 6.483585 3.623189 47 1 0 -2.267106 6.509094 3.641095 48 1 0 -1.383286 7.414129 2.402524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945324 0.000000 3 F 8.762242 5.442164 0.000000 4 O 4.677583 4.262040 4.817341 0.000000 5 N 5.490324 3.890368 5.644572 2.882237 0.000000 6 N 6.001807 5.203015 6.218259 3.111055 1.361944 7 N 7.682121 5.336546 5.748462 4.570804 2.200732 8 N 2.569010 5.293012 7.454667 2.793592 4.432641 9 N 9.381864 12.744126 13.219347 9.054883 10.248024 10 C 7.280098 5.859404 6.224938 4.116036 2.094630 11 C 6.636071 4.026971 5.349688 3.879011 1.350713 12 C 4.119935 3.024204 5.862455 2.436826 1.454423 13 C 4.066949 2.891994 4.903229 1.413909 2.520891 14 C 2.865639 3.020961 5.905337 2.454123 3.875435 15 C 3.733555 3.825050 5.623520 2.985156 5.097155 16 C 1.752676 4.250836 7.198274 2.956333 4.304872 17 C 1.726739 6.373864 9.578753 5.017516 5.980605 18 C 2.557366 6.387898 8.832510 4.113354 5.404498 19 C 8.220140 11.628272 12.321460 8.023041 9.251056 20 C 4.001481 7.675040 9.534260 4.789942 6.121488 21 C 4.719745 8.774135 10.898810 6.120027 7.126765 22 C 6.097255 10.001798 11.698761 7.007287 8.039327 23 C 6.792999 10.267921 11.279165 6.808503 8.081602 24 C 6.322759 9.351277 9.966456 5.642493 7.209407 25 C 5.004964 8.028488 9.024669 4.503332 6.182138 26 C 5.300917 2.383711 3.638880 2.371132 3.038008 27 C 6.463387 3.636300 2.356587 2.664816 3.693954 28 C 7.631428 4.089104 1.353062 4.053007 4.709734 29 C 7.877451 3.629344 2.361028 4.969683 5.178290 30 C 6.959641 2.352572 3.621383 4.818497 4.730631 31 C 5.639974 1.363914 4.078502 3.701881 3.695238 32 H 8.074399 6.933783 6.858065 4.836197 3.137199 33 H 6.807956 3.423726 5.192497 4.377281 2.140270 34 H 4.145392 4.800327 5.762731 0.978764 3.274867 35 H 2.856619 2.304733 6.253694 3.369449 4.134233 36 H 2.458207 7.284122 10.657768 6.080662 6.903345 37 H 4.442081 8.788648 11.430656 6.625516 7.381182 38 H 6.791602 10.865287 12.749221 8.029864 8.890602 39 H 7.147421 9.786605 9.801088 5.822946 7.529065 40 H 4.951048 7.406325 8.011564 3.649401 5.675876 41 H 6.607171 4.526693 2.591972 2.269314 3.817637 42 H 8.909346 4.516793 2.603239 6.013502 6.146614 43 H 7.395852 2.561409 4.521426 5.786591 5.454299 44 H 4.167332 2.326302 6.191276 3.374620 2.075601 45 H 3.537589 3.858653 6.797688 2.729540 2.049732 46 H 4.233556 4.667233 5.495869 2.654170 5.233660 47 H 3.472918 4.406207 6.600596 3.966131 5.997580 48 H 4.625243 3.483730 4.911278 3.388964 5.301380 6 7 8 9 10 6 N 0.000000 7 N 2.270089 0.000000 8 N 4.511968 6.511834 0.000000 9 N 9.270441 11.391997 7.654697 0.000000 10 C 1.325056 1.363553 5.817262 10.075309 0.000000 11 C 2.213804 1.325865 5.732969 11.440882 2.095704 12 C 2.452447 3.620395 3.403381 10.092919 3.492682 13 C 3.320915 4.460736 2.997896 10.056569 4.327822 14 C 4.646611 5.945867 2.487823 10.082316 5.774231 15 C 5.786700 7.004878 3.189197 10.401038 6.846142 16 C 4.766165 6.486615 1.306063 8.918615 6.043688 17 C 6.110934 8.106955 2.313757 7.780472 7.427695 18 C 5.326061 7.451237 1.386354 6.880570 6.639499 19 C 8.341980 10.517581 6.508739 1.164234 9.230123 20 C 5.720196 7.965402 2.472582 5.407030 6.957253 21 C 6.647147 8.899700 3.747081 4.843819 7.837979 22 C 7.372243 9.631395 4.894682 3.519558 8.461085 23 C 7.287852 9.521721 5.108981 2.596230 8.291151 24 C 6.449222 8.651169 4.266148 3.517197 7.458596 25 C 5.613930 7.836280 2.882073 4.843170 6.751893 26 C 4.041425 4.422307 4.459835 11.398313 4.687220 27 C 4.417228 4.560902 5.222111 11.572253 4.824177 28 C 5.501483 5.137359 6.572252 12.890817 5.668891 29 C 6.194083 5.573971 7.247888 13.982619 6.333324 30 C 5.933065 5.456583 6.724675 13.849785 6.229135 31 C 4.924976 4.897656 5.396346 12.624290 5.453604 32 H 2.104079 2.155319 6.443381 9.800479 1.081677 33 H 3.243198 2.150966 6.222181 12.378437 3.154659 34 H 3.284571 5.103506 1.946026 8.198654 4.446840 35 H 5.117418 6.161467 3.328962 10.976898 6.176989 36 H 6.982252 8.992791 3.357170 7.736409 8.281544 37 H 7.021294 9.217998 4.087844 5.646853 8.230993 38 H 8.207374 10.443248 5.852332 3.503572 9.263413 39 H 6.695505 8.798077 4.903962 3.499644 7.591115 40 H 5.187701 7.315485 2.535240 5.654535 6.306591 41 H 4.213880 4.646086 4.971757 10.770875 4.641902 42 H 7.140176 6.299443 8.320334 14.984871 7.156946 43 H 6.727179 6.111180 7.482150 14.760013 6.990051 44 H 3.279621 3.964624 4.101136 11.015090 4.133164 45 H 2.542920 4.198036 2.791505 9.259611 3.768559 46 H 5.695414 7.055413 3.014807 9.681237 6.745619 47 H 6.685291 7.986962 3.477962 10.573494 7.804087 48 H 6.127982 7.016554 4.198367 11.367773 7.046792 11 12 13 14 15 11 C 0.000000 12 C 2.537845 0.000000 13 C 3.429046 1.562841 0.000000 14 C 4.836613 2.559159 1.576134 0.000000 15 C 5.955009 3.943285 2.582107 1.543119 0.000000 16 C 5.496560 2.991312 2.542298 1.510975 2.493080 17 C 7.266438 4.826177 4.852630 3.934876 4.693100 18 C 6.742209 4.423967 4.305920 3.689199 4.368858 19 C 10.480259 9.017714 8.974535 8.951285 9.299536 20 C 7.468757 5.406284 5.319923 4.953693 5.502762 21 C 8.463840 6.459906 6.573367 6.172101 6.795724 22 C 9.350665 7.540369 7.641211 7.372238 7.914572 23 C 9.357255 7.727053 7.673290 7.572024 7.967650 24 C 8.466428 6.871976 6.633266 6.621721 6.903682 25 C 7.482391 5.670584 5.375371 5.256971 5.591004 26 C 3.361298 2.533988 1.531863 2.554172 3.017316 27 C 3.811614 3.608596 2.547067 3.641984 3.685885 28 C 4.473794 4.751102 3.823023 4.789595 4.675869 29 C 4.761085 5.112309 4.369324 5.147072 5.114680 30 C 4.402344 4.418344 3.863316 4.442984 4.653426 31 C 3.701789 3.128774 2.571765 3.144463 3.633008 32 H 3.139837 4.480130 5.251212 6.679191 7.697588 33 H 1.080605 2.872776 3.641920 4.914105 5.983640 34 H 4.456574 2.677819 1.935872 2.489962 3.094677 35 H 4.932313 2.749092 2.174361 1.092604 2.158162 36 H 8.180552 5.783570 5.911143 4.970618 5.691179 37 H 8.703403 6.618766 6.868677 6.340146 7.071855 38 H 10.187683 8.404091 8.604240 8.303062 8.891400 39 H 8.715301 7.321704 6.968637 7.094563 7.245105 40 H 6.931143 5.176338 4.654496 4.632594 4.823164 41 H 4.113844 3.852667 2.742721 3.885097 3.842561 42 H 5.591884 6.160272 5.452850 6.197006 6.076648 43 H 5.031861 5.095871 4.710333 5.115367 5.362762 44 H 2.722080 1.090510 2.194637 2.819827 4.241107 45 H 3.305980 1.090220 2.184319 2.748721 4.203406 46 H 6.154270 4.254085 2.807906 2.179007 1.092294 47 H 6.898098 4.732529 3.531499 2.177805 1.093144 48 H 5.940221 4.266355 2.849710 2.183406 1.092411 16 17 18 19 20 16 C 0.000000 17 C 2.446173 0.000000 18 C 2.240315 1.373199 0.000000 19 C 7.764596 6.629064 5.716352 0.000000 20 C 3.609844 2.541553 1.473620 4.242806 0.000000 21 C 4.740762 3.035716 2.509633 3.726970 1.406758 22 C 5.999226 4.416599 3.784247 2.458928 2.431309 23 C 6.349163 5.222025 4.284354 1.432006 2.810801 24 C 5.561253 4.957433 3.775599 2.459136 2.431368 25 C 4.174733 3.774908 2.495461 3.728112 1.406012 26 C 3.889983 6.287268 5.797127 10.345074 6.806452 27 C 4.901253 7.281453 6.598779 10.584694 7.417679 28 C 6.155974 8.574079 7.952207 11.923841 8.799174 29 C 6.608723 9.035575 8.600638 12.975679 9.598710 30 C 5.901071 8.262222 8.009135 12.791407 9.142950 31 C 4.558053 6.899540 6.654328 11.545248 7.811168 32 H 6.833497 8.038457 7.161475 9.048749 7.272610 33 H 5.770476 7.666160 7.279456 11.387042 8.153985 34 H 2.452900 4.218332 3.202737 7.138620 3.812333 35 H 2.123669 4.280881 4.347947 9.832028 5.720290 36 H 3.504490 1.079875 2.215820 6.623928 2.944713 37 H 4.848433 2.746627 2.734993 4.591211 2.165653 38 H 6.886295 5.077746 4.656690 2.681259 3.413638 39 H 6.200823 5.896062 4.644189 2.681878 3.413746 40 H 3.796313 4.047641 2.697064 4.600238 2.155225 41 H 4.922800 7.183971 6.326215 9.826797 6.958914 42 H 7.672002 10.101069 9.676184 13.993716 10.668477 43 H 6.543567 8.819928 8.707895 13.683187 9.916762 44 H 3.390950 5.163140 5.032121 9.922710 6.156615 45 H 2.581025 3.969997 3.577414 8.171020 4.520572 46 H 2.782927 4.823516 4.217681 8.617259 5.116477 47 H 2.695817 4.492714 4.406721 9.462202 5.596087 48 H 3.447876 5.726142 5.426446 10.282343 6.553124 21 22 23 24 25 21 C 0.000000 22 C 1.387809 0.000000 23 C 2.418025 1.406249 0.000000 24 C 2.794829 2.431880 1.405188 0.000000 25 C 2.419682 2.795161 2.418273 1.388971 0.000000 26 C 8.087620 9.130625 9.083118 7.966040 6.752750 27 C 8.757772 9.667987 9.421138 8.190968 7.103163 28 C 10.142618 11.053918 10.783617 9.531913 8.467576 29 C 10.906119 11.916944 11.772938 10.575667 9.430055 30 C 10.385067 11.495419 11.514148 10.411359 9.177096 31 C 9.027927 10.161224 10.240367 9.189414 7.924117 32 H 8.065557 8.524254 8.249895 7.468816 6.949647 33 H 9.172704 10.145058 10.213108 9.309067 8.244937 34 H 5.149647 6.043197 5.885168 4.758371 3.565416 35 H 6.827916 8.099760 8.429564 7.566544 6.188591 36 H 2.936148 4.260530 5.288926 5.300451 4.301421 37 H 1.084541 2.134450 3.394979 3.879149 3.407900 38 H 2.148745 1.084338 2.161938 3.414347 3.879477 39 H 3.879290 3.414573 2.160965 1.084465 2.149891 40 H 3.401607 3.878546 3.399855 2.143719 1.083403 41 H 8.316300 9.112147 8.734013 7.452084 6.465643 42 H 11.982841 12.983007 12.810444 11.592718 10.468633 43 H 11.112614 12.275245 12.377186 11.320318 10.053280 44 H 7.131602 8.291670 8.601848 7.815447 6.575448 45 H 5.473835 6.572214 6.862920 6.130830 4.939040 46 H 6.474824 7.465260 7.348463 6.189288 4.956912 47 H 6.793772 7.953642 8.115197 7.149999 5.835520 48 H 7.860805 8.967366 8.972504 7.857779 6.572518 26 27 28 29 30 26 C 0.000000 27 C 1.399575 0.000000 28 C 2.414829 1.389100 0.000000 29 C 2.837517 2.436838 1.388695 0.000000 30 C 2.453050 2.794187 2.386410 1.394570 0.000000 31 C 1.399402 2.384215 2.725479 2.400385 1.388053 32 H 5.651784 5.647096 6.463780 7.219183 7.223656 33 H 3.230734 3.784780 4.201170 4.177834 3.671412 34 H 3.210438 3.628064 5.015588 5.901852 5.657439 35 H 2.779049 4.059056 5.017284 5.077457 4.122699 36 H 7.340786 8.356983 9.644331 10.075174 9.257327 37 H 8.394442 9.204880 10.576342 11.226714 10.581823 38 H 10.110476 10.693474 12.081697 12.915346 12.447609 39 H 8.183282 8.223880 9.511725 10.647823 10.625082 40 H 5.929840 6.163849 7.506134 8.517875 8.357027 41 H 2.152305 1.081712 2.147911 3.409376 3.875746 42 H 3.921102 3.412647 2.151201 1.083797 2.167850 43 H 3.419213 3.877676 3.384555 2.167867 1.084062 44 H 2.762948 4.019314 4.961987 5.021984 4.082401 45 H 3.476692 4.507999 5.735759 6.163290 5.456555 46 H 3.341754 3.674085 4.751489 5.455864 5.237172 47 H 4.027176 4.748777 5.659088 5.979969 5.423437 48 H 2.687888 3.216919 3.950162 4.255844 3.863672 31 32 33 34 35 31 C 0.000000 32 H 6.487665 0.000000 33 H 3.156742 4.169498 0.000000 34 H 4.452800 5.077702 5.036739 0.000000 35 H 2.850776 7.157187 4.802692 3.492046 0.000000 36 H 7.897034 8.845223 8.582644 5.260073 5.224342 37 H 9.202121 8.524773 9.344292 5.681690 6.843833 38 H 11.097467 9.286261 10.983554 7.067941 8.968416 39 H 9.479489 7.511818 9.586613 5.037823 8.101642 40 H 7.162784 6.567359 7.659791 2.773164 5.646961 41 H 3.373658 5.321472 4.348853 3.192336 4.541045 42 H 3.394545 7.997804 4.942686 6.955362 6.083894 43 H 2.138603 8.005916 4.151262 6.577350 4.592943 44 H 2.832251 5.172354 2.677779 3.655108 2.564833 45 H 4.125299 4.621771 3.789982 2.565944 3.039500 46 H 4.262465 7.490297 6.337331 2.677822 3.067062 47 H 4.445958 8.654738 6.891269 3.902344 2.516367 48 H 3.081117 7.939936 5.814472 3.769871 2.478509 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.718119 2.457529 0.000000 39 H 6.314470 4.963582 4.310505 0.000000 40 H 4.775249 4.305368 4.962870 2.472247 0.000000 41 H 8.260542 8.873519 10.159368 7.382927 5.480995 42 H 11.136674 12.309111 13.986781 11.623933 9.536411 43 H 9.765988 11.226423 13.196205 11.586515 9.275211 44 H 6.053870 7.149241 9.101872 8.324911 6.128180 45 H 4.875593 5.585594 7.394449 6.692489 4.617274 46 H 5.833416 6.908112 8.488525 6.415335 4.082459 47 H 5.382327 6.976380 8.879763 7.570044 5.185038 48 H 6.720601 8.138407 9.954588 8.123489 5.739305 41 42 43 44 45 41 H 0.000000 42 H 4.293535 0.000000 43 H 4.959353 2.527452 0.000000 44 H 4.505812 6.022670 4.557874 0.000000 45 H 4.587072 7.222344 6.106182 1.771183 0.000000 46 H 3.520958 6.408444 6.068760 4.785943 4.436639 47 H 4.921728 6.892046 5.999700 4.919786 4.848049 48 H 3.583341 5.150413 4.555669 4.433811 4.762624 46 47 48 46 H 0.000000 47 H 1.774838 0.000000 48 H 1.774644 1.770390 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): 0.2268595 0.0712698 0.0648190 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 3103.2404510336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.005368 0.000790 0.000062 Rot= 1.000000 0.000002 -0.000068 0.000121 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3301 3037. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2957 921. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44408733 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018421 -0.000169969 -0.000014506 2 9 0.000076073 0.000016595 -0.000006049 3 9 0.000064685 -0.000025124 -0.000022804 4 8 0.000073557 -0.000133272 0.000313286 5 7 0.000221792 0.000083865 0.000000971 6 7 0.000010779 -0.000082653 0.000011166 7 7 0.000068370 0.000094454 -0.000083406 8 7 0.000123894 -0.000061494 -0.000036583 9 7 -0.000063218 -0.000223996 0.000194881 10 6 -0.000052488 -0.000027489 0.000062467 11 6 -0.000069323 0.000049899 -0.000054153 12 6 -0.000121518 0.000045353 0.000026750 13 6 0.000004902 -0.000011205 -0.000026399 14 6 -0.000184949 -0.000038740 -0.000030787 15 6 0.000019487 -0.000038988 -0.000043234 16 6 -0.000047792 0.000232749 0.000035310 17 6 0.000015632 0.000133993 0.000080230 18 6 -0.000071775 -0.000054850 -0.000054399 19 6 0.000177361 0.000402207 -0.000381994 20 6 -0.000055714 -0.000007142 0.000004049 21 6 -0.000085112 0.000055543 0.000117051 22 6 -0.000085961 -0.000005378 0.000115716 23 6 -0.000171085 -0.000121196 0.000118557 24 6 0.000153537 -0.000077714 -0.000106298 25 6 0.000136599 -0.000012830 -0.000032799 26 6 -0.000042278 0.000069965 -0.000004567 27 6 0.000005270 0.000032782 -0.000002332 28 6 -0.000030468 0.000009353 0.000028904 29 6 -0.000075270 0.000037913 0.000014710 30 6 -0.000026480 0.000038786 -0.000056564 31 6 -0.000013868 -0.000048946 -0.000028130 32 1 -0.000041219 -0.000017623 -0.000016983 33 1 0.000025056 -0.000035903 0.000071911 34 1 0.000015428 0.000029119 -0.000180366 35 1 0.000050191 -0.000111854 0.000064438 36 1 0.000014452 0.000035291 -0.000037597 37 1 0.000067841 -0.000042803 -0.000011641 38 1 -0.000033756 0.000013654 -0.000052770 39 1 -0.000041335 0.000006813 -0.000020475 40 1 0.000009218 -0.000029444 0.000058099 41 1 -0.000021315 -0.000012366 -0.000027287 42 1 -0.000014815 -0.000004740 0.000026369 43 1 0.000049853 -0.000024856 0.000007524 44 1 0.000027144 -0.000079296 0.000027423 45 1 -0.000040538 0.000027234 -0.000085365 46 1 -0.000057757 0.000020052 -0.000011137 47 1 0.000072289 0.000077922 -0.000017041 48 1 -0.000016952 -0.000013677 0.000065857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402207 RMS 0.000090742 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 0.000351903 RMS 0.000054229 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.67D-07 DEPred=-4.37D-06 R= 8.39D-02 Trust test= 8.39D-02 RLast= 2.26D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00393 0.00676 0.00887 Eigenvalues --- 0.00941 0.01087 0.01144 0.01503 0.01509 Eigenvalues --- 0.01646 0.01723 0.01738 0.01885 0.02004 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02129 0.02129 0.02147 0.02152 0.02161 Eigenvalues --- 0.02164 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02300 0.02385 0.02440 Eigenvalues --- 0.02505 0.02926 0.04297 0.04443 0.04590 Eigenvalues --- 0.05035 0.05399 0.05522 0.05570 0.05879 Eigenvalues --- 0.06359 0.07034 0.07885 0.09646 0.12723 Eigenvalues --- 0.15648 0.15968 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16075 0.16504 0.17843 Eigenvalues --- 0.18387 0.19071 0.20525 0.21961 0.22048 Eigenvalues --- 0.22347 0.22720 0.22918 0.23347 0.23676 Eigenvalues --- 0.23825 0.24261 0.24567 0.24806 0.24995 Eigenvalues --- 0.24999 0.25005 0.25047 0.25132 0.25560 Eigenvalues --- 0.26581 0.26663 0.28240 0.28677 0.29014 Eigenvalues --- 0.29684 0.31770 0.32158 0.34250 0.34350 Eigenvalues --- 0.34502 0.34640 0.34789 0.34981 0.35079 Eigenvalues --- 0.35354 0.35375 0.35392 0.35451 0.35464 Eigenvalues --- 0.35612 0.35654 0.35791 0.35927 0.36168 Eigenvalues --- 0.36434 0.38101 0.40685 0.41142 0.41863 Eigenvalues --- 0.42321 0.42468 0.43413 0.44767 0.45397 Eigenvalues --- 0.45832 0.46081 0.46249 0.46399 0.46536 Eigenvalues --- 0.47241 0.47524 0.47938 0.49149 0.50624 Eigenvalues --- 0.51183 0.52676 0.53078 0.53979 0.58304 Eigenvalues --- 0.61494 0.63759 1.25587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.91848063D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51136 0.46274 0.03362 -0.00280 -0.00492 Iteration 1 RMS(Cart)= 0.00186923 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31208 -0.00001 -0.00006 -0.00014 -0.00020 3.31188 R2 3.26306 -0.00005 -0.00013 0.00010 -0.00003 3.26303 R3 2.57742 -0.00006 -0.00016 0.00016 -0.00001 2.57742 R4 2.55692 0.00007 0.00039 -0.00038 0.00001 2.55693 R5 2.67190 0.00016 0.00050 -0.00049 0.00001 2.67191 R6 1.84960 -0.00017 0.00003 -0.00012 -0.00009 1.84951 R7 2.57370 -0.00004 -0.00006 -0.00001 -0.00007 2.57364 R8 2.55248 0.00002 -0.00018 0.00024 0.00005 2.55253 R9 2.74846 0.00016 0.00033 -0.00017 0.00016 2.74863 R10 2.50399 -0.00001 0.00000 0.00001 0.00002 2.50401 R11 2.57674 0.00009 0.00005 -0.00001 0.00004 2.57678 R12 2.50552 0.00003 0.00020 -0.00021 -0.00001 2.50551 R13 2.46810 0.00008 0.00000 0.00013 0.00014 2.46824 R14 2.61983 0.00003 0.00002 -0.00001 0.00001 2.61984 R15 2.20008 0.00017 0.00006 -0.00001 0.00004 2.20013 R16 2.04407 -0.00005 -0.00003 -0.00002 -0.00005 2.04402 R17 2.04205 -0.00008 -0.00005 -0.00003 -0.00008 2.04196 R18 2.95334 0.00003 0.00000 0.00000 0.00001 2.95335 R19 2.06077 -0.00007 -0.00004 -0.00006 -0.00010 2.06067 R20 2.06022 -0.00008 -0.00006 -0.00003 -0.00009 2.06013 R21 2.97846 0.00009 -0.00013 0.00034 0.00021 2.97867 R22 2.89480 0.00009 -0.00001 0.00014 0.00013 2.89493 R23 2.91607 -0.00003 0.00000 -0.00004 -0.00003 2.91604 R24 2.85533 -0.00005 -0.00007 0.00002 -0.00005 2.85528 R25 2.06472 -0.00012 -0.00003 -0.00013 -0.00016 2.06456 R26 2.06414 -0.00006 0.00000 -0.00007 -0.00007 2.06406 R27 2.06574 -0.00011 -0.00004 -0.00009 -0.00013 2.06561 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59497 0.00000 0.00002 -0.00002 0.00000 2.59497 R30 2.04067 -0.00005 -0.00003 -0.00002 -0.00005 2.04062 R31 2.78474 0.00002 0.00000 0.00003 0.00003 2.78477 R32 2.70610 -0.00011 -0.00003 -0.00008 -0.00011 2.70599 R33 2.65839 0.00008 0.00002 0.00005 0.00007 2.65846 R34 2.65698 0.00014 -0.00002 0.00017 0.00015 2.65713 R35 2.62258 -0.00005 0.00008 -0.00016 -0.00008 2.62250 R36 2.04948 -0.00008 -0.00005 -0.00003 -0.00009 2.04940 R37 2.65743 0.00011 -0.00003 0.00015 0.00012 2.65754 R38 2.04910 -0.00005 -0.00006 0.00002 -0.00004 2.04906 R39 2.65542 0.00006 0.00001 0.00004 0.00006 2.65548 R40 2.62478 -0.00007 0.00007 -0.00015 -0.00009 2.62469 R41 2.04934 -0.00003 -0.00007 0.00005 -0.00002 2.04932 R42 2.04733 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64481 0.00000 0.00004 -0.00007 -0.00003 2.64478 R44 2.64449 -0.00001 -0.00003 0.00007 0.00004 2.64453 R45 2.62502 0.00000 -0.00009 0.00010 0.00002 2.62504 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62425 0.00004 -0.00006 0.00008 0.00002 2.62428 R48 2.63535 -0.00007 0.00002 -0.00009 -0.00007 2.63529 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04804 R50 2.62304 0.00001 0.00005 -0.00007 -0.00002 2.62302 R51 2.04858 -0.00005 -0.00003 -0.00003 -0.00006 2.04852 A1 1.55927 0.00000 -0.00011 0.00018 0.00008 1.55935 A2 1.86043 0.00002 0.00043 -0.00063 -0.00020 1.86023 A3 1.90925 0.00005 0.00023 -0.00017 0.00005 1.90931 A4 2.11298 -0.00005 -0.00018 0.00038 0.00020 2.11318 A5 2.26077 -0.00001 -0.00006 -0.00018 -0.00024 2.26053 A6 1.78772 -0.00005 -0.00031 0.00024 -0.00007 1.78765 A7 1.78675 -0.00008 -0.00033 0.00026 -0.00007 1.78668 A8 1.96511 -0.00007 -0.00004 -0.00007 -0.00011 1.96500 A9 2.01052 0.00007 0.00036 -0.00027 0.00009 2.01060 A10 2.12204 -0.00005 -0.00019 0.00009 -0.00010 2.12194 A11 2.15060 -0.00002 -0.00017 0.00019 0.00002 2.15061 A12 1.93054 0.00000 0.00005 -0.00005 0.00000 1.93054 A13 2.14624 -0.00003 0.00002 -0.00006 -0.00004 2.14620 A14 2.20636 0.00003 -0.00008 0.00012 0.00004 2.20640 A15 1.97719 0.00004 0.00020 -0.00003 0.00018 1.97737 A16 1.89269 0.00002 -0.00013 0.00023 0.00010 1.89280 A17 1.85772 0.00001 -0.00022 0.00039 0.00017 1.85789 A18 1.92578 -0.00002 0.00020 -0.00020 -0.00001 1.92578 A19 1.91197 -0.00003 -0.00017 -0.00008 -0.00025 1.91172 A20 1.89582 -0.00001 0.00011 -0.00031 -0.00020 1.89562 A21 1.91625 0.00000 -0.00034 0.00026 -0.00008 1.91616 A22 1.92344 -0.00006 0.00036 -0.00068 -0.00031 1.92313 A23 1.86992 0.00007 0.00038 -0.00023 0.00014 1.87006 A24 1.90643 0.00002 -0.00038 0.00049 0.00011 1.90653 A25 1.91861 -0.00006 0.00001 0.00008 0.00009 1.91870 A26 1.92901 0.00003 -0.00002 0.00007 0.00006 1.92906 A27 1.95026 -0.00001 0.00036 -0.00050 -0.00014 1.95012 A28 1.93487 -0.00010 0.00001 -0.00039 -0.00038 1.93450 A29 1.88055 0.00007 -0.00015 0.00052 0.00037 1.88092 A30 1.90990 0.00009 -0.00014 0.00033 0.00019 1.91009 A31 1.89766 -0.00004 0.00006 -0.00010 -0.00004 1.89762 A32 1.88904 -0.00002 -0.00016 0.00017 0.00001 1.88906 A33 1.92643 0.00003 0.00019 -0.00013 0.00006 1.92649 A34 1.92390 -0.00003 -0.00011 0.00001 -0.00009 1.92380 A35 1.93238 -0.00001 -0.00007 0.00010 0.00003 1.93242 A36 1.89555 0.00000 -0.00004 0.00004 0.00000 1.89555 A37 1.89618 0.00000 0.00008 -0.00006 0.00003 1.89621 A38 1.88845 0.00000 -0.00006 0.00003 -0.00003 1.88842 A39 1.98013 0.00003 0.00011 -0.00008 0.00003 1.98016 A40 2.14053 0.00002 -0.00025 0.00067 0.00042 2.14095 A41 2.16218 -0.00005 0.00010 -0.00055 -0.00045 2.16173 A42 1.93130 0.00001 0.00019 -0.00027 -0.00008 1.93122 A43 2.10382 -0.00002 -0.00021 0.00018 -0.00002 2.10380 A44 2.24785 0.00001 0.00000 0.00010 0.00010 2.24795 A45 1.98886 0.00003 -0.00013 0.00023 0.00009 1.98896 A46 2.08796 0.00002 0.00014 -0.00014 -0.00001 2.08795 A47 2.20628 -0.00005 0.00001 -0.00009 -0.00008 2.20620 A48 2.11533 -0.00005 -0.00008 0.00001 -0.00007 2.11526 A49 2.09634 0.00002 0.00011 -0.00013 -0.00002 2.09632 A50 2.07151 0.00003 -0.00003 0.00012 0.00009 2.07161 A51 2.11043 -0.00003 0.00001 -0.00008 -0.00006 2.11037 A52 2.09787 0.00004 -0.00001 0.00010 0.00010 2.09797 A53 2.07475 -0.00001 -0.00001 -0.00003 -0.00003 2.07472 A54 2.09194 -0.00004 -0.00004 -0.00003 -0.00008 2.09186 A55 2.09841 -0.00003 -0.00003 -0.00006 -0.00009 2.09832 A56 2.09281 0.00007 0.00007 0.00009 0.00017 2.09297 A57 2.09565 0.00002 0.00001 0.00001 0.00002 2.09568 A58 2.09724 -0.00013 -0.00009 -0.00012 -0.00021 2.09703 A59 2.09028 0.00010 0.00008 0.00011 0.00019 2.09047 A60 2.09217 -0.00008 -0.00009 -0.00006 -0.00014 2.09203 A61 2.09261 0.00007 0.00009 0.00006 0.00015 2.09276 A62 2.09840 0.00001 0.00000 -0.00001 -0.00001 2.09839 A63 2.11000 0.00001 0.00006 -0.00006 0.00000 2.11000 A64 2.08347 0.00002 0.00002 0.00006 0.00008 2.08355 A65 2.08969 -0.00004 -0.00009 0.00000 -0.00008 2.08961 A66 2.10471 0.00005 0.00008 -0.00009 -0.00001 2.10470 A67 2.13953 -0.00001 -0.00006 0.00014 0.00008 2.13961 A68 2.03889 -0.00004 -0.00002 -0.00005 -0.00007 2.03882 A69 2.09405 0.00001 -0.00005 0.00007 0.00002 2.09407 A70 2.09042 0.00001 0.00013 -0.00016 -0.00002 2.09040 A71 2.09871 -0.00002 -0.00008 0.00009 0.00001 2.09872 A72 2.06805 -0.00002 -0.00015 0.00013 -0.00002 2.06803 A73 2.07490 0.00002 0.00000 0.00003 0.00003 2.07493 A74 2.14023 0.00000 0.00015 -0.00016 -0.00001 2.14022 A75 2.06044 0.00001 -0.00012 0.00015 0.00003 2.06047 A76 2.10190 0.00001 0.00019 -0.00019 0.00000 2.10190 A77 2.12084 -0.00001 -0.00008 0.00005 -0.00003 2.12082 A78 2.08091 -0.00002 0.00004 -0.00009 -0.00005 2.08086 A79 2.12050 -0.00001 -0.00010 0.00008 -0.00002 2.12048 A80 2.08178 0.00003 0.00006 0.00001 0.00007 2.08185 A81 2.08078 -0.00004 -0.00008 0.00006 -0.00002 2.08076 A82 2.05055 -0.00001 0.00008 -0.00014 -0.00006 2.05049 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14526 -0.00034 -0.00254 -0.00480 -0.00733 3.13793 A85 3.13659 0.00035 0.00412 0.00218 0.00630 3.14289 D1 -0.00071 0.00008 0.00194 -0.00140 0.00054 -0.00018 D2 3.11379 0.00005 0.00037 0.00020 0.00058 3.11437 D3 0.00798 -0.00009 -0.00201 0.00141 -0.00060 0.00738 D4 -3.11327 -0.00003 -0.00094 0.00076 -0.00018 -3.11346 D5 1.27213 0.00004 0.00127 0.00093 0.00221 1.27433 D6 -0.82857 0.00005 0.00173 0.00059 0.00232 -0.82624 D7 -2.92810 0.00001 0.00132 0.00103 0.00235 -2.92575 D8 0.00029 0.00001 0.00025 -0.00028 -0.00003 0.00025 D9 3.12328 0.00002 -0.00037 0.00137 0.00101 3.12429 D10 -0.00108 0.00000 -0.00021 0.00041 0.00020 -0.00087 D11 -3.13212 0.00001 0.00051 -0.00045 0.00006 -3.13206 D12 -3.12202 -0.00001 0.00048 -0.00144 -0.00095 -3.12297 D13 0.03013 0.00000 0.00120 -0.00230 -0.00110 0.02903 D14 -1.54275 0.00003 -0.00021 0.00231 0.00210 -1.54066 D15 2.59634 0.00001 -0.00050 0.00241 0.00191 2.59824 D16 0.55948 0.00001 -0.00045 0.00245 0.00200 0.56148 D17 1.57610 0.00004 -0.00097 0.00434 0.00337 1.57946 D18 -0.56800 0.00002 -0.00126 0.00444 0.00318 -0.56482 D19 -2.60486 0.00002 -0.00121 0.00448 0.00328 -2.60158 D20 0.00059 -0.00002 -0.00023 0.00008 -0.00015 0.00044 D21 3.13417 0.00000 0.00000 0.00011 0.00011 3.13428 D22 -0.00121 0.00001 0.00011 0.00016 0.00027 -0.00094 D23 -3.13464 0.00000 -0.00012 0.00013 0.00000 -3.13464 D24 0.00132 -0.00001 0.00007 -0.00034 -0.00027 0.00105 D25 3.13192 -0.00002 -0.00068 0.00056 -0.00012 3.13179 D26 -0.00679 -0.00005 -0.00131 0.00099 -0.00031 -0.00710 D27 -3.12091 -0.00002 0.00029 -0.00066 -0.00037 -3.12128 D28 0.01329 -0.00002 -0.00030 0.00013 -0.00017 0.01313 D29 -3.14124 0.00001 0.00047 -0.00043 0.00004 -3.14120 D30 0.94095 0.00002 -0.00177 0.00214 0.00037 0.94132 D31 3.05193 -0.00004 -0.00177 0.00177 0.00000 3.05193 D32 -1.11192 -0.00002 -0.00203 0.00222 0.00019 -1.11172 D33 3.06663 0.00006 -0.00165 0.00227 0.00062 3.06725 D34 -1.10557 0.00000 -0.00166 0.00191 0.00025 -1.10531 D35 1.01377 0.00002 -0.00191 0.00236 0.00044 1.01421 D36 -1.13021 0.00001 -0.00150 0.00172 0.00021 -1.13000 D37 0.98078 -0.00005 -0.00151 0.00135 -0.00016 0.98062 D38 3.10011 -0.00003 -0.00177 0.00180 0.00004 3.10015 D39 -1.06200 -0.00004 -0.00126 0.00161 0.00035 -1.06166 D40 1.07354 0.00000 -0.00118 0.00140 0.00022 1.07376 D41 3.13764 -0.00004 -0.00145 0.00170 0.00025 3.13789 D42 3.11459 -0.00002 -0.00082 0.00140 0.00058 3.11516 D43 -1.03306 0.00002 -0.00074 0.00119 0.00045 -1.03260 D44 1.03105 -0.00002 -0.00101 0.00149 0.00048 1.03153 D45 1.00156 0.00002 -0.00058 0.00094 0.00036 1.00193 D46 3.13710 0.00006 -0.00050 0.00074 0.00024 3.13734 D47 -1.08198 0.00002 -0.00077 0.00103 0.00026 -1.08171 D48 -0.00941 0.00001 0.00120 -0.00001 0.00120 -0.00821 D49 -3.13867 0.00001 0.00153 -0.00066 0.00087 -3.13780 D50 2.07202 0.00002 0.00102 0.00021 0.00123 2.07325 D51 -1.05724 0.00002 0.00135 -0.00044 0.00091 -1.05634 D52 -2.10539 0.00003 0.00054 0.00091 0.00146 -2.10394 D53 1.04853 0.00003 0.00087 0.00026 0.00113 1.04966 D54 1.01028 -0.00004 -0.00054 0.00100 0.00046 1.01075 D55 3.10426 -0.00003 -0.00053 0.00097 0.00044 3.10471 D56 -1.08997 -0.00005 -0.00072 0.00109 0.00037 -1.08961 D57 -1.13950 0.00003 -0.00070 0.00161 0.00091 -1.13859 D58 0.95449 0.00004 -0.00069 0.00158 0.00089 0.95537 D59 3.04344 0.00002 -0.00088 0.00169 0.00081 3.04425 D60 3.08368 0.00002 -0.00046 0.00127 0.00081 3.08449 D61 -1.10552 0.00003 -0.00046 0.00124 0.00079 -1.10473 D62 0.98343 0.00001 -0.00065 0.00136 0.00071 0.98414 D63 2.36036 0.00004 0.00244 -0.00308 -0.00065 2.35971 D64 -0.81117 0.00001 0.00071 -0.00130 -0.00059 -0.81176 D65 -1.76396 0.00002 0.00280 -0.00375 -0.00095 -1.76492 D66 1.34770 -0.00001 0.00107 -0.00197 -0.00090 1.34680 D67 0.30141 0.00002 0.00270 -0.00359 -0.00089 0.30053 D68 -2.87011 -0.00001 0.00098 -0.00181 -0.00083 -2.87094 D69 -0.01355 0.00008 0.00175 -0.00118 0.00057 -0.01298 D70 -3.14116 0.00005 0.00092 -0.00058 0.00034 -3.14082 D71 3.10557 0.00002 0.00056 -0.00046 0.00010 3.10567 D72 -0.02205 -0.00001 -0.00027 0.00014 -0.00013 -0.02218 D73 2.87980 -0.00001 -0.00100 0.00135 0.00036 2.88015 D74 -0.26366 0.00000 -0.00088 0.00125 0.00037 -0.26330 D75 -0.27649 0.00002 -0.00013 0.00073 0.00060 -0.27589 D76 2.86323 0.00002 -0.00001 0.00062 0.00061 2.86384 D77 3.13031 0.00000 0.00013 -0.00009 0.00003 3.13034 D78 -0.02915 0.00001 0.00019 -0.00004 0.00015 -0.02900 D79 -0.00944 0.00000 0.00001 0.00001 0.00002 -0.00942 D80 3.11429 0.00001 0.00007 0.00007 0.00014 3.11442 D81 -3.13335 0.00000 -0.00014 0.00009 -0.00005 -3.13340 D82 -0.00023 -0.00001 -0.00024 0.00009 -0.00015 -0.00038 D83 0.00642 0.00000 -0.00002 -0.00002 -0.00004 0.00638 D84 3.13954 -0.00001 -0.00012 -0.00002 -0.00014 3.13940 D85 0.00598 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13862 0.00000 -0.00002 0.00005 0.00003 3.13865 D87 -3.11798 0.00000 0.00003 -0.00005 -0.00001 -3.11799 D88 0.01466 -0.00001 -0.00008 0.00000 -0.00008 0.01457 D89 3.13906 -0.00002 -0.00036 0.00012 -0.00024 3.13882 D90 0.00062 -0.00001 -0.00019 -0.00003 -0.00021 0.00041 D91 0.00640 -0.00001 -0.00025 0.00008 -0.00017 0.00623 D92 -3.13205 -0.00001 -0.00007 -0.00007 -0.00014 -3.13219 D93 3.14116 0.00002 0.00035 -0.00012 0.00022 3.14138 D94 0.00313 0.00001 0.00028 -0.00008 0.00020 0.00333 D95 -0.00359 0.00001 0.00017 0.00002 0.00019 -0.00339 D96 3.14157 0.00001 0.00010 0.00007 0.00017 -3.14144 D97 0.00000 -0.00001 -0.00007 0.00000 -0.00007 -0.00007 D98 -3.13309 0.00000 0.00003 0.00000 0.00003 -3.13305 D99 3.13802 0.00000 0.00000 -0.00005 -0.00005 3.13797 D100 0.00493 0.00000 0.00010 -0.00005 0.00005 0.00498 D101 -3.13002 0.00000 0.00021 -0.00041 -0.00020 -3.13022 D102 0.01176 0.00001 0.00046 -0.00048 -0.00002 0.01174 D103 -0.00007 0.00000 -0.00010 0.00021 0.00011 0.00004 D104 -3.14147 0.00001 0.00015 0.00013 0.00029 -3.14119 D105 -0.00943 0.00003 -0.00010 0.00081 0.00072 -0.00871 D106 3.13062 0.00000 -0.00011 0.00026 0.00015 3.13076 D107 -3.13913 0.00003 0.00022 0.00019 0.00040 -3.13873 D108 0.00091 0.00000 0.00020 -0.00037 -0.00017 0.00075 D109 3.14088 0.00000 0.00000 -0.00003 -0.00002 3.14086 D110 -0.00074 0.00000 -0.00010 0.00010 0.00000 -0.00073 D111 -0.00089 -0.00001 -0.00025 0.00005 -0.00020 -0.00110 D112 3.14067 -0.00001 -0.00036 0.00018 -0.00018 3.14049 D113 -3.14092 0.00000 0.00010 -0.00014 -0.00004 -3.14096 D114 0.00061 0.00000 -0.00002 0.00002 0.00000 0.00062 D115 0.00070 0.00000 0.00021 -0.00027 -0.00006 0.00064 D116 -3.14095 0.00000 0.00009 -0.00011 -0.00002 -3.14097 D117 0.00013 0.00000 -0.00011 0.00012 0.00001 0.00014 D118 -3.14076 -0.00001 -0.00016 0.00007 -0.00009 -3.14085 D119 -3.14140 0.00000 0.00001 -0.00005 -0.00003 -3.14143 D120 0.00089 -0.00001 -0.00004 -0.00009 -0.00013 0.00076 D121 3.13911 -0.00003 -0.00011 -0.00034 -0.00045 3.13866 D122 -0.00096 0.00000 -0.00010 0.00021 0.00011 -0.00085 D123 -0.00317 -0.00002 -0.00006 -0.00030 -0.00036 -0.00352 D124 3.13995 0.00001 -0.00005 0.00025 0.00021 3.14015 Item Value Threshold Converged? Maximum Force 0.000352 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.010786 0.000006 NO RMS Displacement 0.001870 0.000004 NO Predicted change in Energy=-3.220952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978999 7.977031 6.707468 2 9 0 -1.991824 10.825189 2.785058 3 9 0 2.388115 9.339225 -0.082787 4 8 0 1.103036 8.427297 4.469770 5 7 0 1.120044 11.244763 5.078735 6 7 0 2.161141 10.970758 5.912901 7 7 0 2.665134 12.724316 4.562080 8 7 0 -0.491114 7.369752 6.503994 9 7 0 3.757601 4.168276 12.009742 10 6 0 3.055685 11.882978 5.561553 11 6 0 1.443447 12.289438 4.285912 12 6 0 -0.097031 10.448949 5.110532 13 6 0 -0.043366 9.199801 4.172857 14 6 0 -1.347663 8.339123 4.379226 15 6 0 -1.371960 7.106861 3.450731 16 6 0 -1.472657 7.888684 5.816044 17 6 0 -2.191587 7.265746 8.069683 18 6 0 -0.870614 7.016163 7.789662 19 6 0 2.976739 4.652476 11.294692 20 6 0 0.118495 6.415510 8.702067 21 6 0 -0.123573 6.330302 10.085258 22 6 0 0.806256 5.751489 10.937486 23 6 0 2.012532 5.247593 10.419126 24 6 0 2.269543 5.333707 9.040297 25 6 0 1.330020 5.911893 8.196430 26 6 0 0.079394 9.647505 2.712958 27 6 0 1.193244 9.283621 1.947653 28 6 0 1.298109 9.707894 0.629085 29 6 0 0.330537 10.493022 0.015987 30 6 0 -0.785298 10.863602 0.765861 31 6 0 -0.887657 10.439330 2.083501 32 1 0 4.019771 11.947574 6.047693 33 1 0 0.769884 12.696187 3.545318 34 1 0 0.926917 7.982923 5.323819 35 1 0 -2.205955 8.972726 4.143689 36 1 0 -2.742170 7.058397 8.975188 37 1 0 -1.038644 6.733661 10.504870 38 1 0 0.609341 5.694152 12.002229 39 1 0 3.198984 4.945695 8.638270 40 1 0 1.527030 5.969944 7.132707 41 1 0 1.969816 8.671773 2.386587 42 1 0 0.448373 10.803563 -1.015640 43 1 0 -1.574361 11.474792 0.342838 44 1 0 -0.936058 11.090560 4.839482 45 1 0 -0.226697 10.124303 6.143135 46 1 0 -0.492395 6.482811 3.623783 47 1 0 -2.266881 6.508511 3.640212 48 1 0 -1.382046 7.413143 2.402215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946900 0.000000 3 F 8.761795 5.442103 0.000000 4 O 4.676862 4.262194 4.817553 0.000000 5 N 5.489352 3.888536 5.646272 2.882576 0.000000 6 N 6.001230 5.201126 6.217853 3.109889 1.361909 7 N 7.680861 5.334018 5.754162 4.573079 2.200753 8 N 2.569000 5.293643 7.453487 2.792450 4.432031 9 N 9.380965 12.746183 13.222839 9.057437 10.250475 10 C 7.279213 5.857063 6.226951 4.116620 2.094550 11 C 6.634667 4.024633 5.355529 3.881472 1.350742 12 C 4.119020 3.023181 5.863275 2.436763 1.454510 13 C 4.066615 2.892120 4.903269 1.413915 2.521112 14 C 2.865847 3.022721 5.904727 2.453955 3.875776 15 C 3.734448 3.827965 5.622043 2.984559 5.097324 16 C 1.752572 4.251996 7.197627 2.955799 4.304531 17 C 1.726723 6.374700 9.577879 5.016285 5.978733 18 C 2.557283 6.388415 8.831273 4.111967 5.403045 19 C 8.219860 11.627677 12.319055 8.021197 9.248983 20 C 4.001405 7.675267 9.532731 4.788418 6.119912 21 C 4.719601 8.774240 10.897308 6.118469 7.124870 22 C 6.097068 10.001688 11.697031 7.005667 8.037380 23 C 6.792762 10.267592 11.277087 6.806801 8.079750 24 C 6.322692 9.351130 9.964382 5.640989 7.208044 25 C 5.004942 8.028578 9.022838 4.501863 6.180907 26 C 5.300977 2.383711 3.638876 2.371316 3.038270 27 C 6.463019 3.636253 2.356586 2.665052 3.695282 28 C 7.631269 4.089037 1.353068 4.053251 4.710951 29 C 7.877763 3.629249 2.361066 4.969925 5.178789 30 C 6.960410 2.352517 3.621392 4.818747 4.730379 31 C 5.640717 1.363911 4.078446 3.702082 3.694727 32 H 8.073617 6.931364 6.859197 4.836274 3.137075 33 H 6.806155 3.421353 5.201059 4.380528 2.140236 34 H 4.143754 4.800295 5.762469 0.978716 3.276731 35 H 2.856916 2.307238 6.253231 3.369457 4.135060 36 H 2.458156 7.284878 10.656872 6.079332 6.901065 37 H 4.441982 8.788894 11.429354 6.624019 7.379222 38 H 6.791334 10.865074 12.747478 8.028185 8.888468 39 H 7.147340 9.786370 9.798849 5.821593 7.527984 40 H 4.951113 7.406604 8.009799 3.648231 5.675223 41 H 6.606318 4.526650 2.591964 2.269521 3.819692 42 H 8.909689 4.516672 2.603286 6.013729 6.147129 43 H 7.397016 2.561386 4.521396 5.786817 5.453572 44 H 4.166178 2.325021 6.192418 3.374546 2.075711 45 H 3.536158 3.857926 6.798213 2.729133 2.049900 46 H 4.233793 4.669903 5.495007 2.653699 5.233835 47 H 3.474439 4.409156 6.598685 3.965633 5.997724 48 H 4.626384 3.487184 4.909088 3.388055 5.301464 6 7 8 9 10 6 N 0.000000 7 N 2.270175 0.000000 8 N 4.511218 6.511857 0.000000 9 N 9.273290 11.395920 7.655997 0.000000 10 C 1.325066 1.363572 5.816973 10.079110 0.000000 11 C 2.213842 1.325861 5.732863 11.444044 2.095658 12 C 2.452635 3.620448 3.402719 10.094759 3.492774 13 C 3.320224 4.462025 2.997291 10.058845 4.328051 14 C 4.646436 5.946924 2.487568 10.083872 5.774624 15 C 5.785740 7.006356 3.188638 10.402132 6.846233 16 C 4.765820 6.486684 1.306137 8.919582 6.043594 17 C 6.109424 8.104752 2.313831 7.778897 7.425861 18 C 5.324715 7.449953 1.386358 6.880401 6.638236 19 C 8.339637 10.515691 6.508485 1.164256 9.227961 20 C 5.718578 7.964038 2.472596 5.406835 6.955798 21 C 6.645472 8.897516 3.747131 4.841644 7.836057 22 C 7.370409 9.629202 4.894670 3.516637 8.459062 23 C 7.285792 9.520098 5.108822 2.596199 8.289301 24 C 6.447379 8.650550 4.266092 3.519965 7.457387 25 C 5.612252 7.835824 2.882051 4.845070 6.750877 26 C 4.040335 4.424034 4.459326 11.400937 4.687232 27 C 4.416611 4.565093 5.221130 11.575333 4.825518 28 C 5.500761 5.141597 6.571360 12.894023 5.670037 29 C 6.192975 5.576377 7.247355 13.985612 6.333381 30 C 5.931695 5.457015 6.724559 13.852443 6.228237 31 C 4.923605 4.897636 5.396323 12.626749 5.452606 32 H 2.104007 2.155322 6.443039 9.804706 1.081650 33 H 3.243170 2.150946 6.222121 12.381365 3.154584 34 H 3.285952 5.107098 1.944120 8.201578 4.449561 35 H 5.117984 6.162546 3.328850 10.978230 6.177763 36 H 6.980446 8.989833 3.357231 7.733585 8.279167 37 H 7.019814 9.215350 4.087960 5.643564 8.228935 38 H 8.205520 10.440560 5.852284 3.498556 9.261126 39 H 6.693738 8.798140 4.903877 3.504748 7.590297 40 H 5.186343 7.316074 2.535280 5.657467 6.306288 41 H 4.213885 4.651811 4.970359 10.774172 4.644497 42 H 7.139062 6.301927 8.319770 14.987948 7.157002 43 H 6.725595 6.110371 7.482287 14.762509 6.988486 44 H 3.280126 3.964177 4.100364 11.016401 4.133198 45 H 2.543868 4.197915 2.790643 9.260992 3.768979 46 H 5.694118 7.057392 3.013682 9.682141 6.745786 47 H 6.684620 7.988170 3.477979 10.574504 7.804240 48 H 6.126639 7.018065 4.197645 11.368804 7.046580 11 12 13 14 15 11 C 0.000000 12 C 2.537807 0.000000 13 C 3.430634 1.562845 0.000000 14 C 4.837768 2.559348 1.576245 0.000000 15 C 5.956774 3.943341 2.582059 1.543101 0.000000 16 C 5.496508 2.990828 2.542039 1.510948 2.493209 17 C 7.264150 4.824575 4.851874 3.934949 4.693799 18 C 6.740814 4.422691 4.305101 3.689021 4.368741 19 C 10.478414 9.016152 8.973278 8.950726 9.298543 20 C 7.467326 5.405018 5.319044 4.953470 5.502359 21 C 8.461635 6.458472 6.572438 6.171917 6.795473 22 C 9.348488 7.538929 7.640217 7.371973 7.914111 23 C 9.355627 7.725642 7.672193 7.571583 7.966818 24 C 8.465743 6.870912 6.632360 6.621351 6.902743 25 C 7.481851 5.669578 5.374538 5.256660 5.590197 26 C 3.363724 2.534127 1.531932 2.554370 3.017550 27 C 3.816412 3.609238 2.547109 3.641542 3.684806 28 C 4.478603 4.751731 3.823092 4.789280 4.675075 29 C 4.764236 5.112645 4.369416 5.147183 5.114885 30 C 4.403529 4.418349 3.863459 4.443608 4.654654 31 C 3.702372 3.128593 2.571899 3.145286 3.634448 32 H 3.139775 4.480201 5.251128 6.679375 7.697238 33 H 1.080560 2.872544 3.644159 4.915630 5.986402 34 H 4.459835 2.678665 1.935705 2.488544 3.092051 35 H 4.933451 2.749833 2.174673 1.092518 2.158053 36 H 8.177560 5.781711 5.910291 4.970692 5.692051 37 H 8.700740 6.617318 6.867810 6.340073 7.071864 38 H 10.185042 8.402532 8.603177 8.302765 8.890974 39 H 8.715245 7.320824 6.967795 7.094139 7.243944 40 H 6.931611 5.175737 4.653905 4.632335 4.822206 41 H 4.119709 3.853580 2.742713 3.884190 3.840419 42 H 5.595038 6.160616 5.452922 6.197079 6.076815 43 H 5.031764 5.095661 4.710475 5.116272 5.364586 44 H 2.721359 1.090458 2.194597 2.819869 4.241285 45 H 3.305521 1.090173 2.184103 2.748601 4.203049 46 H 6.156527 4.254056 2.808050 2.179007 1.092255 47 H 6.899463 4.732563 3.531399 2.177669 1.093074 48 H 5.942220 4.266423 2.849453 2.183389 1.092381 16 17 18 19 20 16 C 0.000000 17 C 2.446182 0.000000 18 C 2.240294 1.373199 0.000000 19 C 7.764390 6.628835 5.716150 0.000000 20 C 3.609867 2.541514 1.473637 4.242587 0.000000 21 C 4.740756 3.035503 2.509628 3.726898 1.406795 22 C 5.999184 4.416370 3.784189 2.458948 2.431261 23 C 6.349037 5.221824 4.284210 1.431948 2.810640 24 C 5.561275 4.957474 3.775623 2.458963 2.431399 25 C 4.174798 3.775010 2.495529 3.727874 1.406091 26 C 3.889917 6.286862 5.796499 10.343649 6.805642 27 C 4.900747 7.280670 6.597723 10.582792 7.416418 28 C 6.155583 8.573481 7.951267 11.921838 8.797973 29 C 6.608687 9.035399 8.600078 12.973957 9.597868 30 C 5.901435 8.262447 8.008985 12.790124 9.142523 31 C 4.558496 6.899728 6.654219 11.544144 7.810819 32 H 6.833375 8.036724 7.160247 9.046401 7.271135 33 H 5.770378 7.663542 7.277937 11.385266 8.152502 34 H 2.451351 4.216537 3.200957 7.137575 3.810892 35 H 2.123592 4.281053 4.347918 9.831669 5.720248 36 H 3.504459 1.079849 2.215847 6.623781 2.944707 37 H 4.848458 2.746366 2.735032 4.591128 2.165708 38 H 6.886187 5.077403 4.656576 2.681468 3.413554 39 H 6.200837 5.896117 4.644201 2.681781 3.413772 40 H 3.796484 4.047857 2.697195 4.599945 2.155317 41 H 4.921892 7.182741 6.324738 9.824611 6.957256 42 H 7.671947 10.100922 9.675612 13.991882 10.667599 43 H 6.544195 8.820497 8.708032 13.682091 9.916593 44 H 3.390224 5.161371 5.030761 9.921121 6.155302 45 H 2.580193 3.967837 3.575781 8.169543 4.519120 46 H 2.782697 4.823512 4.216878 8.615559 5.115338 47 H 2.696278 4.494363 4.407404 9.462108 5.596522 48 H 3.447981 5.726890 5.426208 10.280877 6.552483 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.417989 1.406311 0.000000 24 C 2.795022 2.432092 1.405218 0.000000 25 C 2.419849 2.795254 2.418160 1.388926 0.000000 26 C 8.086769 9.129629 9.081921 7.964975 6.751839 27 C 8.756524 9.666582 9.419480 8.189374 7.101723 28 C 10.141425 11.052519 10.781911 9.530251 8.466129 29 C 10.905259 11.915854 11.771531 10.574330 9.428963 30 C 10.384596 11.494724 11.513163 10.410479 9.176455 31 C 9.027515 10.160621 10.239525 9.188705 7.923614 32 H 8.063683 8.522220 8.247920 7.467411 6.948473 33 H 9.170254 10.142697 10.211511 9.308592 8.244588 34 H 5.148396 6.042111 5.884110 4.757436 3.564204 35 H 6.827954 8.099719 8.429316 7.566327 6.188418 36 H 2.935886 4.260275 5.288777 5.300571 4.301589 37 H 1.084495 2.134356 3.394912 3.879297 3.408046 38 H 2.148634 1.084316 2.162076 3.414561 3.879549 39 H 3.879472 3.414799 2.161079 1.084455 2.149835 40 H 3.401750 3.878605 3.399714 2.143601 1.083369 41 H 8.314703 9.110422 8.732040 7.450126 6.463787 42 H 11.981949 12.981862 12.808952 11.591283 10.467471 43 H 11.112394 12.274774 12.376405 11.319643 10.052869 44 H 7.130102 8.290174 8.600400 7.814351 6.574405 45 H 5.472240 6.570715 6.861527 6.129810 4.937994 46 H 6.473788 7.464018 7.346911 6.187678 4.955425 47 H 6.794420 7.954085 8.115231 7.149841 5.835476 48 H 7.860371 8.966638 8.971267 7.856353 6.571299 26 27 28 29 30 26 C 0.000000 27 C 1.399559 0.000000 28 C 2.414837 1.389110 0.000000 29 C 2.837538 2.436852 1.388708 0.000000 30 C 2.453114 2.794208 2.386410 1.394535 0.000000 31 C 1.399424 2.384170 2.725417 2.400311 1.388042 32 H 5.651314 5.647675 6.464126 7.218563 7.222287 33 H 3.234821 3.791751 4.208722 4.183676 3.674553 34 H 3.210253 3.627842 5.015360 5.901639 5.657293 35 H 2.779413 4.058790 5.017108 5.077697 4.123517 36 H 7.340315 8.356156 9.643709 10.074992 9.257536 37 H 8.393712 9.203781 10.575331 11.226047 10.581536 38 H 10.109421 10.692040 12.080270 12.914212 12.446854 39 H 8.182187 8.222223 9.509938 10.646342 10.624074 40 H 5.929105 6.162520 7.504783 8.516897 8.356523 41 H 2.152270 1.081704 2.147918 3.409388 3.875760 42 H 3.921104 3.412647 2.151199 1.083778 2.167786 43 H 3.419262 3.877667 3.384516 2.167796 1.084031 44 H 2.763269 4.020153 4.962934 5.022690 4.082723 45 H 3.476657 4.508331 5.736129 6.163473 5.456525 46 H 3.342429 3.673599 4.751345 5.456666 5.238782 47 H 4.027169 4.747468 5.657923 5.979792 5.424371 48 H 2.687888 3.215188 3.948810 4.255900 3.865156 31 32 33 34 35 31 C 0.000000 32 H 6.486329 0.000000 33 H 3.158759 4.169420 0.000000 34 H 4.452670 5.080177 5.040098 0.000000 35 H 2.851878 7.157835 4.803938 3.491031 0.000000 36 H 7.897168 8.842970 8.579201 5.258274 5.224516 37 H 9.201860 8.522845 9.341192 5.680439 6.844023 38 H 11.096795 9.284009 10.980601 7.066858 8.968366 39 H 9.478695 7.510732 9.586909 5.037125 8.101334 40 H 7.162444 6.566816 7.660612 2.772056 5.646778 41 H 3.373613 5.323240 4.356421 3.192097 4.540378 42 H 3.394454 7.997144 4.948508 6.955124 6.084085 43 H 2.138610 8.003949 4.152490 6.577211 4.594095 44 H 2.832291 5.172474 2.676404 3.655498 2.565538 45 H 4.125134 4.622328 3.788986 2.566634 3.039962 46 H 4.264123 7.489901 6.340785 2.674865 3.066964 47 H 4.447128 8.654558 6.893351 3.899842 2.515862 48 H 3.082824 7.939156 5.817907 3.767191 2.478680 36 37 38 39 40 36 H 0.000000 37 H 2.312440 0.000000 38 H 4.717708 2.457340 0.000000 39 H 6.314613 4.963720 4.310761 0.000000 40 H 4.775514 4.305512 4.962908 2.472092 0.000000 41 H 8.259265 8.872071 10.157642 7.380925 5.479196 42 H 11.136538 12.308431 13.985596 11.622325 9.535351 43 H 9.766565 11.226407 13.195672 11.585686 9.274928 44 H 6.051813 7.147707 9.100243 8.323985 6.127511 45 H 4.873183 5.583946 7.392847 6.691709 4.616656 46 H 5.833551 6.907291 8.487294 6.413585 4.080889 47 H 5.384259 6.977306 8.880269 7.569588 5.184722 48 H 6.721588 8.138344 9.953934 8.121731 5.737865 41 42 43 44 45 41 H 0.000000 42 H 4.293537 0.000000 43 H 4.959336 2.527343 0.000000 44 H 4.506809 6.023410 4.557946 0.000000 45 H 4.587609 7.222545 6.106018 1.770976 0.000000 46 H 3.519189 6.409227 6.070843 4.786033 4.436011 47 H 4.919439 6.891809 6.001350 4.919808 4.847776 48 H 3.580415 5.150448 4.557962 4.434249 4.762320 46 47 48 46 H 0.000000 47 H 1.774749 0.000000 48 H 1.774606 1.770290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268672 0.0712656 0.0648323 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 3103.2648426166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000844 -0.000099 0.000396 Rot= 1.000000 0.000009 0.000009 0.000030 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 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3505 3428. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3679 3572. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44408953 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032200 -0.000112603 -0.000014200 2 9 0.000049106 -0.000024806 0.000002522 3 9 0.000061009 -0.000023111 -0.000026311 4 8 0.000074604 -0.000100583 0.000189401 5 7 0.000118375 0.000087911 -0.000034318 6 7 0.000005045 -0.000036031 0.000019208 7 7 0.000051512 0.000087570 -0.000045126 8 7 0.000025884 -0.000059057 -0.000003194 9 7 0.000178976 -0.000046452 -0.000028205 10 6 -0.000025846 -0.000053886 0.000040565 11 6 -0.000045935 0.000000287 -0.000038937 12 6 -0.000086844 0.000001011 0.000036701 13 6 0.000013372 0.000009311 -0.000058443 14 6 -0.000133391 -0.000023619 -0.000040102 15 6 0.000014782 -0.000023728 -0.000026618 16 6 -0.000004384 0.000152618 0.000032011 17 6 0.000020277 0.000098814 0.000020892 18 6 -0.000023822 -0.000048602 -0.000016833 19 6 -0.000327721 0.000070106 0.000098626 20 6 -0.000022501 -0.000005736 -0.000018086 21 6 -0.000047634 0.000019099 0.000043447 22 6 -0.000011679 -0.000009298 0.000130662 23 6 0.000113176 -0.000013658 -0.000126127 24 6 0.000071750 -0.000020306 -0.000048760 25 6 0.000054579 -0.000003301 -0.000032085 26 6 -0.000068120 0.000061413 0.000003435 27 6 0.000007429 0.000022692 -0.000017510 28 6 -0.000033994 0.000014867 0.000039910 29 6 -0.000048499 0.000013659 0.000002843 30 6 -0.000013075 0.000024449 -0.000040084 31 6 0.000000432 -0.000015355 0.000020338 32 1 -0.000021059 -0.000010255 -0.000011628 33 1 0.000004283 -0.000023946 0.000046434 34 1 0.000050446 0.000018091 -0.000080959 35 1 0.000019932 -0.000042371 0.000037012 36 1 0.000008459 0.000026758 -0.000024843 37 1 0.000042911 -0.000031575 -0.000004935 38 1 -0.000011393 0.000009627 -0.000035621 39 1 -0.000030196 0.000010962 -0.000009073 40 1 -0.000003093 -0.000019209 0.000032978 41 1 -0.000011583 -0.000008889 -0.000021940 42 1 -0.000009499 -0.000001256 0.000012906 43 1 0.000031340 -0.000014035 0.000004888 44 1 0.000034763 -0.000039530 0.000007381 45 1 -0.000022339 0.000026633 -0.000048404 46 1 -0.000038935 0.000009581 -0.000012178 47 1 0.000035414 0.000047127 -0.000007870 48 1 -0.000014114 -0.000001385 0.000050227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327721 RMS 0.000057454 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 0.000299118 RMS 0.000035348 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.20D-06 DEPred=-3.22D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.5676D-01 4.0455D-02 Trust test= 6.82D-01 RLast= 1.35D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00218 0.00234 0.00341 0.00719 0.00873 Eigenvalues --- 0.00894 0.01089 0.01186 0.01477 0.01544 Eigenvalues --- 0.01654 0.01738 0.01844 0.01907 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02143 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02300 0.02380 0.02438 0.02495 Eigenvalues --- 0.02782 0.03304 0.04343 0.04444 0.05035 Eigenvalues --- 0.05357 0.05514 0.05569 0.05867 0.06200 Eigenvalues --- 0.07031 0.07479 0.08135 0.09624 0.12734 Eigenvalues --- 0.15683 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16101 0.16733 0.17517 Eigenvalues --- 0.18306 0.19049 0.20505 0.21916 0.22044 Eigenvalues --- 0.22354 0.22741 0.22986 0.23285 0.23666 Eigenvalues --- 0.23857 0.24221 0.24640 0.24717 0.24996 Eigenvalues --- 0.24999 0.25005 0.25124 0.25216 0.25478 Eigenvalues --- 0.26637 0.27544 0.28233 0.28677 0.29083 Eigenvalues --- 0.29755 0.31927 0.32349 0.34327 0.34423 Eigenvalues --- 0.34495 0.34634 0.34820 0.34897 0.35114 Eigenvalues --- 0.35345 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35557 0.35693 0.35793 0.35893 0.35961 Eigenvalues --- 0.37085 0.38124 0.40690 0.41176 0.41864 Eigenvalues --- 0.42290 0.42485 0.44350 0.44770 0.45145 Eigenvalues --- 0.45860 0.46080 0.46209 0.46403 0.46586 Eigenvalues --- 0.47265 0.47529 0.47650 0.48983 0.50683 Eigenvalues --- 0.51125 0.52455 0.52756 0.54248 0.58434 Eigenvalues --- 0.61874 0.63701 1.25792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.57536378D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57471 0.22613 0.18331 0.01068 0.00518 Iteration 1 RMS(Cart)= 0.00177795 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31188 -0.00001 0.00006 -0.00022 -0.00016 3.31172 R2 3.26303 -0.00004 -0.00005 0.00002 -0.00003 3.26301 R3 2.57742 -0.00005 -0.00007 0.00009 0.00001 2.57743 R4 2.55693 0.00007 0.00017 -0.00022 -0.00005 2.55688 R5 2.67191 0.00017 0.00021 -0.00017 0.00005 2.67196 R6 1.84951 -0.00009 0.00004 -0.00016 -0.00012 1.84939 R7 2.57364 -0.00002 0.00001 -0.00007 -0.00006 2.57357 R8 2.55253 -0.00001 -0.00011 0.00020 0.00009 2.55263 R9 2.74863 0.00009 0.00009 0.00002 0.00011 2.74873 R10 2.50401 -0.00002 -0.00001 0.00001 0.00000 2.50401 R11 2.57678 0.00007 0.00001 0.00006 0.00006 2.57684 R12 2.50551 0.00004 0.00010 -0.00015 -0.00005 2.50547 R13 2.46824 0.00005 -0.00005 0.00019 0.00014 2.46838 R14 2.61984 0.00002 0.00001 -0.00001 0.00000 2.61983 R15 2.20013 0.00012 0.00001 0.00004 0.00005 2.20017 R16 2.04402 -0.00003 0.00001 -0.00006 -0.00005 2.04397 R17 2.04196 -0.00004 0.00001 -0.00009 -0.00008 2.04188 R18 2.95335 0.00002 0.00000 0.00001 0.00001 2.95336 R19 2.06067 -0.00005 0.00002 -0.00012 -0.00011 2.06056 R20 2.06013 -0.00005 0.00000 -0.00009 -0.00009 2.06004 R21 2.97867 0.00010 -0.00012 0.00044 0.00031 2.97899 R22 2.89493 0.00003 -0.00006 0.00020 0.00014 2.89507 R23 2.91604 -0.00002 0.00001 -0.00007 -0.00005 2.91599 R24 2.85528 -0.00001 0.00001 -0.00006 -0.00006 2.85522 R25 2.06456 -0.00005 0.00005 -0.00019 -0.00014 2.06442 R26 2.06406 -0.00004 0.00003 -0.00011 -0.00009 2.06398 R27 2.06561 -0.00006 0.00003 -0.00016 -0.00013 2.06548 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04062 -0.00003 0.00001 -0.00006 -0.00006 2.04056 R31 2.78477 0.00002 -0.00001 0.00007 0.00005 2.78482 R32 2.70599 -0.00007 0.00002 -0.00015 -0.00012 2.70587 R33 2.65846 0.00005 -0.00001 0.00010 0.00008 2.65854 R34 2.65713 0.00006 -0.00006 0.00021 0.00015 2.65727 R35 2.62250 -0.00001 0.00006 -0.00014 -0.00008 2.62243 R36 2.04940 -0.00005 0.00001 -0.00010 -0.00009 2.04930 R37 2.65754 0.00003 -0.00006 0.00016 0.00010 2.65765 R38 2.04906 -0.00003 -0.00001 -0.00003 -0.00005 2.04901 R39 2.65548 0.00004 -0.00001 0.00008 0.00007 2.65555 R40 2.62469 -0.00001 0.00006 -0.00014 -0.00008 2.62461 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00007 2.04720 R43 2.64478 0.00002 0.00003 -0.00005 -0.00002 2.64477 R44 2.64453 -0.00005 -0.00003 0.00001 -0.00002 2.64451 R45 2.62504 -0.00001 -0.00005 0.00008 0.00003 2.62507 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00002 2.04411 R47 2.62428 0.00003 -0.00003 0.00009 0.00005 2.62433 R48 2.63529 -0.00004 0.00003 -0.00011 -0.00008 2.63521 R49 2.04804 -0.00001 0.00000 -0.00003 -0.00003 2.04801 R50 2.62302 0.00002 0.00003 -0.00005 -0.00002 2.62300 R51 2.04852 -0.00003 0.00001 -0.00007 -0.00006 2.04846 A1 1.55935 -0.00001 -0.00007 0.00012 0.00005 1.55940 A2 1.86023 0.00008 0.00024 -0.00019 0.00005 1.86028 A3 1.90931 0.00004 0.00007 -0.00003 0.00004 1.90935 A4 2.11318 -0.00004 -0.00016 0.00032 0.00016 2.11334 A5 2.26053 0.00000 0.00007 -0.00025 -0.00018 2.26035 A6 1.78765 -0.00003 -0.00009 0.00004 -0.00005 1.78760 A7 1.78668 -0.00005 -0.00011 0.00006 -0.00005 1.78664 A8 1.96500 -0.00003 0.00003 -0.00014 -0.00011 1.96489 A9 2.01060 0.00004 0.00011 -0.00005 0.00006 2.01067 A10 2.12194 -0.00003 -0.00003 -0.00005 -0.00008 2.12185 A11 2.15061 -0.00001 -0.00007 0.00010 0.00002 2.15064 A12 1.93054 0.00000 0.00002 -0.00002 0.00000 1.93053 A13 2.14620 -0.00003 0.00002 -0.00011 -0.00009 2.14610 A14 2.20640 0.00003 -0.00004 0.00014 0.00010 2.20650 A15 1.97737 0.00001 0.00000 0.00015 0.00015 1.97752 A16 1.89280 0.00000 -0.00009 0.00015 0.00005 1.89285 A17 1.85789 0.00001 -0.00016 0.00042 0.00026 1.85815 A18 1.92578 -0.00001 0.00009 -0.00020 -0.00011 1.92567 A19 1.91172 -0.00001 0.00004 -0.00018 -0.00014 1.91158 A20 1.89562 -0.00001 0.00012 -0.00033 -0.00021 1.89540 A21 1.91616 -0.00001 -0.00010 0.00014 0.00003 1.91619 A22 1.92313 0.00001 0.00029 -0.00041 -0.00011 1.92302 A23 1.87006 0.00005 0.00008 0.00027 0.00035 1.87041 A24 1.90653 0.00001 -0.00019 0.00023 0.00003 1.90657 A25 1.91870 -0.00004 -0.00004 -0.00009 -0.00014 1.91857 A26 1.92906 -0.00002 -0.00002 -0.00014 -0.00016 1.92891 A27 1.95012 -0.00001 0.00021 -0.00034 -0.00013 1.94999 A28 1.93450 0.00000 0.00019 -0.00044 -0.00024 1.93425 A29 1.88092 0.00001 -0.00022 0.00052 0.00030 1.88122 A30 1.91009 0.00002 -0.00012 0.00037 0.00024 1.91033 A31 1.89762 -0.00001 0.00003 -0.00012 -0.00009 1.89752 A32 1.88906 -0.00002 -0.00010 0.00002 -0.00008 1.88898 A33 1.92649 0.00003 0.00006 0.00006 0.00011 1.92660 A34 1.92380 -0.00002 -0.00001 -0.00010 -0.00011 1.92369 A35 1.93242 -0.00002 -0.00004 0.00002 -0.00002 1.93239 A36 1.89555 0.00000 -0.00002 0.00004 0.00002 1.89558 A37 1.89621 0.00000 0.00003 0.00000 0.00003 1.89624 A38 1.88842 0.00001 -0.00002 -0.00002 -0.00003 1.88838 A39 1.98016 0.00001 0.00002 0.00001 0.00004 1.98020 A40 2.14095 -0.00004 -0.00029 0.00060 0.00031 2.14126 A41 2.16173 0.00003 0.00025 -0.00062 -0.00037 2.16137 A42 1.93122 0.00003 0.00011 -0.00015 -0.00005 1.93117 A43 2.10380 -0.00003 -0.00008 0.00004 -0.00004 2.10376 A44 2.24795 0.00000 -0.00004 0.00010 0.00007 2.24801 A45 1.98896 -0.00001 -0.00009 0.00017 0.00008 1.98904 A46 2.08795 0.00003 0.00006 -0.00005 0.00002 2.08797 A47 2.20620 -0.00003 0.00003 -0.00012 -0.00009 2.20611 A48 2.11526 -0.00003 -0.00001 -0.00006 -0.00007 2.11519 A49 2.09632 0.00002 0.00006 -0.00006 -0.00001 2.09631 A50 2.07161 0.00001 -0.00005 0.00012 0.00007 2.07168 A51 2.11037 0.00001 0.00003 -0.00005 -0.00002 2.11034 A52 2.09797 0.00001 -0.00004 0.00013 0.00009 2.09806 A53 2.07472 -0.00002 0.00001 -0.00007 -0.00007 2.07465 A54 2.09186 -0.00003 0.00001 -0.00011 -0.00010 2.09176 A55 2.09832 0.00000 0.00002 -0.00008 -0.00006 2.09826 A56 2.09297 0.00004 -0.00003 0.00019 0.00016 2.09313 A57 2.09568 -0.00008 -0.00001 -0.00013 -0.00014 2.09554 A58 2.09703 0.00003 0.00004 -0.00008 -0.00003 2.09700 A59 2.09047 0.00005 -0.00003 0.00021 0.00018 2.09065 A60 2.09203 -0.00003 0.00001 -0.00013 -0.00011 2.09192 A61 2.09276 0.00004 -0.00001 0.00015 0.00014 2.09290 A62 2.09839 0.00000 0.00000 -0.00003 -0.00003 2.09836 A63 2.11000 0.00000 0.00003 -0.00004 -0.00001 2.10998 A64 2.08355 0.00001 -0.00002 0.00008 0.00006 2.08361 A65 2.08961 -0.00001 -0.00001 -0.00004 -0.00005 2.08956 A66 2.10470 0.00008 0.00003 0.00011 0.00014 2.10484 A67 2.13961 -0.00006 -0.00005 -0.00003 -0.00008 2.13953 A68 2.03882 -0.00002 0.00002 -0.00008 -0.00006 2.03876 A69 2.09407 0.00000 -0.00003 0.00005 0.00003 2.09410 A70 2.09040 0.00001 0.00007 -0.00009 -0.00002 2.09038 A71 2.09872 -0.00001 -0.00004 0.00003 -0.00001 2.09871 A72 2.06803 -0.00001 -0.00006 0.00006 0.00000 2.06803 A73 2.07493 0.00002 -0.00001 0.00006 0.00005 2.07498 A74 2.14022 -0.00001 0.00007 -0.00012 -0.00005 2.14017 A75 2.06047 0.00000 -0.00006 0.00012 0.00005 2.06052 A76 2.10190 0.00001 0.00009 -0.00013 -0.00004 2.10186 A77 2.12082 -0.00001 -0.00002 0.00001 -0.00002 2.12080 A78 2.08086 -0.00001 0.00004 -0.00011 -0.00007 2.08079 A79 2.12048 -0.00001 -0.00004 0.00003 0.00000 2.12047 A80 2.08185 0.00002 0.00000 0.00007 0.00007 2.08192 A81 2.08076 -0.00005 -0.00002 -0.00008 -0.00010 2.08066 A82 2.05049 0.00002 0.00006 -0.00005 0.00000 2.05049 A83 2.15193 0.00003 -0.00003 0.00013 0.00010 2.15203 A84 3.13793 0.00030 0.00212 0.00292 0.00503 3.14296 A85 3.14289 -0.00006 -0.00102 0.00191 0.00089 3.14379 D1 -0.00018 0.00006 0.00056 0.00104 0.00160 0.00143 D2 3.11437 0.00003 -0.00014 0.00103 0.00089 3.11526 D3 0.00738 -0.00006 -0.00055 -0.00111 -0.00166 0.00572 D4 -3.11346 -0.00002 -0.00031 -0.00031 -0.00061 -3.11407 D5 1.27433 0.00002 -0.00029 0.00157 0.00128 1.27562 D6 -0.82624 0.00000 -0.00017 0.00146 0.00129 -0.82495 D7 -2.92575 -0.00001 -0.00036 0.00170 0.00134 -2.92441 D8 0.00025 0.00000 0.00011 -0.00021 -0.00010 0.00016 D9 3.12429 0.00000 -0.00060 0.00163 0.00102 3.12531 D10 -0.00087 0.00000 -0.00017 0.00035 0.00017 -0.00070 D11 -3.13206 0.00001 0.00021 -0.00013 0.00007 -3.13198 D12 -3.12297 -0.00001 0.00062 -0.00170 -0.00108 -3.12405 D13 0.02903 0.00001 0.00100 -0.00218 -0.00118 0.02785 D14 -1.54066 0.00001 -0.00098 0.00310 0.00211 -1.53855 D15 2.59824 0.00001 -0.00103 0.00314 0.00211 2.60036 D16 0.56148 0.00001 -0.00104 0.00324 0.00220 0.56368 D17 1.57946 0.00001 -0.00186 0.00534 0.00349 1.58295 D18 -0.56482 0.00001 -0.00190 0.00539 0.00349 -0.56133 D19 -2.60158 0.00002 -0.00191 0.00549 0.00357 -2.59801 D20 0.00044 0.00000 -0.00002 0.00001 -0.00001 0.00043 D21 3.13428 0.00000 -0.00005 0.00018 0.00013 3.13441 D22 -0.00094 0.00000 -0.00008 0.00019 0.00011 -0.00084 D23 -3.13464 0.00000 -0.00005 0.00002 -0.00003 -3.13467 D24 0.00105 0.00000 0.00015 -0.00031 -0.00017 0.00089 D25 3.13179 -0.00001 -0.00025 0.00018 -0.00006 3.13173 D26 -0.00710 -0.00004 -0.00041 -0.00068 -0.00108 -0.00818 D27 -3.12128 -0.00001 0.00031 -0.00068 -0.00037 -3.12165 D28 0.01313 -0.00001 -0.00003 -0.00021 -0.00024 0.01289 D29 -3.14120 0.00001 0.00019 0.00008 0.00027 -3.14093 D30 0.94132 0.00001 -0.00081 0.00154 0.00072 0.94204 D31 3.05193 0.00003 -0.00064 0.00127 0.00062 3.05256 D32 -1.11172 -0.00002 -0.00082 0.00118 0.00036 -1.11136 D33 3.06725 0.00001 -0.00087 0.00169 0.00082 3.06807 D34 -1.10531 0.00003 -0.00070 0.00141 0.00072 -1.10460 D35 1.01421 -0.00002 -0.00087 0.00133 0.00046 1.01467 D36 -1.13000 -0.00001 -0.00064 0.00104 0.00040 -1.12960 D37 0.98062 0.00001 -0.00047 0.00077 0.00030 0.98092 D38 3.10015 -0.00003 -0.00065 0.00068 0.00004 3.10019 D39 -1.06166 -0.00003 -0.00061 0.00080 0.00019 -1.06147 D40 1.07376 -0.00001 -0.00049 0.00072 0.00024 1.07400 D41 3.13789 -0.00002 -0.00063 0.00081 0.00018 3.13808 D42 3.11516 -0.00003 -0.00054 0.00074 0.00020 3.11536 D43 -1.03260 -0.00001 -0.00042 0.00067 0.00025 -1.03236 D44 1.03153 -0.00002 -0.00056 0.00075 0.00019 1.03172 D45 1.00193 0.00002 -0.00035 0.00079 0.00044 1.00237 D46 3.13734 0.00005 -0.00022 0.00072 0.00049 3.13784 D47 -1.08171 0.00003 -0.00037 0.00081 0.00044 -1.08127 D48 -0.00821 0.00001 0.00011 -0.00028 -0.00018 -0.00839 D49 -3.13780 0.00001 0.00038 -0.00093 -0.00056 -3.13836 D50 2.07325 0.00001 0.00000 -0.00001 -0.00001 2.07324 D51 -1.05634 0.00001 0.00027 -0.00066 -0.00039 -1.05673 D52 -2.10394 -0.00002 -0.00028 0.00012 -0.00016 -2.10410 D53 1.04966 -0.00002 -0.00001 -0.00053 -0.00054 1.04912 D54 1.01075 0.00001 -0.00037 0.00094 0.00057 1.01132 D55 3.10471 0.00001 -0.00036 0.00096 0.00060 3.10531 D56 -1.08961 -0.00001 -0.00041 0.00089 0.00047 -1.08914 D57 -1.13859 -0.00001 -0.00067 0.00146 0.00080 -1.13779 D58 0.95537 0.00000 -0.00066 0.00148 0.00083 0.95620 D59 3.04425 -0.00002 -0.00071 0.00141 0.00070 3.04494 D60 3.08449 0.00001 -0.00050 0.00130 0.00080 3.08530 D61 -1.10473 0.00002 -0.00049 0.00132 0.00083 -1.10390 D62 0.98414 0.00000 -0.00054 0.00125 0.00070 0.98484 D63 2.35971 0.00002 0.00136 -0.00214 -0.00078 2.35893 D64 -0.81176 -0.00002 0.00058 -0.00214 -0.00156 -0.81332 D65 -1.76492 0.00002 0.00167 -0.00261 -0.00094 -1.76585 D66 1.34680 -0.00001 0.00089 -0.00261 -0.00172 1.34508 D67 0.30053 0.00001 0.00158 -0.00253 -0.00096 0.29957 D68 -2.87094 -0.00002 0.00080 -0.00254 -0.00174 -2.87268 D69 -0.01298 0.00005 0.00045 0.00099 0.00144 -0.01154 D70 -3.14082 0.00004 0.00022 0.00068 0.00090 -3.13993 D71 3.10567 0.00001 0.00018 0.00010 0.00028 3.10595 D72 -0.02218 -0.00001 -0.00005 -0.00021 -0.00026 -0.02244 D73 2.88015 0.00000 -0.00057 0.00105 0.00048 2.88064 D74 -0.26330 0.00000 -0.00052 0.00103 0.00051 -0.26278 D75 -0.27589 0.00002 -0.00032 0.00138 0.00106 -0.27484 D76 2.86384 0.00002 -0.00028 0.00136 0.00109 2.86493 D77 3.13034 0.00000 0.00005 0.00002 0.00007 3.13041 D78 -0.02900 0.00001 0.00003 0.00016 0.00019 -0.02881 D79 -0.00942 0.00000 0.00000 0.00004 0.00004 -0.00938 D80 3.11442 0.00000 -0.00002 0.00017 0.00016 3.11458 D81 -3.13340 0.00000 -0.00004 -0.00004 -0.00008 -3.13348 D82 -0.00038 -0.00001 -0.00005 -0.00013 -0.00019 -0.00056 D83 0.00638 0.00000 0.00000 -0.00005 -0.00005 0.00633 D84 3.13940 -0.00001 -0.00001 -0.00015 -0.00016 3.13925 D85 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13865 0.00000 -0.00002 0.00006 0.00004 3.13869 D87 -3.11799 0.00000 0.00001 -0.00011 -0.00010 -3.11809 D88 0.01457 0.00000 0.00000 -0.00008 -0.00008 0.01449 D89 3.13882 0.00000 -0.00005 0.00002 -0.00003 3.13879 D90 0.00041 0.00000 0.00001 -0.00007 -0.00006 0.00034 D91 0.00623 0.00000 -0.00003 -0.00002 -0.00005 0.00617 D92 -3.13219 0.00000 0.00002 -0.00011 -0.00008 -3.13227 D93 3.14138 0.00000 0.00005 -0.00003 0.00002 3.14140 D94 0.00333 0.00000 0.00004 0.00004 0.00008 0.00341 D95 -0.00339 0.00000 -0.00001 0.00005 0.00005 -0.00335 D96 -3.14144 0.00000 -0.00002 0.00013 0.00011 -3.14133 D97 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D98 -3.13305 0.00001 0.00001 0.00010 0.00011 -3.13294 D99 3.13797 0.00000 0.00001 -0.00007 -0.00005 3.13792 D100 0.00498 0.00000 0.00002 0.00003 0.00005 0.00503 D101 -3.13022 0.00000 0.00017 -0.00038 -0.00021 -3.13043 D102 0.01174 0.00001 0.00022 -0.00029 -0.00007 0.01167 D103 0.00004 0.00000 -0.00008 0.00024 0.00015 0.00019 D104 -3.14119 0.00001 -0.00004 0.00033 0.00029 -3.14090 D105 -0.00871 0.00000 -0.00033 0.00081 0.00048 -0.00823 D106 3.13076 0.00000 -0.00011 0.00031 0.00020 3.13096 D107 -3.13873 0.00000 -0.00007 0.00018 0.00011 -3.13861 D108 0.00075 0.00000 0.00015 -0.00032 -0.00017 0.00057 D109 3.14086 0.00000 0.00001 -0.00005 -0.00004 3.14082 D110 -0.00073 0.00000 -0.00004 -0.00002 -0.00006 -0.00080 D111 -0.00110 -0.00001 -0.00004 -0.00014 -0.00018 -0.00128 D112 3.14049 -0.00001 -0.00009 -0.00011 -0.00021 3.14029 D113 -3.14096 0.00000 0.00006 -0.00010 -0.00004 -3.14100 D114 0.00062 0.00000 0.00000 0.00000 -0.00001 0.00061 D115 0.00064 0.00000 0.00011 -0.00013 -0.00002 0.00062 D116 -3.14097 0.00000 0.00005 -0.00003 0.00002 -3.14096 D117 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00014 D118 -3.14085 0.00000 -0.00003 -0.00001 -0.00004 -3.14089 D119 -3.14143 0.00000 0.00002 -0.00005 -0.00003 -3.14147 D120 0.00076 0.00000 0.00003 -0.00011 -0.00007 0.00069 D121 3.13866 0.00000 0.00013 -0.00031 -0.00018 3.13848 D122 -0.00085 0.00000 -0.00008 0.00018 0.00010 -0.00075 D123 -0.00352 0.00000 0.00012 -0.00026 -0.00014 -0.00367 D124 3.14015 0.00000 -0.00010 0.00024 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008715 0.000006 NO RMS Displacement 0.001778 0.000004 NO Predicted change in Energy=-1.226248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978612 7.978477 6.707793 2 9 0 -1.991502 10.824009 2.784956 3 9 0 2.388863 9.339200 -0.082706 4 8 0 1.103480 8.426983 4.470542 5 7 0 1.119925 11.245317 5.078384 6 7 0 2.162267 10.970637 5.910719 7 7 0 2.662599 12.727969 4.563321 8 7 0 -0.491288 7.369050 6.503739 9 7 0 3.759243 4.164816 12.005131 10 6 0 3.055279 11.884766 5.560432 11 6 0 1.441098 12.292325 4.287651 12 6 0 -0.096789 10.448859 5.110418 13 6 0 -0.042778 9.199510 4.173018 14 6 0 -1.347245 8.338718 4.379109 15 6 0 -1.370844 7.106201 3.450982 16 6 0 -1.472593 7.889022 5.816097 17 6 0 -2.190946 7.268720 8.070640 18 6 0 -0.870584 7.016794 7.789832 19 6 0 2.975469 4.651169 11.294699 20 6 0 0.118244 6.415538 8.702190 21 6 0 -0.123604 6.331087 10.085509 22 6 0 0.805900 5.751814 10.937714 23 6 0 2.011634 5.246711 10.419118 24 6 0 2.268471 5.331976 9.040168 25 6 0 1.329240 5.910626 8.196360 26 6 0 0.080096 9.647139 2.713029 27 6 0 1.194041 9.283516 1.947755 28 6 0 1.298741 9.707577 0.629087 29 6 0 0.330793 10.492205 0.015876 30 6 0 -0.785177 10.862451 0.765639 31 6 0 -0.887297 10.438342 2.083341 32 1 0 4.019846 11.949290 6.045562 33 1 0 0.766107 12.699923 3.548890 34 1 0 0.926570 7.981852 5.323963 35 1 0 -2.205617 8.971884 4.143035 36 1 0 -2.741227 7.063004 8.976663 37 1 0 -1.038211 6.735262 10.505219 38 1 0 0.609118 5.695055 12.002488 39 1 0 3.197413 4.942949 8.638003 40 1 0 1.525986 5.967955 7.132588 41 1 0 1.970766 8.671921 2.386746 42 1 0 0.448487 10.802578 -1.015801 43 1 0 -1.574444 11.473245 0.342509 44 1 0 -0.936158 11.089916 4.839344 45 1 0 -0.226490 10.124276 6.142988 46 1 0 -0.491638 6.481993 3.625000 47 1 0 -2.266052 6.508202 3.639811 48 1 0 -1.379940 7.412182 2.402407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945713 0.000000 3 F 8.761976 5.442035 0.000000 4 O 4.676529 4.262141 4.818342 0.000000 5 N 5.488645 3.888225 5.646268 2.883183 0.000000 6 N 6.001415 5.200548 6.215632 3.108909 1.361877 7 N 7.679823 5.333695 5.757105 4.575799 2.200770 8 N 2.569011 5.293083 7.453725 2.792203 4.433180 9 N 9.381071 12.744706 13.219984 9.054787 10.250820 10 C 7.278967 5.856490 6.226478 4.117480 2.094483 11 C 6.633265 4.024524 5.359033 3.884366 1.350791 12 C 4.118166 3.022987 5.863305 2.436815 1.454567 13 C 4.066341 2.891926 4.903425 1.413940 2.521288 14 C 2.865990 3.022096 5.904850 2.454018 3.876111 15 C 3.735318 3.827650 5.622156 2.984334 5.097515 16 C 1.752488 4.251027 7.197898 2.955685 4.304659 17 C 1.726709 6.373249 9.578026 5.015528 5.977356 18 C 2.557230 6.387497 8.831445 4.111356 5.403192 19 C 8.219597 11.627144 12.319378 8.020613 9.250319 20 C 4.001364 7.674588 9.532990 4.787843 6.120629 21 C 4.719527 8.773452 10.897423 6.117709 7.125119 22 C 6.096950 10.001004 11.697212 7.004955 8.037969 23 C 6.792573 10.267024 11.277370 6.806206 8.080957 24 C 6.322644 9.350801 9.964897 5.640723 7.209889 25 C 5.004941 8.028197 9.023351 4.501638 6.182598 26 C 5.300779 2.383635 3.638869 2.371697 3.038144 27 C 6.463135 3.636167 2.356581 2.665765 3.695266 28 C 7.631265 4.088996 1.353040 4.053989 4.710930 29 C 7.877356 3.629181 2.361100 4.970537 5.178697 30 C 6.959716 2.352518 3.621397 4.819215 4.730304 31 C 5.640043 1.363918 4.078369 3.702362 3.694649 32 H 8.073681 6.930665 6.857722 4.836582 3.136966 33 H 6.803942 3.421558 5.207330 4.384207 2.140191 34 H 4.143120 4.799954 5.763051 0.978655 3.278399 35 H 2.856984 2.306641 6.253084 3.369614 4.135530 36 H 2.458092 7.283164 10.656973 6.078432 6.899045 37 H 4.441980 8.788007 11.429326 6.623148 7.378935 38 H 6.791143 10.864266 12.747517 8.027330 8.888731 39 H 7.147268 9.786208 9.799568 5.821579 7.530384 40 H 4.951167 7.406476 8.010638 3.648537 5.677604 41 H 6.606712 4.526547 2.591961 2.270327 3.819844 42 H 8.909234 4.516610 2.603306 6.014352 6.147027 43 H 7.396075 2.561444 4.521367 5.787196 5.453447 44 H 4.164585 2.324859 6.192524 3.374514 2.075757 45 H 3.535199 3.857625 6.798212 2.728863 2.050109 46 H 4.234160 4.669943 5.496181 2.653739 5.234378 47 H 3.475912 4.408213 6.598478 3.965549 5.997882 48 H 4.627395 3.487250 4.908468 3.387385 5.301236 6 7 8 9 10 6 N 0.000000 7 N 2.270249 0.000000 8 N 4.512700 6.513849 0.000000 9 N 9.274232 11.397840 7.655027 0.000000 10 C 1.325067 1.363606 5.818905 10.081038 0.000000 11 C 2.213886 1.325836 5.734440 11.445073 2.095628 12 C 2.452768 3.620480 3.403262 10.094317 3.492832 13 C 3.319446 4.463342 2.997333 10.057112 4.328218 14 C 4.646451 5.947967 2.487362 10.082355 5.775137 15 C 5.785072 7.007870 3.187795 10.399182 6.846535 16 C 4.766290 6.487270 1.306209 8.918853 6.044250 17 C 6.109003 8.103184 2.313889 7.779408 7.425086 18 C 5.325610 7.450589 1.386357 6.880248 6.639260 19 C 8.341715 10.518747 6.508347 1.164282 9.231095 20 C 5.720076 7.965599 2.472630 5.406666 6.957677 21 C 6.646766 8.898179 3.747217 4.842951 7.837408 22 C 7.372010 9.630522 4.894720 3.518547 8.460967 23 C 7.287777 9.522780 5.108731 2.596164 8.292153 24 C 6.449747 8.654375 4.266077 3.517907 7.461011 25 C 5.614428 7.839195 2.882063 4.843501 6.754086 26 C 4.038850 4.425428 4.459333 11.398909 4.686832 27 C 4.414626 4.567505 5.221351 11.572906 4.825157 28 C 5.498786 5.144032 6.571488 12.891495 5.669545 29 C 6.191315 5.578102 7.247226 13.983288 6.332785 30 C 5.930513 5.457994 6.724285 13.850496 6.227702 31 C 4.922601 4.898413 5.396044 12.624950 5.452175 32 H 2.103935 2.155342 6.445064 9.807263 1.081621 33 H 3.243136 2.150939 6.223373 12.382040 3.154535 34 H 3.286954 5.110577 1.943636 8.199500 4.451972 35 H 5.118412 6.163144 3.328802 10.977249 6.178263 36 H 6.979532 8.987255 3.357267 7.734805 8.277651 37 H 7.020747 9.214916 4.088111 5.645573 8.229518 38 H 8.206929 10.441258 5.852298 3.502132 9.262630 39 H 6.696464 8.803159 4.903832 3.501242 7.594766 40 H 5.188896 7.320574 2.535333 5.655123 6.310234 41 H 4.211788 4.654850 4.970796 10.771535 4.644440 42 H 7.137365 6.303652 8.319602 14.985515 7.156350 43 H 6.724626 6.110819 7.481871 14.760694 6.987876 44 H 3.280596 3.963641 4.100361 11.016002 4.133197 45 H 2.544885 4.197785 2.791330 9.260990 3.769443 46 H 5.693475 7.059877 3.012309 9.678114 6.746590 47 H 6.684337 7.989366 3.477489 10.572332 7.804665 48 H 6.125201 7.019206 4.196723 11.365249 7.046155 11 12 13 14 15 11 C 0.000000 12 C 2.537796 0.000000 13 C 3.432278 1.562852 0.000000 14 C 4.838826 2.559521 1.576411 0.000000 15 C 5.958433 3.943388 2.582062 1.543073 0.000000 16 C 5.496801 2.990583 2.541940 1.510919 2.493378 17 C 7.262187 4.823038 4.851189 3.934988 4.694701 18 C 6.740947 4.422339 4.304748 3.688864 4.368509 19 C 10.480471 9.016502 8.973047 8.950378 9.297393 20 C 7.468248 5.405066 5.318818 4.953313 5.501780 21 C 8.461667 6.458196 6.572057 6.171781 6.795098 22 C 9.349070 7.538864 7.639894 7.371798 7.913516 23 C 9.357408 7.725936 7.671962 7.571281 7.965788 24 C 8.468614 6.871673 6.632409 6.621131 6.901557 25 C 7.484424 5.670287 5.374614 5.256483 5.589138 26 C 3.365824 2.534071 1.532004 2.554425 3.017643 27 C 3.819566 3.609252 2.547268 3.641738 3.684974 28 C 4.481772 4.751771 3.823252 4.789330 4.675141 29 C 4.766684 5.112638 4.369490 5.146952 5.114738 30 C 4.405158 4.418375 3.863517 4.443232 4.654405 31 C 3.703736 3.128611 2.571899 3.144920 3.634202 32 H 3.139723 4.480231 5.250964 6.679743 7.697201 33 H 1.080517 2.872324 3.646466 4.916872 5.988812 34 H 4.463055 2.679364 1.935717 2.488039 3.090782 35 H 4.934043 2.750353 2.174991 1.092444 2.157906 36 H 8.174624 5.779699 5.909424 4.970728 5.693239 37 H 8.699774 6.616718 6.867327 6.340016 7.071810 38 H 10.185032 8.402237 8.602719 8.302543 8.890435 39 H 8.719148 7.321931 6.968016 7.093895 7.242501 40 H 6.935310 5.176975 4.654355 4.632237 4.820939 41 H 4.123265 3.853658 2.742896 3.884550 3.840630 42 H 5.597431 6.160601 5.452982 6.196799 6.076621 43 H 5.032746 5.095663 4.710485 5.115762 5.364246 44 H 2.720570 1.090401 2.194482 2.819557 4.241048 45 H 3.305081 1.090127 2.183969 2.748741 4.203001 46 H 6.159102 4.254221 2.808326 2.179029 1.092209 47 H 6.900633 4.732564 3.531345 2.177511 1.093003 48 H 5.943753 4.266287 2.849142 2.183320 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.446174 0.000000 18 C 2.240273 1.373199 0.000000 19 C 7.764279 6.628573 5.715978 0.000000 20 C 3.609909 2.541482 1.473664 4.242386 0.000000 21 C 4.740760 3.035253 2.509643 3.726730 1.406838 22 C 5.999179 4.416130 3.784169 2.458839 2.431249 23 C 6.348972 5.221643 4.284101 1.431883 2.810503 24 C 5.561355 4.957556 3.775661 2.458913 2.431422 25 C 4.174921 3.775173 2.495616 3.727735 1.406169 26 C 3.889839 6.286374 5.796243 10.343498 6.805494 27 C 4.900982 7.280608 6.597770 10.582886 7.416537 28 C 6.155690 8.573369 7.951261 11.921995 8.798073 29 C 6.608429 9.034890 8.599778 12.973969 9.597731 30 C 5.900928 8.261605 8.008474 12.789980 9.142212 31 C 4.557968 6.898822 6.653669 11.543892 7.810456 32 H 6.834129 8.036331 7.161585 9.050234 7.273416 33 H 5.770335 7.660832 7.277519 11.386890 8.152896 34 H 2.450877 4.215650 3.200252 7.137305 3.810400 35 H 2.123453 4.281012 4.347852 9.831507 5.720238 36 H 3.504414 1.079818 2.215854 6.623508 2.944677 37 H 4.848475 2.746006 2.735084 4.590899 2.165762 38 H 6.886105 5.077028 4.656499 2.681470 3.413506 39 H 6.200924 5.896230 4.644226 2.681870 3.413785 40 H 3.796725 4.048149 2.697329 4.599793 2.155393 41 H 4.922408 7.182998 6.325034 9.824841 6.957581 42 H 7.671649 10.100405 9.675293 13.991922 10.667452 43 H 6.543485 8.819417 8.707353 13.681845 9.916141 44 H 3.389327 5.159196 5.029911 9.921184 6.154929 45 H 2.579920 3.965997 3.575387 8.169918 4.519191 46 H 2.782608 4.823929 4.216092 8.613770 5.114120 47 H 2.696751 4.496251 4.407797 9.461471 5.596529 48 H 3.448078 5.727755 5.425875 10.279379 6.551726 21 22 23 24 25 21 C 0.000000 22 C 1.387728 0.000000 23 C 2.417934 1.406366 0.000000 24 C 2.795171 2.432295 1.405254 0.000000 25 C 2.420005 2.795376 2.418077 1.388885 0.000000 26 C 8.086479 9.129392 9.081763 7.965068 6.751949 27 C 8.756487 9.666589 9.419567 8.189712 7.102094 28 C 10.141384 11.052546 10.782034 9.530611 8.466487 29 C 10.904994 11.915687 11.771486 10.574517 9.429109 30 C 10.384166 11.494401 11.512965 10.410512 9.176435 31 C 9.027040 10.160235 10.239239 9.188650 7.923525 32 H 8.065578 8.524747 8.251393 7.471535 6.952033 33 H 9.169571 10.142609 10.212822 9.311169 8.246857 34 H 5.147836 6.041675 5.883789 4.757386 3.564097 35 H 6.828000 8.099738 8.429196 7.566261 6.188373 36 H 2.935506 4.259935 5.288600 5.300714 4.301807 37 H 1.084445 2.134237 3.394813 3.879399 3.408178 38 H 2.148540 1.084291 2.162204 3.414765 3.879646 39 H 3.879608 3.415007 2.161184 1.084441 2.149772 40 H 3.401874 3.878689 3.399607 2.143505 1.083331 41 H 8.314856 9.110598 8.732281 7.450630 6.464358 42 H 11.981678 12.981699 12.808922 11.591478 10.467609 43 H 11.111830 12.274330 12.376095 11.319561 10.052716 44 H 7.129442 8.289766 8.600372 7.814758 6.574696 45 H 5.471959 6.570666 6.861860 6.130630 4.938773 46 H 6.472742 7.462744 7.345225 6.185853 4.953725 47 H 6.794739 7.954144 8.114738 7.149074 5.834841 48 H 7.859847 8.965834 8.969933 7.854809 6.569948 26 27 28 29 30 26 C 0.000000 27 C 1.399550 0.000000 28 C 2.414863 1.389128 0.000000 29 C 2.837538 2.436860 1.388737 0.000000 30 C 2.453163 2.794233 2.386440 1.394495 0.000000 31 C 1.399413 2.384109 2.725368 2.400220 1.388033 32 H 5.650425 5.646552 6.462809 7.217294 7.221292 33 H 3.238636 3.797182 4.214627 4.188760 3.678216 34 H 3.210401 3.628312 5.015825 5.901916 5.657406 35 H 2.779455 4.058823 5.016932 5.077223 4.122948 36 H 7.339668 8.355989 9.643503 10.074346 9.256503 37 H 8.393322 9.203626 10.575159 11.225645 10.580980 38 H 10.109049 10.691905 12.080156 12.913907 12.446398 39 H 8.182444 8.222739 9.510488 10.646729 10.624295 40 H 5.929544 6.163248 7.505461 8.517330 8.356770 41 H 2.152242 1.081695 2.147922 3.409395 3.875775 42 H 3.921088 3.412634 2.151189 1.083763 2.167728 43 H 3.419288 3.877659 3.384508 2.167730 1.083997 44 H 2.763257 4.020213 4.963053 5.022775 4.082843 45 H 3.476531 4.508299 5.736120 6.163395 5.456456 46 H 3.343160 3.674669 4.752404 5.457469 5.239325 47 H 4.026942 4.747385 5.657580 5.979029 5.423406 48 H 2.687606 3.214651 3.948270 4.255429 3.864856 31 32 33 34 35 31 C 0.000000 32 H 6.485539 0.000000 33 H 3.161697 4.169369 0.000000 34 H 4.452649 5.082286 5.043493 0.000000 35 H 2.851457 7.158279 4.804417 3.490753 0.000000 36 H 7.896066 8.841903 8.575369 5.257304 5.224429 37 H 9.201283 8.524000 9.339339 5.679769 6.844173 38 H 11.096283 9.286199 10.979805 7.066323 8.968352 39 H 9.478808 7.515715 9.590671 5.037313 8.101222 40 H 7.162624 6.570946 7.664182 2.772401 5.646758 41 H 3.373547 5.322294 4.361947 3.192770 4.540562 42 H 3.394359 7.995774 4.953505 6.955406 6.083527 43 H 2.138619 8.002969 4.154972 6.577217 4.593385 44 H 2.832400 5.172568 2.674901 3.655773 2.565626 45 H 4.125050 4.622936 3.787948 2.567164 3.040521 46 H 4.264499 7.490257 6.344317 2.673456 3.066861 47 H 4.446297 8.654802 6.894901 3.898827 2.515276 48 H 3.082555 7.938238 5.820665 3.765634 2.478749 36 37 38 39 40 36 H 0.000000 37 H 2.311744 0.000000 38 H 4.717172 2.457140 0.000000 39 H 6.314806 4.963809 4.310998 0.000000 40 H 4.775861 4.305637 4.962967 2.471959 0.000000 41 H 8.259449 8.872102 10.157672 7.381606 5.480171 42 H 11.135890 12.308015 13.985294 11.622727 9.535766 43 H 9.765256 11.225716 13.195095 11.585793 9.275023 44 H 6.049108 7.146717 9.099617 8.324748 6.128263 45 H 4.870832 5.583311 7.392562 6.692859 4.617952 46 H 5.834254 6.906540 8.486061 6.411549 4.078997 47 H 5.386612 6.978035 8.880438 7.568447 5.183716 48 H 6.722788 8.138216 9.953212 8.119848 5.736272 41 42 43 44 45 41 H 0.000000 42 H 4.293526 0.000000 43 H 4.959318 2.527261 0.000000 44 H 4.506899 6.023498 4.558056 0.000000 45 H 4.587659 7.222462 6.105920 1.770756 0.000000 46 H 3.520297 6.410018 6.071228 4.785936 4.435852 47 H 4.919602 6.890944 6.000181 4.919309 4.847855 48 H 3.579723 5.149959 4.557768 4.434110 4.762126 46 47 48 46 H 0.000000 47 H 1.774669 0.000000 48 H 1.774560 1.770181 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): 0.2268184 0.0712597 0.0648403 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 3103.2225246970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000617 0.000542 -0.000855 Rot= 1.000000 -0.000023 -0.000009 0.000016 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3078 2976. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2957 920. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409031 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014666 0.000027186 0.000026608 2 9 0.000034015 -0.000015840 -0.000010075 3 9 0.000071656 -0.000025858 -0.000038332 4 8 0.000065827 -0.000046427 0.000052494 5 7 0.000040020 0.000107152 -0.000051299 6 7 0.000004048 -0.000005636 0.000021521 7 7 0.000058161 0.000071851 -0.000016196 8 7 -0.000030343 0.000004177 0.000032743 9 7 0.000038388 0.000040194 0.000096773 10 6 -0.000014744 -0.000059421 0.000021741 11 6 -0.000046494 -0.000060502 -0.000010442 12 6 -0.000053754 -0.000051993 0.000027612 13 6 -0.000030789 0.000023109 -0.000074362 14 6 -0.000080754 -0.000017611 -0.000027413 15 6 0.000013765 -0.000004498 -0.000007507 16 6 0.000041149 -0.000020185 -0.000010663 17 6 -0.000003960 -0.000011454 -0.000057336 18 6 0.000027517 0.000000124 0.000030966 19 6 -0.000033847 -0.000103311 -0.000173784 20 6 -0.000004857 0.000004267 -0.000018297 21 6 -0.000032969 0.000010443 -0.000014283 22 6 0.000033433 -0.000011571 0.000037425 23 6 -0.000035297 0.000059420 0.000073803 24 6 0.000070071 -0.000030160 0.000002202 25 6 -0.000027119 0.000017869 0.000008451 26 6 -0.000058353 0.000017206 0.000014908 27 6 0.000012580 0.000016550 -0.000015669 28 6 -0.000067617 0.000027778 0.000065685 29 6 -0.000005786 -0.000010988 -0.000012239 30 6 -0.000003127 0.000009382 -0.000015776 31 6 -0.000003946 0.000019011 0.000058081 32 1 -0.000000775 -0.000002245 -0.000006122 33 1 -0.000014071 -0.000009579 0.000019422 34 1 0.000044727 0.000003510 -0.000016384 35 1 0.000011369 0.000004672 0.000020858 36 1 -0.000002767 0.000010174 -0.000012843 37 1 0.000012855 -0.000014521 -0.000005126 38 1 0.000001998 0.000002793 -0.000019068 39 1 -0.000018567 0.000007615 0.000003647 40 1 -0.000003817 -0.000008514 0.000007322 41 1 0.000001492 -0.000012479 -0.000013549 42 1 -0.000006942 0.000002799 0.000001620 43 1 0.000012258 -0.000002930 0.000000281 44 1 0.000029895 0.000002091 -0.000011093 45 1 -0.000002646 0.000020336 -0.000006218 46 1 -0.000015306 -0.000003095 -0.000009422 47 1 0.000000024 0.000013534 0.000000846 48 1 -0.000011937 0.000005574 0.000028487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173784 RMS 0.000036222 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 0.000135808 RMS 0.000023214 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.77D-07 DEPred=-1.23D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 3.5676D-01 3.3105D-02 Trust test= 6.33D-01 RLast= 1.10D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00183 0.00232 0.00338 0.00713 0.00877 Eigenvalues --- 0.00903 0.01085 0.01203 0.01501 0.01557 Eigenvalues --- 0.01728 0.01742 0.01891 0.02017 0.02020 Eigenvalues --- 0.02082 0.02092 0.02101 0.02121 0.02128 Eigenvalues --- 0.02129 0.02133 0.02158 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02244 0.02311 0.02427 0.02446 0.02501 Eigenvalues --- 0.02880 0.04345 0.04431 0.04957 0.05092 Eigenvalues --- 0.05430 0.05512 0.05583 0.05963 0.06147 Eigenvalues --- 0.07020 0.07970 0.08026 0.09682 0.12741 Eigenvalues --- 0.15689 0.15944 0.15987 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16066 0.16544 0.17772 Eigenvalues --- 0.18263 0.19086 0.20478 0.22018 0.22046 Eigenvalues --- 0.22383 0.22906 0.22985 0.23359 0.23652 Eigenvalues --- 0.23854 0.24226 0.24617 0.24812 0.24997 Eigenvalues --- 0.25000 0.25012 0.25039 0.25260 0.25716 Eigenvalues --- 0.26651 0.27858 0.28215 0.28615 0.29058 Eigenvalues --- 0.30002 0.31935 0.32275 0.34289 0.34428 Eigenvalues --- 0.34482 0.34575 0.34791 0.34938 0.35219 Eigenvalues --- 0.35309 0.35384 0.35393 0.35421 0.35465 Eigenvalues --- 0.35527 0.35702 0.35810 0.35913 0.35953 Eigenvalues --- 0.37177 0.38136 0.40538 0.41148 0.41866 Eigenvalues --- 0.42428 0.42536 0.44424 0.44775 0.45107 Eigenvalues --- 0.46039 0.46076 0.46198 0.46387 0.46693 Eigenvalues --- 0.47174 0.47489 0.48157 0.49066 0.50686 Eigenvalues --- 0.51170 0.52093 0.52795 0.54355 0.58461 Eigenvalues --- 0.62034 0.63504 1.25474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.26722069D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66481 0.23233 0.04187 0.03726 0.02372 Iteration 1 RMS(Cart)= 0.00175698 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31172 0.00000 0.00005 -0.00011 -0.00005 3.31167 R2 3.26301 -0.00003 -0.00002 -0.00006 -0.00008 3.26293 R3 2.57743 -0.00004 -0.00004 0.00000 -0.00004 2.57739 R4 2.55688 0.00009 0.00010 -0.00003 0.00006 2.55694 R5 2.67196 0.00012 0.00008 0.00011 0.00019 2.67215 R6 1.84939 -0.00002 0.00004 -0.00014 -0.00009 1.84930 R7 2.57357 0.00000 0.00001 -0.00004 -0.00003 2.57355 R8 2.55263 -0.00005 -0.00007 0.00006 -0.00001 2.55261 R9 2.74873 0.00004 0.00003 0.00008 0.00011 2.74884 R10 2.50401 -0.00002 0.00000 -0.00001 -0.00001 2.50400 R11 2.57684 0.00005 -0.00001 0.00010 0.00009 2.57693 R12 2.50547 0.00006 0.00006 -0.00002 0.00004 2.50551 R13 2.46838 0.00002 -0.00005 0.00013 0.00007 2.46845 R14 2.61983 0.00001 0.00001 0.00000 0.00001 2.61984 R15 2.20017 0.00007 -0.00001 0.00006 0.00005 2.20023 R16 2.04397 -0.00001 0.00001 -0.00005 -0.00003 2.04393 R17 2.04188 -0.00001 0.00002 -0.00007 -0.00005 2.04183 R18 2.95336 0.00001 0.00000 0.00002 0.00002 2.95339 R19 2.06056 -0.00002 0.00003 -0.00011 -0.00008 2.06047 R20 2.06004 -0.00001 0.00002 -0.00008 -0.00006 2.05998 R21 2.97899 0.00006 -0.00014 0.00037 0.00024 2.97922 R22 2.89507 -0.00003 -0.00006 0.00008 0.00002 2.89509 R23 2.91599 -0.00001 0.00002 -0.00007 -0.00005 2.91594 R24 2.85522 0.00001 0.00002 -0.00004 -0.00002 2.85520 R25 2.06442 -0.00001 0.00005 -0.00012 -0.00008 2.06434 R26 2.06398 -0.00001 0.00003 -0.00009 -0.00006 2.06392 R27 2.06548 -0.00001 0.00004 -0.00012 -0.00008 2.06540 R28 2.06423 -0.00003 0.00001 -0.00008 -0.00008 2.06416 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04056 -0.00001 0.00002 -0.00006 -0.00005 2.04051 R31 2.78482 0.00001 -0.00002 0.00006 0.00004 2.78486 R32 2.70587 -0.00002 0.00004 -0.00012 -0.00008 2.70578 R33 2.65854 0.00001 -0.00002 0.00007 0.00005 2.65859 R34 2.65727 -0.00001 -0.00006 0.00012 0.00006 2.65734 R35 2.62243 0.00004 0.00004 -0.00004 0.00001 2.62243 R36 2.04930 -0.00002 0.00002 -0.00010 -0.00007 2.04923 R37 2.65765 -0.00001 -0.00004 0.00008 0.00004 2.65769 R38 2.04901 -0.00002 0.00000 -0.00006 -0.00005 2.04896 R39 2.65555 0.00000 -0.00002 0.00005 0.00003 2.65558 R40 2.62461 0.00003 0.00004 -0.00004 0.00000 2.62461 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00005 2.04925 R42 2.04720 -0.00001 0.00002 -0.00007 -0.00005 2.04715 R43 2.64477 0.00002 0.00001 0.00000 0.00002 2.64478 R44 2.64451 -0.00003 0.00000 -0.00007 -0.00006 2.64445 R45 2.62507 -0.00002 -0.00003 0.00002 -0.00001 2.62506 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62433 0.00000 -0.00003 0.00006 0.00003 2.62436 R48 2.63521 0.00000 0.00003 -0.00007 -0.00004 2.63518 R49 2.04801 0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.62300 0.00002 0.00002 0.00000 0.00002 2.62302 R51 2.04846 -0.00001 0.00002 -0.00007 -0.00005 2.04841 A1 1.55940 -0.00001 -0.00004 0.00002 -0.00002 1.55938 A2 1.86028 0.00007 0.00004 0.00026 0.00030 1.86058 A3 1.90935 0.00003 0.00003 0.00003 0.00006 1.90941 A4 2.11334 -0.00002 -0.00010 0.00013 0.00003 2.11338 A5 2.26035 -0.00001 0.00006 -0.00015 -0.00008 2.26027 A6 1.78760 -0.00001 -0.00004 -0.00001 -0.00004 1.78755 A7 1.78664 -0.00004 -0.00004 -0.00002 -0.00006 1.78657 A8 1.96489 0.00001 0.00004 -0.00008 -0.00004 1.96485 A9 2.01067 0.00002 0.00004 0.00001 0.00005 2.01072 A10 2.12185 -0.00001 0.00000 -0.00004 -0.00004 2.12181 A11 2.15064 -0.00001 -0.00004 0.00003 -0.00001 2.15063 A12 1.93053 0.00000 0.00001 -0.00001 0.00000 1.93053 A13 2.14610 -0.00002 0.00004 -0.00017 -0.00013 2.14597 A14 2.20650 0.00002 -0.00005 0.00018 0.00013 2.20663 A15 1.97752 0.00001 -0.00003 0.00009 0.00007 1.97758 A16 1.89285 -0.00002 -0.00004 -0.00013 -0.00017 1.89268 A17 1.85815 0.00000 -0.00015 0.00037 0.00022 1.85838 A18 1.92567 0.00000 0.00009 -0.00022 -0.00013 1.92553 A19 1.91158 0.00001 0.00003 0.00006 0.00009 1.91167 A20 1.89540 0.00000 0.00010 -0.00018 -0.00008 1.89533 A21 1.91619 0.00001 -0.00008 0.00016 0.00008 1.91627 A22 1.92302 0.00003 0.00012 0.00008 0.00021 1.92322 A23 1.87041 -0.00001 -0.00009 0.00034 0.00025 1.87066 A24 1.90657 -0.00001 -0.00007 -0.00004 -0.00011 1.90646 A25 1.91857 -0.00003 0.00006 -0.00037 -0.00030 1.91826 A26 1.92891 0.00001 0.00005 -0.00017 -0.00012 1.92879 A27 1.94999 0.00000 0.00011 -0.00006 0.00005 1.95004 A28 1.93425 0.00004 0.00012 -0.00009 0.00003 1.93428 A29 1.88122 -0.00002 -0.00015 0.00016 0.00001 1.88122 A30 1.91033 -0.00001 -0.00011 0.00028 0.00017 1.91050 A31 1.89752 0.00001 0.00004 -0.00011 -0.00007 1.89745 A32 1.88898 -0.00002 -0.00001 -0.00019 -0.00020 1.88878 A33 1.92660 0.00003 0.00000 0.00018 0.00018 1.92678 A34 1.92369 -0.00001 0.00002 -0.00014 -0.00012 1.92357 A35 1.93239 -0.00002 -0.00001 -0.00009 -0.00009 1.93230 A36 1.89558 0.00000 -0.00002 0.00004 0.00002 1.89560 A37 1.89624 0.00000 0.00001 0.00005 0.00006 1.89630 A38 1.88838 0.00001 0.00000 -0.00005 -0.00005 1.88833 A39 1.98020 0.00000 0.00000 0.00003 0.00003 1.98023 A40 2.14126 -0.00009 -0.00018 0.00012 -0.00006 2.14120 A41 2.16137 0.00009 0.00018 -0.00016 0.00002 2.16138 A42 1.93117 0.00004 0.00005 0.00001 0.00006 1.93123 A43 2.10376 -0.00003 -0.00002 -0.00008 -0.00010 2.10366 A44 2.24801 -0.00001 -0.00002 0.00006 0.00004 2.24805 A45 1.98904 -0.00003 -0.00006 0.00003 -0.00003 1.98901 A46 2.08797 0.00003 0.00002 0.00004 0.00006 2.08803 A47 2.20611 0.00000 0.00003 -0.00007 -0.00003 2.20608 A48 2.11519 0.00000 0.00001 -0.00003 -0.00002 2.11517 A49 2.09631 0.00001 0.00002 0.00000 0.00002 2.09634 A50 2.07168 -0.00002 -0.00003 0.00003 0.00000 2.07168 A51 2.11034 0.00000 0.00001 -0.00001 0.00000 2.11034 A52 2.09806 0.00000 -0.00003 0.00008 0.00005 2.09811 A53 2.07465 -0.00001 0.00002 -0.00007 -0.00005 2.07460 A54 2.09176 0.00000 0.00002 -0.00008 -0.00005 2.09171 A55 2.09826 0.00000 0.00002 -0.00006 -0.00004 2.09821 A56 2.09313 0.00000 -0.00004 0.00014 0.00009 2.09322 A57 2.09554 0.00002 0.00004 -0.00005 -0.00001 2.09552 A58 2.09700 -0.00003 0.00001 -0.00010 -0.00009 2.09691 A59 2.09065 0.00001 -0.00005 0.00015 0.00010 2.09075 A60 2.09192 -0.00001 0.00002 -0.00011 -0.00009 2.09183 A61 2.09290 0.00001 -0.00003 0.00013 0.00010 2.09299 A62 2.09836 0.00000 0.00001 -0.00001 -0.00001 2.09836 A63 2.10998 0.00002 0.00002 0.00002 0.00004 2.11002 A64 2.08361 -0.00001 -0.00002 0.00003 0.00001 2.08362 A65 2.08956 -0.00001 0.00000 -0.00005 -0.00005 2.08951 A66 2.10484 0.00001 -0.00005 0.00017 0.00012 2.10496 A67 2.13953 -0.00001 0.00003 -0.00012 -0.00009 2.13944 A68 2.03876 0.00000 0.00002 -0.00005 -0.00003 2.03873 A69 2.09410 0.00000 -0.00002 0.00003 0.00002 2.09411 A70 2.09038 0.00001 0.00003 0.00000 0.00004 2.09042 A71 2.09871 -0.00001 -0.00002 -0.00004 -0.00005 2.09866 A72 2.06803 -0.00001 -0.00003 0.00001 -0.00003 2.06801 A73 2.07498 0.00001 -0.00002 0.00006 0.00005 2.07503 A74 2.14017 0.00000 0.00005 -0.00007 -0.00002 2.14015 A75 2.06052 -0.00001 -0.00004 0.00006 0.00001 2.06054 A76 2.10186 0.00001 0.00005 -0.00004 0.00001 2.10187 A77 2.12080 0.00000 -0.00001 -0.00001 -0.00002 2.12078 A78 2.08079 0.00000 0.00003 -0.00006 -0.00003 2.08076 A79 2.12047 -0.00001 -0.00002 -0.00001 -0.00003 2.12045 A80 2.08192 0.00001 -0.00002 0.00007 0.00006 2.08198 A81 2.08066 -0.00001 0.00003 -0.00012 -0.00009 2.08056 A82 2.05049 0.00002 0.00001 0.00004 0.00005 2.05054 A83 2.15203 0.00000 -0.00004 0.00008 0.00004 2.15208 A84 3.14296 -0.00014 -0.00122 -0.00125 -0.00247 3.14049 A85 3.14379 -0.00012 -0.00056 -0.00285 -0.00341 3.14038 D1 0.00143 -0.00002 -0.00046 0.00075 0.00028 0.00171 D2 3.11526 -0.00002 -0.00041 0.00030 -0.00010 3.11516 D3 0.00572 0.00002 0.00048 -0.00078 -0.00031 0.00541 D4 -3.11407 0.00000 0.00014 -0.00034 -0.00020 -3.11427 D5 1.27562 0.00000 -0.00025 0.00068 0.00044 1.27605 D6 -0.82495 0.00000 -0.00019 0.00058 0.00039 -0.82457 D7 -2.92441 -0.00003 -0.00027 0.00053 0.00026 -2.92415 D8 0.00016 0.00000 0.00007 -0.00019 -0.00011 0.00004 D9 3.12531 -0.00001 -0.00050 0.00082 0.00032 3.12564 D10 -0.00070 0.00000 -0.00011 0.00014 0.00004 -0.00066 D11 -3.13198 0.00001 0.00008 0.00014 0.00022 -3.13176 D12 -3.12405 0.00000 0.00053 -0.00098 -0.00045 -3.12450 D13 0.02785 0.00001 0.00072 -0.00098 -0.00026 0.02759 D14 -1.53855 -0.00001 -0.00087 0.00185 0.00098 -1.53757 D15 2.60036 0.00001 -0.00094 0.00216 0.00123 2.60158 D16 0.56368 0.00001 -0.00095 0.00223 0.00128 0.56496 D17 1.58295 -0.00001 -0.00157 0.00308 0.00151 1.58447 D18 -0.56133 0.00000 -0.00163 0.00340 0.00176 -0.55957 D19 -2.59801 0.00001 -0.00165 0.00347 0.00182 -2.59619 D20 0.00043 0.00001 -0.00002 0.00018 0.00016 0.00059 D21 3.13441 0.00000 -0.00005 0.00014 0.00009 3.13449 D22 -0.00084 -0.00001 -0.00004 -0.00010 -0.00014 -0.00097 D23 -3.13467 0.00000 -0.00001 -0.00005 -0.00006 -3.13473 D24 0.00089 0.00001 0.00009 -0.00003 0.00005 0.00094 D25 3.13173 0.00000 -0.00011 -0.00003 -0.00014 3.13159 D26 -0.00818 0.00001 0.00031 -0.00049 -0.00018 -0.00836 D27 -3.12165 0.00002 0.00026 -0.00005 0.00022 -3.12144 D28 0.01289 0.00000 0.00007 -0.00014 -0.00007 0.01282 D29 -3.14093 0.00000 -0.00005 0.00010 0.00005 -3.14088 D30 0.94204 0.00000 -0.00059 0.00175 0.00116 0.94320 D31 3.05256 0.00004 -0.00054 0.00193 0.00140 3.05395 D32 -1.11136 0.00002 -0.00048 0.00147 0.00099 -1.11037 D33 3.06807 -0.00003 -0.00060 0.00149 0.00089 3.06896 D34 -1.10460 0.00001 -0.00054 0.00167 0.00113 -1.10347 D35 1.01467 -0.00001 -0.00048 0.00121 0.00072 1.01540 D36 -1.12960 -0.00002 -0.00041 0.00118 0.00077 -1.12883 D37 0.98092 0.00002 -0.00035 0.00136 0.00101 0.98193 D38 3.10019 0.00000 -0.00029 0.00089 0.00060 3.10079 D39 -1.06147 -0.00001 -0.00045 0.00011 -0.00034 -1.06181 D40 1.07400 0.00000 -0.00043 0.00036 -0.00007 1.07393 D41 3.13808 0.00000 -0.00046 0.00017 -0.00029 3.13778 D42 3.11536 -0.00003 -0.00039 -0.00012 -0.00050 3.11486 D43 -1.03236 -0.00002 -0.00036 0.00013 -0.00023 -1.03258 D44 1.03172 -0.00002 -0.00040 -0.00005 -0.00045 1.03127 D45 1.00237 0.00001 -0.00045 0.00047 0.00002 1.00239 D46 3.13784 0.00002 -0.00043 0.00072 0.00029 3.13813 D47 -1.08127 0.00001 -0.00046 0.00053 0.00007 -1.08120 D48 -0.00839 0.00002 0.00007 0.00044 0.00051 -0.00788 D49 -3.13836 0.00003 0.00024 0.00038 0.00062 -3.13774 D50 2.07324 0.00001 -0.00004 0.00062 0.00058 2.07382 D51 -1.05673 0.00002 0.00013 0.00057 0.00070 -1.05603 D52 -2.10410 -0.00002 -0.00005 0.00023 0.00017 -2.10392 D53 1.04912 -0.00001 0.00011 0.00018 0.00029 1.04941 D54 1.01132 0.00002 -0.00027 0.00050 0.00022 1.01154 D55 3.10531 0.00002 -0.00028 0.00057 0.00029 3.10560 D56 -1.08914 0.00001 -0.00027 0.00036 0.00009 -1.08904 D57 -1.13779 -0.00002 -0.00042 0.00046 0.00003 -1.13776 D58 0.95620 -0.00002 -0.00043 0.00053 0.00010 0.95630 D59 3.04494 -0.00003 -0.00042 0.00033 -0.00010 3.04484 D60 3.08530 0.00000 -0.00037 0.00059 0.00022 3.08551 D61 -1.10390 0.00001 -0.00038 0.00067 0.00029 -1.10361 D62 0.98484 -0.00001 -0.00037 0.00046 0.00009 0.98493 D63 2.35893 -0.00001 0.00075 -0.00103 -0.00029 2.35864 D64 -0.81332 -0.00001 0.00080 -0.00152 -0.00071 -0.81403 D65 -1.76585 0.00001 0.00089 -0.00098 -0.00009 -1.76594 D66 1.34508 0.00001 0.00095 -0.00146 -0.00051 1.34457 D67 0.29957 0.00000 0.00087 -0.00106 -0.00019 0.29938 D68 -2.87268 0.00000 0.00093 -0.00154 -0.00062 -2.87330 D69 -0.01154 -0.00001 -0.00042 0.00069 0.00028 -0.01126 D70 -3.13993 -0.00001 -0.00029 0.00043 0.00015 -3.13978 D71 3.10595 0.00000 -0.00005 0.00020 0.00016 3.10611 D72 -0.02244 0.00000 0.00009 -0.00006 0.00003 -0.02241 D73 2.88064 0.00001 -0.00033 0.00102 0.00069 2.88133 D74 -0.26278 0.00001 -0.00032 0.00104 0.00072 -0.26207 D75 -0.27484 0.00001 -0.00047 0.00129 0.00082 -0.27401 D76 2.86493 0.00001 -0.00046 0.00131 0.00085 2.86578 D77 3.13041 0.00000 0.00000 0.00011 0.00011 3.13052 D78 -0.02881 0.00000 -0.00003 0.00024 0.00021 -0.02860 D79 -0.00938 0.00000 0.00000 0.00009 0.00008 -0.00930 D80 3.11458 0.00000 -0.00004 0.00022 0.00018 3.11476 D81 -3.13348 0.00000 0.00000 -0.00010 -0.00010 -3.13358 D82 -0.00056 0.00000 0.00002 -0.00021 -0.00019 -0.00075 D83 0.00633 0.00000 0.00001 -0.00008 -0.00007 0.00626 D84 3.13925 0.00000 0.00003 -0.00019 -0.00016 3.13908 D85 0.00611 0.00000 -0.00001 -0.00006 -0.00007 0.00604 D86 3.13869 0.00000 -0.00002 0.00003 0.00001 3.13871 D87 -3.11809 0.00000 0.00003 -0.00019 -0.00017 -3.11826 D88 0.01449 0.00000 0.00002 -0.00010 -0.00009 0.01441 D89 3.13879 0.00000 -0.00002 0.00008 0.00006 3.13885 D90 0.00034 0.00000 0.00001 0.00002 0.00004 0.00038 D91 0.00617 0.00000 -0.00001 -0.00001 -0.00002 0.00615 D92 -3.13227 0.00000 0.00002 -0.00007 -0.00004 -3.13231 D93 3.14140 0.00000 0.00002 -0.00007 -0.00005 3.14135 D94 0.00341 0.00000 0.00000 0.00001 0.00002 0.00343 D95 -0.00335 0.00000 -0.00001 -0.00002 -0.00003 -0.00337 D96 -3.14133 0.00000 -0.00003 0.00007 0.00004 -3.14129 D97 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D98 -3.13294 0.00000 -0.00002 0.00015 0.00013 -3.13281 D99 3.13792 0.00000 0.00002 -0.00004 -0.00002 3.13790 D100 0.00503 0.00000 0.00000 0.00007 0.00007 0.00510 D101 -3.13043 0.00000 0.00011 -0.00006 0.00005 -3.13038 D102 0.01167 0.00001 0.00010 0.00014 0.00024 0.01191 D103 0.00019 0.00000 -0.00005 -0.00001 -0.00006 0.00013 D104 -3.14090 0.00000 -0.00006 0.00019 0.00013 -3.14076 D105 -0.00823 -0.00001 -0.00022 0.00020 -0.00002 -0.00825 D106 3.13096 0.00000 -0.00008 0.00010 0.00002 3.13097 D107 -3.13861 0.00000 -0.00006 0.00014 0.00009 -3.13853 D108 0.00057 0.00001 0.00008 0.00005 0.00013 0.00070 D109 3.14082 0.00000 0.00000 0.00000 0.00001 3.14083 D110 -0.00080 0.00000 -0.00001 -0.00007 -0.00008 -0.00088 D111 -0.00128 0.00000 0.00001 -0.00021 -0.00019 -0.00147 D112 3.14029 -0.00001 0.00000 -0.00028 -0.00028 3.14001 D113 -3.14100 0.00000 0.00003 0.00005 0.00008 -3.14092 D114 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D115 0.00062 0.00001 0.00004 0.00013 0.00016 0.00078 D116 -3.14096 0.00000 0.00001 0.00006 0.00007 -3.14089 D117 0.00014 0.00000 -0.00001 -0.00009 -0.00010 0.00004 D118 -3.14089 0.00000 0.00000 -0.00012 -0.00012 -3.14101 D119 -3.14147 0.00000 0.00001 -0.00002 -0.00001 -3.14147 D120 0.00069 0.00000 0.00003 -0.00005 -0.00003 0.00067 D121 3.13848 0.00000 0.00008 -0.00009 -0.00001 3.13847 D122 -0.00075 0.00000 -0.00005 0.00000 -0.00005 -0.00080 D123 -0.00367 0.00000 0.00007 -0.00006 0.00001 -0.00365 D124 3.14029 0.00000 -0.00006 0.00004 -0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009685 0.000006 NO RMS Displacement 0.001757 0.000004 NO Predicted change in Energy=-5.400541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977835 7.979399 6.708237 2 9 0 -1.990281 10.824463 2.786191 3 9 0 2.388473 9.338629 -0.083387 4 8 0 1.104651 8.426948 4.470992 5 7 0 1.120053 11.246559 5.076874 6 7 0 2.163833 10.972433 5.907566 7 7 0 2.660262 12.731432 4.560785 8 7 0 -0.490838 7.368517 6.504133 9 7 0 3.757270 4.165049 12.008315 10 6 0 3.055319 11.887800 5.556657 11 6 0 1.438862 12.294558 4.286509 12 6 0 -0.095968 10.448994 5.110268 13 6 0 -0.041772 9.199335 4.173273 14 6 0 -1.346432 8.338642 4.379523 15 6 0 -1.370400 7.106171 3.451388 16 6 0 -1.471874 7.889204 5.816573 17 6 0 -2.190492 7.269394 8.071091 18 6 0 -0.870329 7.016474 7.790229 19 6 0 2.974125 4.648542 11.295195 20 6 0 0.118083 6.414546 8.702627 21 6 0 -0.124252 6.329516 10.085851 22 6 0 0.804887 5.749745 10.938121 23 6 0 2.010695 5.244652 10.419628 24 6 0 2.268065 5.330428 9.040792 25 6 0 1.329171 5.909594 8.196965 26 6 0 0.080791 9.646954 2.713242 27 6 0 1.194351 9.283108 1.947498 28 6 0 1.298679 9.707269 0.628838 29 6 0 0.330650 10.492156 0.016050 30 6 0 -0.784873 10.862711 0.766290 31 6 0 -0.886548 10.438533 2.084015 32 1 0 4.020500 11.952987 6.040437 33 1 0 0.762196 12.701935 3.549199 34 1 0 0.927932 7.981621 5.324293 35 1 0 -2.204721 8.971889 4.143559 36 1 0 -2.740891 7.064192 8.977130 37 1 0 -1.038944 6.733514 10.505448 38 1 0 0.607695 5.692554 12.002767 39 1 0 3.197017 4.941391 8.638723 40 1 0 1.526230 5.967222 7.133293 41 1 0 1.971007 8.671105 2.386035 42 1 0 0.447989 10.802560 -1.015649 43 1 0 -1.574075 11.473787 0.343515 44 1 0 -0.935969 11.089261 4.839465 45 1 0 -0.224830 10.124803 6.143034 46 1 0 -0.491473 6.481583 3.625260 47 1 0 -2.265830 6.508588 3.640231 48 1 0 -1.379523 7.412262 2.402887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944907 0.000000 3 F 8.761902 5.442028 0.000000 4 O 4.676779 4.262070 4.818893 0.000000 5 N 5.488931 3.885817 5.646006 2.884014 0.000000 6 N 6.003006 5.198225 6.213800 3.108876 1.361863 7 N 7.679942 5.330409 5.757892 4.577835 2.200781 8 N 2.569045 5.292918 7.454340 2.792763 4.435228 9 N 9.380924 12.744792 13.223041 9.056015 10.254149 10 C 7.280157 5.853567 6.225195 4.118407 2.094430 11 C 6.632690 4.021338 5.360528 3.886404 1.350784 12 C 4.117956 3.021711 5.863396 2.436972 1.454625 13 C 4.066295 2.891665 4.903535 1.414038 2.521400 14 C 2.865910 3.022012 5.904833 2.454378 3.876316 15 C 3.735431 3.827850 5.622066 2.984949 5.097781 16 C 1.752461 4.250613 7.198100 2.956051 4.305470 17 C 1.726669 6.372501 9.578317 5.015836 5.978535 18 C 2.557247 6.387134 8.832102 4.111851 5.405325 19 C 8.219527 11.627145 12.321203 8.021287 9.254131 20 C 4.001383 7.674424 9.534096 4.788509 6.123592 21 C 4.719463 8.773349 10.898714 6.118502 7.128496 22 C 6.096906 10.000985 11.698781 7.005786 8.041674 23 C 6.792547 10.267009 11.279038 6.806923 8.084624 24 C 6.322762 9.350827 9.966485 5.641368 7.213264 25 C 5.005068 8.028149 9.024668 4.502261 6.185620 26 C 5.300558 2.383524 3.638901 2.372001 3.037360 27 C 6.463082 3.636078 2.356588 2.666285 3.695085 28 C 7.631068 4.088955 1.353074 4.054505 4.710239 29 C 7.876889 3.629163 2.361175 4.970982 5.177279 30 C 6.959117 2.352545 3.621450 4.819549 4.728342 31 C 5.639526 1.363898 4.078380 3.702567 3.692771 32 H 8.075398 6.927711 6.855626 4.837178 3.136891 33 H 6.802183 3.418071 5.210786 4.386627 2.140087 34 H 4.143709 4.799967 5.763476 0.978606 3.279931 35 H 2.856627 2.306613 6.252919 3.369884 4.135132 36 H 2.457971 7.282224 10.657223 6.078699 6.900078 37 H 4.441885 8.787937 11.430540 6.624000 7.382294 38 H 6.791004 10.864219 12.749124 8.028170 8.892552 39 H 7.147382 9.786252 9.801258 5.822120 7.533637 40 H 4.951377 7.406479 8.011886 3.649086 5.680250 41 H 6.606885 4.526464 2.591893 2.270954 3.820694 42 H 8.908700 4.516595 2.603398 6.014812 6.145539 43 H 7.395335 2.561545 4.521385 5.787475 5.451114 44 H 4.163264 2.323280 6.192827 3.374584 2.075652 45 H 3.535711 3.856778 6.798216 2.728729 2.050303 46 H 4.234406 4.670232 5.496441 2.654678 5.235379 47 H 3.476046 4.408184 6.598258 3.966158 5.998043 48 H 4.627341 3.487558 4.908181 3.387885 5.300935 6 7 8 9 10 6 N 0.000000 7 N 2.270317 0.000000 8 N 4.515682 6.516662 0.000000 9 N 9.278936 11.404037 7.655368 0.000000 10 C 1.325059 1.363652 5.822101 10.087493 0.000000 11 C 2.213916 1.325860 5.736503 11.449464 2.095629 12 C 2.452830 3.620533 3.404132 10.095467 3.492855 13 C 3.319088 4.463952 2.997742 10.058063 4.328229 14 C 4.646905 5.948365 2.487398 10.082912 5.775601 15 C 5.785464 7.008605 3.187743 10.400202 6.847125 16 C 4.767908 6.488353 1.306248 8.919133 6.045809 17 C 6.111750 8.104685 2.313872 7.779110 7.427690 18 C 5.329181 7.453531 1.386360 6.880228 6.642994 19 C 8.347138 10.525394 6.508342 1.164311 9.238196 20 C 5.724665 7.969980 2.472696 5.406615 6.962829 21 C 6.652073 8.903056 3.747348 4.842210 7.843328 22 C 7.377648 9.636223 4.894853 3.517547 8.467604 23 C 7.293122 9.528896 5.108775 2.596149 8.298864 24 C 6.454470 8.660204 4.266145 3.518811 7.467134 25 C 5.618749 7.844175 2.882112 4.844119 6.759420 26 C 4.037284 4.425052 4.459695 11.400270 4.685533 27 C 4.413146 4.568271 5.221919 11.575108 4.824277 28 C 5.496736 5.143897 6.572003 12.893928 5.667795 29 C 6.188796 5.576385 7.247563 13.985293 6.330084 30 C 5.927869 5.455205 6.724484 13.851818 6.224588 31 C 4.920306 4.896083 5.396204 12.625901 5.449581 32 H 2.103890 2.155364 6.448608 9.815133 1.081604 33 H 3.243094 2.151007 6.224715 12.385699 3.154539 34 H 3.288254 5.113181 1.944434 8.200459 4.453987 35 H 5.118414 6.162491 3.328739 10.977497 6.177977 36 H 6.982327 8.988558 3.357241 7.734288 8.280271 37 H 7.026146 9.219445 4.088297 5.644403 8.235301 38 H 8.212805 10.447102 5.852402 3.500447 9.269535 39 H 6.700758 8.809224 4.903845 3.502961 7.600776 40 H 5.192406 7.325187 2.535357 5.656077 6.314835 41 H 4.211232 4.657345 4.971533 10.774208 4.644965 42 H 7.134696 6.301691 8.319926 14.987713 7.153399 43 H 6.721754 6.107098 7.481969 14.761722 6.984235 44 H 3.280741 3.963239 4.100390 11.016515 4.133087 45 H 2.545512 4.197830 2.792537 9.261604 3.769798 46 H 5.694498 7.061816 3.012401 9.679553 6.748126 47 H 6.684956 7.989843 3.477356 10.573303 7.805334 48 H 6.124783 7.019255 4.196652 11.366410 7.045887 11 12 13 14 15 11 C 0.000000 12 C 2.537792 0.000000 13 C 3.433002 1.562864 0.000000 14 C 4.838985 2.559537 1.576536 0.000000 15 C 5.958920 3.943415 2.582189 1.543047 0.000000 16 C 5.497329 2.990737 2.542060 1.510908 2.493500 17 C 7.262750 4.823210 4.851252 3.934895 4.694768 18 C 6.742891 4.423123 4.305085 3.688864 4.368486 19 C 10.485241 9.017984 8.973691 8.950451 9.297320 20 C 7.471352 5.406258 5.319366 4.953401 5.501768 21 C 8.465071 6.459669 6.572765 6.171911 6.795012 22 C 9.353098 7.540448 7.640659 7.371958 7.913466 23 C 9.361801 7.727387 7.672620 7.571390 7.965767 24 C 8.472891 6.872946 6.632987 6.621281 6.901676 25 C 7.488088 5.671408 5.375125 5.256613 5.589274 26 C 3.365907 2.533820 1.532016 2.554434 3.017679 27 C 3.820940 3.609339 2.547369 3.641749 3.684926 28 C 4.482440 4.751675 3.823327 4.789299 4.675091 29 C 4.765879 5.112233 4.369506 5.146855 5.114685 30 C 4.403081 4.417680 3.863489 4.443166 4.654479 31 C 3.701802 3.127832 2.571820 3.144899 3.634344 32 H 3.139712 4.480237 5.250805 6.680275 7.697831 33 H 1.080491 2.872129 3.647471 4.916713 5.989165 34 H 4.465363 2.679945 1.935975 2.488531 3.091362 35 H 4.933179 2.750127 2.175077 1.092402 2.157799 36 H 8.174900 5.779716 5.909409 4.970586 5.693315 37 H 8.702869 6.618305 6.868119 6.340184 7.071669 38 H 10.189109 8.403892 8.603505 8.302665 8.890290 39 H 8.723642 7.323075 6.968507 7.094013 7.242653 40 H 6.938803 5.177879 4.654772 4.632393 4.821213 41 H 4.126062 3.854182 2.743087 3.884575 3.840441 42 H 5.596496 6.160175 5.452991 6.196670 6.076532 43 H 5.029777 5.094795 4.710428 5.115693 5.364366 44 H 2.719986 1.090356 2.194361 2.818853 4.240341 45 H 3.304904 1.090096 2.184024 2.749242 4.203502 46 H 6.160691 4.254647 2.808687 2.179113 1.092178 47 H 6.900715 4.732453 3.531386 2.177371 1.092961 48 H 5.943747 4.266047 2.849117 2.183201 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.446104 0.000000 18 C 2.240275 1.373201 0.000000 19 C 7.764283 6.628498 5.715918 0.000000 20 C 3.609970 2.541480 1.473685 4.242305 0.000000 21 C 4.740827 3.035124 2.509666 3.726678 1.406863 22 C 5.999265 4.416049 3.784201 2.458809 2.431274 23 C 6.349020 5.221607 4.284086 1.431839 2.810467 24 C 5.561480 4.957684 3.775735 2.458826 2.431479 25 C 4.175041 3.775305 2.495680 3.727621 1.406203 26 C 3.889873 6.286339 5.796538 10.344343 6.806070 27 C 4.901170 7.280837 6.598336 10.584245 7.417464 28 C 6.155804 8.573487 7.951761 11.923465 8.798972 29 C 6.608367 9.034712 8.600033 12.975165 9.598370 30 C 5.900769 8.261223 8.008530 12.790770 9.142590 31 C 4.557815 6.898462 6.653693 11.544463 7.810748 32 H 6.835980 8.039653 7.165971 9.058825 7.279453 33 H 5.770133 7.660181 7.278457 11.390796 8.154996 34 H 2.451520 4.216246 3.200952 7.137786 3.811131 35 H 2.123264 4.280677 4.347695 9.831464 5.720186 36 H 3.504307 1.079794 2.215855 6.623458 2.944677 37 H 4.848566 2.745783 2.735125 4.590809 2.165782 38 H 6.886136 5.076844 4.656479 2.681532 3.413490 39 H 6.201022 5.896359 4.644267 2.681844 3.413810 40 H 3.796892 4.048350 2.697405 4.599647 2.155409 41 H 4.922742 7.183504 6.325845 9.826516 6.958788 42 H 7.671557 10.100182 9.675531 13.993220 10.668102 43 H 6.543245 8.818862 8.707264 13.682449 9.916354 44 H 3.388555 5.158354 5.029802 9.922104 6.155324 45 H 2.580620 3.966685 3.576539 8.171140 4.520522 46 H 2.782882 4.824180 4.216232 8.613844 5.114265 47 H 2.696837 4.496334 4.407705 9.461257 5.596405 48 H 3.448080 5.727706 5.425807 10.279375 6.551716 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417919 1.406387 0.000000 24 C 2.795265 2.432401 1.405271 0.000000 25 C 2.420055 2.795418 2.418028 1.388884 0.000000 26 C 8.087200 9.130235 9.082576 7.965830 6.752594 27 C 8.757580 9.667866 9.420856 8.190931 7.103140 28 C 10.142438 11.053829 10.783390 9.531915 8.467574 29 C 10.905751 11.916669 11.772565 10.575583 9.429967 30 C 10.384628 11.495038 11.513675 10.411242 9.177008 31 C 9.027430 10.160752 10.239769 9.189181 7.923941 32 H 8.072656 8.532742 8.259442 7.478733 6.958194 33 H 9.171769 10.145489 10.216292 9.314738 8.249793 34 H 5.148687 6.042472 5.884370 4.757850 3.564622 35 H 6.827981 8.099755 8.429180 7.566303 6.188388 36 H 2.935270 4.259789 5.288582 5.300908 4.301995 37 H 1.084406 2.134179 3.394756 3.879455 3.408212 38 H 2.148496 1.084263 2.162257 3.414859 3.879661 39 H 3.879677 3.415106 2.161238 1.084417 2.149748 40 H 3.401904 3.878705 3.399532 2.143450 1.083306 41 H 8.316269 9.112210 8.733887 7.452124 6.465663 42 H 11.982441 12.982717 12.810073 11.592623 10.468517 43 H 11.112094 12.274763 12.376622 11.320138 10.053147 44 H 7.130121 8.290634 8.601192 7.815442 6.575151 45 H 5.473585 6.572238 6.863141 6.131685 4.939792 46 H 6.472805 7.462846 7.345358 6.186129 4.954028 47 H 6.794442 7.953889 8.114581 7.149148 5.834951 48 H 7.859770 8.965814 8.969964 7.854980 6.570112 26 27 28 29 30 26 C 0.000000 27 C 1.399558 0.000000 28 C 2.414877 1.389123 0.000000 29 C 2.837541 2.436856 1.388753 0.000000 30 C 2.453174 2.794230 2.386447 1.394476 0.000000 31 C 1.399381 2.384069 2.725345 2.400193 1.388043 32 H 5.648834 5.645133 6.460415 7.214032 7.217821 33 H 3.239760 3.800076 4.217149 4.189570 3.677057 34 H 3.210696 3.628718 5.016235 5.902285 5.657718 35 H 2.779403 4.058722 5.016758 5.076972 4.122756 36 H 7.339539 8.356162 9.643545 10.074038 9.255952 37 H 8.394070 9.204702 10.576158 11.226337 10.581399 38 H 10.109905 10.693207 12.081459 12.914887 12.447015 39 H 8.183185 8.223969 9.511863 10.647889 10.625096 40 H 5.930141 6.164228 7.506508 8.518191 8.357376 41 H 2.152269 1.081691 2.147883 3.409372 3.875768 42 H 3.921083 3.412628 2.151203 1.083754 2.167689 43 H 3.419285 3.877630 3.384480 2.167673 1.083971 44 H 2.763127 4.020438 4.963158 5.022568 4.082268 45 H 3.476379 4.508331 5.736007 6.163070 5.455963 46 H 3.343477 3.674973 4.752709 5.457744 5.239663 47 H 4.026820 4.747227 5.657365 5.978730 5.423206 48 H 2.687505 3.214385 3.948046 4.255282 3.864926 31 32 33 34 35 31 C 0.000000 32 H 6.482743 0.000000 33 H 3.160397 4.169381 0.000000 34 H 4.452882 5.084151 5.045770 0.000000 35 H 2.851376 7.158105 4.803030 3.491172 0.000000 36 H 7.895556 8.845388 8.574276 5.257866 5.224002 37 H 9.201680 8.530955 9.341068 5.680734 6.844194 38 H 11.096789 9.294603 10.982628 7.067135 8.968326 39 H 9.479360 7.522745 9.594668 5.037578 8.101246 40 H 7.163052 6.576101 7.667192 2.772768 5.646816 41 H 3.373520 5.322202 4.365978 3.193236 4.540491 42 H 3.394322 7.992163 4.954209 6.955783 6.083227 43 H 2.138641 7.998989 4.152459 6.577493 4.593206 44 H 2.831677 5.172518 2.673811 3.656038 2.564621 45 H 4.124552 4.623376 3.787322 2.567572 3.040901 46 H 4.264853 7.491812 6.345884 2.674236 3.066835 47 H 4.446200 8.655658 6.894547 3.899488 2.514941 48 H 3.082697 7.937896 5.820792 3.766050 2.478573 36 37 38 39 40 36 H 0.000000 37 H 2.311218 0.000000 38 H 4.716873 2.457027 0.000000 39 H 6.315026 4.963842 4.311105 0.000000 40 H 4.776128 4.305665 4.962956 2.471878 0.000000 41 H 8.259945 8.873496 10.159327 7.383088 5.481357 42 H 11.135528 12.308687 13.986309 11.623999 9.536684 43 H 9.764492 11.225927 13.195489 11.586457 9.275518 44 H 6.048074 7.147482 9.100563 8.325397 6.128569 45 H 4.871345 5.585184 7.394214 6.693673 4.618691 46 H 5.834537 6.906531 8.486068 6.411861 4.079459 47 H 5.386731 6.977610 8.880037 7.568602 5.184041 48 H 6.722733 8.138070 9.953096 8.120072 5.736573 41 42 43 44 45 41 H 0.000000 42 H 4.293499 0.000000 43 H 4.959285 2.527175 0.000000 44 H 4.507472 6.023280 4.557259 0.000000 45 H 4.588026 7.222104 6.105296 1.770646 0.000000 46 H 3.520439 6.410263 6.071571 4.785663 4.436591 47 H 4.919378 6.890590 6.000006 4.918258 4.848373 48 H 3.579248 5.149787 4.557943 4.433280 4.762341 46 47 48 46 H 0.000000 47 H 1.774626 0.000000 48 H 1.774540 1.770081 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): 0.2268553 0.0712315 0.0648274 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 3103.1128322853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000621 -0.000106 0.000438 Rot= 1.000000 0.000013 0.000001 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1360 742. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2808 373. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409056 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010364 0.000053621 0.000031594 2 9 0.000000636 0.000000396 -0.000025025 3 9 0.000044178 -0.000015432 -0.000027954 4 8 0.000015521 -0.000003099 -0.000040947 5 7 -0.000008634 0.000068221 -0.000020183 6 7 0.000013139 0.000000359 0.000001644 7 7 0.000044303 0.000023941 -0.000007139 8 7 -0.000045967 0.000031502 0.000018323 9 7 -0.000000917 -0.000062830 -0.000034473 10 6 -0.000014134 -0.000026037 0.000012402 11 6 -0.000024687 -0.000057134 0.000021335 12 6 -0.000016187 -0.000055128 0.000013245 13 6 -0.000053231 0.000028080 -0.000033846 14 6 -0.000010118 -0.000006575 -0.000004019 15 6 0.000006666 0.000013275 0.000010579 16 6 0.000090691 -0.000079140 -0.000019395 17 6 -0.000013138 -0.000033990 -0.000055962 18 6 0.000033754 0.000010988 0.000034182 19 6 0.000011242 0.000107611 0.000079974 20 6 0.000008594 0.000003103 -0.000020244 21 6 0.000006933 0.000002132 -0.000037642 22 6 0.000036696 -0.000025523 0.000001789 23 6 -0.000007645 -0.000047221 -0.000035236 24 6 -0.000003927 -0.000016481 0.000023774 25 6 -0.000047639 0.000030682 0.000015957 26 6 -0.000006383 -0.000019540 0.000018736 27 6 0.000006462 0.000001023 -0.000007236 28 6 -0.000061248 0.000018351 0.000052884 29 6 0.000021589 -0.000012639 -0.000013310 30 6 0.000003900 -0.000002700 0.000003347 31 6 -0.000013125 0.000012967 0.000044578 32 1 0.000011097 0.000003302 -0.000001928 33 1 -0.000013422 0.000005620 -0.000001545 34 1 -0.000001499 0.000008524 0.000001236 35 1 0.000003427 0.000029525 -0.000000743 36 1 -0.000007686 0.000003195 0.000003680 37 1 -0.000005916 -0.000000124 0.000002332 38 1 0.000006890 -0.000005926 -0.000000601 39 1 -0.000005742 -0.000001825 0.000004367 40 1 -0.000004383 0.000003154 -0.000011031 41 1 0.000008369 -0.000008764 -0.000002395 42 1 -0.000004331 0.000004052 -0.000004225 43 1 -0.000003727 0.000005305 -0.000002664 44 1 0.000017571 0.000016123 -0.000012130 45 1 0.000012613 0.000005778 0.000018463 46 1 0.000004561 -0.000007936 -0.000000883 47 1 -0.000018980 -0.000010840 0.000005156 48 1 -0.000005801 0.000008053 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107611 RMS 0.000027206 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 0.000102241 RMS 0.000017093 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.52D-07 DEPred=-5.40D-07 R= 4.66D-01 Trust test= 4.66D-01 RLast= 6.97D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00158 0.00232 0.00359 0.00674 0.00869 Eigenvalues --- 0.00904 0.01079 0.01213 0.01528 0.01565 Eigenvalues --- 0.01738 0.01797 0.01928 0.02010 0.02022 Eigenvalues --- 0.02084 0.02092 0.02119 0.02127 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02300 0.02396 0.02442 0.02488 0.02819 Eigenvalues --- 0.03223 0.04357 0.04421 0.05039 0.05389 Eigenvalues --- 0.05492 0.05564 0.05854 0.06044 0.06523 Eigenvalues --- 0.07125 0.08028 0.08375 0.09705 0.12735 Eigenvalues --- 0.15593 0.15838 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16021 0.16112 0.16846 0.17788 Eigenvalues --- 0.18308 0.19099 0.20352 0.22026 0.22049 Eigenvalues --- 0.22398 0.22823 0.23052 0.23495 0.23719 Eigenvalues --- 0.23812 0.24345 0.24613 0.24889 0.24950 Eigenvalues --- 0.25001 0.25007 0.25042 0.25734 0.26215 Eigenvalues --- 0.26825 0.28166 0.28219 0.28602 0.29296 Eigenvalues --- 0.29981 0.31764 0.32075 0.34319 0.34365 Eigenvalues --- 0.34504 0.34557 0.34842 0.35027 0.35225 Eigenvalues --- 0.35295 0.35365 0.35388 0.35429 0.35474 Eigenvalues --- 0.35561 0.35708 0.35810 0.35935 0.36072 Eigenvalues --- 0.36981 0.38116 0.40583 0.41143 0.41867 Eigenvalues --- 0.42437 0.42691 0.44522 0.44802 0.45289 Eigenvalues --- 0.46038 0.46115 0.46276 0.46367 0.46712 Eigenvalues --- 0.47137 0.47518 0.48426 0.49430 0.50619 Eigenvalues --- 0.51317 0.52002 0.52746 0.54333 0.58443 Eigenvalues --- 0.61762 0.63627 1.25165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.71932294D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58611 0.29553 0.05983 0.02682 0.03171 Iteration 1 RMS(Cart)= 0.00094856 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31167 0.00002 0.00005 0.00001 0.00006 3.31173 R2 3.26293 -0.00002 0.00003 -0.00009 -0.00006 3.26287 R3 2.57739 -0.00001 0.00000 -0.00004 -0.00004 2.57736 R4 2.55694 0.00006 0.00000 0.00009 0.00009 2.55703 R5 2.67215 0.00000 -0.00005 0.00014 0.00008 2.67223 R6 1.84930 0.00000 0.00006 -0.00010 -0.00004 1.84926 R7 2.57355 0.00001 0.00002 0.00000 0.00002 2.57357 R8 2.55261 -0.00004 -0.00002 -0.00005 -0.00007 2.55255 R9 2.74884 0.00001 -0.00005 0.00010 0.00005 2.74889 R10 2.50400 -0.00001 0.00001 -0.00002 -0.00002 2.50398 R11 2.57693 0.00001 -0.00004 0.00008 0.00004 2.57697 R12 2.50551 0.00004 0.00000 0.00007 0.00007 2.50558 R13 2.46845 -0.00002 -0.00006 0.00004 -0.00002 2.46843 R14 2.61984 0.00001 0.00000 0.00002 0.00002 2.61985 R15 2.20023 0.00000 -0.00003 0.00005 0.00002 2.20025 R16 2.04393 0.00001 0.00002 -0.00002 0.00000 2.04394 R17 2.04183 0.00001 0.00003 -0.00003 0.00000 2.04183 R18 2.95339 0.00001 -0.00001 0.00004 0.00003 2.95342 R19 2.06047 0.00000 0.00005 -0.00008 -0.00002 2.06045 R20 2.05998 0.00001 0.00004 -0.00004 0.00000 2.05998 R21 2.97922 -0.00002 -0.00016 0.00014 -0.00002 2.97920 R22 2.89509 -0.00004 -0.00003 -0.00003 -0.00006 2.89503 R23 2.91594 -0.00001 0.00003 -0.00005 -0.00002 2.91591 R24 2.85520 0.00001 0.00001 0.00000 0.00001 2.85521 R25 2.06434 0.00001 0.00006 -0.00005 0.00001 2.06435 R26 2.06392 0.00001 0.00004 -0.00004 0.00000 2.06392 R27 2.06540 0.00002 0.00005 -0.00004 0.00001 2.06541 R28 2.06416 0.00000 0.00004 -0.00006 -0.00002 2.06413 R29 2.59497 0.00001 0.00000 0.00001 0.00001 2.59498 R30 2.04051 0.00001 0.00003 -0.00003 0.00000 2.04051 R31 2.78486 -0.00001 -0.00002 0.00002 0.00000 2.78486 R32 2.70578 0.00002 0.00005 -0.00006 0.00000 2.70578 R33 2.65859 -0.00001 -0.00003 0.00003 0.00000 2.65859 R34 2.65734 -0.00004 -0.00005 0.00002 -0.00004 2.65730 R35 2.62243 0.00003 0.00002 0.00003 0.00004 2.62248 R36 2.04923 0.00001 0.00004 -0.00006 -0.00001 2.04922 R37 2.65769 -0.00003 -0.00004 0.00001 -0.00003 2.65766 R38 2.04896 0.00000 0.00003 -0.00004 -0.00002 2.04894 R39 2.65558 -0.00001 -0.00002 0.00002 -0.00001 2.65557 R40 2.62461 0.00004 0.00002 0.00002 0.00004 2.62465 R41 2.04925 -0.00001 0.00002 -0.00004 -0.00003 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04715 R43 2.64478 0.00001 0.00000 0.00002 0.00002 2.64480 R44 2.64445 0.00001 0.00002 -0.00004 -0.00001 2.64443 R45 2.62506 -0.00002 -0.00001 -0.00003 -0.00004 2.62503 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62436 -0.00001 -0.00002 0.00002 -0.00001 2.62435 R48 2.63518 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04800 0.00000 0.00001 -0.00001 0.00000 2.04800 R50 2.62302 0.00002 0.00000 0.00003 0.00003 2.62305 R51 2.04841 0.00001 0.00003 -0.00004 -0.00001 2.04840 A1 1.55938 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2.35893 D64 -0.81403 0.00000 0.00055 0.00000 0.00055 -0.81348 D65 -1.76594 0.00000 0.00038 0.00009 0.00047 -1.76547 D66 1.34457 0.00001 0.00053 0.00020 0.00073 1.34530 D67 0.29938 0.00000 0.00042 0.00004 0.00046 0.29984 D68 -2.87330 0.00001 0.00056 0.00016 0.00072 -2.87258 D69 -0.01126 -0.00003 -0.00020 -0.00050 -0.00069 -0.01196 D70 -3.13978 -0.00002 -0.00012 -0.00032 -0.00044 -3.14022 D71 3.10611 0.00000 -0.00007 0.00005 -0.00001 3.10609 D72 -0.02241 0.00001 0.00001 0.00023 0.00024 -0.02217 D73 2.88133 0.00001 -0.00043 0.00105 0.00062 2.88195 D74 -0.26207 0.00001 -0.00044 0.00104 0.00061 -0.26146 D75 -0.27401 0.00000 -0.00051 0.00086 0.00036 -0.27366 D76 2.86578 0.00000 -0.00052 0.00086 0.00034 2.86612 D77 3.13052 0.00000 -0.00005 0.00009 0.00004 3.13056 D78 -0.02860 0.00000 -0.00011 0.00020 0.00009 -0.02851 D79 -0.00930 0.00000 -0.00004 0.00010 0.00006 -0.00924 D80 3.11476 0.00000 -0.00010 0.00020 0.00010 3.11487 D81 -3.13358 0.00000 0.00005 -0.00007 -0.00002 -3.13360 D82 -0.00075 0.00000 0.00009 -0.00014 -0.00004 -0.00080 D83 0.00626 0.00000 0.00004 -0.00008 -0.00004 0.00622 D84 3.13908 0.00000 0.00009 -0.00014 -0.00006 3.13903 D85 0.00604 0.00000 0.00003 -0.00002 0.00000 0.00604 D86 3.13871 0.00000 -0.00001 -0.00001 -0.00002 3.13868 D87 -3.11826 0.00000 0.00008 -0.00013 -0.00004 -3.11830 D88 0.01441 0.00000 0.00004 -0.00011 -0.00007 0.01434 D89 3.13885 -0.00001 -0.00003 -0.00011 -0.00014 3.13870 D90 0.00038 0.00000 -0.00001 -0.00007 -0.00008 0.00030 D91 0.00615 0.00000 0.00001 -0.00013 -0.00012 0.00604 D92 -3.13231 0.00000 0.00003 -0.00009 -0.00005 -3.13237 D93 3.14135 0.00001 0.00003 0.00013 0.00016 3.14151 D94 0.00343 0.00000 -0.00001 0.00010 0.00009 0.00352 D95 -0.00337 0.00000 0.00001 0.00009 0.00010 -0.00327 D96 -3.14129 0.00000 -0.00003 0.00006 0.00003 -3.14126 D97 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D98 -3.13281 0.00000 -0.00007 0.00005 -0.00002 -3.13283 D99 3.13790 0.00000 0.00002 0.00001 0.00003 3.13793 D100 0.00510 0.00000 -0.00003 0.00008 0.00005 0.00515 D101 -3.13038 0.00000 0.00003 0.00008 0.00011 -3.13027 D102 0.01191 0.00000 -0.00006 0.00024 0.00018 0.01209 D103 0.00013 0.00000 -0.00001 -0.00003 -0.00004 0.00009 D104 -3.14076 0.00000 -0.00010 0.00012 0.00002 -3.14074 D105 -0.00825 -0.00001 -0.00010 -0.00016 -0.00025 -0.00851 D106 3.13097 0.00000 -0.00005 -0.00001 -0.00006 3.13092 D107 -3.13853 0.00000 -0.00006 -0.00004 -0.00010 -3.13862 D108 0.00070 0.00000 -0.00001 0.00011 0.00010 0.00080 D109 3.14083 0.00000 0.00000 -0.00002 -0.00002 3.14081 D110 -0.00088 0.00000 0.00004 -0.00009 -0.00006 -0.00094 D111 -0.00147 0.00000 0.00010 -0.00018 -0.00008 -0.00155 D112 3.14001 0.00000 0.00013 -0.00025 -0.00012 3.13989 D113 -3.14092 0.00000 -0.00002 0.00007 0.00005 -3.14087 D114 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D115 0.00078 0.00000 -0.00005 0.00014 0.00009 0.00088 D116 -3.14089 0.00000 -0.00002 0.00007 0.00005 -3.14084 D117 0.00004 0.00000 0.00003 -0.00007 -0.00003 0.00001 D118 -3.14101 0.00000 0.00005 -0.00007 -0.00002 -3.14103 D119 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14146 D120 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D121 3.13847 0.00000 0.00004 0.00009 0.00013 3.13860 D122 -0.00080 0.00000 -0.00001 -0.00006 -0.00006 -0.00086 D123 -0.00365 0.00000 0.00003 0.00009 0.00012 -0.00354 D124 3.14026 0.00000 -0.00002 -0.00005 -0.00008 3.14019 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004630 0.000006 NO RMS Displacement 0.000949 0.000004 NO Predicted change in Energy=-2.703672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977702 7.979465 6.708484 2 9 0 -1.990296 10.824400 2.786022 3 9 0 2.388800 9.338495 -0.083075 4 8 0 1.104780 8.426985 4.470938 5 7 0 1.120223 11.246970 5.076275 6 7 0 2.164374 10.973059 5.906587 7 7 0 2.660213 12.731703 4.559101 8 7 0 -0.490583 7.368897 6.504631 9 7 0 3.757128 4.163514 12.007969 10 6 0 3.055713 11.888309 5.555029 11 6 0 1.438667 12.294715 4.285485 12 6 0 -0.095671 10.449189 5.110284 13 6 0 -0.041692 9.199438 4.173372 14 6 0 -1.346432 8.338953 4.379906 15 6 0 -1.371095 7.106659 3.451575 16 6 0 -1.471635 7.889340 5.816929 17 6 0 -2.190688 7.268473 8.070970 18 6 0 -0.870294 7.016291 7.790517 19 6 0 2.974040 4.648586 11.295844 20 6 0 0.118032 6.414341 8.702991 21 6 0 -0.124959 6.328083 10.086024 22 6 0 0.804150 5.748331 10.938378 23 6 0 2.010589 5.244500 10.420169 24 6 0 2.268587 5.331416 9.041524 25 6 0 1.329717 5.910573 8.197628 26 6 0 0.080812 9.646933 2.713334 27 6 0 1.194442 9.283063 1.947682 28 6 0 1.298885 9.707172 0.629034 29 6 0 0.330890 10.491981 0.016102 30 6 0 -0.784673 10.862595 0.766259 31 6 0 -0.886452 10.438526 2.084028 32 1 0 4.021119 11.953633 6.038347 33 1 0 0.761567 12.701918 3.548474 34 1 0 0.928365 7.981894 5.324401 35 1 0 -2.204600 8.972523 4.144352 36 1 0 -2.741322 7.062746 8.976745 37 1 0 -1.040174 6.731063 10.505442 38 1 0 0.606437 5.690219 12.002868 39 1 0 3.198009 4.943335 8.639654 40 1 0 1.527280 5.969094 7.134098 41 1 0 1.971062 8.671025 2.386248 42 1 0 0.448277 10.802327 -1.015610 43 1 0 -1.573836 11.473633 0.343366 44 1 0 -0.935770 11.089374 4.839643 45 1 0 -0.224102 10.125205 6.143169 46 1 0 -0.492201 6.481843 3.624800 47 1 0 -2.266552 6.509224 3.640798 48 1 0 -1.380793 7.413001 2.403166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945132 0.000000 3 F 8.761939 5.442069 0.000000 4 O 4.676917 4.262163 4.818567 0.000000 5 N 5.489416 3.885763 5.645393 2.884265 0.000000 6 N 6.003798 5.198203 6.212746 3.109071 1.361872 7 N 7.680475 5.329996 5.756503 4.577962 2.200788 8 N 2.569068 5.293174 7.454396 2.792963 4.435578 9 N 9.381043 12.745375 13.222938 9.056433 10.255584 10 C 7.280908 5.853334 6.223708 4.118513 2.094431 11 C 6.632995 4.020946 5.359693 3.886542 1.350749 12 C 4.118238 3.022016 5.863208 2.437038 1.454651 13 C 4.066360 2.891763 4.903465 1.414082 2.521442 14 C 2.865754 3.021998 5.905018 2.454481 3.876323 15 C 3.735028 3.827266 5.622424 2.985351 5.097892 16 C 1.752493 4.250880 7.198128 2.956124 4.305808 17 C 1.726636 6.373025 9.578369 5.016223 5.979864 18 C 2.557278 6.387571 8.832201 4.112248 5.406285 19 C 8.219602 11.627655 12.321426 8.021831 9.255179 20 C 4.001406 7.674907 9.534255 4.789017 6.124685 21 C 4.719426 8.774188 10.899180 6.119382 7.130464 22 C 6.096915 10.001816 11.699266 7.006665 8.043581 23 C 6.792620 10.267549 11.279271 6.807500 8.085765 24 C 6.322879 9.351057 9.966415 5.641565 7.213579 25 C 5.005170 8.028304 9.024541 4.502349 6.185779 26 C 5.300583 2.383527 3.638935 2.371910 3.037102 27 C 6.463078 3.636081 2.356595 2.666032 3.694663 28 C 7.631112 4.088949 1.353122 4.054230 4.709655 29 C 7.877023 3.629168 2.361220 4.970782 5.176718 30 C 6.959299 2.352536 3.621489 4.819426 4.727855 31 C 5.639672 1.363878 4.078441 3.702518 3.692407 32 H 8.076298 6.927474 6.853847 4.837256 3.136901 33 H 6.802159 3.417479 5.210437 4.386774 2.140020 34 H 4.144038 4.800187 5.763162 0.978585 3.280107 35 H 2.856331 2.306607 6.253350 3.369906 4.134736 36 H 2.457897 7.282797 10.657276 6.079141 6.901662 37 H 4.441781 8.789060 11.431240 6.625120 7.384889 38 H 6.790965 10.865224 12.749774 8.029210 8.894895 39 H 7.147511 9.786237 9.800931 5.821995 7.533305 40 H 4.951525 7.406288 8.011408 3.648583 5.679464 41 H 6.606833 4.526499 2.591828 2.270668 3.820428 42 H 8.908844 4.516584 2.603470 6.014603 6.144940 43 H 7.395592 2.561545 4.521411 5.787392 5.450667 44 H 4.163363 2.323703 6.192858 3.374626 2.075558 45 H 3.536396 3.857298 6.797961 2.728778 2.050324 46 H 4.234346 4.669650 5.496268 2.655160 5.235755 47 H 3.475348 4.407687 6.598811 3.966462 5.998090 48 H 4.626744 3.486505 4.909048 3.388498 5.300935 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.516242 6.517077 0.000000 9 N 9.280821 11.406258 7.655342 0.000000 10 C 1.325051 1.363674 5.822632 10.089840 0.000000 11 C 2.213910 1.325896 5.736749 11.451133 2.095650 12 C 2.452823 3.620576 3.404168 10.096130 3.492862 13 C 3.319111 4.463852 2.997858 10.058453 4.328155 14 C 4.647045 5.948241 2.487557 10.083053 5.775614 15 C 5.785817 7.008508 3.188294 10.400608 6.847286 16 C 4.768430 6.488665 1.306238 8.919121 6.046257 17 C 6.113516 8.106254 2.313841 7.779283 7.429506 18 C 5.330518 7.454694 1.386368 6.880281 6.644358 19 C 8.348569 10.527059 6.508412 1.164322 9.239978 20 C 5.726195 7.971422 2.472727 5.406673 6.964478 21 C 6.654663 8.905639 3.747446 4.842502 7.846190 22 C 7.380171 9.638861 4.894966 3.517918 8.470496 23 C 7.294687 9.530600 5.108851 2.596158 8.300726 24 C 6.454985 8.660816 4.266167 3.518458 7.467801 25 C 5.619100 7.844546 2.882090 4.843886 6.759860 26 C 4.036919 4.424475 4.459806 11.400589 4.684980 27 C 4.412458 4.567397 5.221984 11.575254 4.823338 28 C 5.495826 5.142610 6.572089 12.894001 5.666501 29 C 6.187965 5.575028 7.247721 13.985473 6.328831 30 C 5.927230 5.454031 6.724680 13.852136 6.223582 31 C 4.919880 4.895251 5.396393 12.626291 5.448888 32 H 2.103898 2.155371 6.449238 9.817945 1.081606 33 H 3.243072 2.151072 6.224778 12.387122 3.154573 34 H 3.288424 5.113284 1.944768 8.200732 4.454085 35 H 5.118159 6.161969 3.328721 10.977488 6.177597 36 H 6.984431 8.990508 3.357217 7.734579 8.282501 37 H 7.029447 9.222771 4.088444 5.644821 8.238935 38 H 8.215851 10.450366 5.852523 3.501100 9.273074 39 H 6.700420 8.809019 4.903814 3.502325 7.600514 40 H 5.191565 7.324413 2.535241 5.655701 6.314006 41 H 4.210644 4.656751 4.971550 10.774285 4.644197 42 H 7.133790 6.300204 8.320091 14.987860 7.152020 43 H 6.721177 6.105927 7.482211 14.762114 6.983275 44 H 3.280670 3.963211 4.100284 11.017066 4.133039 45 H 2.545515 4.197901 2.792651 9.262172 3.769831 46 H 5.695170 7.061967 3.013352 9.680339 6.748581 47 H 6.685262 7.989715 3.477735 10.573392 7.805468 48 H 6.125046 7.019001 4.197193 11.367042 7.045935 11 12 13 14 15 11 C 0.000000 12 C 2.537804 0.000000 13 C 3.432896 1.562881 0.000000 14 C 4.838775 2.559482 1.576527 0.000000 15 C 5.958699 3.943416 2.582253 1.543035 0.000000 16 C 5.497500 2.990895 2.542120 1.510914 2.493511 17 C 7.263967 4.824077 4.851606 3.934800 4.694329 18 C 6.743761 4.423628 4.305398 3.688958 4.368682 19 C 10.486457 9.018385 8.974102 8.950725 9.298111 20 C 7.472432 5.406775 5.319749 4.953570 5.502198 21 C 8.467105 6.460833 6.573513 6.172145 6.795215 22 C 9.355145 7.541514 7.641394 7.372238 7.913847 23 C 9.363064 7.727871 7.673061 7.571658 7.966475 24 C 8.473264 6.872843 6.633091 6.621505 6.902631 25 C 7.488257 5.671196 5.375131 5.256787 5.590173 26 C 3.365440 2.533798 1.531982 2.554466 3.017619 27 C 3.820342 3.609195 2.547295 3.641853 3.685161 28 C 4.481580 4.751523 3.823254 4.789443 4.675275 29 C 4.764940 5.112189 4.369482 5.147011 5.114649 30 C 4.402177 4.417712 3.863486 4.443285 4.654231 31 C 3.701085 3.127886 2.571831 3.144971 3.634062 32 H 3.139732 4.480247 5.250729 6.680339 7.698086 33 H 1.080492 2.872089 3.647340 4.916341 5.988704 34 H 4.465443 2.679933 1.936051 2.488828 3.092092 35 H 4.932572 2.749754 2.174971 1.092404 2.157804 36 H 8.176413 5.780743 5.909810 4.970448 5.692711 37 H 8.705557 6.619991 6.869130 6.340449 7.071607 38 H 10.191662 8.405264 8.604400 8.302954 8.890532 39 H 8.723351 7.322514 6.968340 7.094196 7.243815 40 H 6.938006 5.176973 4.654320 4.632497 4.822407 41 H 4.125734 3.854040 2.743030 3.884676 3.840856 42 H 5.595508 6.160127 5.452968 6.196837 6.076497 43 H 5.028883 5.094896 4.710454 5.115818 5.364004 44 H 2.719906 1.090344 2.194345 2.818655 4.240078 45 H 3.304930 1.090097 2.184129 2.749439 4.203795 46 H 6.160701 4.254848 2.808774 2.179163 1.092180 47 H 6.900447 4.732382 3.531414 2.177340 1.092966 48 H 5.943367 4.265966 2.849241 2.183133 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.446061 0.000000 18 C 2.240285 1.373204 0.000000 19 C 7.764342 6.628576 5.715964 0.000000 20 C 3.609989 2.541492 1.473683 4.242352 0.000000 21 C 4.740910 3.035130 2.509683 3.726683 1.406863 22 C 5.999364 4.416098 3.784246 2.458788 2.431313 23 C 6.349085 5.221679 4.284133 1.431837 2.810515 24 C 5.561497 4.957751 3.775764 2.458836 2.431505 25 C 4.175023 3.775339 2.495676 3.727646 1.406184 26 C 3.889926 6.286577 5.796781 10.344743 6.806396 27 C 4.901173 7.280957 6.598493 10.584586 7.417710 28 C 6.155854 8.573609 7.951918 11.923769 8.799200 29 C 6.608511 9.034946 8.600278 12.975518 9.598671 30 C 5.900968 8.261561 8.008844 12.791168 9.142951 31 C 4.557997 6.898822 6.654019 11.544884 7.811129 32 H 6.836508 8.041693 7.167521 9.060980 7.281358 33 H 5.770095 7.661013 7.279029 11.391792 8.155784 34 H 2.451765 4.216765 3.201451 7.138196 3.811657 35 H 2.123214 4.280457 4.347613 9.831509 5.720149 36 H 3.504255 1.079792 2.215862 6.623575 2.944704 37 H 4.848703 2.745750 2.735148 4.590790 2.165776 38 H 6.886244 5.076871 4.656512 2.681496 3.413514 39 H 6.200992 5.896416 4.644273 2.681862 3.413814 40 H 3.796810 4.048382 2.697381 4.599672 2.155377 41 H 4.922678 7.183549 6.325944 9.826845 6.958993 42 H 7.671711 10.100406 9.675772 13.993566 10.668397 43 H 6.543508 8.819283 8.707636 13.682880 9.916764 44 H 3.388578 5.159029 5.030105 9.922343 6.155640 45 H 2.581059 3.967972 3.577243 8.171384 4.521091 46 H 2.783121 4.824113 4.216845 8.615136 5.115170 47 H 2.696694 4.495402 4.407586 9.461791 5.596521 48 H 3.448032 5.727200 5.426005 10.280383 6.552221 21 22 23 24 25 21 C 0.000000 22 C 1.387755 0.000000 23 C 2.417926 1.406371 0.000000 24 C 2.795243 2.432375 1.405268 0.000000 25 C 2.420007 2.795399 2.418042 1.388906 0.000000 26 C 8.087871 9.130918 9.082993 7.965930 6.752602 27 C 8.758158 9.668468 9.421205 8.190964 7.103085 28 C 10.142989 11.054400 10.783704 9.531922 8.467510 29 C 10.906381 11.917311 11.772937 10.575648 9.429969 30 C 10.385328 11.495741 11.514098 10.411356 9.177059 31 C 9.028153 10.161476 10.240215 9.189320 7.924006 32 H 8.075918 8.536098 8.261661 7.479585 6.958786 33 H 9.173400 10.147161 10.217305 9.314988 8.249836 34 H 5.149527 6.043258 5.884843 4.757965 3.564672 35 H 6.827989 8.099802 8.429226 7.566330 6.188375 36 H 2.935232 4.259820 5.288681 5.301027 4.302079 37 H 1.084400 2.134181 3.394745 3.879429 3.408165 38 H 2.148512 1.084254 2.162231 3.414826 3.879631 39 H 3.879643 3.415071 2.161227 1.084404 2.149756 40 H 3.401857 3.878685 3.399542 2.143465 1.083306 41 H 8.316804 9.112780 8.734216 7.452128 6.465567 42 H 11.983060 12.983349 12.810437 11.592685 10.468522 43 H 11.112845 12.275512 12.377082 11.320292 10.053243 44 H 7.131047 8.291480 8.601503 7.815228 6.574837 45 H 5.474858 6.573307 6.863516 6.131425 4.939461 46 H 6.473478 7.463712 7.346564 6.187595 4.955451 47 H 6.794128 7.953795 8.115006 7.150004 5.835772 48 H 7.860055 8.966323 8.970853 7.856129 6.571145 26 27 28 29 30 26 C 0.000000 27 C 1.399570 0.000000 28 C 2.414878 1.389104 0.000000 29 C 2.837552 2.436843 1.388749 0.000000 30 C 2.453161 2.794204 2.386430 1.394479 0.000000 31 C 1.399373 2.384073 2.725360 2.400229 1.388059 32 H 5.648239 5.644075 6.458933 7.212603 7.216710 33 H 3.239418 3.799801 4.216675 4.188909 3.676233 34 H 3.210666 3.628508 5.016008 5.902165 5.657703 35 H 2.779522 4.058975 5.017127 5.077391 4.123114 36 H 7.339808 8.356301 9.643679 10.074287 9.256317 37 H 8.394990 9.205512 10.576949 11.227224 10.582368 38 H 10.110752 10.693972 12.082197 12.915703 12.447893 39 H 8.183033 8.223746 9.511616 10.647698 10.624958 40 H 5.929749 6.163772 7.506081 8.517847 8.357084 41 H 2.152307 1.081697 2.147841 3.409345 3.875747 42 H 3.921096 3.412628 2.151221 1.083755 2.167685 43 H 3.419275 3.877601 3.384452 2.167655 1.083967 44 H 2.763198 4.020447 4.963203 5.022733 4.082488 45 H 3.476418 4.508167 5.735845 6.163074 5.456110 46 H 3.343188 3.674823 4.752404 5.457232 5.239063 47 H 4.026850 4.747557 5.657731 5.978919 5.423170 48 H 2.687553 3.215032 3.948599 4.255355 3.864521 31 32 33 34 35 31 C 0.000000 32 H 6.482009 0.000000 33 H 3.159670 4.169421 0.000000 34 H 4.452934 5.084246 5.045827 0.000000 35 H 2.851598 7.157779 4.802250 3.491323 0.000000 36 H 7.895947 8.847913 8.575350 5.258427 5.223729 37 H 9.202669 8.535037 9.343275 5.681805 6.844231 38 H 11.097681 9.298705 10.984752 7.068050 8.968374 39 H 9.479250 7.522538 9.594372 5.037363 8.101252 40 H 7.162760 6.575303 7.666417 2.772195 5.646777 41 H 3.373542 5.321286 4.365977 3.192940 4.540702 42 H 3.394350 7.990558 4.953531 6.955650 6.083678 43 H 2.138656 7.997921 4.151568 6.577536 4.593573 44 H 2.831863 5.172483 2.673643 3.656012 2.564063 45 H 4.124742 4.623422 3.787273 2.567556 3.040776 46 H 4.264358 7.492379 6.345636 2.675220 3.066876 47 H 4.446080 8.655901 6.894019 3.900099 2.515004 48 H 3.082211 7.938043 5.820145 3.766891 2.478406 36 37 38 39 40 36 H 0.000000 37 H 2.311024 0.000000 38 H 4.716858 2.457025 0.000000 39 H 6.315156 4.963802 4.311066 0.000000 40 H 4.776231 4.305621 4.962927 2.471885 0.000000 41 H 8.260011 8.874250 10.160059 7.382829 5.480826 42 H 11.135761 12.309562 13.987117 11.623809 9.536358 43 H 9.764947 11.226957 13.196419 11.586359 9.275286 44 H 6.048915 7.148920 9.101708 8.324783 6.127676 45 H 4.872803 5.587092 7.395605 6.692911 4.617633 46 H 5.834321 6.906925 8.486795 6.413534 4.081224 47 H 5.385548 6.976858 8.879699 7.569808 5.185368 48 H 6.722028 8.138055 9.953459 8.121481 5.737898 41 42 43 44 45 41 H 0.000000 42 H 4.293478 0.000000 43 H 4.959262 2.527135 0.000000 44 H 4.507464 6.023452 4.557553 0.000000 45 H 4.587792 7.222098 6.105552 1.770671 0.000000 46 H 3.520538 6.409718 6.070891 4.785597 4.437132 47 H 4.919822 6.890803 5.999856 4.917925 4.848585 48 H 3.580201 5.149860 4.557277 4.432853 4.762521 46 47 48 46 H 0.000000 47 H 1.774634 0.000000 48 H 1.774553 1.770060 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): 0.2268645 0.0712250 0.0648193 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 3103.0726999139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000512 -0.000187 0.000263 Rot= 1.000000 0.000008 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3696 3596. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2305 2103. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409083 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000018856 -0.000014551 0.000002235 2 9 -0.000001247 0.000008250 -0.000010448 3 9 0.000015298 -0.000005854 -0.000013011 4 8 -0.000003710 0.000002680 -0.000038998 5 7 -0.000007298 0.000025320 0.000006429 6 7 0.000013943 -0.000006441 -0.000002902 7 7 0.000018204 0.000002383 -0.000003856 8 7 -0.000043164 0.000004503 -0.000009265 9 7 -0.000010126 0.000015489 -0.000011351 10 6 -0.000016595 -0.000005941 -0.000001332 11 6 -0.000001808 -0.000026236 0.000022056 12 6 0.000002891 -0.000030759 -0.000003300 13 6 -0.000034348 0.000013082 -0.000006661 14 6 0.000018221 0.000009231 0.000010139 15 6 -0.000002866 0.000013740 0.000013550 16 6 0.000087414 -0.000014718 0.000004758 17 6 0.000000608 0.000020091 -0.000010582 18 6 0.000012515 -0.000013865 0.000014230 19 6 0.000018223 -0.000037815 0.000015651 20 6 0.000004095 0.000000015 -0.000011030 21 6 0.000009615 -0.000008313 -0.000022772 22 6 0.000017540 -0.000003274 -0.000020211 23 6 -0.000004409 0.000009257 0.000002590 24 6 -0.000011381 0.000002130 0.000015465 25 6 -0.000026011 0.000011007 0.000014076 26 6 0.000007306 -0.000013796 0.000008938 27 6 0.000006321 -0.000004165 -0.000004172 28 6 -0.000035894 0.000006993 0.000026531 29 6 0.000019148 -0.000003208 -0.000008611 30 6 0.000006165 -0.000005166 0.000006225 31 6 -0.000013052 -0.000000943 0.000017105 32 1 0.000009067 0.000002502 -0.000001045 33 1 -0.000003583 0.000008195 -0.000006656 34 1 -0.000015447 0.000007918 0.000006788 35 1 -0.000001907 0.000020157 -0.000006556 36 1 -0.000003492 0.000007018 0.000009984 37 1 -0.000008776 0.000002294 0.000004059 38 1 0.000004488 -0.000003472 0.000005524 39 1 0.000002370 -0.000003517 0.000000725 40 1 -0.000001198 0.000001216 -0.000009780 41 1 0.000002876 -0.000001614 -0.000000241 42 1 -0.000003038 0.000002956 -0.000003085 43 1 -0.000006990 0.000006018 -0.000001736 44 1 -0.000000524 0.000013641 -0.000011545 45 1 0.000009410 -0.000001604 0.000013534 46 1 0.000007139 -0.000004049 0.000003235 47 1 -0.000015092 -0.000011883 0.000003654 48 1 -0.000002044 0.000005096 -0.000008334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087414 RMS 0.000014773 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 0.000039960 RMS 0.000009367 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.72D-07 DEPred=-2.70D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.80D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00197 0.00231 0.00369 0.00579 0.00811 Eigenvalues --- 0.00903 0.01041 0.01205 0.01509 0.01568 Eigenvalues --- 0.01738 0.01807 0.01929 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02155 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02221 0.02225 Eigenvalues --- 0.02291 0.02402 0.02437 0.02495 0.02892 Eigenvalues --- 0.04199 0.04367 0.04527 0.05055 0.05391 Eigenvalues --- 0.05513 0.05562 0.05922 0.06339 0.06607 Eigenvalues --- 0.07108 0.08271 0.08436 0.09671 0.12730 Eigenvalues --- 0.15498 0.15805 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16023 0.16095 0.17320 0.17846 Eigenvalues --- 0.18300 0.19088 0.19934 0.21858 0.22092 Eigenvalues --- 0.22112 0.22505 0.23011 0.23354 0.23665 Eigenvalues --- 0.23987 0.24318 0.24487 0.24761 0.24960 Eigenvalues --- 0.25004 0.25012 0.25095 0.25603 0.25779 Eigenvalues --- 0.26668 0.27908 0.28194 0.28670 0.29234 Eigenvalues --- 0.29958 0.31606 0.32216 0.34337 0.34455 Eigenvalues --- 0.34517 0.34621 0.34907 0.34989 0.35176 Eigenvalues --- 0.35351 0.35386 0.35406 0.35456 0.35487 Eigenvalues --- 0.35605 0.35735 0.35814 0.35930 0.36099 Eigenvalues --- 0.37257 0.38113 0.40731 0.41170 0.41867 Eigenvalues --- 0.42414 0.42527 0.44775 0.45094 0.45771 Eigenvalues --- 0.45878 0.46106 0.46309 0.46364 0.46961 Eigenvalues --- 0.47266 0.47641 0.47967 0.49211 0.50746 Eigenvalues --- 0.51209 0.52280 0.52766 0.53916 0.58341 Eigenvalues --- 0.61735 0.64023 1.25746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.78236028D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92220 0.02514 0.01470 0.01569 0.02227 Iteration 1 RMS(Cart)= 0.00081816 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31173 0.00002 0.00001 0.00007 0.00008 3.31181 R2 3.26287 -0.00001 0.00001 -0.00007 -0.00006 3.26281 R3 2.57736 0.00000 0.00000 -0.00003 -0.00003 2.57733 R4 2.55703 0.00002 -0.00001 0.00008 0.00007 2.55710 R5 2.67223 -0.00003 -0.00002 0.00002 0.00000 2.67223 R6 1.84926 0.00001 0.00001 -0.00006 -0.00004 1.84921 R7 2.57357 0.00001 0.00000 0.00002 0.00002 2.57359 R8 2.55255 -0.00002 0.00000 -0.00005 -0.00005 2.55249 R9 2.74889 0.00000 -0.00002 0.00006 0.00004 2.74894 R10 2.50398 0.00000 0.00000 -0.00002 -0.00002 2.50397 R11 2.57697 0.00000 -0.00001 0.00004 0.00003 2.57700 R12 2.50558 0.00001 -0.00001 0.00005 0.00005 2.50563 R13 2.46843 -0.00003 -0.00001 -0.00003 -0.00004 2.46839 R14 2.61985 0.00001 0.00000 0.00003 0.00003 2.61988 R15 2.20025 -0.00002 -0.00001 0.00001 0.00001 2.20026 R16 2.04394 0.00001 0.00000 0.00000 0.00001 2.04395 R17 2.04183 0.00001 0.00001 0.00001 0.00002 2.04185 R18 2.95342 0.00000 0.00000 0.00002 0.00002 2.95343 R19 2.06045 0.00001 0.00001 -0.00001 0.00000 2.06045 R20 2.05998 0.00001 0.00001 0.00000 0.00001 2.06000 R21 2.97920 -0.00004 -0.00003 -0.00005 -0.00008 2.97912 R22 2.89503 -0.00002 0.00000 -0.00007 -0.00007 2.89496 R23 2.91591 0.00000 0.00001 -0.00004 -0.00003 2.91588 R24 2.85521 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06435 0.00001 0.00001 0.00000 0.00001 2.06436 R26 2.06392 0.00001 0.00001 0.00000 0.00001 2.06393 R27 2.06541 0.00002 0.00001 0.00002 0.00003 2.06544 R28 2.06413 0.00001 0.00001 -0.00001 0.00000 2.06413 R29 2.59498 0.00000 0.00000 0.00001 0.00001 2.59499 R30 2.04051 0.00001 0.00001 0.00000 0.00001 2.04052 R31 2.78486 -0.00001 0.00000 -0.00001 -0.00001 2.78484 R32 2.70578 0.00002 0.00001 0.00000 0.00001 2.70579 R33 2.65859 -0.00001 -0.00001 0.00000 -0.00001 2.65858 R34 2.65730 -0.00002 -0.00001 -0.00003 -0.00004 2.65726 R35 2.62248 0.00001 0.00000 0.00003 0.00003 2.62251 R36 2.04922 0.00001 0.00001 -0.00001 0.00000 2.04922 R37 2.65766 -0.00002 -0.00001 -0.00003 -0.00003 2.65762 R38 2.04894 0.00001 0.00001 -0.00001 -0.00001 2.04894 R39 2.65557 -0.00001 -0.00001 -0.00001 -0.00001 2.65556 R40 2.62465 0.00001 0.00000 0.00003 0.00003 2.62469 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04921 R42 2.04715 0.00001 0.00001 0.00000 0.00001 2.04716 R43 2.64480 0.00000 0.00000 0.00002 0.00002 2.64482 R44 2.64443 0.00001 0.00000 0.00000 0.00000 2.64444 R45 2.62503 -0.00001 0.00000 -0.00004 -0.00004 2.62499 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62435 -0.00001 0.00000 -0.00001 -0.00001 2.62434 R48 2.63518 0.00001 0.00001 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R50 2.62305 0.00001 0.00000 0.00003 0.00003 2.62308 R51 2.04840 0.00001 0.00001 0.00000 0.00001 2.04841 A1 1.55935 0.00000 0.00000 -0.00001 -0.00001 1.55934 A2 1.86066 -0.00003 -0.00002 -0.00011 -0.00013 1.86053 A3 1.90943 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11332 0.00000 -0.00001 -0.00001 -0.00002 2.11330 A5 2.26030 0.00000 0.00001 0.00000 0.00001 2.26031 A6 1.78755 0.00000 0.00001 0.00000 0.00000 1.78756 A7 1.78654 -0.00001 0.00001 -0.00004 -0.00003 1.78651 A8 1.96486 0.00001 0.00001 0.00002 0.00003 1.96489 A9 2.01072 0.00000 -0.00001 0.00001 0.00001 2.01072 A10 2.12184 0.00000 0.00001 0.00003 0.00004 2.12187 A11 2.15060 -0.00001 0.00000 -0.00004 -0.00004 2.15056 A12 1.93054 0.00001 0.00000 0.00002 0.00002 1.93056 A13 2.14591 0.00000 0.00002 -0.00007 -0.00005 2.14586 A14 2.20669 -0.00001 -0.00002 0.00005 0.00003 2.20672 A15 1.97759 0.00002 -0.00001 0.00008 0.00007 1.97766 A16 1.89253 -0.00001 0.00002 -0.00013 -0.00011 1.89242 A17 1.85837 -0.00001 -0.00003 -0.00002 -0.00005 1.85832 A18 1.92550 0.00000 0.00001 -0.00005 -0.00003 1.92547 A19 1.91179 0.00000 0.00000 0.00006 0.00006 1.91185 A20 1.89538 0.00001 0.00001 0.00005 0.00006 1.89544 A21 1.91629 0.00001 -0.00001 0.00003 0.00002 1.91632 A22 1.92331 0.00000 -0.00001 -0.00008 -0.00009 1.92322 A23 1.87054 -0.00002 -0.00002 -0.00017 -0.00019 1.87035 A24 1.90640 -0.00002 0.00001 -0.00005 -0.00005 1.90635 A25 1.91825 0.00002 0.00002 0.00012 0.00014 1.91839 A26 1.92886 0.00001 0.00001 0.00016 0.00016 1.92903 A27 1.95013 0.00001 0.00000 0.00005 0.00005 1.95018 A28 1.93435 0.00000 0.00001 0.00001 0.00002 1.93437 A29 1.88109 -0.00001 -0.00001 -0.00009 -0.00010 1.88100 A30 1.91052 -0.00001 -0.00002 0.00001 -0.00001 1.91051 A31 1.89747 0.00000 0.00001 0.00003 0.00004 1.89751 A32 1.88870 0.00001 0.00002 -0.00002 0.00000 1.88870 A33 1.92686 0.00000 -0.00002 0.00005 0.00003 1.92690 A34 1.92354 0.00001 0.00002 -0.00001 0.00000 1.92354 A35 1.93223 0.00000 0.00001 -0.00006 -0.00005 1.93219 A36 1.89560 0.00000 0.00000 0.00000 0.00000 1.89560 A37 1.89634 0.00000 -0.00001 0.00003 0.00003 1.89637 A38 1.88831 0.00000 0.00001 -0.00002 -0.00001 1.88830 A39 1.98024 0.00000 0.00000 -0.00002 -0.00002 1.98021 A40 2.14095 -0.00004 0.00000 -0.00026 -0.00025 2.14070 A41 2.16163 0.00004 0.00000 0.00027 0.00027 2.16190 A42 1.93129 0.00000 0.00000 0.00004 0.00004 1.93133 A43 2.10360 0.00000 0.00001 -0.00006 -0.00005 2.10354 A44 2.24806 0.00000 -0.00001 0.00002 0.00002 2.24808 A45 1.98895 -0.00001 0.00000 -0.00003 -0.00003 1.98892 A46 2.08806 0.00000 -0.00001 0.00002 0.00002 2.08808 A47 2.20609 0.00001 0.00001 0.00001 0.00002 2.20611 A48 2.11519 0.00001 0.00000 0.00003 0.00003 2.11522 A49 2.09636 0.00000 0.00000 0.00002 0.00002 2.09637 A50 2.07164 -0.00001 0.00000 -0.00005 -0.00005 2.07159 A51 2.11037 0.00000 0.00000 0.00003 0.00003 2.11040 A52 2.09811 0.00000 -0.00001 0.00001 0.00001 2.09811 A53 2.07458 0.00000 0.00001 -0.00004 -0.00003 2.07455 A54 2.09171 0.00001 0.00001 0.00001 0.00002 2.09173 A55 2.09822 0.00000 0.00001 0.00000 0.00000 2.09822 A56 2.09322 -0.00001 -0.00001 0.00000 -0.00002 2.09320 A57 2.09552 0.00001 0.00001 0.00001 0.00001 2.09553 A58 2.09693 0.00001 0.00001 0.00001 0.00002 2.09695 A59 2.09074 -0.00002 -0.00002 -0.00002 -0.00003 2.09070 A60 2.09182 0.00001 0.00001 0.00000 0.00001 2.09183 A61 2.09300 -0.00001 -0.00001 0.00001 -0.00001 2.09299 A62 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A63 2.11006 0.00000 0.00000 0.00004 0.00003 2.11009 A64 2.08359 0.00000 0.00000 -0.00002 -0.00002 2.08357 A65 2.08950 0.00000 0.00001 -0.00002 -0.00001 2.08949 A66 2.10488 -0.00003 -0.00001 -0.00012 -0.00012 2.10476 A67 2.13951 0.00003 0.00000 0.00012 0.00012 2.13963 A68 2.03873 0.00000 0.00001 -0.00001 0.00000 2.03873 A69 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A70 2.09045 0.00000 0.00000 0.00003 0.00003 2.09048 A71 2.09861 0.00000 0.00001 -0.00005 -0.00004 2.09857 A72 2.06798 0.00000 0.00000 -0.00002 -0.00002 2.06796 A73 2.07504 -0.00001 -0.00001 0.00001 0.00000 2.07504 A74 2.14016 0.00001 0.00000 0.00002 0.00002 2.14018 A75 2.06052 -0.00001 0.00000 -0.00003 -0.00003 2.06049 A76 2.10191 0.00001 0.00000 0.00004 0.00004 2.10195 A77 2.12076 0.00000 0.00000 -0.00001 -0.00001 2.12075 A78 2.08079 0.00001 0.00000 0.00003 0.00004 2.08082 A79 2.12041 0.00000 0.00000 -0.00004 -0.00003 2.12038 A80 2.08199 0.00000 -0.00001 0.00000 -0.00001 2.08198 A81 2.08060 0.00002 0.00001 0.00007 0.00008 2.08068 A82 2.05054 -0.00001 0.00000 -0.00004 -0.00004 2.05049 A83 2.15205 -0.00001 -0.00001 -0.00003 -0.00004 2.15201 A84 3.14145 0.00000 0.00003 -0.00003 0.00000 3.14145 A85 3.14222 -0.00002 -0.00014 -0.00017 -0.00030 3.14192 D1 0.00087 0.00001 -0.00002 0.00027 0.00025 0.00112 D2 3.11456 0.00001 0.00001 -0.00005 -0.00004 3.11452 D3 0.00624 -0.00001 0.00003 -0.00027 -0.00025 0.00600 D4 -3.11405 -0.00001 0.00002 -0.00028 -0.00026 -3.11432 D5 1.27579 -0.00001 -0.00010 -0.00021 -0.00031 1.27549 D6 -0.82481 0.00000 -0.00010 -0.00011 -0.00021 -0.82502 D7 -2.92447 0.00000 -0.00009 -0.00015 -0.00024 -2.92472 D8 0.00004 0.00000 0.00001 0.00005 0.00006 0.00010 D9 3.12540 0.00000 -0.00006 -0.00006 -0.00012 3.12528 D10 -0.00068 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D11 -3.13161 0.00000 -0.00003 0.00011 0.00008 -3.13153 D12 -3.12425 0.00000 0.00007 0.00011 0.00018 -3.12407 D13 0.02800 0.00000 0.00005 0.00022 0.00027 0.02827 D14 -1.53760 0.00001 -0.00018 0.00064 0.00046 -1.53714 D15 2.60169 0.00000 -0.00020 0.00073 0.00054 2.60223 D16 0.56508 0.00000 -0.00021 0.00075 0.00054 0.56563 D17 1.58414 0.00000 -0.00026 0.00051 0.00025 1.58439 D18 -0.55975 0.00000 -0.00028 0.00061 0.00032 -0.55943 D19 -2.59636 0.00000 -0.00029 0.00062 0.00033 -2.59603 D20 0.00061 0.00000 -0.00001 -0.00008 -0.00008 0.00053 D21 3.13450 0.00000 -0.00001 -0.00001 -0.00002 3.13448 D22 -0.00101 0.00000 0.00000 0.00008 0.00008 -0.00093 D23 -3.13475 0.00000 0.00001 0.00000 0.00001 -3.13474 D24 0.00098 0.00000 0.00001 -0.00004 -0.00003 0.00094 D25 3.13145 0.00000 0.00002 -0.00016 -0.00013 3.13131 D26 -0.00777 -0.00001 0.00001 -0.00019 -0.00018 -0.00795 D27 -3.12107 0.00000 -0.00002 0.00014 0.00012 -3.12095 D28 0.01289 0.00000 0.00001 -0.00002 -0.00001 0.01288 D29 -3.14105 0.00000 0.00000 0.00004 0.00004 -3.14100 D30 0.94354 0.00000 -0.00012 0.00004 -0.00009 0.94345 D31 3.05438 -0.00001 -0.00013 -0.00008 -0.00021 3.05417 D32 -1.10990 0.00001 -0.00011 0.00016 0.00005 -1.10985 D33 3.06909 0.00000 -0.00010 -0.00010 -0.00020 3.06889 D34 -1.10326 -0.00001 -0.00011 -0.00022 -0.00033 -1.10358 D35 1.01565 0.00001 -0.00009 0.00002 -0.00007 1.01559 D36 -1.12857 0.00000 -0.00008 -0.00003 -0.00011 -1.12868 D37 0.98226 -0.00001 -0.00009 -0.00015 -0.00023 0.98203 D38 3.10117 0.00001 -0.00006 0.00009 0.00003 3.10120 D39 -1.06217 0.00001 0.00003 -0.00013 -0.00010 -1.06227 D40 1.07372 0.00000 0.00001 -0.00008 -0.00007 1.07364 D41 3.13744 0.00001 0.00003 -0.00015 -0.00012 3.13732 D42 3.11446 0.00001 0.00004 -0.00009 -0.00005 3.11441 D43 -1.03284 0.00000 0.00001 -0.00003 -0.00002 -1.03286 D44 1.03088 0.00001 0.00004 -0.00010 -0.00006 1.03082 D45 1.00200 -0.00001 0.00000 -0.00030 -0.00029 1.00171 D46 3.13788 -0.00002 -0.00002 -0.00024 -0.00026 3.13762 D47 -1.08158 -0.00001 0.00000 -0.00031 -0.00031 -1.08189 D48 -0.00805 -0.00001 -0.00003 -0.00016 -0.00019 -0.00824 D49 -3.13774 -0.00001 -0.00003 -0.00009 -0.00012 -3.13786 D50 2.07361 0.00000 -0.00004 -0.00016 -0.00020 2.07341 D51 -1.05609 0.00000 -0.00004 -0.00009 -0.00013 -1.05621 D52 -2.10417 0.00000 -0.00002 -0.00004 -0.00006 -2.10423 D53 1.04932 0.00000 -0.00001 0.00002 0.00001 1.04933 D54 1.01138 0.00000 -0.00003 -0.00018 -0.00021 1.01117 D55 3.10548 0.00000 -0.00004 -0.00015 -0.00019 3.10529 D56 -1.08926 0.00000 -0.00001 -0.00022 -0.00023 -1.08949 D57 -1.13809 0.00000 -0.00003 -0.00023 -0.00025 -1.13834 D58 0.95601 0.00000 -0.00003 -0.00020 -0.00024 0.95577 D59 3.04446 0.00000 -0.00001 -0.00027 -0.00028 3.04418 D60 3.08526 0.00000 -0.00004 -0.00023 -0.00027 3.08499 D61 -1.10383 0.00000 -0.00005 -0.00021 -0.00025 -1.10408 D62 0.98462 0.00000 -0.00002 -0.00027 -0.00030 0.98432 D63 2.35893 0.00000 0.00004 0.00057 0.00060 2.35954 D64 -0.81348 0.00000 0.00007 0.00021 0.00028 -0.81321 D65 -1.76547 0.00000 0.00002 0.00064 0.00067 -1.76480 D66 1.34530 0.00000 0.00006 0.00028 0.00034 1.34564 D67 0.29984 0.00001 0.00003 0.00068 0.00071 0.30055 D68 -2.87258 0.00000 0.00006 0.00032 0.00038 -2.87220 D69 -0.01196 0.00001 -0.00003 0.00023 0.00020 -0.01176 D70 -3.14022 0.00001 -0.00001 0.00016 0.00014 -3.14008 D71 3.10609 0.00000 -0.00002 0.00024 0.00022 3.10631 D72 -0.02217 0.00000 -0.00001 0.00017 0.00016 -0.02201 D73 2.88195 0.00001 -0.00011 0.00104 0.00093 2.88288 D74 -0.26146 0.00001 -0.00011 0.00104 0.00093 -0.26053 D75 -0.27366 0.00001 -0.00012 0.00112 0.00099 -0.27266 D76 2.86612 0.00001 -0.00013 0.00112 0.00099 2.86711 D77 3.13056 0.00000 -0.00001 0.00008 0.00007 3.13063 D78 -0.02851 0.00000 -0.00003 0.00016 0.00013 -0.02838 D79 -0.00924 0.00000 -0.00001 0.00008 0.00007 -0.00917 D80 3.11487 0.00000 -0.00003 0.00016 0.00013 3.11500 D81 -3.13360 0.00000 0.00001 -0.00007 -0.00006 -3.13366 D82 -0.00080 0.00000 0.00002 -0.00007 -0.00005 -0.00085 D83 0.00622 0.00000 0.00001 -0.00007 -0.00006 0.00616 D84 3.13903 0.00000 0.00002 -0.00007 -0.00005 3.13898 D85 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00601 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.11830 0.00000 0.00002 -0.00011 -0.00009 -3.11839 D88 0.01434 0.00000 0.00001 -0.00008 -0.00006 0.01428 D89 3.13870 0.00000 0.00001 -0.00005 -0.00003 3.13867 D90 0.00030 0.00000 0.00001 -0.00003 -0.00002 0.00028 D91 0.00604 0.00000 0.00002 -0.00008 -0.00006 0.00598 D92 -3.13237 0.00000 0.00001 -0.00006 -0.00005 -3.13241 D93 3.14151 0.00000 -0.00002 0.00006 0.00004 3.14155 D94 0.00352 0.00000 -0.00002 0.00004 0.00002 0.00354 D95 -0.00327 0.00000 -0.00001 0.00004 0.00003 -0.00324 D96 -3.14126 0.00000 -0.00001 0.00002 0.00001 -3.14125 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13283 0.00000 -0.00001 0.00001 0.00000 -3.13283 D99 3.13793 0.00000 0.00000 0.00003 0.00003 3.13796 D100 0.00515 0.00000 -0.00001 0.00003 0.00002 0.00517 D101 -3.13027 0.00000 0.00000 0.00007 0.00007 -3.13020 D102 0.01209 0.00000 -0.00002 0.00012 0.00010 0.01219 D103 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D104 -3.14074 0.00000 -0.00003 0.00006 0.00004 -3.14070 D105 -0.00851 0.00000 -0.00001 -0.00005 -0.00007 -0.00858 D106 3.13092 0.00000 -0.00001 -0.00004 -0.00005 3.13087 D107 -3.13862 0.00000 -0.00001 0.00001 0.00000 -3.13863 D108 0.00080 0.00000 0.00000 0.00002 0.00002 0.00082 D109 3.14081 0.00000 0.00000 -0.00004 -0.00003 3.14078 D110 -0.00094 0.00000 0.00001 -0.00004 -0.00002 -0.00096 D111 -0.00155 0.00000 0.00003 -0.00009 -0.00006 -0.00161 D112 3.13989 0.00000 0.00004 -0.00009 -0.00005 3.13984 D113 -3.14087 0.00000 -0.00001 0.00003 0.00002 -3.14084 D114 0.00060 0.00000 0.00000 0.00002 0.00002 0.00063 D115 0.00088 0.00000 -0.00001 0.00003 0.00001 0.00089 D116 -3.14084 0.00000 -0.00001 0.00002 0.00001 -3.14082 D117 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D118 -3.14103 0.00000 0.00001 -0.00001 0.00000 -3.14103 D119 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D120 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D121 3.13860 0.00000 0.00001 -0.00002 -0.00001 3.13859 D122 -0.00086 0.00000 0.00000 -0.00003 -0.00003 -0.00089 D123 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14019 0.00000 0.00000 -0.00001 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004629 0.000006 NO RMS Displacement 0.000818 0.000004 NO Predicted change in Energy=-7.652740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977808 7.978945 6.708405 2 9 0 -1.990435 10.824719 2.785481 3 9 0 2.388945 9.338120 -0.082894 4 8 0 1.104439 8.426844 4.470467 5 7 0 1.120418 11.246803 5.076312 6 7 0 2.164776 10.972268 5.906175 7 7 0 2.660647 12.731341 4.559244 8 7 0 -0.490509 7.369026 6.504762 9 7 0 3.757600 4.164392 12.008297 10 6 0 3.056218 11.887455 5.554749 11 6 0 1.438877 12.294760 4.285857 12 6 0 -0.095608 10.449178 5.110272 13 6 0 -0.041960 9.199520 4.173200 14 6 0 -1.346695 8.339174 4.380021 15 6 0 -1.371844 7.106999 3.451574 16 6 0 -1.471547 7.889405 5.817034 17 6 0 -2.190728 7.268199 8.070940 18 6 0 -0.870270 7.016208 7.790590 19 6 0 2.974318 4.649050 11.296097 20 6 0 0.118065 6.414340 8.703097 21 6 0 -0.125487 6.326871 10.085950 22 6 0 0.803701 5.747263 10.938345 23 6 0 2.010779 5.244766 10.420375 24 6 0 2.269316 5.332841 9.041912 25 6 0 1.330360 5.911852 8.197982 26 6 0 0.080567 9.646952 2.713184 27 6 0 1.194253 9.282916 1.947676 28 6 0 1.298923 9.706954 0.629044 29 6 0 0.331115 10.491835 0.015927 30 6 0 -0.784503 10.862604 0.765931 31 6 0 -0.886528 10.438639 2.083730 32 1 0 4.021799 11.952369 6.037781 33 1 0 0.761575 12.702455 3.549292 34 1 0 0.928110 7.981960 5.324030 35 1 0 -2.204808 8.972955 4.144808 36 1 0 -2.741401 7.062474 8.976698 37 1 0 -1.041251 6.728737 10.505242 38 1 0 0.605530 5.688225 12.002695 39 1 0 3.199225 4.945784 8.640197 40 1 0 1.528365 5.971256 7.134579 41 1 0 1.970751 8.670771 2.386324 42 1 0 0.448654 10.802127 -1.015788 43 1 0 -1.573533 11.473712 0.342882 44 1 0 -0.935543 11.089598 4.839682 45 1 0 -0.224030 10.125157 6.143153 46 1 0 -0.492880 6.482123 3.624264 47 1 0 -2.267237 6.509559 3.641166 48 1 0 -1.382085 7.413509 2.403219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945975 0.000000 3 F 8.761914 5.442106 0.000000 4 O 4.676935 4.262303 4.818037 0.000000 5 N 5.489816 3.886318 5.645320 2.884349 0.000000 6 N 6.004142 5.198681 6.212056 3.108819 1.361883 7 N 7.680907 5.330479 5.756493 4.578030 2.200799 8 N 2.569071 5.293831 7.454247 2.793062 4.435393 9 N 9.381118 12.745988 13.222616 9.056856 10.255130 10 C 7.281266 5.853799 6.223132 4.118365 2.094435 11 C 6.633408 4.021484 5.360068 3.886734 1.350722 12 C 4.118636 3.022591 5.863141 2.437067 1.454674 13 C 4.066481 2.891987 4.903351 1.414082 2.521528 14 C 2.865600 3.022399 5.905126 2.454368 3.876309 15 C 3.734483 3.827241 5.622623 2.985316 5.097952 16 C 1.752535 4.251543 7.198008 2.955975 4.305702 17 C 1.726602 6.373777 9.578256 5.016373 5.980032 18 C 2.557284 6.388321 8.832073 4.112491 5.406300 19 C 8.219666 11.628338 12.321181 8.022307 9.254892 20 C 4.001402 7.675637 9.534098 4.789391 6.124621 21 C 4.719416 8.775279 10.899329 6.120151 7.131233 22 C 6.096934 10.002847 11.699357 7.007427 8.044171 23 C 6.792676 10.268261 11.279061 6.807971 8.085555 24 C 6.322929 9.351424 9.965875 5.641622 7.212552 25 C 5.005199 8.028643 9.024014 4.502288 6.184707 26 C 5.300726 2.383571 3.638961 2.371713 3.037299 27 C 6.463047 3.636113 2.356597 2.665596 3.694681 28 C 7.631191 4.088948 1.353160 4.053768 4.709691 29 C 7.877364 3.629165 2.361247 4.970427 5.176918 30 C 6.959819 2.352508 3.621508 4.819193 4.728183 31 C 5.640139 1.363864 4.078495 3.702402 3.692764 32 H 8.076654 6.927916 6.852968 4.837023 3.136919 33 H 6.802538 3.418020 5.211512 4.387137 2.139972 34 H 4.143996 4.800356 5.762641 0.978561 3.279870 35 H 2.856154 2.307109 6.253748 3.369778 4.134635 36 H 2.457836 7.283516 10.657167 6.079318 6.901830 37 H 4.441761 8.790491 11.431699 6.626165 7.386407 38 H 6.790965 10.866446 12.750050 8.030156 8.895937 39 H 7.147560 9.786324 9.800076 5.821731 7.531637 40 H 4.951568 7.406261 8.010511 3.647892 5.677524 41 H 6.606606 4.526568 2.591771 2.270165 3.820346 42 H 8.909217 4.516560 2.603524 6.014235 6.145135 43 H 7.396301 2.561501 4.521423 5.787218 5.451075 44 H 4.164029 2.324370 6.192870 3.374627 2.075496 45 H 3.536810 3.857918 6.797847 2.728915 2.050312 46 H 4.234060 4.669515 5.495877 2.655076 5.235776 47 H 3.474472 4.407881 6.599198 3.966349 5.998110 48 H 4.626086 3.486054 4.909741 3.388682 5.301140 6 7 8 9 10 6 N 0.000000 7 N 2.270341 0.000000 8 N 4.515772 6.516843 0.000000 9 N 9.280094 11.405451 7.655390 0.000000 10 C 1.325042 1.363690 5.822198 10.088900 0.000000 11 C 2.213898 1.325920 5.736630 11.450565 2.095657 12 C 2.452839 3.620613 3.404099 10.095964 3.492879 13 C 3.318964 4.463953 2.998013 10.058723 4.328092 14 C 4.646800 5.948280 2.487723 10.083314 5.775458 15 C 5.785590 7.008647 3.188631 10.401329 6.847177 16 C 4.768106 6.488559 1.306216 8.919162 6.045978 17 C 6.113653 8.106403 2.313833 7.779396 7.429616 18 C 5.330378 7.454644 1.386381 6.880340 6.644196 19 C 8.348036 10.526491 6.508470 1.164325 9.239280 20 C 5.725950 7.971245 2.472744 5.406739 6.964181 21 C 6.655489 8.906416 3.747564 4.842530 7.846981 22 C 7.380781 9.639425 4.895074 3.517925 8.471062 23 C 7.294244 9.530162 5.108908 2.596168 8.300155 24 C 6.453442 8.659403 4.266124 3.518480 7.466089 25 C 5.617512 7.843183 2.881998 4.843925 6.758187 26 C 4.036778 4.424727 4.459948 11.400796 4.684959 27 C 4.411977 4.567519 5.221919 11.575238 4.823018 28 C 5.495346 5.142731 6.572065 12.893893 5.666148 29 C 6.187742 5.575288 7.247896 13.985503 6.328704 30 C 5.927257 5.454398 6.725006 13.852348 6.223683 31 C 4.919990 4.895620 5.396747 12.626603 5.449062 32 H 2.103914 2.155367 6.448723 9.816794 1.081611 33 H 3.243057 2.151118 6.224788 12.386664 3.154595 34 H 3.287883 5.113042 1.944813 8.201175 4.453646 35 H 5.117902 6.161969 3.328783 10.977570 6.177429 36 H 6.984638 8.990666 3.357224 7.734758 8.282666 37 H 7.031186 9.224435 4.088658 5.644822 8.240692 38 H 8.217051 10.451505 5.852663 3.501092 9.274284 39 H 6.698019 8.806766 4.903704 3.502350 7.597843 40 H 5.188845 7.322100 2.535011 5.655739 6.311228 41 H 4.209975 4.656798 4.971306 10.774166 4.643728 42 H 7.133554 6.300458 8.320270 14.987843 7.151873 43 H 6.721356 6.106359 7.482657 14.762420 6.983504 44 H 3.280724 3.963149 4.100391 11.016947 4.133044 45 H 2.545614 4.197895 2.792496 9.261966 3.769873 46 H 5.694880 7.061986 3.013946 9.681449 6.748369 47 H 6.684966 7.989835 3.477877 10.573899 7.805301 48 H 6.125005 7.019364 4.197564 11.367965 7.046053 11 12 13 14 15 11 C 0.000000 12 C 2.537809 0.000000 13 C 3.433086 1.562890 0.000000 14 C 4.838898 2.559414 1.576484 0.000000 15 C 5.958946 3.943376 2.582243 1.543017 0.000000 16 C 5.497474 2.990846 2.542107 1.510922 2.493492 17 C 7.264104 4.824284 4.851761 3.934751 4.694156 18 C 6.743769 4.423742 4.305631 3.689065 4.368854 19 C 10.486083 9.018335 8.974429 8.950993 9.298774 20 C 7.472342 5.406845 5.320038 4.953735 5.502554 21 C 8.467822 6.461554 6.574169 6.172385 6.795363 22 C 9.355681 7.542095 7.642015 7.372504 7.914141 23 C 9.362788 7.727869 7.673396 7.571912 7.967072 24 C 8.472190 6.872232 6.633066 6.621692 6.903446 25 C 7.487190 5.670508 5.375025 5.256932 5.590946 26 C 3.365886 2.533897 1.531945 2.554546 3.017628 27 C 3.820750 3.609144 2.547182 3.641891 3.685265 28 C 4.482031 4.751527 3.823153 4.789566 4.675407 29 C 4.765499 5.112364 4.369461 5.147263 5.114768 30 C 4.402768 4.418008 3.863509 4.443581 4.654269 31 C 3.701629 3.128197 2.571885 3.145228 3.634054 32 H 3.139738 4.480279 5.250617 6.680125 7.697887 33 H 1.080500 2.872051 3.647669 4.916618 5.989170 34 H 4.465303 2.679712 1.935949 2.488673 3.092157 35 H 4.932618 2.749560 2.174867 1.092411 2.157822 36 H 8.176523 5.780937 5.909952 4.970372 5.692510 37 H 8.707032 6.621301 6.870087 6.340751 7.071535 38 H 10.192663 8.406175 8.605198 8.303244 8.890703 39 H 8.721614 7.321450 6.968042 7.094334 7.244814 40 H 6.936132 5.175605 4.653748 4.632557 4.823448 41 H 4.126065 3.853889 2.742902 3.884615 3.840974 42 H 5.596064 6.160309 5.452949 6.197110 6.076635 43 H 5.029491 5.095286 4.710520 5.116178 5.364030 44 H 2.719744 1.090343 2.194330 2.818717 4.240082 45 H 3.304843 1.090104 2.184186 2.749317 4.203731 46 H 6.160856 4.254829 2.808720 2.179176 1.092186 47 H 6.900685 4.732318 3.531402 2.177337 1.092982 48 H 5.943800 4.265963 2.849316 2.183084 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.446061 0.000000 18 C 2.240298 1.373210 0.000000 19 C 7.764390 6.628671 5.716019 0.000000 20 C 3.609993 2.541501 1.473676 4.242414 0.000000 21 C 4.740995 3.035059 2.509694 3.726705 1.406858 22 C 5.999446 4.416091 3.784278 2.458787 2.431341 23 C 6.349131 5.221760 4.284182 1.431843 2.810571 24 C 5.561468 4.957862 3.775782 2.458851 2.431526 25 C 4.174963 3.775431 2.495664 3.727678 1.406163 26 C 3.889976 6.286716 5.796978 10.345010 6.806632 27 C 4.901051 7.280903 6.598475 10.584627 7.417724 28 C 6.155829 8.573623 7.951934 11.923731 8.799208 29 C 6.608712 9.035196 8.600506 12.975628 9.598869 30 C 5.901321 8.261984 8.009242 12.791458 9.143320 31 C 4.558332 6.899225 6.654438 11.545266 7.811543 32 H 6.836173 8.041809 7.167312 9.060109 7.280990 33 H 5.770177 7.661106 7.279075 11.391513 8.155747 34 H 2.451525 4.216886 3.201682 7.138687 3.812047 35 H 2.123226 4.280293 4.347595 9.831604 5.720162 36 H 3.504257 1.079796 2.215880 6.623720 2.944738 37 H 4.848876 2.745568 2.735180 4.590789 2.165776 38 H 6.886353 5.076817 4.656539 2.681477 3.413534 39 H 6.200908 5.896546 4.644273 2.681873 3.413818 40 H 3.796669 4.048517 2.697355 4.599701 2.155347 41 H 4.922370 7.183313 6.325747 9.826773 6.958847 42 H 7.671934 10.100674 9.676003 13.993636 10.668584 43 H 6.544004 8.819872 8.708173 13.683270 9.917255 44 H 3.388768 5.159420 5.030371 9.922347 6.155819 45 H 2.580938 3.968183 3.577323 8.171292 4.521118 46 H 2.783248 4.824265 4.217338 8.616184 5.115896 47 H 2.696571 4.494917 4.407485 9.462207 5.596595 48 H 3.447986 5.726961 5.426193 10.281233 6.552652 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.417937 1.406354 0.000000 24 C 2.795209 2.432330 1.405261 0.000000 25 C 2.419949 2.795362 2.418057 1.388924 0.000000 26 C 8.088453 9.131471 9.083267 7.965863 6.752478 27 C 8.758506 9.668790 9.421252 8.190668 7.102741 28 C 10.143322 11.054686 10.783692 9.531573 8.467149 29 C 10.906914 11.917782 11.773086 10.575456 9.429781 30 C 10.386045 11.496396 11.514425 10.411338 9.177035 31 C 9.028917 10.162189 10.240622 9.189386 7.924043 32 H 8.076750 8.536687 8.260949 7.477577 6.956879 33 H 9.174031 10.147639 10.217114 9.314149 8.249008 34 H 5.150269 6.043996 5.885332 4.758079 3.564654 35 H 6.828068 8.099899 8.429312 7.566363 6.188375 36 H 2.935057 4.259764 5.288807 5.301242 4.302274 37 H 1.084402 2.134179 3.394740 3.879397 3.408121 38 H 2.148527 1.084251 2.162202 3.414780 3.879591 39 H 3.879602 3.415023 2.161210 1.084397 2.149766 40 H 3.401805 3.878653 3.399554 2.143479 1.083311 41 H 8.316990 9.112956 8.734134 7.451696 6.465069 42 H 11.983578 12.983798 12.810555 11.592464 10.468322 43 H 11.113693 12.276290 12.377516 11.320376 10.053331 44 H 7.131836 8.292117 8.601570 7.814737 6.574310 45 H 5.475613 6.573892 6.863470 6.130732 4.938663 46 H 6.473983 7.464376 7.347548 6.188819 4.956642 47 H 6.793799 7.953651 8.115342 7.150737 5.836482 48 H 7.860291 8.966739 8.971608 7.857108 6.572032 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414877 1.389084 0.000000 29 C 2.837569 2.436832 1.388742 0.000000 30 C 2.453151 2.794174 2.386405 1.394482 0.000000 31 C 1.399375 2.384084 2.725375 2.400270 1.388075 32 H 5.648115 5.643576 6.458357 7.212284 7.216684 33 H 3.240208 3.800741 4.217774 4.190085 3.677296 34 H 3.210458 3.628096 5.015575 5.901850 5.657510 35 H 2.779704 4.059197 5.017517 5.077948 4.123694 36 H 7.339934 8.356248 9.643693 10.074537 9.256735 37 H 8.395869 9.206153 10.577593 11.228091 10.583429 38 H 10.111485 10.694476 12.082670 12.916369 12.448746 39 H 8.182694 8.223166 9.510965 10.647195 10.624637 40 H 5.929215 6.163009 7.505335 8.517291 8.356693 41 H 2.152339 1.081703 2.147803 3.409320 3.875723 42 H 3.921116 3.412629 2.151240 1.083758 2.167684 43 H 3.419273 3.877575 3.384424 2.167641 1.083970 44 H 2.763276 4.020426 4.963266 5.022983 4.082865 45 H 3.476513 4.508096 5.735824 6.163241 5.456416 46 H 3.342911 3.674481 4.751993 5.456818 5.238677 47 H 4.026980 4.747772 5.658066 5.979324 5.423512 48 H 2.687694 3.215544 3.949100 4.255622 3.864464 31 32 33 34 35 31 C 0.000000 32 H 6.482096 0.000000 33 H 3.160535 4.169445 0.000000 34 H 4.452833 5.083749 5.045840 0.000000 35 H 2.852040 7.157576 4.802420 3.491105 0.000000 36 H 7.896331 8.848118 8.575370 5.258588 5.223508 37 H 9.203758 8.536921 9.344556 5.682774 6.844377 38 H 11.098582 9.300033 10.985618 7.068936 8.968492 39 H 9.479033 7.519403 9.592987 5.037190 8.101246 40 H 7.162421 6.572206 7.664939 2.771520 5.646725 41 H 3.373568 5.320604 4.366816 3.192440 4.540801 42 H 3.394385 7.990198 4.954708 6.955322 6.084281 43 H 2.138669 7.998045 4.152542 6.577414 4.594228 44 H 2.832211 5.172529 2.673317 3.655846 2.563993 45 H 4.125056 4.623514 3.787083 2.567428 3.040466 46 H 4.264062 7.492062 6.346008 2.675430 3.066906 47 H 4.446305 8.655629 6.894498 3.900030 2.515128 48 H 3.082055 7.938089 5.820800 3.767131 2.478281 36 37 38 39 40 36 H 0.000000 37 H 2.310484 0.000000 38 H 4.716690 2.457015 0.000000 39 H 6.315429 4.963764 4.311017 0.000000 40 H 4.776511 4.305587 4.962892 2.471892 0.000000 41 H 8.259784 8.874711 10.160414 7.382114 5.479873 42 H 11.136033 12.310420 13.987763 11.623271 9.535804 43 H 9.765537 11.228164 13.197402 11.586133 9.275016 44 H 6.049277 7.150305 9.102665 8.323861 6.126566 45 H 4.873003 5.588501 7.396538 6.691771 4.616135 46 H 5.834483 6.907198 8.487336 6.414947 4.082734 47 H 5.385020 6.976146 8.879332 7.570859 5.186549 48 H 6.721725 8.138049 9.953751 8.122681 5.739039 41 42 43 44 45 41 H 0.000000 42 H 4.293463 0.000000 43 H 4.959242 2.527103 0.000000 44 H 4.507353 6.023717 4.558045 0.000000 45 H 4.587600 7.222273 6.105972 1.770716 0.000000 46 H 3.520250 6.409291 6.070522 4.785605 4.437204 47 H 4.919960 6.891257 6.000226 4.917987 4.848420 48 H 3.580853 5.150141 4.557070 4.432762 4.762482 46 47 48 46 H 0.000000 47 H 1.774650 0.000000 48 H 1.774575 1.770065 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268586 0.0712263 0.0648154 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 3103.0457207762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.000260 -0.000331 0.000345 Rot= 1.000000 0.000012 0.000002 -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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3517 3433. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3067 2496. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409091 A.U. after 6 cycles NFock= 6 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 -0.000007959 0.000009184 0.000004086 2 9 0.000003038 -0.000000391 0.000011137 3 9 -0.000005718 0.000000333 -0.000001580 4 8 -0.000003032 -0.000000157 -0.000011686 5 7 -0.000002849 -0.000009000 0.000012114 6 7 0.000005556 -0.000004927 0.000006022 7 7 -0.000007268 -0.000006955 0.000006908 8 7 -0.000025724 0.000015737 -0.000018140 9 7 -0.000020555 0.000009171 -0.000017791 10 6 -0.000009138 0.000001760 -0.000021276 11 6 0.000010705 -0.000004417 0.000009082 12 6 0.000015576 -0.000005436 -0.000013542 13 6 -0.000007423 -0.000000880 0.000002292 14 6 0.000027189 0.000019874 0.000008776 15 6 -0.000012194 0.000006777 0.000005213 16 6 0.000030068 -0.000026177 0.000007501 17 6 -0.000001628 0.000001866 -0.000003438 18 6 0.000004903 -0.000004334 0.000009951 19 6 0.000028939 -0.000021475 0.000019309 20 6 0.000002778 0.000002061 -0.000003101 21 6 0.000011769 -0.000011454 -0.000003334 22 6 -0.000004558 0.000006599 -0.000024103 23 6 0.000000633 -0.000000746 -0.000002288 24 6 -0.000020866 0.000007221 0.000004570 25 6 -0.000001081 0.000000301 0.000005260 26 6 -0.000000320 0.000003437 -0.000002548 27 6 0.000007922 -0.000007260 -0.000004433 28 6 -0.000011577 0.000001747 0.000003405 29 6 0.000010345 0.000001008 -0.000005907 30 6 0.000005928 -0.000004863 0.000006916 31 6 -0.000004860 0.000001144 -0.000002444 32 1 0.000005151 -0.000000667 -0.000000346 33 1 0.000004697 0.000006914 -0.000008279 34 1 0.000001935 -0.000008111 0.000024934 35 1 -0.000009327 0.000012001 -0.000005177 36 1 -0.000000226 0.000002418 0.000006909 37 1 -0.000005557 0.000002000 0.000005167 38 1 0.000001418 -0.000002425 0.000007192 39 1 0.000005708 -0.000005265 -0.000002984 40 1 0.000001566 0.000000284 -0.000005029 41 1 -0.000003883 0.000005489 -0.000000677 42 1 -0.000001724 0.000001582 -0.000000802 43 1 -0.000006925 0.000005096 0.000000637 44 1 -0.000011035 0.000010461 -0.000008238 45 1 0.000002069 -0.000004667 0.000005546 46 1 0.000004231 0.000000656 0.000003900 47 1 -0.000007137 -0.000006452 0.000001242 48 1 0.000000444 0.000000939 -0.000010926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030068 RMS 0.000009643 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 0.000033111 RMS 0.000006304 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= -7.90D-08 DEPred=-7.65D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.00D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00188 0.00231 0.00342 0.00433 0.00757 Eigenvalues --- 0.00904 0.01007 0.01214 0.01502 0.01569 Eigenvalues --- 0.01738 0.01809 0.01944 0.02007 0.02023 Eigenvalues --- 0.02083 0.02092 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02153 0.02161 0.02166 0.02168 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02290 0.02405 0.02439 0.02520 0.02937 Eigenvalues --- 0.04341 0.04399 0.04620 0.05055 0.05370 Eigenvalues --- 0.05522 0.05604 0.05940 0.06515 0.06594 Eigenvalues --- 0.07211 0.08263 0.08355 0.09728 0.12739 Eigenvalues --- 0.15660 0.15884 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16019 0.16068 0.16356 0.17279 0.17997 Eigenvalues --- 0.18271 0.19060 0.20620 0.21847 0.22081 Eigenvalues --- 0.22129 0.22826 0.23030 0.23338 0.23643 Eigenvalues --- 0.23982 0.24229 0.24329 0.24735 0.24962 Eigenvalues --- 0.25004 0.25029 0.25097 0.25386 0.25777 Eigenvalues --- 0.26614 0.28198 0.28555 0.28945 0.29866 Eigenvalues --- 0.30777 0.32115 0.32891 0.34344 0.34464 Eigenvalues --- 0.34513 0.34777 0.34840 0.34973 0.35215 Eigenvalues --- 0.35343 0.35386 0.35420 0.35468 0.35535 Eigenvalues --- 0.35566 0.35708 0.35829 0.35915 0.35988 Eigenvalues --- 0.38102 0.38675 0.40765 0.41165 0.41867 Eigenvalues --- 0.42415 0.42608 0.44794 0.45055 0.45707 Eigenvalues --- 0.45974 0.46088 0.46287 0.46387 0.47225 Eigenvalues --- 0.47373 0.47801 0.48590 0.49819 0.50926 Eigenvalues --- 0.51223 0.52434 0.52832 0.54417 0.58532 Eigenvalues --- 0.62332 0.64620 1.26448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.77683881D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02984 0.06466 -0.05501 -0.04536 0.00588 Iteration 1 RMS(Cart)= 0.00079189 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31181 0.00001 0.00001 0.00006 0.00007 3.31188 R2 3.26281 0.00000 -0.00001 -0.00001 -0.00002 3.26278 R3 2.57733 0.00000 -0.00001 0.00000 0.00000 2.57733 R4 2.55710 0.00000 0.00001 0.00000 0.00001 2.55711 R5 2.67223 0.00001 0.00001 -0.00001 0.00001 2.67224 R6 1.84921 0.00003 -0.00001 0.00001 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00001 0.00001 2.57360 R8 2.55249 0.00000 -0.00001 0.00000 0.00000 2.55249 R9 2.74894 -0.00001 0.00001 -0.00002 -0.00001 2.74893 R10 2.50397 0.00000 0.00000 -0.00001 -0.00001 2.50396 R11 2.57700 -0.00001 0.00001 0.00000 0.00000 2.57701 R12 2.50563 -0.00002 0.00001 -0.00003 -0.00002 2.50561 R13 2.46839 -0.00003 0.00000 -0.00005 -0.00006 2.46834 R14 2.61988 0.00000 0.00000 0.00001 0.00001 2.61989 R15 2.20026 -0.00003 0.00000 -0.00002 -0.00001 2.20024 R16 2.04395 0.00000 0.00000 0.00001 0.00001 2.04395 R17 2.04185 0.00001 0.00000 0.00002 0.00002 2.04187 R18 2.95343 -0.00001 0.00000 -0.00004 -0.00003 2.95340 R19 2.06045 0.00002 0.00000 0.00004 0.00003 2.06048 R20 2.06000 0.00001 0.00000 0.00001 0.00001 2.06001 R21 2.97912 -0.00002 0.00000 -0.00005 -0.00005 2.97907 R22 2.89496 0.00000 -0.00001 -0.00002 -0.00003 2.89493 R23 2.91588 0.00001 0.00000 0.00000 -0.00001 2.91587 R24 2.85523 0.00000 0.00000 0.00000 0.00001 2.85523 R25 2.06436 0.00001 0.00000 0.00003 0.00003 2.06439 R26 2.06393 0.00001 0.00000 0.00001 0.00001 2.06394 R27 2.06544 0.00001 0.00000 0.00003 0.00002 2.06546 R28 2.06413 0.00001 0.00000 0.00003 0.00002 2.06415 R29 2.59499 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04052 0.00001 0.00000 0.00001 0.00001 2.04053 R31 2.78484 0.00000 0.00000 -0.00001 -0.00001 2.78483 R32 2.70579 0.00001 0.00000 0.00002 0.00002 2.70581 R33 2.65858 0.00000 0.00000 -0.00001 -0.00001 2.65857 R34 2.65726 0.00000 0.00000 -0.00001 -0.00001 2.65725 R35 2.62251 -0.00001 0.00001 -0.00001 -0.00001 2.62250 R36 2.04922 0.00001 0.00000 0.00002 0.00001 2.04923 R37 2.65762 0.00000 0.00000 -0.00001 -0.00001 2.65761 R38 2.04894 0.00001 0.00000 0.00002 0.00001 2.04895 R39 2.65556 -0.00001 0.00000 -0.00001 -0.00001 2.65554 R40 2.62469 0.00000 0.00001 0.00000 0.00000 2.62469 R41 2.04921 0.00001 0.00000 0.00001 0.00001 2.04922 R42 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R43 2.64482 0.00000 0.00000 0.00001 0.00001 2.64484 R44 2.64444 -0.00001 0.00000 -0.00002 -0.00002 2.64441 R45 2.62499 0.00000 -0.00001 0.00000 -0.00001 2.62498 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00001 2.62309 R51 2.04841 0.00001 0.00000 0.00001 0.00001 2.04842 A1 1.55934 0.00000 0.00000 0.00000 -0.00001 1.55934 A2 1.86053 0.00001 0.00002 -0.00001 0.00000 1.86054 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11330 0.00001 -0.00001 0.00003 0.00003 2.11333 A5 2.26031 -0.00001 0.00000 -0.00004 -0.00003 2.26028 A6 1.78756 -0.00001 0.00000 -0.00003 -0.00003 1.78753 A7 1.78651 0.00000 -0.00001 -0.00002 -0.00002 1.78649 A8 1.96489 0.00001 0.00000 0.00003 0.00003 1.96492 A9 2.01072 0.00001 0.00000 0.00003 0.00003 2.01076 A10 2.12187 0.00000 0.00000 0.00001 0.00001 2.12188 A11 2.15056 -0.00001 0.00000 -0.00004 -0.00004 2.15052 A12 1.93056 0.00000 0.00000 0.00001 0.00001 1.93057 A13 2.14586 0.00001 -0.00001 0.00001 0.00000 2.14586 A14 2.20672 -0.00001 0.00001 -0.00002 -0.00001 2.20671 A15 1.97766 0.00001 0.00000 0.00006 0.00006 1.97773 A16 1.89242 0.00000 -0.00002 -0.00004 -0.00006 1.89236 A17 1.85832 0.00000 0.00001 0.00002 0.00002 1.85834 A18 1.92547 0.00000 -0.00001 -0.00007 -0.00007 1.92540 A19 1.91185 0.00000 0.00002 0.00000 0.00002 1.91187 A20 1.89544 0.00000 0.00001 0.00003 0.00004 1.89548 A21 1.91632 0.00000 0.00001 0.00007 0.00008 1.91640 A22 1.92322 0.00000 0.00001 -0.00002 -0.00001 1.92322 A23 1.87035 0.00001 -0.00001 0.00005 0.00004 1.87040 A24 1.90635 0.00000 -0.00001 -0.00007 -0.00008 1.90627 A25 1.91839 0.00000 -0.00001 -0.00002 -0.00003 1.91836 A26 1.92903 -0.00001 0.00001 -0.00001 0.00000 1.92902 A27 1.95018 0.00000 0.00001 -0.00002 0.00000 1.95017 A28 1.93437 0.00000 0.00001 0.00002 0.00003 1.93440 A29 1.88100 0.00000 -0.00002 -0.00002 -0.00003 1.88096 A30 1.91051 -0.00001 0.00001 -0.00001 0.00000 1.91051 A31 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A32 1.88870 0.00000 -0.00001 0.00003 0.00001 1.88871 A33 1.92690 -0.00001 0.00002 -0.00006 -0.00004 1.92686 A34 1.92354 0.00001 -0.00001 0.00004 0.00004 1.92358 A35 1.93219 0.00001 -0.00001 0.00002 0.00001 1.93220 A36 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A37 1.89637 0.00000 0.00001 -0.00001 0.00000 1.89636 A38 1.88830 0.00000 0.00000 0.00001 0.00000 1.88830 A39 1.98021 0.00000 0.00000 -0.00002 -0.00001 1.98020 A40 2.14070 0.00000 -0.00003 -0.00007 -0.00011 2.14059 A41 2.16190 -0.00001 0.00003 0.00009 0.00012 2.16202 A42 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10354 0.00000 -0.00001 -0.00001 -0.00002 2.10353 A44 2.24808 0.00000 0.00000 0.00001 0.00001 2.24809 A45 1.98892 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08808 -0.00001 0.00001 -0.00002 -0.00001 2.08807 A47 2.20611 0.00001 0.00000 0.00003 0.00003 2.20614 A48 2.11522 0.00000 0.00000 0.00002 0.00003 2.11525 A49 2.09637 0.00000 0.00000 0.00000 0.00001 2.09638 A50 2.07159 0.00000 -0.00001 -0.00003 -0.00003 2.07155 A51 2.11040 0.00000 0.00000 0.00001 0.00001 2.11041 A52 2.09811 0.00000 0.00000 0.00002 0.00003 2.09814 A53 2.07455 0.00000 0.00000 -0.00003 -0.00004 2.07451 A54 2.09173 0.00001 0.00000 0.00002 0.00002 2.09175 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09320 0.00000 0.00000 -0.00002 -0.00002 2.09318 A57 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 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0.00000 -0.00001 -0.00001 0.00068 D121 3.13859 0.00000 0.00001 -0.00008 -0.00007 3.13852 D122 -0.00089 0.00000 -0.00001 0.00001 0.00000 -0.00089 D123 -0.00353 0.00000 0.00001 -0.00007 -0.00006 -0.00359 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004629 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-3.223532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977702 7.979233 6.708473 2 9 0 -1.990199 10.824788 2.785771 3 9 0 2.388592 9.337799 -0.083291 4 8 0 1.104535 8.426587 4.470353 5 7 0 1.120699 11.246773 5.076075 6 7 0 2.165386 10.971934 5.905430 7 7 0 2.660647 12.731609 4.559028 8 7 0 -0.490437 7.369156 6.504947 9 7 0 3.757416 4.164281 12.008543 10 6 0 3.056649 11.887282 5.553991 11 6 0 1.438812 12.295061 4.285922 12 6 0 -0.095299 10.449120 5.110147 13 6 0 -0.041777 9.199425 4.173146 14 6 0 -1.346595 8.339292 4.380120 15 6 0 -1.372038 7.107130 3.451672 16 6 0 -1.471385 7.889533 5.817144 17 6 0 -2.190762 7.268360 8.071008 18 6 0 -0.870286 7.016319 7.790752 19 6 0 2.974180 4.648975 11.296327 20 6 0 0.117980 6.414378 8.703275 21 6 0 -0.126226 6.325534 10.085922 22 6 0 0.802945 5.745906 10.938315 23 6 0 2.010665 5.244725 10.420584 24 6 0 2.269831 5.334138 9.042333 25 6 0 1.330893 5.913169 8.198394 26 6 0 0.080647 9.646815 2.713124 27 6 0 1.194202 9.282687 1.947457 28 6 0 1.298701 9.706719 0.628815 29 6 0 0.330886 10.491696 0.015832 30 6 0 -0.784596 10.862539 0.766003 31 6 0 -0.886469 10.438572 2.083818 32 1 0 4.022417 11.952077 6.036673 33 1 0 0.761206 12.703028 3.549774 34 1 0 0.928366 7.982065 5.324138 35 1 0 -2.204628 8.973234 4.144980 36 1 0 -2.741488 7.062772 8.976771 37 1 0 -1.042536 6.726288 10.505102 38 1 0 0.604244 5.685803 12.002513 39 1 0 3.200234 4.948095 8.640776 40 1 0 1.529429 5.973608 7.135144 41 1 0 1.970727 8.670496 2.385983 42 1 0 0.448297 10.801988 -1.015899 43 1 0 -1.573646 11.473719 0.343078 44 1 0 -0.935228 11.089549 4.839488 45 1 0 -0.223702 10.125180 6.143063 46 1 0 -0.493117 6.482157 3.624271 47 1 0 -2.267481 6.509773 3.641365 48 1 0 -1.382355 7.413640 2.403306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945699 0.000000 3 F 8.761898 5.442100 0.000000 4 O 4.676960 4.262225 4.818171 0.000000 5 N 5.489848 3.886032 5.645422 2.884547 0.000000 6 N 6.004372 5.198347 6.211682 3.108640 1.361888 7 N 7.680896 5.330176 5.757003 4.578489 2.200799 8 N 2.569066 5.293671 7.454477 2.793147 4.435464 9 N 9.381173 12.745860 13.223139 9.057005 10.255393 10 C 7.281419 5.853427 6.222950 4.118426 2.094411 11 C 6.633303 4.021228 5.360737 3.887267 1.350720 12 C 4.118645 3.022333 5.863151 2.437125 1.454669 13 C 4.066498 2.891879 4.903375 1.414086 2.521560 14 C 2.865550 3.022229 5.905139 2.454343 3.876253 15 C 3.734364 3.827078 5.622648 2.985312 5.097948 16 C 1.752570 4.251366 7.198057 2.955949 4.305710 17 C 1.726591 6.373550 9.578395 5.016492 5.980231 18 C 2.557290 6.388151 8.832332 4.112642 5.406499 19 C 8.219727 11.628211 12.321675 8.022459 9.255154 20 C 4.001406 7.675480 9.534454 4.789563 6.124873 21 C 4.719407 8.775528 10.900043 6.120769 7.132460 22 C 6.096934 10.003033 11.700075 7.007963 8.045269 23 C 6.792725 10.268125 11.279516 6.808126 8.085815 24 C 6.322976 9.350918 9.965963 5.641291 7.211863 25 C 5.005245 8.028085 9.024030 4.501866 6.183881 26 C 5.300673 2.383548 3.638961 2.371740 3.037287 27 C 6.463053 3.636104 2.356594 2.665699 3.694766 28 C 7.631125 4.088936 1.353166 4.053869 4.709732 29 C 7.877224 3.629179 2.361241 4.970509 5.176872 30 C 6.959606 2.352523 3.621498 4.819220 4.728056 31 C 5.639950 1.363862 4.078490 3.702395 3.692630 32 H 8.076910 6.927531 6.852575 4.836990 3.136905 33 H 6.802283 3.417852 5.212706 4.387857 2.139979 34 H 4.144123 4.800251 5.762861 0.978563 3.279764 35 H 2.856077 2.306877 6.253707 3.369755 4.134455 36 H 2.457819 7.283246 10.657306 6.079448 6.902012 37 H 4.441749 8.791123 11.432703 6.627151 7.388417 38 H 6.790951 10.866860 12.750985 8.030917 8.897565 39 H 7.147620 9.785560 9.799878 5.821021 7.530266 40 H 4.951647 7.405321 8.010102 3.646746 5.675658 41 H 6.606716 4.526559 2.591760 2.270325 3.820517 42 H 8.909059 4.516578 2.603527 6.014328 6.145089 43 H 7.396016 2.561518 4.521423 5.787233 5.450895 44 H 4.163996 2.323965 6.192750 3.374649 2.075459 45 H 3.536848 3.857639 6.797906 2.728991 2.050329 46 H 4.233992 4.669345 5.495903 2.655024 5.235810 47 H 3.474317 4.407753 6.599227 3.966344 5.998110 48 H 4.625958 3.485927 4.909745 3.388711 5.301121 6 7 8 9 10 6 N 0.000000 7 N 2.270361 0.000000 8 N 4.515841 6.517041 0.000000 9 N 9.280446 11.406020 7.655393 0.000000 10 C 1.325037 1.363692 5.822336 10.089453 0.000000 11 C 2.213906 1.325912 5.736776 11.450955 2.095633 12 C 2.452857 3.620597 3.404082 10.096063 3.492862 13 C 3.318759 4.464115 2.998079 10.058826 4.327996 14 C 4.646653 5.948314 2.487782 10.083376 5.775358 15 C 5.785413 7.008820 3.188788 10.401524 6.847107 16 C 4.768133 6.488624 1.306187 8.919153 6.046018 17 C 6.114099 8.106618 2.313831 7.779480 7.430016 18 C 5.330725 7.454936 1.386389 6.880371 6.644562 19 C 8.348396 10.527035 6.508477 1.164319 9.239822 20 C 5.726353 7.971659 2.472735 5.406776 6.964657 21 C 6.657103 8.907918 3.747690 4.842536 7.848702 22 C 7.382245 9.640871 4.895154 3.517929 8.472699 23 C 7.294620 9.530674 5.108908 2.596172 8.300686 24 C 6.452581 8.658830 4.265994 3.518505 7.465341 25 C 5.616508 7.842471 2.881823 4.843950 6.757302 26 C 4.036446 4.424898 4.460020 11.400948 4.684742 27 C 4.411611 4.567913 5.222100 11.575560 4.822833 28 C 5.494960 5.143096 6.572225 12.894266 5.665916 29 C 6.187357 5.575449 7.247995 13.985793 6.328400 30 C 5.926894 5.454371 6.725008 13.852481 6.223351 31 C 4.919656 4.895581 5.396715 12.626661 5.448765 32 H 2.103918 2.155347 6.448898 9.817496 1.081613 33 H 3.243074 2.151113 6.224937 12.387019 3.154582 34 H 3.287466 5.113156 1.944985 8.201235 4.453442 35 H 5.117715 6.161795 3.328808 10.977596 6.177218 36 H 6.985133 8.990841 3.357233 7.734898 8.283098 37 H 7.033723 9.226768 4.088928 5.644799 8.243342 38 H 8.219170 10.453595 5.852798 3.501080 9.276641 39 H 6.696242 8.805391 4.903504 3.502381 7.596129 40 H 5.186511 7.320287 2.534672 5.655759 6.309040 41 H 4.209634 4.657334 4.971587 10.774594 4.643621 42 H 7.133168 6.300615 8.320378 14.988179 7.151561 43 H 6.721005 6.106207 7.482607 14.762492 6.983143 44 H 3.280835 3.962996 4.100355 11.017059 4.133035 45 H 2.545821 4.197869 2.792450 9.262045 3.769975 46 H 5.694684 7.062270 3.014145 9.681714 6.748336 47 H 6.684847 7.989981 3.478007 10.574043 7.805261 48 H 6.124769 7.019530 4.197732 11.368208 7.045925 11 12 13 14 15 11 C 0.000000 12 C 2.537782 0.000000 13 C 3.433339 1.562873 0.000000 14 C 4.838954 2.559308 1.576457 0.000000 15 C 5.959151 3.943285 2.582212 1.543012 0.000000 16 C 5.497505 2.990810 2.542111 1.510925 2.493489 17 C 7.264186 4.824407 4.851853 3.934739 4.694100 18 C 6.743951 4.423841 4.305747 3.689111 4.368938 19 C 10.486456 9.018437 8.974536 8.951059 9.298965 20 C 7.472619 5.406959 5.320158 4.953781 5.502672 21 C 8.469037 6.462450 6.574748 6.172577 6.795309 22 C 9.356820 7.542851 7.642504 7.372659 7.914121 23 C 9.363137 7.727973 7.673504 7.571971 7.967244 24 C 8.471628 6.871606 6.632719 6.621610 6.903782 25 C 7.486496 5.669757 5.374600 5.256827 5.591310 26 C 3.366232 2.533844 1.531929 2.554507 3.017572 27 C 3.821341 3.609153 2.547208 3.641908 3.685282 28 C 4.482586 4.751497 3.823154 4.789544 4.675385 29 C 4.765847 5.112288 4.369451 5.147212 5.114707 30 C 4.402896 4.417876 3.863464 4.443474 4.654138 31 C 3.701722 3.128055 2.571824 3.145107 3.633911 32 H 3.139710 4.480281 5.250476 6.680020 7.697784 33 H 1.080510 2.872014 3.648096 4.916756 5.989527 34 H 4.465465 2.679560 1.935956 2.488821 3.092491 35 H 4.932449 2.749374 2.174829 1.092426 2.157829 36 H 8.176540 5.781042 5.910037 4.970355 5.692458 37 H 8.708991 6.622861 6.871070 6.341107 7.071386 38 H 10.194340 8.407334 8.605921 8.303472 8.890599 39 H 8.720393 7.320325 6.967364 7.094156 7.245268 40 H 6.934482 5.174028 4.652743 4.632292 4.824039 41 H 4.126763 3.853963 2.742971 3.884701 3.841078 42 H 5.596401 6.160232 5.452942 6.197058 6.076577 43 H 5.029466 5.095121 4.710462 5.116043 5.363870 44 H 2.719515 1.090361 2.194273 2.818538 4.239870 45 H 3.304740 1.090111 2.184192 2.749228 4.203676 46 H 6.161167 4.254748 2.808651 2.179147 1.092192 47 H 6.900842 4.732246 3.531399 2.177368 1.092995 48 H 5.944031 4.265869 2.849301 2.183095 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.446071 0.000000 18 C 2.240301 1.373217 0.000000 19 C 7.764387 6.628762 5.716056 0.000000 20 C 3.609975 2.541523 1.473670 4.242457 0.000000 21 C 4.741098 3.034981 2.509705 3.726721 1.406855 22 C 5.999509 4.416061 3.784284 2.458799 2.431344 23 C 6.349122 5.221839 4.284209 1.431853 2.810604 24 C 5.561348 4.957981 3.775781 2.458870 2.431530 25 C 4.174821 3.775556 2.495657 3.727702 1.406156 26 C 3.889959 6.286753 5.797075 10.345158 6.806758 27 C 4.901093 7.281029 6.598684 10.584941 7.417987 28 C 6.155835 8.573692 7.952113 11.924086 8.799462 29 C 6.608680 9.035179 8.600607 12.975899 9.599038 30 C 5.901226 8.261872 8.009235 12.791579 9.143363 31 C 4.558229 6.899121 6.654410 11.545318 7.811547 32 H 6.836250 8.042345 7.167778 9.060798 7.281587 33 H 5.770196 7.661024 7.279170 11.391844 8.155945 34 H 2.451616 4.217064 3.201874 7.138759 3.812209 35 H 2.123249 4.280243 4.347601 9.831634 5.720167 36 H 3.504274 1.079801 2.215896 6.623867 2.944787 37 H 4.849124 2.745374 2.735231 4.590782 2.165795 38 H 6.886469 5.076739 4.656549 2.681475 3.413538 39 H 6.200724 5.896703 4.644268 2.681888 3.413822 40 H 3.796417 4.048709 2.697351 4.599718 2.155343 41 H 4.922490 7.183556 6.326071 9.827196 6.959233 42 H 7.671900 10.100646 9.676107 13.993948 10.668767 43 H 6.543871 8.819682 8.708098 13.683330 9.917229 44 H 3.388713 5.159512 5.030445 9.922461 6.155918 45 H 2.580902 3.968339 3.577425 8.171377 4.521226 46 H 2.783237 4.824270 4.217481 8.616446 5.116084 47 H 2.696576 4.494784 4.407511 9.462347 5.596648 48 H 3.447998 5.726908 5.426292 10.281468 6.552797 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.417944 1.406348 0.000000 24 C 2.795180 2.432294 1.405254 0.000000 25 C 2.419918 2.795331 2.418065 1.388925 0.000000 26 C 8.088995 9.131953 9.083408 7.965588 6.752141 27 C 8.759161 9.669407 9.421552 8.190561 7.102574 28 C 10.143949 11.055298 10.784018 9.531519 8.467029 29 C 10.907455 11.918305 11.773327 10.575331 9.429594 30 C 10.386470 11.496789 11.514524 10.411070 9.176710 31 C 9.029326 10.162547 10.240660 9.189037 7.923636 32 H 8.078715 8.538598 8.261622 7.476809 6.955986 33 H 9.175031 10.148587 10.217410 9.313683 8.248418 34 H 5.150810 6.044428 5.885420 4.757732 3.564225 35 H 6.828240 8.100033 8.429335 7.566232 6.188220 36 H 2.934848 4.259671 5.288937 5.301490 4.302528 37 H 1.084408 2.134156 3.394733 3.879375 3.408113 38 H 2.148526 1.084257 2.162191 3.414750 3.879567 39 H 3.879577 3.414994 2.161199 1.084402 2.149768 40 H 3.401785 3.878626 3.399556 2.143476 1.083315 41 H 8.317759 9.113689 8.734547 7.451694 6.465010 42 H 11.984121 12.984336 12.810829 11.592386 10.468177 43 H 11.114038 12.276607 12.377552 11.320062 10.052963 44 H 7.132699 8.292855 8.601680 7.814158 6.573619 45 H 5.476582 6.574685 6.863558 6.130054 4.937832 46 H 6.473953 7.464387 7.347791 6.189283 4.957152 47 H 6.793470 7.953395 8.115461 7.151208 5.837015 48 H 7.860307 8.966786 8.971819 7.857447 6.572380 26 27 28 29 30 26 C 0.000000 27 C 1.399586 0.000000 28 C 2.414869 1.389079 0.000000 29 C 2.837575 2.436841 1.388741 0.000000 30 C 2.453144 2.794174 2.386392 1.394482 0.000000 31 C 1.399364 2.384084 2.725364 2.400279 1.388079 32 H 5.647810 5.643237 6.457955 7.211840 7.216261 33 H 3.240924 3.801794 4.218859 4.190932 3.677810 34 H 3.210516 3.628260 5.015740 5.901978 5.657559 35 H 2.779640 4.059177 5.017443 5.077836 4.123524 36 H 7.339958 8.356371 9.643752 10.074494 9.256585 37 H 8.396781 9.207143 10.578536 11.228953 10.584194 38 H 10.112196 10.695316 12.083503 12.917115 12.449363 39 H 8.182105 8.222735 9.510618 10.646799 10.624103 40 H 5.928378 6.162344 7.504776 8.516703 8.355975 41 H 2.152353 1.081700 2.147794 3.409320 3.875718 42 H 3.921124 3.412643 2.151252 1.083760 2.167687 43 H 3.419267 3.877581 3.384422 2.167648 1.083977 44 H 2.763134 4.020332 4.963107 5.022761 4.082586 45 H 3.476484 4.508144 5.735831 6.163186 5.456288 46 H 3.342821 3.674469 4.751965 5.456759 5.238550 47 H 4.026954 4.747802 5.658054 5.979273 5.423396 48 H 2.687644 3.215554 3.949063 4.255545 3.864322 31 32 33 34 35 31 C 0.000000 32 H 6.481737 0.000000 33 H 3.160953 4.169423 0.000000 34 H 4.452834 5.083488 5.046167 0.000000 35 H 2.851867 7.157380 4.802271 3.491201 0.000000 36 H 7.896196 8.848722 8.575176 5.258769 5.223436 37 H 9.204534 8.539876 9.346203 5.683645 6.844734 38 H 11.099169 9.302760 10.987032 7.069552 8.968712 39 H 9.478406 7.517519 9.591983 5.036511 8.101016 40 H 7.161589 6.569910 7.663559 2.770364 5.646416 41 H 3.373569 5.320314 4.367913 3.192681 4.540849 42 H 3.394395 7.989732 4.955526 6.955466 6.084162 43 H 2.138672 7.997610 4.152786 6.577437 4.594021 44 H 2.831937 5.172568 2.672933 3.655725 2.563689 45 H 4.124918 4.623678 3.786884 2.567264 3.040293 46 H 4.263912 7.491979 6.346504 2.675796 3.066899 47 H 4.446190 8.655576 6.894762 3.900360 2.515198 48 H 3.081914 7.937905 5.821243 3.767466 2.478285 36 37 38 39 40 36 H 0.000000 37 H 2.309861 0.000000 38 H 4.716469 2.456976 0.000000 39 H 6.315759 4.963747 4.310992 0.000000 40 H 4.776882 4.305596 4.962871 2.471881 0.000000 41 H 8.260038 8.875798 10.161364 7.381760 5.479277 42 H 11.135974 12.311271 13.988522 11.622934 9.535282 43 H 9.765294 11.228843 13.197940 11.585572 9.274290 44 H 6.049348 7.151835 9.103811 8.322817 6.125147 45 H 4.873139 5.590201 7.397751 6.690599 4.614461 46 H 5.834512 6.907047 8.487244 6.415568 4.083570 47 H 5.384891 6.975547 8.878881 7.571582 5.187532 48 H 6.721665 8.137999 9.953732 8.123119 5.739553 41 42 43 44 45 41 H 0.000000 42 H 4.293467 0.000000 43 H 4.959244 2.527112 0.000000 44 H 4.507336 6.023487 4.557726 0.000000 45 H 4.587731 7.222216 6.105795 1.770758 0.000000 46 H 3.520328 6.409242 6.070376 4.785423 4.437174 47 H 4.920072 6.891202 6.000072 4.917799 4.848371 48 H 3.580942 5.150064 4.556904 4.432518 4.762427 46 47 48 46 H 0.000000 47 H 1.774661 0.000000 48 H 1.774587 1.770088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268669 0.0712240 0.0648126 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 3103.0407762167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000888 -0.000209 0.000337 Rot= 1.000000 0.000011 -0.000011 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3028 2556. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3125 764. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409095 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006947 0.000000998 -0.000001743 2 9 -0.000004245 0.000001976 0.000003662 3 9 -0.000007823 0.000000800 0.000000891 4 8 -0.000001174 0.000007054 -0.000010663 5 7 -0.000003870 -0.000016005 0.000008111 6 7 0.000003005 -0.000003035 -0.000003781 7 7 -0.000000749 -0.000019626 0.000003875 8 7 -0.000007815 0.000006090 -0.000015157 9 7 -0.000010372 0.000003858 -0.000009316 10 6 0.000005192 0.000017698 -0.000006467 11 6 -0.000002886 0.000002316 0.000002511 12 6 0.000011701 0.000009483 -0.000007464 13 6 -0.000004718 -0.000002822 0.000009568 14 6 0.000018669 0.000015988 0.000003899 15 6 -0.000012279 -0.000002315 0.000000835 16 6 -0.000000294 -0.000004873 0.000008257 17 6 0.000003778 0.000007810 0.000003409 18 6 -0.000001798 -0.000005991 0.000005089 19 6 0.000012593 -0.000013053 0.000005586 20 6 0.000000770 0.000001594 -0.000002768 21 6 0.000005820 -0.000008073 0.000005043 22 6 -0.000008940 0.000006233 -0.000012272 23 6 0.000004492 -0.000002433 -0.000001499 24 6 -0.000012413 0.000003936 -0.000000283 25 6 0.000006981 -0.000001961 -0.000001342 26 6 0.000009572 -0.000002227 -0.000004631 27 6 -0.000000152 -0.000005387 0.000002055 28 6 -0.000002218 0.000002153 -0.000004551 29 6 0.000004172 -0.000001210 -0.000002405 30 6 -0.000001001 -0.000000341 0.000006947 31 6 0.000000761 0.000007792 -0.000010960 32 1 0.000003666 -0.000003628 -0.000000085 33 1 0.000006431 0.000003754 -0.000003431 34 1 -0.000001224 -0.000008702 0.000014110 35 1 -0.000004533 0.000002028 0.000001139 36 1 0.000001542 0.000002883 0.000002595 37 1 -0.000000253 -0.000000173 0.000002597 38 1 0.000000910 -0.000001374 0.000003272 39 1 0.000002946 -0.000003926 -0.000003193 40 1 0.000000902 -0.000001552 0.000000069 41 1 -0.000002415 0.000002804 0.000001381 42 1 -0.000001052 0.000000572 0.000001247 43 1 -0.000003015 0.000003127 0.000002001 44 1 -0.000001753 0.000002081 0.000003054 45 1 0.000000036 -0.000004091 0.000001891 46 1 0.000001359 0.000000870 0.000001778 47 1 -0.000001052 0.000000033 0.000000445 48 1 -0.000000306 -0.000001132 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019626 RMS 0.000006165 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 0.000019228 RMS 0.000003657 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= -3.91D-08 DEPred=-3.22D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.02D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00149 0.00230 0.00323 0.00390 0.00739 Eigenvalues --- 0.00906 0.01012 0.01229 0.01516 0.01571 Eigenvalues --- 0.01738 0.01811 0.01972 0.02008 0.02027 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02134 0.02160 0.02161 0.02165 0.02166 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02286 0.02426 0.02443 0.02584 0.03049 Eigenvalues --- 0.04380 0.04454 0.04794 0.05093 0.05401 Eigenvalues --- 0.05512 0.05596 0.05975 0.06591 0.06609 Eigenvalues --- 0.07265 0.08265 0.08377 0.09716 0.12789 Eigenvalues --- 0.15708 0.15922 0.15975 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16035 0.16293 0.17239 0.18025 Eigenvalues --- 0.18528 0.19087 0.20794 0.22028 0.22082 Eigenvalues --- 0.22299 0.22898 0.23106 0.23526 0.23767 Eigenvalues --- 0.24007 0.24164 0.24698 0.24860 0.24964 Eigenvalues --- 0.25002 0.25082 0.25295 0.25771 0.25872 Eigenvalues --- 0.26675 0.28316 0.28654 0.29013 0.29986 Eigenvalues --- 0.31300 0.32079 0.32885 0.34386 0.34456 Eigenvalues --- 0.34491 0.34812 0.34908 0.35073 0.35294 Eigenvalues --- 0.35372 0.35388 0.35421 0.35457 0.35485 Eigenvalues --- 0.35633 0.35820 0.35920 0.35953 0.36166 Eigenvalues --- 0.37403 0.38150 0.40601 0.41183 0.41867 Eigenvalues --- 0.42403 0.42592 0.44783 0.45137 0.45779 Eigenvalues --- 0.46061 0.46209 0.46371 0.46578 0.47186 Eigenvalues --- 0.47418 0.48180 0.49349 0.49580 0.50754 Eigenvalues --- 0.51462 0.52455 0.52865 0.54324 0.58609 Eigenvalues --- 0.62249 0.63282 1.25626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.75014161D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35649 -0.27233 -0.12512 0.02831 0.01266 Iteration 1 RMS(Cart)= 0.00083517 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31188 0.00000 0.00003 0.00002 0.00004 3.31192 R2 3.26278 0.00001 -0.00001 0.00001 0.00000 3.26279 R3 2.57733 0.00000 0.00000 0.00001 0.00001 2.57733 R4 2.55711 -0.00001 0.00001 -0.00001 0.00000 2.55711 R5 2.67224 0.00000 0.00000 0.00001 0.00001 2.67224 R6 1.84922 0.00002 0.00000 0.00002 0.00002 1.84924 R7 2.57360 0.00000 0.00000 0.00000 0.00001 2.57360 R8 2.55249 0.00000 0.00000 0.00001 0.00000 2.55249 R9 2.74893 -0.00001 0.00000 -0.00002 -0.00002 2.74890 R10 2.50396 0.00001 0.00000 0.00001 0.00000 2.50396 R11 2.57701 -0.00001 0.00000 -0.00002 -0.00001 2.57699 R12 2.50561 -0.00001 -0.00001 -0.00001 -0.00002 2.50559 R13 2.46834 -0.00002 -0.00002 -0.00003 -0.00005 2.46829 R14 2.61989 0.00000 0.00001 0.00000 0.00001 2.61990 R15 2.20024 -0.00001 -0.00001 -0.00001 -0.00001 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95340 0.00000 -0.00001 -0.00001 -0.00002 2.95338 R19 2.06048 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06001 0.00000 0.00001 0.00001 0.00001 2.06002 R21 2.97907 -0.00001 -0.00003 0.00001 -0.00002 2.97905 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89493 R23 2.91587 0.00001 0.00000 0.00002 0.00002 2.91589 R24 2.85523 0.00000 0.00000 -0.00001 -0.00001 2.85522 R25 2.06439 0.00000 0.00001 0.00000 0.00002 2.06440 R26 2.06394 0.00000 0.00001 0.00001 0.00001 2.06395 R27 2.06546 0.00000 0.00001 0.00000 0.00001 2.06547 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.59500 0.00000 0.00001 0.00001 0.00001 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78483 0.00000 -0.00001 0.00001 0.00000 2.78483 R32 2.70581 0.00000 0.00001 0.00000 0.00001 2.70582 R33 2.65857 0.00000 0.00000 0.00001 0.00001 2.65858 R34 2.65725 0.00000 -0.00001 0.00001 0.00000 2.65725 R35 2.62250 -0.00001 0.00000 -0.00002 -0.00002 2.62248 R36 2.04923 0.00000 0.00001 0.00000 0.00000 2.04924 R37 2.65761 0.00000 -0.00001 0.00001 0.00000 2.65761 R38 2.04895 0.00000 0.00000 0.00001 0.00001 2.04896 R39 2.65554 0.00000 -0.00001 -0.00001 -0.00001 2.65553 R40 2.62469 -0.00001 0.00000 -0.00001 0.00000 2.62468 R41 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64484 0.00000 0.00001 -0.00001 0.00000 2.64483 R44 2.64441 0.00001 -0.00001 0.00002 0.00001 2.64443 R45 2.62498 0.00000 -0.00001 0.00000 0.00000 2.62498 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 -0.00001 2.62434 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62309 -0.00001 0.00000 -0.00001 -0.00001 2.62308 R51 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 A1 1.55934 -0.00001 0.00000 -0.00002 -0.00003 1.55931 A2 1.86054 0.00000 -0.00002 0.00005 0.00004 1.86058 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11333 0.00001 0.00001 0.00006 0.00007 2.11340 A5 2.26028 -0.00001 -0.00001 -0.00005 -0.00007 2.26021 A6 1.78753 0.00000 -0.00001 0.00000 -0.00001 1.78752 A7 1.78649 0.00001 -0.00001 0.00001 0.00001 1.78650 A8 1.96492 0.00000 0.00001 0.00001 0.00002 1.96494 A9 2.01076 0.00000 0.00001 -0.00001 0.00001 2.01076 A10 2.12188 0.00000 0.00001 0.00000 0.00001 2.12189 A11 2.15052 0.00000 -0.00002 0.00001 -0.00001 2.15051 A12 1.93057 0.00000 0.00001 -0.00001 0.00000 1.93057 A13 2.14586 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20671 -0.00001 -0.00001 -0.00002 -0.00003 2.20668 A15 1.97773 0.00000 0.00003 0.00001 0.00004 1.97776 A16 1.89236 0.00000 -0.00002 -0.00004 -0.00006 1.89230 A17 1.85834 0.00000 0.00000 0.00006 0.00006 1.85840 A18 1.92540 0.00000 -0.00003 -0.00002 -0.00005 1.92535 A19 1.91187 0.00000 0.00001 0.00000 0.00001 1.91188 A20 1.89548 0.00000 0.00002 -0.00001 0.00001 1.89549 A21 1.91640 0.00000 0.00003 0.00000 0.00003 1.91643 A22 1.92322 0.00000 -0.00002 0.00001 -0.00001 1.92321 A23 1.87040 0.00000 0.00000 -0.00002 -0.00002 1.87038 A24 1.90627 0.00000 -0.00003 0.00000 -0.00003 1.90625 A25 1.91836 0.00000 0.00001 -0.00001 0.00000 1.91836 A26 1.92902 0.00000 0.00001 0.00001 0.00002 1.92905 A27 1.95017 0.00000 0.00000 0.00002 0.00001 1.95019 A28 1.93440 0.00000 0.00001 -0.00001 -0.00001 1.93439 A29 1.88096 0.00000 -0.00001 0.00004 0.00003 1.88099 A30 1.91051 0.00000 0.00000 -0.00004 -0.00005 1.91046 A31 1.89751 0.00000 0.00000 0.00001 0.00002 1.89753 A32 1.88871 0.00000 0.00001 -0.00002 -0.00001 1.88871 A33 1.92686 -0.00001 -0.00002 -0.00003 -0.00004 1.92681 A34 1.92358 0.00000 0.00002 0.00002 0.00003 1.92361 A35 1.93220 0.00001 0.00000 0.00003 0.00003 1.93223 A36 1.89559 0.00000 0.00000 -0.00001 -0.00001 1.89558 A37 1.89636 0.00000 0.00000 -0.00002 -0.00002 1.89635 A38 1.88830 0.00000 0.00000 0.00000 0.00001 1.88831 A39 1.98020 0.00001 -0.00001 0.00002 0.00001 1.98021 A40 2.14059 0.00001 -0.00005 0.00002 -0.00003 2.14057 A41 2.16202 -0.00002 0.00006 -0.00004 0.00002 2.16204 A42 1.93134 0.00000 0.00000 0.00002 0.00003 1.93137 A43 2.10353 0.00000 -0.00001 -0.00002 -0.00003 2.10350 A44 2.24809 0.00000 0.00000 0.00000 0.00000 2.24809 A45 1.98890 0.00000 -0.00001 -0.00002 -0.00003 1.98887 A46 2.08807 0.00000 -0.00001 -0.00001 -0.00001 2.08805 A47 2.20614 0.00001 0.00001 0.00003 0.00005 2.20619 A48 2.11525 0.00000 0.00001 0.00001 0.00002 2.11527 A49 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A50 2.07155 0.00000 -0.00001 -0.00002 -0.00003 2.07152 A51 2.11041 0.00000 0.00001 0.00001 0.00002 2.11042 A52 2.09814 0.00000 0.00001 0.00002 0.00003 2.09817 A53 2.07451 0.00000 -0.00001 -0.00003 -0.00004 2.07447 A54 2.09175 0.00000 0.00001 0.00001 0.00002 2.09177 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09318 0.00000 -0.00001 -0.00001 -0.00002 2.09317 A57 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A58 2.09698 0.00000 0.00001 0.00001 0.00002 2.09700 A59 2.09067 0.00000 -0.00002 -0.00002 -0.00003 2.09063 A60 2.09185 0.00000 0.00001 0.00001 0.00002 2.09187 A61 2.09298 0.00000 -0.00001 -0.00001 -0.00001 2.09296 A62 2.09835 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11011 0.00000 0.00001 0.00000 0.00001 2.11012 A64 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 A65 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08945 A66 2.10481 0.00000 0.00001 -0.00001 0.00000 2.10480 A67 2.13958 0.00000 -0.00001 0.00001 0.00000 2.13958 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09412 0.00000 0.00000 -0.00001 -0.00001 2.09411 A70 2.09050 0.00000 0.00001 -0.00001 0.00000 2.09050 A71 2.09857 0.00000 0.00000 0.00001 0.00001 2.09858 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07502 0.00000 -0.00001 -0.00001 -0.00002 2.07501 A74 2.14020 0.00000 0.00001 0.00001 0.00002 2.14022 A75 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06046 A76 2.10196 0.00000 0.00001 0.00000 0.00001 2.10197 A77 2.12075 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08083 0.00000 0.00001 0.00000 0.00000 2.08083 A79 2.12038 0.00000 0.00000 0.00001 0.00001 2.12040 A80 2.08197 0.00000 -0.00001 -0.00001 -0.00001 2.08196 A81 2.08066 0.00000 0.00000 0.00001 0.00001 2.08067 A82 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05050 A83 2.15201 0.00000 0.00000 0.00001 0.00000 2.15201 A84 3.14143 0.00000 -0.00001 -0.00003 -0.00005 3.14139 A85 3.14194 0.00000 -0.00005 0.00002 -0.00003 3.14191 D1 0.00100 0.00000 0.00001 0.00000 0.00001 0.00101 D2 3.11446 0.00000 0.00000 0.00001 0.00001 3.11447 D3 0.00609 0.00000 -0.00002 -0.00004 -0.00006 0.00603 D4 -3.11442 0.00000 -0.00007 -0.00008 -0.00015 -3.11457 D5 1.27503 0.00000 -0.00018 -0.00008 -0.00026 1.27476 D6 -0.82543 0.00000 -0.00016 -0.00009 -0.00025 -0.82568 D7 -2.92514 0.00000 -0.00016 -0.00010 -0.00026 -2.92540 D8 0.00008 0.00000 0.00000 0.00005 0.00004 0.00012 D9 3.12526 0.00000 -0.00001 0.00010 0.00009 3.12535 D10 -0.00073 0.00000 -0.00001 0.00007 0.00006 -0.00067 D11 -3.13154 0.00000 0.00000 -0.00006 -0.00007 -3.13161 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12410 D13 0.02827 0.00000 0.00001 -0.00013 -0.00012 0.02815 D14 -1.53661 0.00000 0.00022 0.00018 0.00040 -1.53621 D15 2.60286 0.00000 0.00025 0.00023 0.00048 2.60334 D16 0.56624 0.00000 0.00024 0.00023 0.00047 0.56671 D17 1.58493 0.00000 0.00021 0.00025 0.00046 1.58539 D18 -0.55879 0.00000 0.00024 0.00030 0.00054 -0.55825 D19 -2.59541 0.00000 0.00023 0.00030 0.00053 -2.59488 D20 0.00060 0.00000 0.00002 -0.00015 -0.00013 0.00047 D21 3.13445 0.00000 -0.00001 0.00004 0.00002 3.13447 D22 -0.00102 0.00000 -0.00002 0.00019 0.00017 -0.00086 D23 -3.13473 0.00000 0.00001 0.00000 0.00001 -3.13472 D24 0.00101 0.00000 0.00002 -0.00015 -0.00013 0.00088 D25 3.13136 0.00000 0.00001 -0.00001 0.00000 3.13136 D26 -0.00784 0.00000 0.00000 0.00004 0.00005 -0.00779 D27 -3.12089 0.00000 0.00001 0.00003 0.00004 -3.12085 D28 0.01283 0.00000 -0.00002 -0.00008 -0.00010 0.01274 D29 -3.14106 0.00000 -0.00001 -0.00004 -0.00005 -3.14111 D30 0.94357 0.00000 0.00000 0.00039 0.00040 0.94397 D31 3.05427 0.00000 -0.00002 0.00040 0.00039 3.05466 D32 -1.10982 0.00000 -0.00002 0.00042 0.00040 -1.10942 D33 3.06891 0.00000 -0.00003 0.00034 0.00031 3.06922 D34 -1.10357 0.00000 -0.00005 0.00035 0.00030 -1.10327 D35 1.01552 0.00000 -0.00005 0.00036 0.00031 1.01584 D36 -1.12865 0.00000 -0.00002 0.00031 0.00029 -1.12836 D37 0.98205 0.00000 -0.00004 0.00032 0.00028 0.98234 D38 3.10115 0.00000 -0.00004 0.00034 0.00030 3.10145 D39 -1.06233 0.00000 -0.00001 0.00010 0.00009 -1.06224 D40 1.07360 0.00000 -0.00001 0.00005 0.00003 1.07363 D41 3.13728 0.00000 -0.00001 0.00005 0.00004 3.13732 D42 3.11431 0.00000 -0.00002 0.00009 0.00007 3.11438 D43 -1.03295 0.00000 -0.00002 0.00004 0.00002 -1.03293 D44 1.03074 0.00000 -0.00001 0.00004 0.00002 1.03076 D45 1.00169 0.00000 -0.00002 0.00009 0.00007 1.00176 D46 3.13762 0.00000 -0.00002 0.00003 0.00002 3.13763 D47 -1.08188 0.00000 -0.00001 0.00003 0.00002 -1.08186 D48 -0.00828 0.00000 -0.00003 -0.00006 -0.00009 -0.00837 D49 -3.13791 0.00000 -0.00003 -0.00007 -0.00010 -3.13801 D50 2.07347 0.00000 0.00001 -0.00007 -0.00006 2.07341 D51 -1.05616 0.00000 0.00000 -0.00008 -0.00007 -1.05623 D52 -2.10429 0.00000 -0.00002 -0.00006 -0.00008 -2.10437 D53 1.04927 0.00000 -0.00002 -0.00007 -0.00009 1.04918 D54 1.01115 0.00000 -0.00002 -0.00006 -0.00008 1.01107 D55 3.10526 0.00000 -0.00003 -0.00007 -0.00010 3.10516 D56 -1.08949 0.00000 -0.00001 -0.00004 -0.00005 -1.08954 D57 -1.13839 0.00000 -0.00003 -0.00002 -0.00005 -1.13844 D58 0.95571 0.00000 -0.00003 -0.00004 -0.00007 0.95564 D59 3.04415 0.00000 -0.00002 0.00000 -0.00002 3.04413 D60 3.08492 0.00000 -0.00004 0.00001 -0.00002 3.08490 D61 -1.10416 0.00000 -0.00004 0.00000 -0.00004 -1.10420 D62 0.98428 0.00000 -0.00003 0.00003 0.00001 0.98429 D63 2.35965 0.00000 0.00008 -0.00003 0.00005 2.35969 D64 -0.81304 0.00000 0.00007 -0.00002 0.00005 -0.81299 D65 -1.76468 0.00000 0.00008 -0.00005 0.00003 -1.76466 D66 1.34582 0.00000 0.00007 -0.00003 0.00003 1.34585 D67 0.30067 0.00000 0.00009 -0.00007 0.00002 0.30069 D68 -2.87201 0.00000 0.00008 -0.00005 0.00002 -2.87199 D69 -0.01181 0.00000 0.00002 0.00007 0.00010 -0.01171 D70 -3.14011 0.00000 0.00002 0.00003 0.00005 -3.14006 D71 3.10648 0.00000 0.00008 0.00012 0.00020 3.10668 D72 -0.02182 0.00000 0.00007 0.00008 0.00015 -0.02167 D73 2.88411 0.00000 0.00048 0.00084 0.00133 2.88544 D74 -0.25932 0.00000 0.00048 0.00083 0.00131 -0.25801 D75 -0.27145 0.00001 0.00049 0.00089 0.00138 -0.27008 D76 2.86830 0.00001 0.00048 0.00087 0.00136 2.86966 D77 3.13068 0.00000 0.00002 0.00003 0.00004 3.13072 D78 -0.02828 0.00000 0.00004 0.00006 0.00010 -0.02818 D79 -0.00911 0.00000 0.00003 0.00004 0.00006 -0.00904 D80 3.11512 0.00000 0.00005 0.00008 0.00012 3.11525 D81 -3.13370 0.00000 -0.00001 -0.00001 -0.00003 -3.13373 D82 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00085 D83 0.00611 0.00000 -0.00002 -0.00003 -0.00005 0.00606 D84 3.13896 0.00000 -0.00001 -0.00002 -0.00002 3.13893 D85 0.00598 0.00000 -0.00001 -0.00003 -0.00004 0.00593 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11848 0.00000 -0.00004 -0.00006 -0.00010 -3.11858 D88 0.01423 0.00000 -0.00002 -0.00004 -0.00006 0.01417 D89 3.13869 0.00000 0.00001 0.00002 0.00003 3.13872 D90 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D91 0.00595 0.00000 -0.00001 0.00000 -0.00001 0.00594 D92 -3.13246 0.00000 -0.00002 -0.00002 -0.00004 -3.13251 D93 3.14155 0.00000 0.00000 -0.00001 -0.00002 3.14153 D94 0.00353 0.00000 -0.00001 -0.00002 -0.00002 0.00350 D95 -0.00323 0.00000 0.00001 0.00001 0.00001 -0.00321 D96 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13285 0.00000 -0.00001 -0.00001 -0.00001 -3.13286 D99 3.13798 0.00000 0.00001 0.00001 0.00002 3.13800 D100 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D101 -3.13021 0.00000 0.00000 -0.00003 -0.00004 -3.13024 D102 0.01217 0.00000 -0.00001 -0.00006 -0.00007 0.01210 D103 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D104 -3.14072 0.00000 -0.00001 -0.00005 -0.00006 -3.14077 D105 -0.00851 0.00000 0.00003 -0.00003 0.00000 -0.00851 D106 3.13087 0.00000 0.00000 0.00004 0.00004 3.13091 D107 -3.13856 0.00000 0.00003 -0.00004 -0.00002 -3.13858 D108 0.00082 0.00000 -0.00001 0.00003 0.00003 0.00084 D109 3.14078 0.00000 0.00000 0.00002 0.00002 3.14080 D110 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00092 D111 -0.00160 0.00000 0.00001 0.00005 0.00005 -0.00154 D112 3.13987 0.00000 0.00002 0.00002 0.00004 3.13991 D113 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14086 D114 0.00064 0.00000 0.00001 -0.00001 -0.00001 0.00063 D115 0.00086 0.00000 -0.00002 0.00002 0.00000 0.00086 D116 -3.14083 0.00000 -0.00001 0.00001 0.00001 -3.14083 D117 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00004 D118 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14101 D119 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D120 0.00068 0.00000 -0.00001 0.00001 0.00001 0.00068 D121 3.13852 0.00000 -0.00003 0.00006 0.00003 3.13855 D122 -0.00089 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D123 -0.00359 0.00000 -0.00003 0.00004 0.00002 -0.00358 D124 3.14018 0.00000 0.00000 -0.00003 -0.00003 3.14015 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004903 0.000006 NO RMS Displacement 0.000835 0.000004 NO Predicted change in Energy=-1.697710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977718 7.979665 6.708686 2 9 0 -1.989987 10.824863 2.785839 3 9 0 2.388606 9.337399 -0.083263 4 8 0 1.104520 8.426295 4.470367 5 7 0 1.120908 11.246821 5.075752 6 7 0 2.166131 10.971886 5.904407 7 7 0 2.660306 12.732067 4.558269 8 7 0 -0.490526 7.369281 6.505118 9 7 0 3.757250 4.163924 12.008513 10 6 0 3.056995 11.887558 5.552794 11 6 0 1.438373 12.295439 4.285774 12 6 0 -0.094975 10.449034 5.110225 13 6 0 -0.041676 9.199339 4.173231 14 6 0 -1.346617 8.339431 4.380289 15 6 0 -1.372289 7.107191 3.451932 16 6 0 -1.471406 7.889738 5.817328 17 6 0 -2.190807 7.268764 8.071224 18 6 0 -0.870377 7.016478 7.790937 19 6 0 2.974053 4.648670 11.296301 20 6 0 0.117857 6.414394 8.703402 21 6 0 -0.126945 6.324121 10.085854 22 6 0 0.802224 5.744415 10.938178 23 6 0 2.010552 5.244533 10.420610 24 6 0 2.270292 5.335339 9.042565 25 6 0 1.331361 5.914453 8.198680 26 6 0 0.080771 9.646707 2.713202 27 6 0 1.194283 9.282466 1.947526 28 6 0 1.298775 9.706446 0.628868 29 6 0 0.331021 10.491483 0.015871 30 6 0 -0.784407 10.862453 0.766061 31 6 0 -0.886285 10.438545 2.083892 32 1 0 4.023040 11.952371 6.034924 33 1 0 0.760304 12.703522 3.550107 34 1 0 0.928448 7.981962 5.324285 35 1 0 -2.204583 8.973486 4.145170 36 1 0 -2.741514 7.063413 8.977053 37 1 0 -1.043770 6.723763 10.504979 38 1 0 0.603037 5.683209 12.002229 39 1 0 3.201163 4.950300 8.641111 40 1 0 1.530392 5.975957 7.135584 41 1 0 1.970782 8.670257 2.386068 42 1 0 0.448432 10.801722 -1.015876 43 1 0 -1.573430 11.473681 0.343140 44 1 0 -0.935022 11.089401 4.839756 45 1 0 -0.223094 10.125108 6.143189 46 1 0 -0.493408 6.482154 3.624539 47 1 0 -2.267770 6.509917 3.641739 48 1 0 -1.382633 7.413588 2.403527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945654 0.000000 3 F 8.761932 5.442092 0.000000 4 O 4.676988 4.262245 4.818147 0.000000 5 N 5.489947 3.885796 5.645208 2.884809 0.000000 6 N 6.004951 5.198115 6.210736 3.108621 1.361893 7 N 7.680946 5.329555 5.756858 4.579069 2.200793 8 N 2.569073 5.293625 7.454505 2.793145 4.435665 9 N 9.381250 12.745845 13.223051 9.056955 10.255775 10 C 7.281859 5.852981 6.222153 4.118756 2.094408 11 C 6.633119 4.020702 5.361103 3.887905 1.350721 12 C 4.118625 3.022431 5.863124 2.437146 1.454656 13 C 4.066507 2.891902 4.903374 1.414090 2.521572 14 C 2.865547 3.022179 5.905178 2.454329 3.876244 15 C 3.734308 3.827051 5.622790 2.985268 5.097976 16 C 1.752593 4.251330 7.198082 2.955942 4.305814 17 C 1.726592 6.373496 9.578409 5.016495 5.980405 18 C 2.557320 6.388139 8.832365 4.112661 5.406778 19 C 8.219812 11.628198 12.321583 8.022404 9.255537 20 C 4.001444 7.675467 9.534450 4.789555 6.125219 21 C 4.719427 8.775980 10.900403 6.121220 7.133810 22 C 6.096959 10.003400 11.700355 7.008312 8.046495 23 C 6.792803 10.268112 11.279443 6.808076 8.086188 24 C 6.323058 9.350479 9.965502 5.640747 7.211263 25 C 5.005332 8.027597 9.023575 4.501236 6.183132 26 C 5.300686 2.383561 3.638955 2.371729 3.037086 27 C 6.463090 3.636115 2.356592 2.665673 3.694572 28 C 7.631143 4.088928 1.353166 4.053842 4.709476 29 C 7.877230 3.629179 2.361227 4.970497 5.176567 30 C 6.959589 2.352518 3.621485 4.819212 4.727727 31 C 5.639939 1.363866 4.078479 3.702394 3.692338 32 H 8.077560 6.927071 6.851399 4.837232 3.136907 33 H 6.801784 3.417245 5.213783 4.388626 2.140001 34 H 4.144238 4.800319 5.762885 0.978575 3.279957 35 H 2.856052 2.306822 6.253756 3.369767 4.134359 36 H 2.457804 7.283161 10.657320 6.079444 6.902127 37 H 4.441766 8.792012 11.433423 6.627994 7.390561 38 H 6.790958 10.867484 12.751489 8.031497 8.899329 39 H 7.147719 9.784821 9.799060 5.820099 7.528972 40 H 4.951782 7.404407 8.009218 3.645395 5.673852 41 H 6.606785 4.526570 2.591766 2.270294 3.820388 42 H 8.909061 4.516576 2.603513 6.014313 6.144775 43 H 7.395968 2.561496 4.521421 5.787225 5.450553 44 H 4.163649 2.324114 6.192909 3.374657 2.075409 45 H 3.537042 3.857897 6.797806 2.728893 2.050367 46 H 4.233946 4.669292 5.496019 2.654898 5.235846 47 H 3.474241 4.407775 6.599404 3.966292 5.998149 48 H 4.625920 3.485948 4.909930 3.388706 5.301148 6 7 8 9 10 6 N 0.000000 7 N 2.270360 0.000000 8 N 4.516352 6.517471 0.000000 9 N 9.281170 11.407125 7.655408 0.000000 10 C 1.325038 1.363685 5.822941 10.090648 0.000000 11 C 2.213910 1.325903 5.737000 11.451612 2.095625 12 C 2.452896 3.620562 3.403978 10.095971 3.492869 13 C 3.318630 4.464205 2.998045 10.058772 4.327987 14 C 4.646737 5.948308 2.487767 10.083359 5.775446 15 C 5.785406 7.008925 3.188752 10.401445 6.847195 16 C 4.768532 6.488793 1.306161 8.919154 6.046401 17 C 6.114827 8.106900 2.313817 7.779567 7.430691 18 C 5.331475 7.455456 1.386393 6.880403 6.645371 19 C 8.349150 10.528096 6.508491 1.164312 9.241008 20 C 5.727174 7.972400 2.472730 5.406807 6.965657 21 C 6.659160 8.909811 3.747829 4.842525 7.850983 22 C 7.384141 9.642768 4.895244 3.517918 8.474937 23 C 7.295400 9.531652 5.108916 2.596171 8.301834 24 C 6.452096 8.658672 4.265873 3.518537 7.465184 25 C 5.615884 7.842101 2.881657 4.843978 6.756960 26 C 4.035916 4.424672 4.460009 11.400887 4.684293 27 C 4.410843 4.567816 5.222117 11.575480 4.822256 28 C 5.494084 5.142795 6.572233 12.894184 5.665124 29 C 6.186540 5.574869 7.247994 13.985725 6.327517 30 C 5.926235 5.453655 6.724983 13.852425 6.222542 31 C 4.919150 4.895008 5.396689 12.626615 5.448154 32 H 2.103924 2.155337 6.449657 9.819079 1.081616 33 H 3.243092 2.151096 6.225014 12.387536 3.154575 34 H 3.287559 5.113669 1.945053 8.201124 4.453831 35 H 5.117779 6.161552 3.328787 10.977591 6.177169 36 H 6.985864 8.991048 3.357226 7.735032 8.283757 37 H 7.036709 9.229478 4.089213 5.644748 8.246526 38 H 8.221727 10.456160 5.852943 3.501046 9.279605 39 H 6.694798 8.804431 4.903315 3.502430 7.595000 40 H 5.184522 7.318762 2.534353 5.655776 6.307358 41 H 4.208844 4.657489 4.971635 10.774505 4.643171 42 H 7.132304 6.299977 8.320375 14.988107 7.150599 43 H 6.720402 6.105356 7.482563 14.762439 6.982308 44 H 3.280921 3.962823 4.100037 11.016839 4.132998 45 H 2.546065 4.197881 2.792328 9.261797 3.770117 46 H 5.694615 7.062519 3.014090 9.681596 6.748475 47 H 6.684932 7.990063 3.477937 10.573905 7.805400 48 H 6.124652 7.019578 4.197722 11.368134 7.045891 11 12 13 14 15 11 C 0.000000 12 C 2.537732 0.000000 13 C 3.433518 1.562861 0.000000 14 C 4.838916 2.559266 1.576448 0.000000 15 C 5.959281 3.943270 2.582225 1.543023 0.000000 16 C 5.497515 2.990745 2.542093 1.510920 2.493451 17 C 7.264161 4.824328 4.851827 3.934716 4.694032 18 C 6.744177 4.423789 4.305743 3.689110 4.368879 19 C 10.487081 9.018353 8.974482 8.951041 9.298878 20 C 7.473010 5.406897 5.320133 4.953763 5.502585 21 C 8.470406 6.463189 6.575200 6.172726 6.795072 22 C 9.358156 7.543437 7.642851 7.372757 7.913883 23 C 9.363700 7.727889 7.673453 7.571953 7.967157 24 C 8.471253 6.870783 6.632202 6.621437 6.903842 25 C 7.485938 5.668811 5.374006 5.256634 5.591418 26 C 3.366281 2.533838 1.531932 2.554523 3.017656 27 C 3.821647 3.609118 2.547208 3.641954 3.685425 28 C 4.482781 4.751477 3.823150 4.789570 4.675511 29 C 4.765769 5.112310 4.369460 5.147226 5.114803 30 C 4.402565 4.417918 3.863471 4.443463 4.654192 31 C 3.701402 3.128095 2.571835 3.145095 3.633958 32 H 3.139701 4.480305 5.250429 6.680148 7.697869 33 H 1.080516 2.871966 3.648391 4.916667 5.989701 34 H 4.465939 2.679489 1.935994 2.488943 3.092624 35 H 4.932167 2.749367 2.174848 1.092434 2.157858 36 H 8.176408 5.780913 5.909992 4.970332 5.692421 37 H 8.711092 6.624291 6.871950 6.341446 7.071097 38 H 10.196227 8.408331 8.606511 8.303652 8.890287 39 H 8.719372 7.318999 6.966511 7.093879 7.245427 40 H 6.932946 5.172264 4.651572 4.631937 4.824369 41 H 4.127262 3.853886 2.742967 3.884778 3.841271 42 H 5.596308 6.160259 5.452950 6.197070 6.076668 43 H 5.028976 5.095177 4.710467 5.116007 5.363887 44 H 2.719269 1.090368 2.194233 2.818308 4.239724 45 H 3.304663 1.090118 2.184192 2.749321 4.203729 46 H 6.161436 4.254662 2.808598 2.179129 1.092198 47 H 6.900908 4.732244 3.531426 2.177406 1.093000 48 H 5.944190 4.265936 2.849372 2.183132 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446056 0.000000 18 C 2.240301 1.373224 0.000000 19 C 7.764391 6.628860 5.716094 0.000000 20 C 3.609962 2.541560 1.473670 4.242494 0.000000 21 C 4.741207 3.034899 2.509720 3.726729 1.406858 22 C 5.999576 4.416028 3.784292 2.458811 2.431348 23 C 6.349122 5.221929 4.284242 1.431859 2.810636 24 C 5.561242 4.958129 3.775792 2.458885 2.431536 25 C 4.174697 3.775721 2.495669 3.727720 1.406157 26 C 3.889960 6.286738 5.797083 10.345097 6.806741 27 C 4.901118 7.281037 6.598710 10.584858 7.417978 28 C 6.155846 8.573688 7.952130 11.924000 8.799447 29 C 6.608685 9.035167 8.600620 12.975830 9.599025 30 C 5.901212 8.261838 8.009232 12.791524 9.143342 31 C 4.558216 6.899089 6.654409 11.545273 7.811531 32 H 6.836759 8.043294 7.168832 9.062367 7.282885 33 H 5.770038 7.660688 7.279164 11.392315 8.156122 34 H 2.451714 4.217117 3.201922 7.138648 3.812186 35 H 2.123245 4.280206 4.347597 9.831631 5.720154 36 H 3.504262 1.079803 2.215904 6.624017 2.944845 37 H 4.849376 2.745157 2.735283 4.590762 2.165817 38 H 6.886587 5.076648 4.656559 2.681477 3.413545 39 H 6.200560 5.896896 4.644278 2.681901 3.413829 40 H 3.796202 4.048962 2.697381 4.599719 2.155351 41 H 4.922542 7.183593 6.326119 9.827103 6.959236 42 H 7.671904 10.100631 9.676119 13.993873 10.668753 43 H 6.543836 8.819623 8.708077 13.683278 9.917198 44 H 3.388392 5.159133 5.030144 9.922240 6.155648 45 H 2.580959 3.968364 3.577377 8.171149 4.521099 46 H 2.783181 4.824202 4.217402 8.616315 5.115964 47 H 2.696532 4.494676 4.407398 9.462202 5.596497 48 H 3.447990 5.726858 5.426259 10.281386 6.552731 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.417947 1.406348 0.000000 24 C 2.795154 2.432265 1.405247 0.000000 25 C 2.419899 2.795308 2.418071 1.388923 0.000000 26 C 8.089420 9.132284 9.083355 7.965095 6.751604 27 C 8.759557 9.669712 9.421484 8.190066 7.102058 28 C 10.144328 11.055592 10.783947 9.531040 8.466541 29 C 10.907850 11.918619 11.773271 10.574866 9.429117 30 C 10.386880 11.497116 11.514476 10.410605 9.176220 31 C 9.029755 10.162889 10.240620 9.188570 7.923130 32 H 8.081436 8.541328 8.263137 7.476840 6.955820 33 H 9.176054 10.149607 10.217801 9.313285 8.247836 34 H 5.151197 6.044695 5.885320 4.757180 3.563576 35 H 6.828429 8.100169 8.429330 7.566049 6.188014 36 H 2.934614 4.259559 5.289075 5.301767 4.302823 37 H 1.084410 2.134122 3.394719 3.879353 3.408114 38 H 2.148519 1.084263 2.162187 3.414727 3.879551 39 H 3.879558 3.414973 2.161191 1.084408 2.149766 40 H 3.401776 3.878603 3.399549 2.143460 1.083314 41 H 8.318144 9.113982 8.734474 7.451197 6.464501 42 H 11.984506 12.984642 12.810768 11.591926 10.467712 43 H 11.114439 12.276931 12.377504 11.319604 10.052479 44 H 7.133192 8.293229 8.601443 7.813250 6.572591 45 H 5.477349 6.575231 6.863346 6.129049 4.936698 46 H 6.473628 7.464063 7.347660 6.189364 4.957301 47 H 6.792958 7.952917 8.115315 7.151403 5.837297 48 H 7.860142 8.966605 8.971740 7.857468 6.572439 26 27 28 29 30 26 C 0.000000 27 C 1.399586 0.000000 28 C 2.414860 1.389078 0.000000 29 C 2.837581 2.436849 1.388739 0.000000 30 C 2.453147 2.794179 2.386382 1.394483 0.000000 31 C 1.399370 2.384089 2.725353 2.400280 1.388076 32 H 5.647248 5.642435 6.456875 7.210700 7.215289 33 H 3.241342 3.802661 4.219722 4.191447 3.677851 34 H 3.210559 3.628289 5.015768 5.902023 5.657607 35 H 2.779676 4.059237 5.017482 5.077865 4.123527 36 H 7.339927 8.356372 9.643741 10.074468 9.256531 37 H 8.397618 9.207923 10.579295 11.229744 10.585016 38 H 10.112769 10.695853 12.084032 12.917672 12.449942 39 H 8.181270 8.221879 9.509786 10.645994 10.623311 40 H 5.927333 6.161324 7.503836 8.515796 8.355057 41 H 2.152351 1.081697 2.147797 3.409327 3.875721 42 H 3.921129 3.412650 2.151254 1.083760 2.167690 43 H 3.419270 3.877591 3.384423 2.167660 1.083982 44 H 2.763228 4.020441 4.963263 5.022970 4.082791 45 H 3.476494 4.508059 5.735773 6.163222 5.456397 46 H 3.342845 3.674564 4.752055 5.456820 5.238569 47 H 4.027068 4.747968 5.658218 5.979423 5.423510 48 H 2.687800 3.215764 3.949248 4.255696 3.864433 31 32 33 34 35 31 C 0.000000 32 H 6.481034 0.000000 33 H 3.160881 4.169411 0.000000 34 H 4.452888 5.083862 5.046694 0.000000 35 H 2.851872 7.157389 4.801857 3.491320 0.000000 36 H 7.896142 8.849702 8.574690 5.258809 5.223386 37 H 9.205386 8.543553 9.347858 5.684391 6.845138 38 H 11.099762 9.306317 10.988535 7.070013 8.968948 39 H 9.477615 7.516428 9.591067 5.035627 8.100716 40 H 7.160629 6.568278 7.662168 2.768970 5.646042 41 H 3.373572 5.319604 4.368922 3.192700 4.540932 42 H 3.394396 7.988466 4.956038 6.955509 6.084187 43 H 2.138665 7.996626 4.152525 6.577484 4.593992 44 H 2.832098 5.172574 2.672585 3.655608 2.563461 45 H 4.125041 4.623880 3.786736 2.567047 3.040495 46 H 4.263915 7.492098 6.346870 2.675862 3.066906 47 H 4.446291 8.655746 6.894808 3.900473 2.515275 48 H 3.082027 7.937814 5.821531 3.767621 2.478347 36 37 38 39 40 36 H 0.000000 37 H 2.309168 0.000000 38 H 4.716214 2.456925 0.000000 39 H 6.316131 4.963731 4.310977 0.000000 40 H 4.777316 4.305618 4.962854 2.471853 0.000000 41 H 8.260071 8.876547 10.161877 7.380886 5.478239 42 H 11.135948 12.312048 13.989072 11.622136 9.534408 43 H 9.765210 11.229658 13.198520 11.584798 9.273401 44 H 6.048903 7.152998 9.104590 8.321471 6.123431 45 H 4.873110 5.591768 7.398737 6.689079 4.612485 46 H 5.834488 6.906644 8.486825 6.415795 4.084047 47 H 5.384828 6.974810 8.878219 7.572011 5.188266 48 H 6.721639 8.137826 9.953500 8.123202 5.739761 41 42 43 44 45 41 H 0.000000 42 H 4.293473 0.000000 43 H 4.959252 2.527129 0.000000 44 H 4.507387 6.023714 4.557937 0.000000 45 H 4.587554 7.222255 6.105950 1.770774 0.000000 46 H 3.520488 6.409304 6.070368 4.785238 4.437092 47 H 4.920275 6.891351 6.000151 4.917635 4.848459 48 H 3.581188 5.150200 4.556967 4.432513 4.762556 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774587 1.770101 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): 0.2268695 0.0712227 0.0648108 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 3103.0410808382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000943 -0.000154 0.000277 Rot= 1.000000 0.000009 -0.000010 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3675 3461. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2431 2251. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409097 A.U. after 7 cycles NFock= 7 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 0.000003609 0.000000678 0.000000697 2 9 -0.000000475 0.000002876 0.000005300 3 9 -0.000005562 0.000000415 0.000001359 4 8 0.000002808 0.000005328 -0.000000258 5 7 0.000001061 -0.000011207 0.000005742 6 7 -0.000007014 0.000006994 0.000005797 7 7 -0.000003748 -0.000000395 0.000016638 8 7 0.000005189 -0.000004096 -0.000005323 9 7 0.000000539 -0.000003865 -0.000001384 10 6 0.000018659 0.000000152 -0.000017765 11 6 -0.000000099 -0.000004775 -0.000012269 12 6 0.000003669 0.000010943 -0.000005104 13 6 -0.000001269 -0.000005710 0.000008544 14 6 0.000009316 0.000008086 -0.000000640 15 6 -0.000005219 -0.000003001 -0.000002602 16 6 -0.000016889 0.000006671 0.000002987 17 6 0.000004044 0.000002050 0.000006657 18 6 -0.000005462 0.000000097 0.000004533 19 6 -0.000002839 -0.000001145 -0.000004661 20 6 -0.000000909 0.000001261 -0.000002365 21 6 0.000000456 -0.000003363 0.000006117 22 6 -0.000006941 0.000002640 -0.000000091 23 6 0.000005272 -0.000004261 -0.000001760 24 6 -0.000002177 -0.000001014 -0.000002605 25 6 0.000005273 -0.000000855 -0.000003765 26 6 0.000003708 -0.000002250 -0.000005107 27 6 -0.000003503 -0.000001399 0.000002943 28 6 0.000001971 0.000000680 -0.000008390 29 6 0.000000005 0.000000296 0.000001164 30 6 -0.000003507 0.000002245 0.000003839 31 6 -0.000000492 0.000001110 -0.000008121 32 1 0.000001610 -0.000004374 0.000000368 33 1 0.000005959 0.000000892 0.000001267 34 1 -0.000007275 -0.000001513 -0.000001470 35 1 0.000001153 -0.000001087 0.000000623 36 1 0.000000869 0.000002517 0.000000096 37 1 0.000002860 -0.000001774 0.000000374 38 1 0.000000742 -0.000000799 -0.000000831 39 1 -0.000000725 -0.000002387 -0.000002667 40 1 -0.000000211 -0.000002571 0.000001708 41 1 -0.000002325 0.000000310 0.000000355 42 1 -0.000000729 0.000000285 0.000001218 43 1 0.000000314 0.000001507 0.000002482 44 1 0.000000406 -0.000000232 0.000006282 45 1 0.000000593 -0.000003097 -0.000002146 46 1 -0.000002197 0.000001784 0.000000358 47 1 0.000000738 0.000004967 0.000000810 48 1 -0.000001258 0.000000384 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018659 RMS 0.000004792 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 0.000011512 RMS 0.000002448 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.77D-08 DEPred=-1.70D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.20D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00120 0.00230 0.00273 0.00410 0.00712 Eigenvalues --- 0.00905 0.01009 0.01259 0.01527 0.01577 Eigenvalues --- 0.01738 0.01809 0.01969 0.02013 0.02023 Eigenvalues --- 0.02083 0.02090 0.02115 0.02128 0.02130 Eigenvalues --- 0.02131 0.02161 0.02163 0.02166 0.02172 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02232 Eigenvalues --- 0.02287 0.02429 0.02442 0.02836 0.03533 Eigenvalues --- 0.04358 0.04584 0.04774 0.05097 0.05442 Eigenvalues --- 0.05520 0.05568 0.05951 0.06594 0.06652 Eigenvalues --- 0.07260 0.08342 0.08381 0.09715 0.12732 Eigenvalues --- 0.15587 0.15794 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16139 0.16156 0.17198 0.18174 Eigenvalues --- 0.18646 0.19091 0.20700 0.22023 0.22073 Eigenvalues --- 0.22346 0.22840 0.23225 0.23356 0.23701 Eigenvalues --- 0.24062 0.24160 0.24658 0.24842 0.24993 Eigenvalues --- 0.25019 0.25075 0.25269 0.25769 0.25922 Eigenvalues --- 0.26834 0.28202 0.28665 0.29036 0.29915 Eigenvalues --- 0.31006 0.31979 0.33432 0.34398 0.34463 Eigenvalues --- 0.34544 0.34839 0.34929 0.35136 0.35322 Eigenvalues --- 0.35361 0.35388 0.35433 0.35469 0.35483 Eigenvalues --- 0.35706 0.35836 0.35933 0.36046 0.36607 Eigenvalues --- 0.37201 0.38124 0.40760 0.41241 0.41869 Eigenvalues --- 0.42419 0.42975 0.44783 0.45251 0.45763 Eigenvalues --- 0.46037 0.46189 0.46438 0.46768 0.47129 Eigenvalues --- 0.47421 0.48016 0.49212 0.49999 0.50698 Eigenvalues --- 0.51321 0.52074 0.52948 0.54218 0.58617 Eigenvalues --- 0.62500 0.63671 1.25811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.66525897D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90115 0.36443 -0.26738 -0.03499 0.03678 Iteration 1 RMS(Cart)= 0.00040608 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00001 0.00000 0.00001 3.31193 R2 3.26279 0.00000 0.00000 0.00001 0.00000 3.26279 R3 2.57733 0.00000 0.00000 0.00001 0.00001 2.57734 R4 2.55711 0.00000 0.00000 0.00000 0.00000 2.55711 R5 2.67224 -0.00001 0.00000 0.00000 0.00000 2.67224 R6 1.84924 0.00000 0.00000 0.00001 0.00001 1.84925 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57361 R8 2.55249 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74890 0.00000 0.00000 -0.00001 -0.00001 2.74889 R10 2.50396 0.00001 0.00000 0.00001 0.00001 2.50397 R11 2.57699 -0.00001 0.00000 -0.00002 -0.00002 2.57698 R12 2.50559 0.00000 -0.00001 0.00000 0.00000 2.50559 R13 2.46829 0.00000 -0.00001 0.00000 -0.00001 2.46827 R14 2.61990 0.00000 0.00000 0.00001 0.00001 2.61991 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95338 0.00000 -0.00001 0.00000 -0.00001 2.95337 R19 2.06050 0.00000 0.00001 -0.00001 0.00000 2.06050 R20 2.06002 0.00000 0.00000 0.00000 0.00001 2.06003 R21 2.97905 0.00000 -0.00001 -0.00002 -0.00003 2.97903 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89494 R23 2.91589 0.00000 0.00000 0.00002 0.00001 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00001 2.85523 R25 2.06440 0.00000 0.00001 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06547 0.00000 0.00001 -0.00001 0.00000 2.06547 R28 2.06417 0.00000 0.00001 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65858 0.00000 0.00000 0.00001 0.00001 2.65858 R34 2.65725 0.00000 0.00000 0.00001 0.00000 2.65726 R35 2.62248 -0.00001 0.00000 -0.00001 -0.00001 2.62247 R36 2.04924 0.00000 0.00000 -0.00001 0.00000 2.04924 R37 2.65761 0.00000 0.00000 0.00001 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 -0.00001 2.65553 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04716 R43 2.64483 0.00000 0.00000 -0.00001 0.00000 2.64483 R44 2.64443 0.00000 -0.00001 0.00001 0.00001 2.64443 R45 2.62498 0.00000 0.00000 0.00001 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 -0.00001 0.00000 2.62433 R48 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62308 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 -0.00001 0.00000 1.55931 A2 1.86058 -0.00001 -0.00001 -0.00003 -0.00003 1.86054 A3 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11340 0.00000 0.00000 0.00004 0.00004 2.11344 A5 2.26021 0.00000 0.00000 -0.00003 -0.00003 2.26018 A6 1.78752 0.00000 -0.00001 0.00002 0.00001 1.78753 A7 1.78650 0.00001 -0.00001 0.00002 0.00002 1.78651 A8 1.96494 0.00000 0.00000 0.00001 0.00001 1.96495 A9 2.01076 0.00000 0.00001 -0.00002 -0.00001 2.01075 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15051 0.00000 -0.00001 0.00002 0.00001 2.15052 A12 1.93057 0.00000 0.00000 -0.00001 0.00000 1.93056 A13 2.14588 0.00000 0.00000 0.00003 0.00003 2.14591 A14 2.20668 0.00000 0.00000 -0.00002 -0.00002 2.20666 A15 1.97776 0.00000 0.00001 0.00001 0.00002 1.97779 A16 1.89230 0.00000 0.00000 -0.00001 -0.00001 1.89229 A17 1.85840 0.00000 0.00000 0.00002 0.00002 1.85843 A18 1.92535 0.00000 -0.00001 0.00001 0.00000 1.92534 A19 1.91188 0.00000 0.00000 -0.00003 -0.00003 1.91185 A20 1.89549 0.00000 0.00001 -0.00001 -0.00001 1.89548 A21 1.91643 0.00000 0.00002 -0.00001 0.00000 1.91644 A22 1.92321 0.00000 0.00000 -0.00001 -0.00001 1.92319 A23 1.87038 0.00000 0.00002 -0.00001 0.00001 1.87038 A24 1.90625 0.00000 -0.00002 0.00001 -0.00001 1.90624 A25 1.91836 0.00000 -0.00001 0.00003 0.00002 1.91838 A26 1.92905 0.00000 -0.00001 0.00000 -0.00001 1.92904 A27 1.95019 0.00000 -0.00001 0.00001 0.00000 1.95019 A28 1.93439 0.00000 0.00001 0.00000 0.00001 1.93440 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88100 A30 1.91046 0.00000 0.00000 -0.00003 -0.00003 1.91043 A31 1.89753 0.00000 0.00000 0.00001 0.00001 1.89754 A32 1.88871 0.00000 0.00001 0.00000 0.00001 1.88871 A33 1.92681 0.00000 -0.00001 -0.00001 -0.00002 1.92679 A34 1.92361 0.00000 0.00001 0.00000 0.00001 1.92362 A35 1.93223 0.00000 0.00000 0.00002 0.00002 1.93225 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89635 0.00000 0.00000 -0.00001 -0.00001 1.89634 A38 1.88831 0.00000 0.00000 0.00000 0.00001 1.88831 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14057 0.00001 -0.00002 0.00003 0.00002 2.14058 A41 2.16204 -0.00001 0.00002 -0.00004 -0.00002 2.16203 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10350 0.00000 0.00000 -0.00002 -0.00001 2.10349 A44 2.24809 0.00000 0.00000 0.00000 0.00001 2.24809 A45 1.98887 0.00000 0.00000 -0.00001 -0.00001 1.98886 A46 2.08805 0.00000 0.00000 0.00000 -0.00001 2.08805 A47 2.20619 0.00000 0.00000 0.00002 0.00002 2.20621 A48 2.11527 0.00000 0.00000 0.00000 0.00001 2.11527 A49 2.09639 0.00000 0.00000 0.00001 0.00001 2.09640 A50 2.07152 0.00000 0.00000 -0.00001 -0.00002 2.07151 A51 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09817 0.00000 0.00000 0.00001 0.00001 2.09818 A53 2.07447 0.00000 0.00000 -0.00002 -0.00002 2.07444 A54 2.09177 0.00000 0.00000 0.00000 0.00001 2.09177 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A59 2.09063 0.00000 -0.00001 -0.00001 -0.00001 2.09062 A60 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A64 2.08358 0.00000 0.00000 0.00001 0.00001 2.08359 A65 2.08945 0.00000 0.00000 -0.00001 -0.00001 2.08944 A66 2.10480 0.00001 0.00002 -0.00001 0.00001 2.10481 A67 2.13958 -0.00001 -0.00002 0.00001 -0.00001 2.13957 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09411 0.00000 0.00000 0.00000 -0.00001 2.09410 A70 2.09050 0.00000 0.00000 -0.00001 0.00000 2.09050 A71 2.09858 0.00000 0.00000 0.00001 0.00001 2.09859 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07501 0.00000 0.00000 0.00000 -0.00001 2.07500 A74 2.14022 0.00000 0.00000 0.00000 0.00001 2.14023 A75 2.06046 0.00000 0.00000 0.00000 0.00000 2.06045 A76 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12040 0.00000 0.00000 0.00001 0.00001 2.12040 A80 2.08196 0.00000 0.00000 0.00000 -0.00001 2.08195 A81 2.08067 0.00000 -0.00001 0.00000 -0.00001 2.08066 A82 2.05050 0.00000 0.00001 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14139 0.00000 -0.00003 0.00001 -0.00002 3.14137 A85 3.14191 0.00000 -0.00006 0.00006 0.00000 3.14191 D1 0.00101 0.00000 0.00000 0.00001 0.00001 0.00102 D2 3.11447 0.00000 0.00000 -0.00003 -0.00002 3.11445 D3 0.00603 0.00000 0.00000 -0.00003 -0.00003 0.00600 D4 -3.11457 0.00000 -0.00002 -0.00005 -0.00007 -3.11464 D5 1.27476 0.00000 -0.00009 0.00011 0.00002 1.27478 D6 -0.82568 0.00000 -0.00007 0.00011 0.00004 -0.82564 D7 -2.92540 0.00000 -0.00007 0.00013 0.00005 -2.92535 D8 0.00012 0.00000 -0.00001 -0.00007 -0.00008 0.00004 D9 3.12535 0.00000 -0.00001 -0.00002 -0.00002 3.12533 D10 -0.00067 0.00000 -0.00001 -0.00002 -0.00003 -0.00070 D11 -3.13161 0.00000 0.00000 0.00003 0.00003 -3.13158 D12 -3.12410 0.00000 -0.00002 -0.00008 -0.00010 -3.12420 D13 0.02815 0.00000 -0.00001 -0.00003 -0.00004 0.02811 D14 -1.53621 0.00000 0.00010 -0.00003 0.00008 -1.53613 D15 2.60334 0.00000 0.00012 -0.00005 0.00007 2.60341 D16 0.56671 0.00000 0.00011 -0.00004 0.00007 0.56678 D17 1.58539 0.00000 0.00011 0.00004 0.00015 1.58553 D18 -0.55825 0.00000 0.00012 0.00002 0.00014 -0.55811 D19 -2.59488 0.00000 0.00012 0.00003 0.00014 -2.59474 D20 0.00047 0.00001 0.00003 0.00014 0.00017 0.00064 D21 3.13447 0.00000 -0.00001 0.00000 -0.00002 3.13445 D22 -0.00086 -0.00001 -0.00004 -0.00015 -0.00019 -0.00104 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00088 0.00001 0.00003 0.00009 0.00012 0.00100 D25 3.13136 0.00000 0.00002 0.00004 0.00006 3.13142 D26 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D27 -3.12085 0.00000 0.00000 0.00005 0.00005 -3.12080 D28 0.01274 0.00000 0.00000 -0.00003 -0.00004 0.01270 D29 -3.14111 0.00000 0.00000 -0.00002 -0.00003 -3.14114 D30 0.94397 0.00000 -0.00002 0.00004 0.00002 0.94398 D31 3.05466 0.00000 -0.00003 0.00003 0.00000 3.05466 D32 -1.10942 0.00000 -0.00005 0.00004 -0.00001 -1.10942 D33 3.06922 0.00000 -0.00003 0.00005 0.00002 3.06924 D34 -1.10327 0.00000 -0.00003 0.00004 0.00000 -1.10327 D35 1.01584 0.00000 -0.00006 0.00005 0.00000 1.01584 D36 -1.12836 0.00000 -0.00003 0.00002 -0.00001 -1.12837 D37 0.98234 0.00000 -0.00003 0.00001 -0.00003 0.98231 D38 3.10145 0.00000 -0.00006 0.00003 -0.00003 3.10141 D39 -1.06224 0.00000 -0.00001 0.00005 0.00004 -1.06220 D40 1.07363 0.00000 -0.00001 0.00002 0.00001 1.07364 D41 3.13732 0.00000 0.00000 0.00003 0.00003 3.13735 D42 3.11438 0.00000 -0.00002 0.00007 0.00005 3.11443 D43 -1.03293 0.00000 -0.00002 0.00004 0.00002 -1.03291 D44 1.03076 0.00000 -0.00001 0.00005 0.00004 1.03080 D45 1.00176 0.00000 0.00000 0.00004 0.00004 1.00180 D46 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D47 -1.08186 0.00000 0.00001 0.00001 0.00002 -1.08184 D48 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D49 -3.13801 0.00000 0.00000 -0.00001 -0.00002 -3.13803 D50 2.07341 0.00000 0.00003 -0.00001 0.00003 2.07344 D51 -1.05623 0.00000 0.00002 -0.00002 0.00001 -1.05622 D52 -2.10437 0.00000 0.00000 0.00002 0.00002 -2.10435 D53 1.04918 0.00000 0.00000 0.00000 0.00000 1.04918 D54 1.01107 0.00000 0.00001 -0.00001 0.00000 1.01107 D55 3.10516 0.00000 0.00001 -0.00002 -0.00001 3.10515 D56 -1.08954 0.00000 0.00001 0.00000 0.00001 -1.08953 D57 -1.13844 0.00000 0.00000 0.00001 0.00001 -1.13843 D58 0.95564 0.00000 0.00000 0.00000 0.00000 0.95564 D59 3.04413 0.00000 0.00001 0.00001 0.00002 3.04416 D60 3.08490 0.00000 0.00000 0.00002 0.00001 3.08491 D61 -1.10420 0.00000 -0.00001 0.00001 0.00000 -1.10420 D62 0.98429 0.00000 0.00000 0.00002 0.00002 0.98431 D63 2.35969 0.00000 0.00001 -0.00010 -0.00009 2.35961 D64 -0.81299 0.00000 0.00002 -0.00014 -0.00012 -0.81311 D65 -1.76466 0.00000 0.00001 -0.00011 -0.00010 -1.76475 D66 1.34585 0.00000 0.00002 -0.00015 -0.00013 1.34571 D67 0.30069 0.00000 0.00001 -0.00011 -0.00010 0.30059 D68 -2.87199 0.00000 0.00002 -0.00016 -0.00014 -2.87213 D69 -0.01171 0.00000 0.00000 0.00004 0.00005 -0.01166 D70 -3.14006 0.00000 0.00000 0.00003 0.00004 -3.14002 D71 3.10668 0.00000 0.00003 0.00006 0.00009 3.10676 D72 -0.02167 0.00000 0.00003 0.00005 0.00008 -0.02160 D73 2.88544 0.00000 0.00017 0.00057 0.00074 2.88618 D74 -0.25801 0.00000 0.00017 0.00055 0.00072 -0.25729 D75 -0.27008 0.00000 0.00017 0.00058 0.00075 -0.26933 D76 2.86966 0.00000 0.00017 0.00056 0.00073 2.87039 D77 3.13072 0.00000 0.00001 0.00001 0.00002 3.13074 D78 -0.02818 0.00000 0.00001 0.00004 0.00006 -0.02812 D79 -0.00904 0.00000 0.00001 0.00003 0.00004 -0.00900 D80 3.11525 0.00000 0.00002 0.00006 0.00008 3.11532 D81 -3.13373 0.00000 0.00000 -0.00001 -0.00001 -3.13374 D82 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D83 0.00606 0.00000 -0.00001 -0.00002 -0.00003 0.00603 D84 3.13893 0.00000 0.00000 -0.00003 -0.00003 3.13891 D85 0.00593 0.00000 -0.00001 -0.00002 -0.00002 0.00591 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11858 0.00000 -0.00001 -0.00005 -0.00006 -3.11864 D88 0.01417 0.00000 -0.00001 -0.00003 -0.00004 0.01413 D89 3.13872 0.00000 0.00001 0.00001 0.00002 3.13873 D90 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D91 0.00594 0.00000 0.00000 -0.00001 -0.00001 0.00593 D92 -3.13251 0.00000 -0.00001 -0.00002 -0.00003 -3.13253 D93 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14153 D94 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D95 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00320 D96 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14124 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13286 0.00000 0.00000 0.00001 0.00000 -3.13286 D99 3.13800 0.00000 0.00000 0.00001 0.00001 3.13801 D100 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D101 -3.13024 0.00000 0.00000 -0.00002 -0.00002 -3.13027 D102 0.01210 0.00000 -0.00001 -0.00004 -0.00004 0.01206 D103 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00006 D104 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14080 D105 -0.00851 0.00000 0.00003 0.00000 0.00003 -0.00848 D106 3.13091 0.00000 0.00000 0.00002 0.00002 3.13093 D107 -3.13858 0.00000 0.00002 -0.00001 0.00001 -3.13857 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14080 0.00000 0.00000 0.00001 0.00001 3.14081 D110 -0.00092 0.00000 0.00001 0.00000 0.00000 -0.00092 D111 -0.00154 0.00000 0.00000 0.00002 0.00002 -0.00152 D112 3.13991 0.00000 0.00001 0.00001 0.00002 3.13994 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00063 0.00000 0.00000 -0.00001 0.00000 0.00063 D115 0.00086 0.00000 -0.00001 0.00001 0.00000 0.00086 D116 -3.14083 0.00000 -0.00001 0.00000 0.00000 -3.14083 D117 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00069 D121 3.13855 0.00000 -0.00003 0.00002 -0.00001 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00358 0.00000 -0.00002 0.00001 -0.00001 -0.00358 D124 3.14015 0.00000 0.00001 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002636 0.000006 NO RMS Displacement 0.000406 0.000004 NO Predicted change in Energy=-8.930087D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977652 7.980068 6.708853 2 9 0 -1.989921 10.824887 2.785810 3 9 0 2.388500 9.337069 -0.083366 4 8 0 1.104533 8.426323 4.470410 5 7 0 1.120979 11.246910 5.075666 6 7 0 2.166266 10.971995 5.904252 7 7 0 2.660255 12.732290 4.558219 8 7 0 -0.490541 7.369389 6.505196 9 7 0 3.757146 4.163557 12.008398 10 6 0 3.057104 11.887673 5.552576 11 6 0 1.438347 12.295589 4.285730 12 6 0 -0.094900 10.449128 5.110170 13 6 0 -0.041635 9.199390 4.173239 14 6 0 -1.346584 8.339533 4.380362 15 6 0 -1.372273 7.107198 3.452120 16 6 0 -1.471383 7.889939 5.817434 17 6 0 -2.190756 7.269129 8.071383 18 6 0 -0.870374 7.016645 7.791042 19 6 0 2.973983 4.648389 11.296210 20 6 0 0.117834 6.414435 8.703454 21 6 0 -0.127269 6.323401 10.085807 22 6 0 0.801884 5.743604 10.938076 23 6 0 2.010505 5.244362 10.420569 24 6 0 2.270533 5.335903 9.042630 25 6 0 1.331620 5.915110 8.198791 26 6 0 0.080795 9.646657 2.713171 27 6 0 1.194268 9.282326 1.947483 28 6 0 1.298711 9.706203 0.628786 29 6 0 0.330959 10.491219 0.015766 30 6 0 -0.784429 10.862281 0.765974 31 6 0 -0.886265 10.438475 2.083837 32 1 0 4.023176 11.952502 6.034654 33 1 0 0.760227 12.703711 3.550130 34 1 0 0.928409 7.982031 5.324345 35 1 0 -2.204539 8.973584 4.145188 36 1 0 -2.741443 7.063935 8.977259 37 1 0 -1.044342 6.722485 10.504916 38 1 0 0.602453 5.681814 12.002049 39 1 0 3.201626 4.951356 8.641212 40 1 0 1.530898 5.977167 7.135776 41 1 0 1.970773 8.670146 2.386052 42 1 0 0.448342 10.801375 -1.016008 43 1 0 -1.573456 11.473502 0.343047 44 1 0 -0.934941 11.089497 4.839678 45 1 0 -0.223040 10.125228 6.143143 46 1 0 -0.493398 6.482173 3.624811 47 1 0 -2.267760 6.509951 3.641979 48 1 0 -1.382589 7.413475 2.403677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945591 0.000000 3 F 8.761922 5.442089 0.000000 4 O 4.676965 4.262233 4.818185 0.000000 5 N 5.489839 3.885775 5.645327 2.884842 0.000000 6 N 6.004906 5.198097 6.210792 3.108637 1.361894 7 N 7.680810 5.329518 5.757229 4.579229 2.200790 8 N 2.569071 5.293622 7.454515 2.793157 4.435732 9 N 9.381281 12.745910 13.223054 9.056975 10.256024 10 C 7.281802 5.852946 6.222255 4.118806 2.094422 11 C 6.632970 4.020665 5.361402 3.888028 1.350722 12 C 4.118532 3.022408 5.863170 2.437145 1.454650 13 C 4.066483 2.891888 4.903386 1.414088 2.521584 14 C 2.865567 3.022161 5.905149 2.454305 3.876229 15 C 3.734362 3.827096 5.622756 2.985226 5.097982 16 C 1.752598 4.251299 7.198077 2.955930 4.305788 17 C 1.726594 6.373463 9.578407 5.016476 5.980355 18 C 2.557330 6.388148 8.832379 4.112669 5.406837 19 C 8.219847 11.628257 12.321576 8.022417 9.255769 20 C 4.001459 7.675495 9.534459 4.789564 6.125353 21 C 4.719432 8.776263 10.900612 6.121462 7.134463 22 C 6.096965 10.003651 11.700534 7.008514 8.047113 23 C 6.792837 10.268165 11.279440 6.808087 8.086397 24 C 6.323098 9.350305 9.965291 5.640518 7.210982 25 C 5.005376 8.027384 9.023354 4.500953 6.182747 26 C 5.300669 2.383562 3.638951 2.371738 3.037133 27 C 6.463082 3.636116 2.356594 2.665699 3.694657 28 C 7.631123 4.088925 1.353166 4.053871 4.709577 29 C 7.877195 3.629182 2.361221 4.970520 5.176658 30 C 6.959540 2.352519 3.621482 4.819224 4.727787 31 C 5.639897 1.363869 4.078473 3.702400 3.692376 32 H 8.077522 6.927037 6.851484 4.837280 3.136919 33 H 6.801623 3.417233 5.214196 4.388794 2.140017 34 H 4.144175 4.800275 5.762926 0.978580 3.279993 35 H 2.856074 2.306793 6.253702 3.369751 4.134353 36 H 2.457796 7.283103 10.657315 6.079418 6.902029 37 H 4.441767 8.792520 11.433816 6.628423 7.391602 38 H 6.790953 10.867873 12.751788 8.031812 8.900221 39 H 7.147768 9.784491 9.798669 5.819689 7.528360 40 H 4.951859 7.403969 8.008772 3.644767 5.672942 41 H 6.606794 4.526567 2.591776 2.270324 3.820456 42 H 8.909023 4.516580 2.603503 6.014337 6.144871 43 H 7.395900 2.561491 4.521423 5.787231 5.450597 44 H 4.163536 2.324086 6.192949 3.374656 2.075398 45 H 3.536895 3.857859 6.797848 2.728876 2.050381 46 H 4.233973 4.669333 5.496029 2.654833 5.235830 47 H 3.474321 4.407821 6.599359 3.966250 5.998149 48 H 4.625991 3.486059 4.909858 3.388661 5.301189 6 7 8 9 10 6 N 0.000000 7 N 2.270346 0.000000 8 N 4.516473 6.517588 0.000000 9 N 9.281504 11.407521 7.655419 0.000000 10 C 1.325042 1.363677 5.823072 10.091068 0.000000 11 C 2.213907 1.325903 5.737081 11.451916 2.095632 12 C 2.452922 3.620547 3.404031 10.096148 3.492888 13 C 3.318639 4.464281 2.998074 10.058831 4.328005 14 C 4.646741 5.948336 2.487752 10.083342 5.775452 15 C 5.785401 7.009023 3.188647 10.401244 6.847207 16 C 4.768552 6.488792 1.306155 8.919163 6.046422 17 C 6.114843 8.106834 2.313811 7.779602 7.430705 18 C 5.331599 7.455541 1.386399 6.880417 6.645504 19 C 8.349467 10.528457 6.508501 1.164310 9.241400 20 C 5.727386 7.972589 2.472730 5.406820 6.965893 21 C 6.659964 8.910577 3.747910 4.842517 7.851849 22 C 7.384916 9.643539 4.895300 3.517913 8.475801 23 C 7.295694 9.531967 5.108925 2.596169 8.302186 24 C 6.451807 8.658427 4.265813 3.518550 7.464908 25 C 5.615481 7.841746 2.881572 4.843988 6.756571 26 C 4.035927 4.424810 4.460025 11.400929 4.684313 27 C 4.410871 4.568075 5.222131 11.575498 4.822312 28 C 5.494126 5.143097 6.572239 12.894200 5.665198 29 C 6.186579 5.575114 7.247992 13.985753 6.327576 30 C 5.926259 5.453797 6.724979 13.852470 6.222569 31 C 4.919162 4.895095 5.396694 12.626669 5.448164 32 H 2.103928 2.155338 6.449805 9.819575 1.081617 33 H 3.243097 2.151085 6.225097 12.387819 3.154577 34 H 3.287623 5.113825 1.945035 8.201163 4.453928 35 H 5.117801 6.161550 3.328794 10.977619 6.177180 36 H 6.985836 8.990913 3.357225 7.735093 8.283722 37 H 7.037928 9.230656 4.089369 5.644720 8.247829 38 H 8.222813 10.457265 5.853028 3.501033 9.280824 39 H 6.694103 8.803798 4.903218 3.502452 7.594277 40 H 5.183497 7.317850 2.534192 5.655776 6.306338 41 H 4.208855 4.657757 4.971659 10.774508 4.643217 42 H 7.132348 6.300238 8.320369 14.988128 7.150664 43 H 6.720419 6.105451 7.482548 14.762487 6.982322 44 H 3.280946 3.962755 4.100078 11.017026 4.133005 45 H 2.546147 4.197874 2.792363 9.261999 3.770189 46 H 5.694573 7.062630 3.013931 9.681304 6.748465 47 H 6.684931 7.990140 3.477809 10.573648 7.805412 48 H 6.124660 7.019717 4.197636 11.367916 7.045913 11 12 13 14 15 11 C 0.000000 12 C 2.537709 0.000000 13 C 3.433577 1.562858 0.000000 14 C 4.838923 2.559243 1.576434 0.000000 15 C 5.959353 3.943261 2.582223 1.543030 0.000000 16 C 5.497490 2.990715 2.542089 1.510923 2.493435 17 C 7.264080 4.824291 4.851820 3.934721 4.694010 18 C 6.744232 4.423842 4.305774 3.689113 4.368793 19 C 10.487358 9.018520 8.974535 8.951022 9.298680 20 C 7.473153 5.407004 5.320174 4.953751 5.502441 21 C 8.471073 6.463716 6.575493 6.172813 6.794864 22 C 9.358808 7.543915 7.643101 7.372813 7.913652 23 C 9.363942 7.728043 7.673504 7.571937 7.966972 24 C 8.471001 6.870559 6.632015 6.621335 6.903719 25 C 7.485583 5.668497 5.373769 5.256520 5.591333 26 C 3.366412 2.533857 1.531938 2.554507 3.017665 27 C 3.821875 3.609151 2.547218 3.641934 3.685409 28 C 4.483042 4.751515 3.823157 4.789540 4.675489 29 C 4.765989 5.112346 4.369465 5.147193 5.114795 30 C 4.402702 4.417939 3.863470 4.443430 4.654201 31 C 3.701490 3.128109 2.571834 3.145072 3.633979 32 H 3.139711 4.480329 5.250446 6.680160 7.697878 33 H 1.080517 2.871952 3.648495 4.916704 5.989834 34 H 4.466043 2.679478 1.935974 2.488876 3.092523 35 H 4.932149 2.749364 2.174840 1.092435 2.157870 36 H 8.176264 5.780839 5.909970 4.970337 5.692422 37 H 8.712147 6.625148 6.872453 6.341637 7.070890 38 H 10.197173 8.409018 8.606885 8.303754 8.890026 39 H 8.718781 7.318527 6.966155 7.093716 7.245336 40 H 6.932084 5.171531 4.651044 4.631737 4.824386 41 H 4.127480 3.853907 2.742977 3.884769 3.841258 42 H 5.596536 6.160297 5.452955 6.197034 6.076656 43 H 5.029069 5.095187 4.710459 5.115969 5.363899 44 H 2.719193 1.090370 2.194229 2.818283 4.239726 45 H 3.304642 1.090121 2.184172 2.749264 4.203671 46 H 6.161515 4.254624 2.808581 2.179122 1.092201 47 H 6.900960 4.732232 3.531423 2.177417 1.092999 48 H 5.944312 4.265963 2.849385 2.183154 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446056 0.000000 18 C 2.240309 1.373225 0.000000 19 C 7.764400 6.628900 5.716110 0.000000 20 C 3.609963 2.541575 1.473671 4.242510 0.000000 21 C 4.741275 3.034845 2.509728 3.726729 1.406862 22 C 5.999622 4.415999 3.784296 2.458815 2.431352 23 C 6.349132 5.221968 4.284257 1.431859 2.810651 24 C 5.561198 4.958204 3.775799 2.458890 2.431539 25 C 4.174642 3.775809 2.495679 3.727726 1.406160 26 C 3.889956 6.286733 5.797108 10.345132 6.806770 27 C 4.901117 7.281036 6.598730 10.584869 7.417995 28 C 6.155835 8.573678 7.952142 11.924007 8.799458 29 C 6.608665 9.035147 8.600627 12.975849 9.599037 30 C 5.901184 8.261809 8.009238 12.791559 9.143359 31 C 4.558195 6.899069 6.654425 11.545320 7.811558 32 H 6.836795 8.043332 7.168990 9.062828 7.283157 33 H 5.770021 7.660594 7.279211 11.392571 8.156249 34 H 2.451657 4.217065 3.201904 7.138677 3.812187 35 H 2.123255 4.280229 4.347627 9.831659 5.720179 36 H 3.504259 1.079802 2.215908 6.624084 2.944875 37 H 4.849515 2.745026 2.735307 4.590747 2.165828 38 H 6.886659 5.076586 4.656562 2.681479 3.413549 39 H 6.200484 5.896996 4.644286 2.681907 3.413832 40 H 3.796105 4.049103 2.697405 4.599712 2.155358 41 H 4.922555 7.183604 6.326144 9.827099 6.959252 42 H 7.671879 10.100608 9.676122 13.993885 10.668759 43 H 6.543795 8.819579 8.708073 13.683316 9.917208 44 H 3.388354 5.159088 5.030193 9.922417 6.155753 45 H 2.580884 3.968289 3.577416 8.171342 4.521214 46 H 2.783138 4.824140 4.217257 8.616023 5.115742 47 H 2.696514 4.494652 4.407284 9.461952 5.596313 48 H 3.447991 5.726854 5.426190 10.281175 6.552598 21 22 23 24 25 21 C 0.000000 22 C 1.387751 0.000000 23 C 2.417947 1.406350 0.000000 24 C 2.795143 2.432255 1.405244 0.000000 25 C 2.419894 2.795302 2.418075 1.388921 0.000000 26 C 8.089689 9.132515 9.083389 7.964897 6.751372 27 C 8.759795 9.669915 9.421495 8.189853 7.101821 28 C 10.144555 11.055789 10.783955 9.530830 8.466312 29 C 10.908089 11.918828 11.773288 10.574663 9.428892 30 C 10.387135 11.497343 11.514507 10.410412 9.175998 31 C 9.030029 10.163129 10.240663 9.188384 7.922910 32 H 8.082376 8.542287 8.263548 7.476567 6.955434 33 H 9.176659 10.150200 10.218024 9.313064 8.247523 34 H 5.151411 6.044877 5.885343 4.756988 3.563311 35 H 6.828577 8.100288 8.429359 7.565972 6.187922 36 H 2.934480 4.259488 5.289140 5.301912 4.302982 37 H 1.084409 2.134101 3.394710 3.879341 3.408117 38 H 2.148514 1.084265 2.162187 3.414719 3.879547 39 H 3.879549 3.414967 2.161188 1.084411 2.149763 40 H 3.401775 3.878594 3.399542 2.143448 1.083311 41 H 8.318366 9.114168 8.734474 7.450977 6.464262 42 H 11.984735 12.984843 12.810778 11.591719 10.467487 43 H 11.114691 12.277157 12.377536 11.319413 10.052258 44 H 7.133713 8.293707 8.601604 7.813047 6.572306 45 H 5.477925 6.575749 6.863523 6.128831 4.936370 46 H 6.473309 7.463718 7.347383 6.189185 4.957171 47 H 6.792600 7.952549 8.115082 7.151330 5.837286 48 H 7.859975 8.966401 8.971549 7.857308 6.572319 26 27 28 29 30 26 C 0.000000 27 C 1.399584 0.000000 28 C 2.414856 1.389080 0.000000 29 C 2.837581 2.436854 1.388736 0.000000 30 C 2.453148 2.794184 2.386381 1.394486 0.000000 31 C 1.399372 2.384091 2.725347 2.400278 1.388072 32 H 5.647259 5.642476 6.456933 7.210744 7.215306 33 H 3.241559 3.802991 4.220103 4.191792 3.678091 34 H 3.210553 3.628311 5.015791 5.902032 5.657597 35 H 2.779650 4.059201 5.017427 5.077804 4.123467 36 H 7.339910 8.356364 9.643725 10.074438 9.256487 37 H 8.398095 9.208355 10.579717 11.230186 10.585483 38 H 10.113128 10.696178 12.084353 12.918013 12.450304 39 H 8.180898 8.221483 9.509397 10.645616 10.622949 40 H 5.926836 6.160826 7.503369 8.515343 8.354607 41 H 2.152346 1.081696 2.147804 3.409333 3.875725 42 H 3.921128 3.412653 2.151251 1.083759 2.167694 43 H 3.419269 3.877597 3.384425 2.167669 1.083983 44 H 2.763248 4.020471 4.963297 5.023004 4.082811 45 H 3.476500 4.508082 5.735804 6.163247 5.456405 46 H 3.342864 3.674574 4.752072 5.456851 5.238607 47 H 4.027073 4.747948 5.658186 5.979403 5.423509 48 H 2.687821 3.215728 3.949204 4.255688 3.864470 31 32 33 34 35 31 C 0.000000 32 H 6.481037 0.000000 33 H 3.161051 4.169413 0.000000 34 H 4.452870 5.083971 5.046819 0.000000 35 H 2.851828 7.157407 4.801852 3.491268 0.000000 36 H 7.896105 8.849694 8.574526 5.258755 5.223403 37 H 9.205875 8.544943 9.348827 5.684762 6.845411 38 H 11.100137 9.307668 10.989398 7.070289 8.969126 39 H 9.477262 7.515659 9.590545 5.035287 8.100566 40 H 7.160170 6.567233 7.661409 2.768349 5.645850 41 H 3.373571 5.319635 4.369226 3.192740 4.540910 42 H 3.394394 7.988515 4.956387 6.955519 6.084122 43 H 2.138659 7.996632 4.152695 6.577463 4.593923 44 H 2.832112 5.172588 2.672493 3.655587 2.563452 45 H 4.125040 4.623964 3.786701 2.567014 3.040469 46 H 4.263950 7.492081 6.347022 2.675729 3.066908 47 H 4.446306 8.655757 6.894911 3.900368 2.515293 48 H 3.082087 7.937824 5.821736 3.767528 2.478387 36 37 38 39 40 36 H 0.000000 37 H 2.308783 0.000000 38 H 4.716063 2.456896 0.000000 39 H 6.316327 4.963722 4.310974 0.000000 40 H 4.777554 4.305632 4.962847 2.471833 0.000000 41 H 8.260079 8.876951 10.162177 7.380476 5.477729 42 H 11.135914 12.312479 13.989406 11.621755 9.533966 43 H 9.765147 11.230125 13.198885 11.584444 9.272965 44 H 6.048816 7.153857 9.105282 8.321034 6.122772 45 H 4.872996 5.592697 7.399470 6.688620 4.611728 46 H 5.834455 6.906312 8.486435 6.415675 4.084077 47 H 5.384839 6.974370 8.877765 7.572036 5.188476 48 H 6.721655 8.137687 9.953280 8.123047 5.739700 41 42 43 44 45 41 H 0.000000 42 H 4.293477 0.000000 43 H 4.959256 2.527143 0.000000 44 H 4.507406 6.023749 4.557944 0.000000 45 H 4.587572 7.222283 6.105946 1.770773 0.000000 46 H 3.520496 6.409335 6.070409 4.785216 4.436997 47 H 4.920260 6.891326 6.000154 4.917634 4.848395 48 H 3.581141 5.150186 4.557021 4.432564 4.762538 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774585 1.770106 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): 0.2268677 0.0712212 0.0648105 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 3103.0349243981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000723 -0.000026 0.000113 Rot= 1.000000 0.000003 -0.000009 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 3665 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3665 731. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409097 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000006396 0.000001649 0.000001818 2 9 0.000000367 0.000002452 0.000003376 3 9 -0.000004740 0.000000250 0.000001541 4 8 0.000002711 0.000004192 0.000005288 5 7 0.000005396 -0.000003432 0.000004291 6 7 -0.000001656 -0.000008282 -0.000003658 7 7 0.000006801 -0.000008658 -0.000005390 8 7 0.000008721 -0.000005923 -0.000000367 9 7 0.000004352 -0.000006063 0.000001134 10 6 0.000000438 0.000011431 0.000003015 11 6 0.000000006 0.000003341 -0.000003768 12 6 0.000000921 0.000008598 -0.000001381 13 6 0.000001319 -0.000003603 0.000002719 14 6 0.000000622 0.000002452 -0.000001761 15 6 -0.000001010 -0.000002007 -0.000002186 16 6 -0.000020716 0.000007392 0.000000355 17 6 0.000002736 0.000000589 0.000005074 18 6 -0.000004076 0.000001991 0.000001812 19 6 -0.000007634 0.000001834 -0.000007285 20 6 -0.000001056 0.000000396 -0.000001494 21 6 -0.000001183 -0.000001057 0.000004101 22 6 -0.000003980 0.000000467 0.000003947 23 6 0.000004130 -0.000003961 -0.000001947 24 6 0.000002066 -0.000003076 -0.000002897 25 6 0.000002626 -0.000000133 -0.000003185 26 6 0.000000789 -0.000000264 -0.000002148 27 6 -0.000004430 0.000000774 0.000002924 28 6 0.000004193 -0.000000689 -0.000007903 29 6 -0.000002882 0.000000986 0.000002955 30 6 -0.000003427 0.000002955 0.000001423 31 6 0.000000436 0.000000712 -0.000003898 32 1 0.000001051 -0.000004703 -0.000000720 33 1 0.000003957 -0.000000670 0.000002546 34 1 -0.000002614 -0.000001355 -0.000005587 35 1 0.000001634 -0.000001956 0.000001450 36 1 0.000000355 0.000002699 -0.000000493 37 1 0.000003250 -0.000001889 -0.000000154 38 1 0.000000706 -0.000000728 -0.000002172 39 1 -0.000002116 -0.000001888 -0.000002264 40 1 -0.000000917 -0.000002252 0.000001210 41 1 -0.000001636 -0.000001263 -0.000000330 42 1 -0.000000833 0.000000401 0.000000689 43 1 0.000001309 0.000001192 0.000001946 44 1 0.000001519 -0.000000983 0.000006704 45 1 0.000002241 -0.000001012 -0.000002509 46 1 -0.000004070 0.000001991 -0.000000420 47 1 -0.000000013 0.000005521 0.000000989 48 1 -0.000002059 0.000001581 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020716 RMS 0.000003844 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 0.000009438 RMS 0.000001879 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= -8.87D-09 DEPred=-8.93D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.58D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00095 0.00231 0.00255 0.00412 0.00662 Eigenvalues --- 0.00905 0.00914 0.01221 0.01513 0.01576 Eigenvalues --- 0.01737 0.01809 0.01913 0.02009 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02140 0.02161 0.02163 0.02166 0.02188 Eigenvalues --- 0.02189 0.02196 0.02216 0.02229 0.02234 Eigenvalues --- 0.02291 0.02436 0.02448 0.03020 0.04336 Eigenvalues --- 0.04488 0.04712 0.05075 0.05371 0.05528 Eigenvalues --- 0.05566 0.05731 0.05946 0.06607 0.06702 Eigenvalues --- 0.07352 0.08382 0.08469 0.09718 0.12726 Eigenvalues --- 0.15615 0.15786 0.15929 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16100 0.16398 0.17336 0.18138 Eigenvalues --- 0.18763 0.19110 0.20255 0.22002 0.22193 Eigenvalues --- 0.22462 0.22861 0.23155 0.23467 0.23717 Eigenvalues --- 0.24120 0.24311 0.24596 0.24806 0.24974 Eigenvalues --- 0.25030 0.25097 0.25171 0.25773 0.26055 Eigenvalues --- 0.26752 0.28227 0.28738 0.29021 0.29772 Eigenvalues --- 0.31323 0.32030 0.33294 0.34363 0.34466 Eigenvalues --- 0.34561 0.34804 0.34929 0.35138 0.35346 Eigenvalues --- 0.35380 0.35390 0.35433 0.35475 0.35499 Eigenvalues --- 0.35708 0.35832 0.35932 0.35981 0.36697 Eigenvalues --- 0.37704 0.38334 0.40919 0.41250 0.41875 Eigenvalues --- 0.42420 0.42876 0.44797 0.45213 0.45902 Eigenvalues --- 0.45982 0.46166 0.46370 0.46685 0.47120 Eigenvalues --- 0.47424 0.48128 0.48750 0.49760 0.50952 Eigenvalues --- 0.51588 0.52347 0.53037 0.54260 0.58577 Eigenvalues --- 0.62516 0.65133 1.26784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.13433716D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17205 0.05245 -0.25480 -0.01923 0.04953 Iteration 1 RMS(Cart)= 0.00048850 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31193 0.00000 0.00001 -0.00001 0.00000 3.31193 R2 3.26279 0.00000 0.00000 0.00000 0.00000 3.26279 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55711 0.00000 0.00000 0.00000 0.00000 2.55711 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84925 0.00000 0.00001 0.00000 0.00001 1.84926 R7 2.57361 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 -0.00001 0.00000 -0.00001 2.74888 R10 2.50397 0.00000 0.00000 0.00001 0.00001 2.50398 R11 2.57698 0.00000 -0.00001 -0.00001 -0.00002 2.57696 R12 2.50559 0.00000 -0.00001 0.00001 0.00000 2.50559 R13 2.46827 0.00001 -0.00001 0.00000 -0.00001 2.46827 R14 2.61991 0.00000 0.00000 0.00001 0.00002 2.61993 R15 2.20023 0.00001 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95337 0.00000 -0.00001 0.00000 -0.00001 2.95337 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97903 0.00000 0.00000 -0.00003 -0.00003 2.97900 R22 2.89494 0.00000 0.00001 0.00000 0.00001 2.89495 R23 2.91590 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85523 0.00000 0.00000 0.00002 0.00001 2.85524 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70582 0.00000 0.00000 -0.00001 0.00000 2.70582 R33 2.65858 0.00000 0.00000 0.00001 0.00001 2.65859 R34 2.65726 0.00000 0.00000 0.00000 0.00001 2.65726 R35 2.62247 0.00000 -0.00001 -0.00001 -0.00001 2.62245 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.65762 0.00000 0.00000 0.00001 0.00001 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65553 0.00000 0.00000 0.00000 -0.00001 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 0.00000 0.00000 -0.00001 2.04715 R43 2.64483 0.00000 0.00000 0.00000 -0.00001 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62498 0.00000 0.00000 0.00001 0.00001 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 -0.00001 2.62433 R48 2.63520 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 -0.00001 0.00001 0.00000 1.55931 A2 1.86054 0.00000 0.00001 -0.00005 -0.00004 1.86051 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11344 0.00000 0.00002 0.00001 0.00003 2.11347 A5 2.26018 0.00000 -0.00002 -0.00001 -0.00003 2.26015 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78651 0.00000 0.00001 0.00000 0.00001 1.78652 A8 1.96495 0.00000 0.00001 0.00001 0.00001 1.96497 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01074 A10 2.12189 0.00000 0.00000 -0.00001 -0.00001 2.12187 A11 2.15052 0.00000 0.00000 0.00001 0.00002 2.15054 A12 1.93056 0.00000 0.00000 0.00000 -0.00001 1.93056 A13 2.14591 0.00000 0.00001 0.00002 0.00003 2.14594 A14 2.20666 0.00000 -0.00001 -0.00001 -0.00002 2.20663 A15 1.97779 0.00000 0.00001 0.00000 0.00001 1.97780 A16 1.89229 0.00000 -0.00001 0.00002 0.00001 1.89230 A17 1.85843 0.00000 0.00002 -0.00001 0.00001 1.85844 A18 1.92534 0.00000 -0.00001 0.00003 0.00002 1.92536 A19 1.91185 0.00000 -0.00001 -0.00003 -0.00003 1.91182 A20 1.89548 0.00000 0.00000 -0.00001 -0.00001 1.89547 A21 1.91644 0.00000 0.00000 -0.00001 -0.00001 1.91643 A22 1.92319 0.00000 0.00000 0.00001 0.00001 1.92320 A23 1.87038 0.00000 0.00001 0.00001 0.00002 1.87040 A24 1.90624 0.00000 0.00000 0.00000 0.00000 1.90623 A25 1.91838 0.00000 0.00000 0.00002 0.00002 1.91840 A26 1.92904 0.00000 0.00000 -0.00002 -0.00003 1.92901 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93440 0.00000 0.00000 0.00003 0.00003 1.93442 A29 1.88100 0.00000 0.00001 -0.00002 -0.00001 1.88099 A30 1.91043 0.00000 -0.00001 -0.00001 -0.00003 1.91041 A31 1.89754 0.00000 0.00000 -0.00001 0.00000 1.89753 A32 1.88871 0.00000 0.00000 0.00001 0.00001 1.88872 A33 1.92679 0.00000 -0.00001 0.00000 -0.00002 1.92677 A34 1.92362 0.00000 0.00001 -0.00001 0.00000 1.92362 A35 1.93225 0.00000 0.00001 0.00000 0.00002 1.93227 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89634 0.00000 -0.00001 0.00000 -0.00001 1.89633 A38 1.88831 0.00000 0.00000 0.00001 0.00001 1.88832 A39 1.98021 0.00000 0.00000 -0.00001 -0.00001 1.98020 A40 2.14058 0.00001 0.00001 0.00002 0.00003 2.14062 A41 2.16203 -0.00001 -0.00002 -0.00001 -0.00003 2.16200 A42 1.93138 0.00000 0.00001 0.00000 0.00000 1.93138 A43 2.10349 0.00000 -0.00001 -0.00001 -0.00002 2.10347 A44 2.24809 0.00000 0.00000 0.00002 0.00002 2.24811 A45 1.98886 0.00000 -0.00001 -0.00001 -0.00001 1.98884 A46 2.08805 0.00000 0.00000 0.00000 -0.00001 2.08804 A47 2.20621 0.00000 0.00001 0.00001 0.00002 2.20623 A48 2.11527 0.00000 0.00000 0.00000 0.00001 2.11528 A49 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A50 2.07151 0.00000 -0.00001 -0.00001 -0.00002 2.07149 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09818 0.00000 0.00001 0.00001 0.00002 2.09820 A53 2.07444 0.00000 -0.00001 -0.00002 -0.00003 2.07442 A54 2.09177 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09701 0.00000 0.00000 0.00000 0.00001 2.09702 A59 2.09062 0.00000 -0.00001 0.00000 -0.00001 2.09061 A60 2.09188 0.00000 0.00001 0.00000 0.00001 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 A63 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A64 2.08359 0.00000 0.00001 0.00001 0.00001 2.08361 A65 2.08944 0.00000 -0.00001 -0.00001 -0.00002 2.08942 A66 2.10481 0.00000 0.00001 0.00001 0.00002 2.10483 A67 2.13957 0.00000 -0.00001 -0.00002 -0.00002 2.13955 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09410 0.00000 0.00000 0.00000 -0.00001 2.09409 A70 2.09050 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00001 0.00001 0.00001 2.09860 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A74 2.14023 0.00000 0.00000 0.00000 0.00000 2.14023 A75 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A76 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12040 0.00000 0.00001 0.00000 0.00001 2.12041 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08066 0.00000 0.00000 -0.00001 -0.00001 2.08065 A82 2.05051 0.00000 0.00000 0.00001 0.00001 2.05052 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14137 0.00000 -0.00001 0.00001 -0.00001 3.14136 A85 3.14191 0.00000 0.00001 -0.00001 0.00000 3.14190 D1 0.00102 0.00000 -0.00001 0.00000 -0.00001 0.00102 D2 3.11445 0.00000 0.00000 -0.00003 -0.00002 3.11442 D3 0.00600 0.00000 -0.00001 0.00000 -0.00001 0.00599 D4 -3.11464 0.00000 -0.00003 -0.00004 -0.00007 -3.11471 D5 1.27478 0.00000 -0.00003 0.00018 0.00015 1.27494 D6 -0.82564 0.00000 -0.00003 0.00018 0.00016 -0.82548 D7 -2.92535 0.00000 -0.00002 0.00020 0.00018 -2.92517 D8 0.00004 0.00000 -0.00001 0.00006 0.00005 0.00009 D9 3.12533 0.00000 0.00002 0.00004 0.00006 3.12539 D10 -0.00070 0.00000 0.00001 -0.00001 0.00000 -0.00070 D11 -3.13158 0.00000 -0.00001 -0.00001 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-0.00001 0.00006 0.00005 -0.00831 D49 -3.13803 0.00000 -0.00002 0.00004 0.00002 -3.13800 D50 2.07344 0.00000 0.00000 0.00007 0.00006 2.07350 D51 -1.05622 0.00000 -0.00001 0.00005 0.00003 -1.05619 D52 -2.10435 0.00000 -0.00001 0.00006 0.00005 -2.10430 D53 1.04918 0.00000 -0.00002 0.00004 0.00002 1.04920 D54 1.01107 0.00000 -0.00001 0.00005 0.00005 1.01112 D55 3.10515 0.00000 -0.00001 0.00005 0.00004 3.10518 D56 -1.08953 0.00000 0.00000 0.00005 0.00006 -1.08947 D57 -1.13843 0.00000 0.00001 0.00003 0.00003 -1.13840 D58 0.95564 0.00000 0.00000 0.00002 0.00002 0.95566 D59 3.04416 0.00000 0.00001 0.00003 0.00004 3.04420 D60 3.08491 0.00000 0.00001 0.00003 0.00004 3.08495 D61 -1.10420 0.00000 0.00001 0.00002 0.00003 -1.10418 D62 0.98431 0.00000 0.00002 0.00003 0.00005 0.98436 D63 2.35961 0.00000 -0.00004 -0.00016 -0.00020 2.35941 D64 -0.81311 0.00000 -0.00003 -0.00019 -0.00022 -0.81333 D65 -1.76475 0.00000 -0.00005 -0.00015 -0.00020 -1.76495 D66 1.34571 0.00000 -0.00004 -0.00018 -0.00022 1.34550 D67 0.30059 0.00000 -0.00005 -0.00016 -0.00021 0.30038 D68 -2.87213 0.00000 -0.00004 -0.00019 -0.00023 -2.87236 D69 -0.01166 0.00000 0.00002 0.00001 0.00003 -0.01163 D70 -3.14002 0.00000 0.00001 0.00002 0.00003 -3.14000 D71 3.10676 0.00000 0.00004 0.00005 0.00009 3.10686 D72 -0.02160 0.00000 0.00003 0.00006 0.00009 -0.02151 D73 2.88618 0.00000 0.00034 0.00053 0.00087 2.88705 D74 -0.25729 0.00000 0.00033 0.00052 0.00085 -0.25644 D75 -0.26933 0.00000 0.00035 0.00052 0.00087 -0.26845 D76 2.87039 0.00000 0.00035 0.00051 0.00086 2.87125 D77 3.13074 0.00000 0.00001 0.00002 0.00003 3.13077 D78 -0.02812 0.00000 0.00002 0.00005 0.00008 -0.02804 D79 -0.00900 0.00000 0.00002 0.00003 0.00005 -0.00896 D80 3.11532 0.00000 0.00003 0.00006 0.00010 3.11542 D81 -3.13374 0.00000 0.00000 -0.00002 -0.00002 -3.13376 D82 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D83 0.00603 0.00000 -0.00001 -0.00003 -0.00004 0.00599 D84 3.13891 0.00000 -0.00001 -0.00003 -0.00004 3.13887 D85 0.00591 0.00000 -0.00001 -0.00001 -0.00003 0.00589 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11864 0.00000 -0.00003 -0.00005 -0.00007 -3.11872 D88 0.01413 0.00000 -0.00001 -0.00003 -0.00005 0.01409 D89 3.13873 0.00000 0.00001 0.00000 0.00001 3.13875 D90 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00027 D91 0.00593 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13253 0.00000 -0.00001 -0.00002 -0.00003 -3.13256 D93 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D94 0.00349 0.00000 -0.00001 0.00000 -0.00001 0.00348 D95 -0.00320 0.00000 0.00000 0.00001 0.00002 -0.00319 D96 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13286 0.00000 0.00000 0.00001 0.00001 -3.13285 D99 3.13801 0.00000 0.00000 0.00001 0.00001 3.13803 D100 0.00517 0.00000 0.00000 0.00001 0.00001 0.00518 D101 -3.13027 0.00000 -0.00002 -0.00001 -0.00002 -3.13029 D102 0.01206 0.00000 -0.00003 -0.00001 -0.00004 0.01202 D103 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00007 D104 -3.14080 0.00000 -0.00002 0.00001 -0.00001 -3.14081 D105 -0.00848 0.00000 0.00001 0.00004 0.00005 -0.00843 D106 3.13093 0.00000 0.00001 0.00000 0.00002 3.13094 D107 -3.13857 0.00000 0.00000 0.00002 0.00002 -3.13855 D108 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D109 3.14081 0.00000 0.00001 -0.00001 0.00000 3.14081 D110 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 D111 -0.00152 0.00000 0.00002 0.00000 0.00002 -0.00150 D112 3.13994 0.00000 0.00002 0.00001 0.00002 3.13996 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 -0.00001 -0.00001 0.00085 D116 -3.14083 0.00000 0.00000 -0.00001 -0.00001 -3.14084 D117 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00068 D121 3.13854 0.00000 0.00001 -0.00003 -0.00002 3.13852 D122 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D123 -0.00358 0.00000 0.00000 -0.00002 -0.00002 -0.00360 D124 3.14016 0.00000 0.00000 0.00002 0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003199 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-7.032100D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977513 7.980644 6.709109 2 9 0 -1.989848 10.824901 2.785806 3 9 0 2.388343 9.336670 -0.083502 4 8 0 1.104614 8.426481 4.470520 5 7 0 1.121033 11.247110 5.075522 6 7 0 2.166305 10.972353 5.904176 7 7 0 2.660274 12.732467 4.557910 8 7 0 -0.490540 7.369483 6.505310 9 7 0 3.756987 4.162963 12.008240 10 6 0 3.057102 11.888057 5.552438 11 6 0 1.438387 12.295689 4.285443 12 6 0 -0.094836 10.449328 5.110083 13 6 0 -0.041562 9.199504 4.173271 14 6 0 -1.346493 8.339670 4.380476 15 6 0 -1.372172 7.107229 3.452362 16 6 0 -1.471323 7.890192 5.817590 17 6 0 -2.190664 7.269602 8.071614 18 6 0 -0.870353 7.016834 7.791196 19 6 0 2.973859 4.647918 11.296098 20 6 0 0.117807 6.414434 8.703536 21 6 0 -0.127641 6.322522 10.085775 22 6 0 0.801479 5.742586 10.937973 23 6 0 2.010421 5.244049 10.420524 24 6 0 2.270778 5.336434 9.042706 25 6 0 1.331896 5.915783 8.198931 26 6 0 0.080829 9.646614 2.713147 27 6 0 1.194244 9.282173 1.947435 28 6 0 1.298608 9.705903 0.628680 29 6 0 0.330839 10.490876 0.015636 30 6 0 -0.784501 10.862042 0.765873 31 6 0 -0.886260 10.438377 2.083782 32 1 0 4.023146 11.952991 6.034557 33 1 0 0.760305 12.703688 3.549743 34 1 0 0.928402 7.982173 5.324433 35 1 0 -2.204446 8.973693 4.145219 36 1 0 -2.741333 7.064617 8.977548 37 1 0 -1.044986 6.720985 10.504871 38 1 0 0.601769 5.680121 12.001856 39 1 0 3.202110 4.952427 8.641322 40 1 0 1.531455 5.978473 7.136010 41 1 0 1.970767 8.670040 2.386034 42 1 0 0.448168 10.800917 -1.016177 43 1 0 -1.573542 11.473236 0.342937 44 1 0 -0.934890 11.089667 4.839559 45 1 0 -0.222979 10.125488 6.143075 46 1 0 -0.493311 6.482214 3.625175 47 1 0 -2.267673 6.510021 3.642256 48 1 0 -1.382425 7.413374 2.403880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945462 0.000000 3 F 8.761894 5.442087 0.000000 4 O 4.676945 4.262203 4.818248 0.000000 5 N 5.489672 3.885697 5.645475 2.884831 0.000000 6 N 6.004756 5.198036 6.211042 3.108701 1.361893 7 N 7.680633 5.329427 5.757438 4.579218 2.200788 8 N 2.569064 5.293633 7.454544 2.793229 4.435928 9 N 9.381309 12.746012 13.223110 9.057035 10.256509 10 C 7.281644 5.852884 6.222590 4.118891 2.094426 11 C 6.632793 4.020562 5.361520 3.887986 1.350724 12 C 4.118387 3.022315 5.863234 2.437136 1.454644 13 C 4.066436 2.891849 4.903404 1.414087 2.521582 14 C 2.865599 3.022126 5.905091 2.454297 3.876208 15 C 3.734485 3.827128 5.622651 2.985220 5.097974 16 C 1.752597 4.251247 7.198069 2.955952 4.305796 17 C 1.726595 6.373402 9.578413 5.016483 5.980341 18 C 2.557336 6.388159 8.832418 4.112723 5.407009 19 C 8.219875 11.628352 12.321628 8.022476 9.256234 20 C 4.001469 7.675543 9.534507 4.789629 6.125660 21 C 4.719429 8.776604 10.900892 6.121779 7.135362 22 C 6.096964 10.003962 11.700790 7.008789 8.047996 23 C 6.792866 10.268251 11.279492 6.808150 8.086829 24 C 6.323138 9.350134 9.965108 5.640320 7.210864 25 C 5.005420 8.027163 9.023150 4.500701 6.182492 26 C 5.300625 2.383557 3.638946 2.371755 3.037175 27 C 6.463055 3.636113 2.356596 2.665746 3.694763 28 C 7.631078 4.088922 1.353166 4.053923 4.709698 29 C 7.877121 3.629187 2.361217 4.970558 5.176750 30 C 6.959441 2.352524 3.621482 4.819245 4.727833 31 C 5.639809 1.363871 4.078468 3.702408 3.692395 32 H 8.077362 6.926980 6.851887 4.837387 3.136920 33 H 6.801473 3.417131 5.214191 4.388723 2.140034 34 H 4.144093 4.800200 5.762972 0.978584 3.280074 35 H 2.856102 2.306735 6.253602 3.369738 4.134332 36 H 2.457783 7.283003 10.657318 6.079414 6.901951 37 H 4.441757 8.793114 11.434299 6.628943 7.392921 38 H 6.790937 10.868340 12.752179 8.032208 8.901411 39 H 7.147816 9.784143 9.798283 5.819289 7.527872 40 H 4.951941 7.403493 8.008313 3.644141 5.672089 41 H 6.606794 4.526557 2.591789 2.270380 3.820561 42 H 8.908944 4.516589 2.603494 6.014376 6.144969 43 H 7.395775 2.561495 4.521426 5.787243 5.450617 44 H 4.163358 2.323992 6.193012 3.374659 2.075401 45 H 3.536695 3.857754 6.797904 2.728840 2.050384 46 H 4.234053 4.669378 5.496010 2.654834 5.235824 47 H 3.474506 4.407821 6.599220 3.966252 5.998133 48 H 4.626133 3.486165 4.909666 3.388620 5.301180 6 7 8 9 10 6 N 0.000000 7 N 2.270340 0.000000 8 N 4.516730 6.517790 0.000000 9 N 9.282114 11.408181 7.655422 0.000000 10 C 1.325048 1.363667 5.823335 10.091793 0.000000 11 C 2.213906 1.325904 5.737253 11.452455 2.095633 12 C 2.452936 3.620532 3.404215 10.096508 3.492897 13 C 3.318690 4.464269 2.998159 10.058949 4.328064 14 C 4.646766 5.948305 2.487738 10.083312 5.775482 15 C 5.785446 7.009005 3.188501 10.400962 6.847269 16 C 4.768600 6.488799 1.306152 8.919171 6.046475 17 C 6.114845 8.106825 2.313808 7.779639 7.430708 18 C 5.331816 7.455731 1.386407 6.880429 6.645731 19 C 8.350056 10.529076 6.508504 1.164310 9.242087 20 C 5.727773 7.972948 2.472732 5.406831 6.966306 21 C 6.660997 8.911631 3.748007 4.842509 7.852955 22 C 7.385954 9.644623 4.895366 3.517912 8.476947 23 C 7.296243 9.532522 5.108931 2.596167 8.302809 24 C 6.451734 8.658315 4.265741 3.518557 7.464854 25 C 5.615250 7.841480 2.881470 4.843994 6.756354 26 C 4.036020 4.424836 4.460077 11.401023 4.684425 27 C 4.411056 4.568190 5.222174 11.575567 4.822543 28 C 5.494329 5.143255 6.572266 12.894270 5.665464 29 C 6.186733 5.575236 7.248008 13.985833 6.327780 30 C 5.926346 5.453852 6.724991 13.852565 6.222686 31 C 4.919216 4.895105 5.396722 12.626774 5.448233 32 H 2.103927 2.155340 6.450078 9.820400 1.081617 33 H 3.243103 2.151072 6.225250 12.388311 3.154571 34 H 3.287808 5.113926 1.945059 8.201252 4.454130 35 H 5.117815 6.161509 3.328813 10.977655 6.177189 36 H 6.985765 8.990833 3.357227 7.735169 8.283646 37 H 7.039383 9.232184 4.089554 5.644691 8.249385 38 H 8.224183 10.458746 5.853127 3.501030 9.282355 39 H 6.693606 8.803231 4.903098 3.502468 7.593760 40 H 5.182594 7.316916 2.533999 5.655767 6.305432 41 H 4.209062 4.657872 4.971712 10.774562 4.643476 42 H 7.132509 6.300377 8.320377 14.988201 7.150882 43 H 6.720470 6.105477 7.482548 14.762585 6.982395 44 H 3.280942 3.962742 4.100236 11.017392 4.132992 45 H 2.546160 4.197885 2.792555 9.262396 3.770203 46 H 5.694625 7.062631 3.013707 9.680896 6.748549 47 H 6.684972 7.990114 3.477636 10.573310 7.805465 48 H 6.124694 7.019687 4.197513 11.367605 7.045963 11 12 13 14 15 11 C 0.000000 12 C 2.537687 0.000000 13 C 3.433540 1.562855 0.000000 14 C 4.838871 2.559224 1.576418 0.000000 15 C 5.959310 3.943254 2.582217 1.543038 0.000000 16 C 5.497480 2.990729 2.542105 1.510930 2.493424 17 C 7.264066 4.824295 4.851828 3.934740 4.694016 18 C 6.744397 4.424003 4.305848 3.689122 4.368693 19 C 10.487867 9.018870 8.974651 8.950995 9.298408 20 C 7.473462 5.407262 5.320274 4.953742 5.502257 21 C 8.472014 6.464450 6.575875 6.172919 6.794615 22 C 9.359752 7.544607 7.643441 7.372883 7.913367 23 C 9.364405 7.728377 7.673619 7.571917 7.966722 24 C 8.470871 6.870468 6.631864 6.621214 6.903531 25 C 7.485315 5.668296 5.373560 5.256387 5.591193 26 C 3.366405 2.533873 1.531943 2.554474 3.017635 27 C 3.821933 3.609200 2.547234 3.641888 3.685332 28 C 4.483129 4.751562 3.823169 4.789480 4.675398 29 C 4.766054 5.112369 4.369468 5.147130 5.114723 30 C 4.402720 4.417933 3.863463 4.443371 4.654159 31 C 3.701473 3.128094 2.571825 3.145026 3.633960 32 H 3.139716 4.480338 5.250516 6.680201 7.697959 33 H 1.080515 2.871946 3.648437 4.916642 5.989766 34 H 4.466096 2.679518 1.935949 2.488777 3.092380 35 H 4.932094 2.749348 2.174820 1.092434 2.157873 36 H 8.176186 5.780787 5.909956 4.970353 5.692460 37 H 8.713538 6.626240 6.873069 6.341866 7.070652 38 H 10.198465 8.409942 8.607361 8.303876 8.889709 39 H 8.718251 7.318157 6.965813 7.093520 7.245173 40 H 6.931205 5.170855 4.650510 4.631502 4.824354 41 H 4.127531 3.853963 2.742995 3.884735 3.841182 42 H 5.596611 6.160320 5.452957 6.196968 6.076579 43 H 5.029066 5.095159 4.710444 5.115907 5.363869 44 H 2.719187 1.090371 2.194240 2.818272 4.239733 45 H 3.304649 1.090122 2.184144 2.749216 4.203625 46 H 6.161486 4.254613 2.808585 2.179116 1.092202 47 H 6.900908 4.732217 3.531411 2.177420 1.092996 48 H 5.944263 4.265963 2.849371 2.183173 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446060 0.000000 18 C 2.240322 1.373225 0.000000 19 C 7.764408 6.628938 5.716123 0.000000 20 C 3.609969 2.541589 1.473672 4.242522 0.000000 21 C 4.741358 3.034777 2.509737 3.726725 1.406868 22 C 5.999680 4.415961 3.784301 2.458818 2.431357 23 C 6.349143 5.222007 4.284272 1.431857 2.810665 24 C 5.561148 4.958288 3.775807 2.458893 2.431544 25 C 4.174580 3.775906 2.495689 3.727729 1.406163 26 C 3.889956 6.286735 5.797161 10.345223 6.806843 27 C 4.901118 7.281045 6.598778 10.584935 7.418055 28 C 6.155819 8.573672 7.952177 11.924072 8.799509 29 C 6.608631 9.035118 8.600649 12.975921 9.599081 30 C 5.901140 8.261766 8.009254 12.791647 9.143405 31 C 4.558165 6.899039 6.654456 11.545419 7.811620 32 H 6.836855 8.043330 7.169222 9.063603 7.283593 33 H 5.770013 7.660603 7.279374 11.393036 8.156538 34 H 2.451601 4.217030 3.201925 7.138763 3.812245 35 H 2.123269 4.280269 4.347672 9.831696 5.720220 36 H 3.504260 1.079801 2.215915 6.624162 2.944911 37 H 4.849682 2.744867 2.735334 4.590726 2.165841 38 H 6.886746 5.076508 4.656565 2.681482 3.413553 39 H 6.200395 5.897107 4.644291 2.681914 3.413834 40 H 3.795994 4.049264 2.697433 4.599700 2.155366 41 H 4.922573 7.183632 6.326202 9.827152 6.959315 42 H 7.671841 10.100573 9.676136 13.993950 10.668796 43 H 6.543736 8.819514 8.708074 13.683404 9.917245 44 H 3.388354 5.159074 5.030337 9.922769 6.155996 45 H 2.580863 3.968266 3.577586 8.171731 4.521506 46 H 2.783091 4.824087 4.217074 8.615624 5.115449 47 H 2.696502 4.494675 4.407161 9.461627 5.596088 48 H 3.447996 5.726878 5.426107 10.280880 6.552423 21 22 23 24 25 21 C 0.000000 22 C 1.387743 0.000000 23 C 2.417947 1.406355 0.000000 24 C 2.795134 2.432249 1.405241 0.000000 25 C 2.419890 2.795298 2.418077 1.388920 0.000000 26 C 8.090037 9.132827 9.083478 7.964725 6.751155 27 C 8.760108 9.670197 9.421562 8.189667 7.101601 28 C 10.144856 11.056064 10.784018 9.530646 8.466098 29 C 10.908394 11.919111 11.773355 10.574480 9.428675 30 C 10.387457 11.497642 11.514587 10.410237 9.175781 31 C 9.030374 10.163445 10.240755 9.188217 7.922697 32 H 8.083537 8.543521 8.264240 7.476535 6.955229 33 H 9.177551 10.151088 10.218447 9.312927 8.247262 34 H 5.151703 6.045138 5.885425 4.756833 3.563077 35 H 6.828765 8.100441 8.429401 7.565888 6.187820 36 H 2.934324 4.259407 5.289216 5.302086 4.303169 37 H 1.084406 2.134075 3.394697 3.879330 3.408120 38 H 2.148507 1.084266 2.162191 3.414715 3.879544 39 H 3.879542 3.414965 2.161187 1.084412 2.149759 40 H 3.401777 3.878587 3.399533 2.143433 1.083308 41 H 8.318664 9.114433 8.734531 7.450787 6.464044 42 H 11.985029 12.985117 12.810838 11.591532 10.467270 43 H 11.115007 12.277453 12.377614 11.319236 10.052040 44 H 7.134431 8.294390 8.601935 7.812966 6.572121 45 H 5.478733 6.576502 6.863898 6.128762 4.936172 46 H 6.472911 7.463280 7.347006 6.188913 4.956962 47 H 6.792189 7.952115 8.114782 7.151203 5.837234 48 H 7.859768 8.966143 8.971285 7.857072 6.572133 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414850 1.389084 0.000000 29 C 2.837578 2.436858 1.388734 0.000000 30 C 2.453148 2.794191 2.386382 1.394490 0.000000 31 C 1.399375 2.384092 2.725341 2.400273 1.388067 32 H 5.647389 5.642740 6.457245 7.210986 7.215446 33 H 3.241494 3.802955 4.220082 4.191765 3.678045 34 H 3.210539 3.628331 5.015814 5.902033 5.657574 35 H 2.779592 4.059126 5.017326 5.077692 4.123358 36 H 7.339893 8.356363 9.643708 10.074391 9.256415 37 H 8.398674 9.208884 10.580232 11.230717 10.586042 38 H 10.113583 10.696597 12.084769 12.918445 12.450757 39 H 8.180528 8.221092 9.509011 10.645237 10.622584 40 H 5.926321 6.160312 7.502885 8.514868 8.354132 41 H 2.152340 1.081695 2.147814 3.409339 3.875731 42 H 3.921124 3.412654 2.151246 1.083758 2.167698 43 H 3.419267 3.877604 3.384428 2.167677 1.083983 44 H 2.763280 4.020526 4.963347 5.023032 4.082811 45 H 3.476497 4.508115 5.735838 6.163257 5.456383 46 H 3.342882 3.674564 4.752065 5.456863 5.238634 47 H 4.027024 4.747854 5.658062 5.979284 5.423418 48 H 2.687772 3.215583 3.949045 4.255584 3.864439 31 32 33 34 35 31 C 0.000000 32 H 6.481121 0.000000 33 H 3.160989 4.169409 0.000000 34 H 4.452837 5.084202 5.046830 0.000000 35 H 2.851742 7.157423 4.801792 3.491188 0.000000 36 H 7.896047 8.849608 8.574478 5.258718 5.223431 37 H 9.206461 8.546552 9.350167 5.685226 6.845744 38 H 11.100604 9.309316 10.990626 7.070651 8.969348 39 H 9.476906 7.515133 9.590028 5.034964 8.100393 40 H 7.159685 6.566321 7.660581 2.767724 5.645629 41 H 3.373570 5.319938 4.369182 3.192785 4.540852 42 H 3.394390 7.988779 4.956369 6.955522 6.084005 43 H 2.138652 7.996725 4.152645 6.577427 4.593811 44 H 2.832110 5.172569 2.672523 3.655609 2.563440 45 H 4.125009 4.623972 3.786732 2.567032 3.040440 46 H 4.263980 7.492189 6.346967 2.675560 3.066903 47 H 4.446249 8.655832 6.894834 3.900237 2.515283 48 H 3.082091 7.937892 5.821660 3.767371 2.478422 36 37 38 39 40 36 H 0.000000 37 H 2.308331 0.000000 38 H 4.715887 2.456860 0.000000 39 H 6.316558 4.963712 4.310974 0.000000 40 H 4.777833 4.305648 4.962841 2.471806 0.000000 41 H 8.260105 8.877449 10.162569 7.380074 5.477207 42 H 11.135861 12.312998 13.989830 11.621374 9.533500 43 H 9.765048 11.230679 13.199339 11.584084 9.272500 44 H 6.048737 7.154947 9.106207 8.320690 6.122160 45 H 4.872912 5.593889 7.400460 6.688276 4.611040 46 H 5.834440 6.905909 8.485949 6.415459 4.084041 47 H 5.384911 6.973876 8.877237 7.572006 5.188664 48 H 6.721709 8.137526 9.953006 8.122801 5.739572 41 42 43 44 45 41 H 0.000000 42 H 4.293481 0.000000 43 H 4.959262 2.527156 0.000000 44 H 4.507463 6.023776 4.557917 0.000000 45 H 4.587615 7.222295 6.105903 1.770766 0.000000 46 H 3.520474 6.409347 6.070443 4.785221 4.436930 47 H 4.920179 6.891196 6.000069 4.917621 4.848347 48 H 3.580981 5.150078 4.557026 4.432600 4.762505 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774583 1.770109 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): 0.2268680 0.0712182 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0259755998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.001005 -0.000004 0.000122 Rot= 1.000000 0.000003 -0.000013 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2762 2616. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 3665 731. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409098 A.U. after 6 cycles NFock= 6 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 0.000005454 0.000002132 0.000001585 2 9 -0.000000439 0.000002332 -0.000000504 3 9 -0.000004792 0.000000291 0.000001869 4 8 -0.000000958 0.000001925 0.000011002 5 7 0.000006867 0.000001341 -0.000002596 6 7 -0.000004493 -0.000001690 0.000003822 7 7 0.000003388 0.000002758 -0.000003125 8 7 0.000010672 -0.000005794 0.000003750 9 7 0.000006068 -0.000007264 0.000002413 10 6 0.000001403 -0.000005289 -0.000001258 11 6 0.000006470 0.000001988 -0.000004131 12 6 -0.000000592 0.000002766 0.000003380 13 6 0.000002867 0.000000983 -0.000003942 14 6 -0.000009411 -0.000004983 -0.000001557 15 6 0.000003079 -0.000000313 -0.000000427 16 6 -0.000017927 0.000008749 -0.000001183 17 6 0.000000956 0.000001751 0.000002014 18 6 -0.000000700 0.000002405 -0.000003637 19 6 -0.000009039 0.000003233 -0.000008199 20 6 -0.000000819 -0.000000714 -0.000000136 21 6 -0.000001938 0.000000886 0.000000744 22 6 0.000000355 -0.000001970 0.000005815 23 6 0.000001604 -0.000003218 -0.000001650 24 6 0.000004876 -0.000004572 -0.000002376 25 6 -0.000000094 0.000000203 -0.000001775 26 6 -0.000001713 0.000000901 0.000000885 27 6 -0.000004956 0.000002616 0.000002119 28 6 0.000007018 -0.000002193 -0.000005877 29 6 -0.000006037 0.000001224 0.000004126 30 6 -0.000002505 0.000003426 -0.000001217 31 6 0.000002187 0.000001543 0.000001244 32 1 0.000001205 -0.000003782 -0.000001491 33 1 0.000001291 -0.000002376 0.000002858 34 1 0.000003385 -0.000001532 -0.000008606 35 1 0.000001202 -0.000002129 0.000003001 36 1 -0.000000034 0.000002942 -0.000000707 37 1 0.000002870 -0.000001489 -0.000000361 38 1 0.000000825 -0.000000855 -0.000002806 39 1 -0.000002990 -0.000001698 -0.000001705 40 1 -0.000001856 -0.000001458 0.000000209 41 1 -0.000000605 -0.000002679 -0.000000954 42 1 -0.000001039 0.000000641 0.000000074 43 1 0.000001708 0.000001268 0.000001121 44 1 0.000003446 -0.000001529 0.000005867 45 1 0.000003390 0.000000804 -0.000001320 46 1 -0.000005223 0.000001367 -0.000001304 47 1 -0.000001467 0.000004615 0.000001109 48 1 -0.000002960 0.000002436 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017927 RMS 0.000003818 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 0.000010721 RMS 0.000002155 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= -9.12D-09 DEPred=-7.03D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.88D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00080 0.00231 0.00243 0.00408 0.00521 Eigenvalues --- 0.00801 0.00913 0.01223 0.01511 0.01575 Eigenvalues --- 0.01739 0.01811 0.01905 0.02007 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02142 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02196 0.02214 0.02221 0.02229 0.02243 Eigenvalues --- 0.02298 0.02436 0.02452 0.03084 0.04335 Eigenvalues --- 0.04466 0.04753 0.05095 0.05411 0.05523 Eigenvalues --- 0.05627 0.05971 0.06350 0.06615 0.06710 Eigenvalues --- 0.07335 0.08383 0.08443 0.09751 0.12834 Eigenvalues --- 0.15740 0.15874 0.15929 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16079 0.16583 0.17643 0.18184 Eigenvalues --- 0.18890 0.19164 0.20916 0.21965 0.22165 Eigenvalues --- 0.22578 0.22854 0.23045 0.23604 0.23686 Eigenvalues --- 0.24095 0.24403 0.24583 0.24771 0.24968 Eigenvalues --- 0.25012 0.25176 0.25237 0.25777 0.26638 Eigenvalues --- 0.26767 0.28264 0.28836 0.29029 0.29842 Eigenvalues --- 0.31493 0.32254 0.33960 0.34435 0.34480 Eigenvalues --- 0.34565 0.34787 0.34929 0.35221 0.35344 Eigenvalues --- 0.35384 0.35397 0.35451 0.35480 0.35556 Eigenvalues --- 0.35685 0.35832 0.35919 0.36039 0.36949 Eigenvalues --- 0.38220 0.39393 0.40940 0.41191 0.41873 Eigenvalues --- 0.42422 0.43424 0.44801 0.45134 0.45871 Eigenvalues --- 0.46033 0.46230 0.46335 0.46761 0.47360 Eigenvalues --- 0.47565 0.48291 0.48908 0.49744 0.50911 Eigenvalues --- 0.51776 0.52810 0.54192 0.55555 0.58444 Eigenvalues --- 0.62609 0.66845 1.27313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.06944588D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40309 -0.03977 -0.32497 -0.22886 0.19050 Iteration 1 RMS(Cart)= 0.00048065 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 3.31193 -0.00001 -0.00001 -0.00001 -0.00001 3.31191 R2 3.26279 0.00000 0.00001 -0.00001 0.00000 3.26279 R3 2.57734 0.00000 0.00001 0.00000 0.00000 2.57735 R4 2.55711 0.00000 0.00000 0.00000 0.00000 2.55711 R5 2.67224 0.00000 0.00000 0.00001 0.00001 2.67224 R6 1.84926 -0.00001 0.00001 -0.00001 0.00000 1.84926 R7 2.57360 -0.00001 0.00000 -0.00001 -0.00001 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74888 0.00000 -0.00001 0.00000 -0.00001 2.74887 R10 2.50398 0.00000 0.00001 0.00000 0.00001 2.50399 R11 2.57696 0.00000 -0.00001 0.00000 -0.00001 2.57694 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46827 0.00001 0.00000 0.00000 0.00000 2.46827 R14 2.61993 0.00000 0.00001 0.00000 0.00001 2.61994 R15 2.20023 0.00001 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97900 0.00001 -0.00001 0.00000 -0.00001 2.97899 R22 2.89495 0.00000 0.00001 0.00000 0.00001 2.89496 R23 2.91592 0.00000 0.00001 -0.00001 0.00001 2.91593 R24 2.85524 0.00000 0.00001 0.00000 0.00000 2.85525 R25 2.06440 0.00000 0.00000 0.00000 -0.00001 2.06440 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06546 0.00000 -0.00001 0.00000 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70582 0.00000 0.00000 0.00000 -0.00001 2.70581 R33 2.65859 0.00000 0.00001 0.00000 0.00001 2.65861 R34 2.65726 0.00000 0.00001 0.00000 0.00000 2.65727 R35 2.62245 0.00000 -0.00001 0.00000 -0.00001 2.62244 R36 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.65762 0.00000 0.00001 0.00000 0.00001 2.65763 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 -0.00001 0.00000 -0.00001 2.04715 R43 2.64482 0.00000 -0.00001 0.00000 -0.00001 2.64482 R44 2.64443 0.00000 0.00001 0.00000 0.00001 2.64444 R45 2.62499 0.00000 0.00001 0.00000 0.00001 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62307 0.00000 -0.00001 0.00000 -0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86051 0.00001 -0.00003 0.00004 0.00001 1.86052 A3 1.90943 0.00000 0.00000 0.00001 0.00001 1.90943 A4 2.11347 -0.00001 0.00002 -0.00002 0.00000 2.11347 A5 2.26015 0.00000 -0.00002 0.00001 -0.00001 2.26014 A6 1.78753 0.00000 0.00001 -0.00002 -0.00001 1.78752 A7 1.78652 0.00000 0.00001 -0.00002 0.00000 1.78652 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01074 0.00000 -0.00001 0.00002 0.00001 2.01075 A10 2.12187 0.00000 -0.00001 -0.00002 -0.00002 2.12185 A11 2.15054 0.00000 0.00002 -0.00001 0.00001 2.15056 A12 1.93056 0.00000 -0.00001 0.00000 0.00000 1.93055 A13 2.14594 0.00000 0.00002 0.00000 0.00002 2.14596 A14 2.20663 0.00000 -0.00002 0.00000 -0.00001 2.20662 A15 1.97780 -0.00001 0.00000 -0.00002 -0.00002 1.97778 A16 1.89230 0.00000 0.00001 0.00002 0.00003 1.89233 A17 1.85844 0.00000 0.00001 -0.00002 -0.00001 1.85843 A18 1.92536 0.00000 0.00002 0.00002 0.00004 1.92540 A19 1.91182 0.00000 -0.00003 0.00000 -0.00003 1.91179 A20 1.89547 0.00000 -0.00001 0.00000 -0.00001 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-0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003083 0.000006 NO RMS Displacement 0.000481 0.000004 NO Predicted change in Energy=-6.107242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977388 7.981285 6.709423 2 9 0 -1.989835 10.824881 2.785703 3 9 0 2.388360 9.336342 -0.083434 4 8 0 1.104645 8.426671 4.470696 5 7 0 1.121010 11.247321 5.075376 6 7 0 2.166199 10.972839 5.904215 7 7 0 2.660272 12.732539 4.557437 8 7 0 -0.490583 7.369529 6.505397 9 7 0 3.756917 4.162384 12.007969 10 6 0 3.057027 11.888430 5.552240 11 6 0 1.438412 12.295665 4.285002 12 6 0 -0.094843 10.449525 5.110057 13 6 0 -0.041557 9.199624 4.173349 14 6 0 -1.346471 8.339786 4.380600 15 6 0 -1.372111 7.107251 3.452602 16 6 0 -1.471323 7.890419 5.817750 17 6 0 -2.190559 7.270161 8.071894 18 6 0 -0.870344 7.017028 7.791347 19 6 0 2.973794 4.647456 11.295898 20 6 0 0.117777 6.414425 8.703595 21 6 0 -0.127967 6.321674 10.085731 22 6 0 0.801140 5.741600 10.937839 23 6 0 2.010372 5.243731 10.420412 24 6 0 2.271011 5.336916 9.042703 25 6 0 1.332140 5.916406 8.199015 26 6 0 0.080848 9.646594 2.713177 27 6 0 1.194260 9.282066 1.947509 28 6 0 1.298626 9.705655 0.628705 29 6 0 0.330861 10.490564 0.015579 30 6 0 -0.784485 10.861810 0.765770 31 6 0 -0.886245 10.438286 2.083720 32 1 0 4.023024 11.953510 6.034431 33 1 0 0.760400 12.703438 3.549115 34 1 0 0.928344 7.982238 5.324526 35 1 0 -2.204431 8.973763 4.145267 36 1 0 -2.741184 7.065454 8.977915 37 1 0 -1.045562 6.719541 10.504836 38 1 0 0.601186 5.678489 12.001637 39 1 0 3.202557 4.953421 8.641326 40 1 0 1.531936 5.979703 7.136178 41 1 0 1.970779 8.669980 2.386181 42 1 0 0.448197 10.800493 -1.016267 43 1 0 -1.573524 11.472957 0.342765 44 1 0 -0.934945 11.089812 4.839566 45 1 0 -0.222902 10.125737 6.143074 46 1 0 -0.493265 6.482248 3.625525 47 1 0 -2.267625 6.510076 3.642518 48 1 0 -1.382306 7.413287 2.404089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945389 0.000000 3 F 8.761868 5.442085 0.000000 4 O 4.676886 4.262209 4.818249 0.000000 5 N 5.489442 3.885668 5.645470 2.884783 0.000000 6 N 6.004519 5.198041 6.211232 3.108833 1.361887 7 N 7.680409 5.329325 5.757236 4.579083 2.200787 8 N 2.569060 5.293708 7.454486 2.793262 4.436155 9 N 9.381335 12.746145 13.222889 9.056995 10.256958 10 C 7.281416 5.852835 6.222627 4.118896 2.094417 11 C 6.632570 4.020445 5.361270 3.887801 1.350726 12 C 4.118161 3.022335 5.863260 2.437107 1.454640 13 C 4.066341 2.891853 4.903405 1.414090 2.521563 14 C 2.865629 3.022137 5.905056 2.454310 3.876201 15 C 3.734666 3.827154 5.622592 2.985248 5.097963 16 C 1.752590 4.251262 7.198042 2.955965 4.305822 17 C 1.726594 6.373393 9.578360 5.016424 5.980252 18 C 2.557340 6.388229 8.832357 4.112711 5.407159 19 C 8.219900 11.628483 12.321428 8.022442 9.256670 20 C 4.001478 7.675650 9.534413 4.789622 6.125956 21 C 4.719425 8.777006 10.901011 6.122006 7.136218 22 C 6.096964 10.004330 11.700850 7.008970 8.048836 23 C 6.792893 10.268382 11.279322 6.808125 8.087241 24 C 6.323178 9.350006 9.964715 5.640057 7.210761 25 C 5.005461 8.026991 9.022777 4.500393 6.182261 26 C 5.300570 2.383558 3.638942 2.371760 3.037145 27 C 6.463010 3.636112 2.356597 2.665747 3.694746 28 C 7.631047 4.088922 1.353165 4.053927 4.709689 29 C 7.877090 3.629186 2.361215 4.970560 5.176733 30 C 6.959401 2.352523 3.621484 4.819252 4.727815 31 C 5.639757 1.363873 4.078465 3.702417 3.692373 32 H 8.077126 6.926941 6.852004 4.837437 3.136906 33 H 6.801275 3.416953 5.213732 4.388457 2.140044 34 H 4.143994 4.800210 5.762922 0.978585 3.280238 35 H 2.856111 2.306752 6.253568 3.369748 4.134335 36 H 2.457763 7.282947 10.657261 6.079337 6.901766 37 H 4.441747 8.793775 11.434637 6.629369 7.394178 38 H 6.790920 10.868863 12.752365 8.032499 8.902539 39 H 7.147863 9.783829 9.797670 5.818836 7.527418 40 H 4.952016 7.403057 8.007701 3.643490 5.671294 41 H 6.606746 4.526553 2.591796 2.270373 3.820545 42 H 8.908920 4.516589 2.603489 6.014377 6.144953 43 H 7.395738 2.561497 4.521426 5.787250 5.450599 44 H 4.163037 2.324077 6.193136 3.374657 2.075419 45 H 3.536470 3.857822 6.797885 2.728746 2.050373 46 H 4.234195 4.669420 5.495998 2.654885 5.235826 47 H 3.474785 4.407817 6.599144 3.966286 5.998119 48 H 4.626317 3.486215 4.909565 3.388619 5.301149 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517052 6.518000 0.000000 9 N 9.282698 11.408795 7.655411 0.000000 10 C 1.325054 1.363660 5.823617 10.092475 0.000000 11 C 2.213909 1.325905 5.737420 11.452944 2.095626 12 C 2.452928 3.620525 3.404404 10.096800 3.492886 13 C 3.318791 4.464179 2.998220 10.058998 4.328076 14 C 4.646851 5.948239 2.487711 10.083253 5.775501 15 C 5.785569 7.008897 3.188329 10.400647 6.847292 16 C 4.768685 6.488805 1.306153 8.919167 6.046531 17 C 6.114736 8.106760 2.313807 7.779680 7.430627 18 C 5.332007 7.455903 1.386413 6.880438 6.645931 19 C 8.350625 10.529660 6.508494 1.164310 9.242740 20 C 5.728150 7.973298 2.472731 5.406839 6.966704 21 C 6.661952 8.912660 3.748104 4.842504 7.854012 22 C 7.386922 9.645680 4.895431 3.517914 8.478043 23 C 7.296780 9.533053 5.108927 2.596163 8.303409 24 C 6.451722 8.658197 4.265658 3.518556 7.464816 25 C 5.615093 7.841217 2.881358 4.843993 6.756161 26 C 4.036129 4.424679 4.460100 11.401017 4.684416 27 C 4.411224 4.568006 5.222149 11.575457 4.822564 28 C 5.494492 5.143058 6.572235 12.894134 5.665481 29 C 6.186848 5.575041 7.247991 13.985748 6.327767 30 C 5.926422 5.453688 6.725008 13.852569 6.222657 31 C 4.919283 4.894963 5.396763 12.626821 5.448206 32 H 2.103918 2.155340 6.450375 9.821181 1.081616 33 H 3.243106 2.151063 6.225364 12.388741 3.154559 34 H 3.288163 5.114035 1.945051 8.201250 4.454377 35 H 5.117872 6.161463 3.328822 10.977664 6.177200 36 H 6.985535 8.990674 3.357232 7.735266 8.283453 37 H 7.040715 9.233684 4.089743 5.644666 8.250870 38 H 8.225446 10.460190 5.853224 3.501035 9.283816 39 H 6.693221 8.802665 4.902964 3.502475 7.593285 40 H 5.181837 7.315999 2.533789 5.655752 6.304587 41 H 4.209265 4.657696 4.971663 10.774392 4.643520 42 H 7.132623 6.300179 8.320353 14.988090 7.150867 43 H 6.720519 6.105329 7.482575 14.762623 6.982353 44 H 3.280892 3.962794 4.100361 11.017659 4.132981 45 H 2.546064 4.197899 2.792779 9.262695 3.770160 46 H 5.694785 7.062535 3.013460 9.680453 6.748600 47 H 6.685082 7.990013 3.477444 10.572962 7.805489 48 H 6.124800 7.019529 4.197358 11.367255 7.045951 11 12 13 14 15 11 C 0.000000 12 C 2.537679 0.000000 13 C 3.433401 1.562855 0.000000 14 C 4.838770 2.559234 1.576412 0.000000 15 C 5.959158 3.943268 2.582222 1.543042 0.000000 16 C 5.497460 2.990744 2.542106 1.510933 2.493415 17 C 7.263998 4.824196 4.851772 3.934747 4.694066 18 C 6.744539 4.424111 4.305871 3.689116 4.368594 19 C 10.488335 9.019156 8.974703 8.950941 9.298106 20 C 7.473756 5.407473 5.320325 4.953718 5.502064 21 C 8.472932 6.465106 6.576194 6.173010 6.794367 22 C 9.360669 7.545223 7.643716 7.372936 7.913077 23 C 9.364837 7.728654 7.673676 7.571874 7.966447 24 C 8.470722 6.870353 6.631673 6.621073 6.903307 25 C 7.485034 5.668078 5.373318 5.256236 5.591021 26 C 3.366184 2.533890 1.531949 2.554464 3.017631 27 C 3.821683 3.609218 2.547234 3.641859 3.685293 28 C 4.482878 4.751590 3.823174 4.789452 4.675354 29 C 4.765819 5.112398 4.369471 5.147106 5.114690 30 C 4.402522 4.417965 3.863470 4.443358 4.654147 31 C 3.701287 3.128124 2.571834 3.145023 3.633964 32 H 3.139712 4.480320 5.250555 6.680242 7.698022 33 H 1.080512 2.871951 3.648221 4.916476 5.989510 34 H 4.466142 2.679629 1.935961 2.488698 3.092215 35 H 4.932024 2.749374 2.174817 1.092431 2.157871 36 H 8.176036 5.780605 5.909867 4.970358 5.692556 37 H 8.714908 6.627239 6.873614 6.342083 7.070429 38 H 10.199727 8.410774 8.607764 8.303980 8.889391 39 H 8.717701 7.317778 6.965439 7.093300 7.244959 40 H 6.930320 5.170192 4.649960 4.631245 4.824270 41 H 4.127290 3.853969 2.742989 3.884699 3.841132 42 H 5.596384 6.160350 5.452959 6.196942 6.076541 43 H 5.028900 5.095192 4.710450 5.115899 5.363864 44 H 2.719273 1.090369 2.194265 2.818270 4.239761 45 H 3.304691 1.090121 2.184122 2.749244 4.203639 46 H 6.161339 4.254628 2.808609 2.179115 1.092200 47 H 6.900764 4.732221 3.531407 2.177413 1.092993 48 H 5.944064 4.265977 2.849366 2.183181 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446056 0.000000 18 C 2.240329 1.373226 0.000000 19 C 7.764405 6.628977 5.716131 0.000000 20 C 3.609973 2.541603 1.473673 4.242529 0.000000 21 C 4.741438 3.034708 2.509749 3.726719 1.406873 22 C 5.999735 4.415926 3.784308 2.458818 2.431362 23 C 6.349146 5.222047 4.284284 1.431853 2.810676 24 C 5.561094 4.958378 3.775815 2.458892 2.431550 25 C 4.174512 3.776006 2.495696 3.727728 1.406165 26 C 3.889956 6.286698 5.797171 10.345223 6.806864 27 C 4.901099 7.280992 6.598744 10.584835 7.418010 28 C 6.155801 8.573629 7.952143 11.923950 8.799458 29 C 6.608616 9.035086 8.600635 12.975848 9.599060 30 C 5.901136 8.261746 8.009273 12.791656 9.143434 31 C 4.558171 6.899020 6.654492 11.545469 7.811675 32 H 6.836922 8.043235 7.169425 9.064345 7.284014 33 H 5.769960 7.660561 7.279499 11.393446 8.156796 34 H 2.451551 4.216947 3.201892 7.138762 3.812239 35 H 2.123271 4.280286 4.347700 9.831708 5.720246 36 H 3.504249 1.079800 2.215927 6.624254 2.944953 37 H 4.849846 2.744706 2.735366 4.590702 2.165854 38 H 6.886828 5.076430 4.656569 2.681486 3.413556 39 H 6.200298 5.897223 4.644294 2.681921 3.413836 40 H 3.795873 4.049422 2.697451 4.599686 2.155372 41 H 4.922545 7.183563 6.326141 9.826994 6.959230 42 H 7.671824 10.100543 9.676116 13.993854 10.668763 43 H 6.543736 8.819505 8.708107 13.683446 9.917295 44 H 3.388312 5.158900 5.030383 9.923025 6.156151 45 H 2.580899 3.968165 3.577717 8.172028 4.521744 46 H 2.783055 4.824087 4.216901 8.615196 5.115151 47 H 2.696494 4.494780 4.407060 9.461293 5.595874 48 H 3.447993 5.726934 5.426018 10.280550 6.552233 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417946 1.406360 0.000000 24 C 2.795129 2.432248 1.405239 0.000000 25 C 2.419887 2.795296 2.418077 1.388920 0.000000 26 C 8.090318 9.133064 9.083487 7.964486 6.750885 27 C 8.760300 9.670340 9.421479 8.189345 7.101267 28 C 10.145040 11.056196 10.783918 9.530309 8.465762 29 C 10.908627 11.919295 11.773299 10.574178 9.428367 30 C 10.387759 11.497902 11.514606 10.410001 9.175524 31 C 9.030707 10.163737 10.240812 9.188019 7.922465 32 H 8.084636 8.544693 8.264910 7.476534 6.955063 33 H 9.178424 10.151950 10.218825 9.312739 8.246954 34 H 5.151926 6.045322 5.885428 4.756608 3.562779 35 H 6.828938 8.100578 8.429422 7.565786 6.187700 36 H 2.934173 4.259336 5.289306 5.302276 4.303366 37 H 1.084402 2.134049 3.394683 3.879322 3.408123 38 H 2.148499 1.084265 2.162196 3.414715 3.879541 39 H 3.879537 3.414968 2.161188 1.084413 2.149754 40 H 3.401777 3.878580 3.399522 2.143419 1.083304 41 H 8.318796 9.114512 8.734393 7.450420 6.463673 42 H 11.985248 12.985285 12.810763 11.591213 10.466952 43 H 11.115338 12.277747 12.377663 11.319027 10.051806 44 H 7.135027 8.294956 8.602174 7.812831 6.571887 45 H 5.479458 6.577165 6.864191 6.128643 4.935941 46 H 6.472518 7.462840 7.346606 6.188605 4.956722 47 H 6.791806 7.951704 8.114477 7.151051 5.837159 48 H 7.859556 8.965872 8.970991 7.856796 6.571913 26 27 28 29 30 26 C 0.000000 27 C 1.399576 0.000000 28 C 2.414849 1.389088 0.000000 29 C 2.837575 2.436859 1.388731 0.000000 30 C 2.453150 2.794195 2.386384 1.394492 0.000000 31 C 1.399379 2.384093 2.725340 2.400268 1.388063 32 H 5.647419 5.642823 6.457327 7.211024 7.215451 33 H 3.241124 3.802521 4.219620 4.191324 3.677673 34 H 3.210526 3.628293 5.015776 5.902000 5.657559 35 H 2.779584 4.059100 5.017299 5.077669 4.123345 36 H 7.339829 8.356297 9.643653 10.074340 9.256367 37 H 8.399190 9.209299 10.580646 11.231192 10.586594 38 H 10.113956 10.696868 12.085035 12.918775 12.451169 39 H 8.180091 8.220560 9.508459 10.644722 10.622144 40 H 5.925764 6.159700 7.502290 8.514305 8.353614 41 H 2.152334 1.081695 2.147820 3.409342 3.875736 42 H 3.921120 3.412654 2.151240 1.083757 2.167699 43 H 3.419269 3.877607 3.384429 2.167678 1.083982 44 H 2.763375 4.020628 4.963474 5.023168 4.082945 45 H 3.476498 4.508092 5.735833 6.163275 5.456425 46 H 3.342913 3.674569 4.752068 5.456876 5.238661 47 H 4.027002 4.747803 5.657998 5.979223 5.423373 48 H 2.687752 3.215507 3.948966 4.255532 3.864426 31 32 33 34 35 31 C 0.000000 32 H 6.481122 0.000000 33 H 3.160655 4.169400 0.000000 34 H 4.452834 5.084487 5.046783 0.000000 35 H 2.851740 7.157446 4.801677 3.491139 0.000000 36 H 7.895994 8.849390 8.574371 5.258629 5.223431 37 H 9.207043 8.548071 9.351501 5.685624 6.846066 38 H 11.101045 9.310876 10.991832 7.070934 8.969552 39 H 9.476510 7.514673 9.589448 5.034575 8.100199 40 H 7.159183 6.565496 7.659693 2.767048 5.645386 41 H 3.373570 5.320057 4.368777 3.192732 4.540821 42 H 3.394385 7.988816 4.955945 6.955485 6.083980 43 H 2.138649 7.996708 4.152345 6.577416 4.593804 44 H 2.832233 5.172536 2.672686 3.655687 2.563456 45 H 4.125054 4.623899 3.786825 2.567095 3.040515 46 H 4.264016 7.492290 6.346710 2.675360 3.066899 47 H 4.446223 8.655894 6.894592 3.900082 2.515255 48 H 3.082098 7.937922 5.821338 3.767196 2.478442 36 37 38 39 40 36 H 0.000000 37 H 2.307873 0.000000 38 H 4.715719 2.456823 0.000000 39 H 6.316806 4.963705 4.310980 0.000000 40 H 4.778118 4.305661 4.962834 2.471781 0.000000 41 H 8.260029 8.877787 10.162766 7.379495 5.476555 42 H 11.135814 12.313461 13.990146 11.620838 9.532936 43 H 9.765006 11.231269 13.199793 11.583670 9.272011 44 H 6.048462 7.155892 9.106996 8.320312 6.121531 45 H 4.872720 5.594990 7.401345 6.687892 4.610349 46 H 5.834497 6.905524 8.485465 6.415191 4.083953 47 H 5.385088 6.973431 8.876739 7.571932 5.188798 48 H 6.721810 8.137370 9.952723 8.122502 5.739394 41 42 43 44 45 41 H 0.000000 42 H 4.293483 0.000000 43 H 4.959265 2.527159 0.000000 44 H 4.507540 6.023916 4.558048 0.000000 45 H 4.587561 7.222315 6.105961 1.770756 0.000000 46 H 3.520463 6.409355 6.070473 4.785250 4.436909 47 H 4.920127 6.891128 6.000028 4.917616 4.848369 48 H 3.580891 5.150023 4.557032 4.432664 4.762521 46 47 48 46 H 0.000000 47 H 1.774660 0.000000 48 H 1.774580 1.770110 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): 0.2268691 0.0712164 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0272018461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000925 0.000026 0.000099 Rot= 1.000000 0.000002 -0.000012 0.000021 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3697 3507. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409099 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 0.000004420 0.000003587 0.000001423 2 9 0.000000608 0.000001747 -0.000000729 3 9 -0.000004090 0.000000139 0.000001242 4 8 -0.000003374 -0.000001326 0.000010131 5 7 -0.000000748 0.000007781 -0.000004269 6 7 0.000002594 -0.000001573 -0.000003980 7 7 0.000003463 0.000001296 -0.000006338 8 7 0.000006660 -0.000005643 0.000007857 9 7 0.000005022 -0.000006821 0.000001762 10 6 0.000001568 -0.000007226 0.000010613 11 6 0.000009150 0.000001379 -0.000002380 12 6 -0.000002519 -0.000003191 0.000005571 13 6 0.000005555 0.000003697 -0.000006431 14 6 -0.000013892 -0.000010399 -0.000000355 15 6 0.000005062 0.000003050 0.000000822 16 6 -0.000009548 0.000009719 -0.000002236 17 6 -0.000000982 0.000001238 -0.000000811 18 6 0.000002739 0.000002978 -0.000005877 19 6 -0.000006449 0.000002005 -0.000006570 20 6 -0.000000407 -0.000001004 0.000001328 21 6 -0.000001738 0.000001691 -0.000002769 22 6 0.000004527 -0.000003838 0.000004763 23 6 -0.000001364 -0.000002148 -0.000000871 24 6 0.000004933 -0.000004869 -0.000001355 25 6 -0.000002269 0.000000118 -0.000000389 26 6 -0.000006150 0.000001383 0.000001974 27 6 -0.000003296 0.000003223 -0.000000794 28 6 0.000007063 -0.000002911 -0.000002211 29 6 -0.000006946 0.000001418 0.000003094 30 6 -0.000000476 0.000003067 -0.000002835 31 6 0.000001978 0.000000483 0.000006597 32 1 0.000002633 -0.000002455 -0.000002114 33 1 -0.000000779 -0.000002675 0.000002595 34 1 0.000003751 0.000000843 -0.000008304 35 1 0.000000742 0.000000114 0.000002577 36 1 -0.000000104 0.000002415 -0.000000321 37 1 0.000001938 -0.000000764 -0.000000269 38 1 0.000001171 -0.000001132 -0.000002452 39 1 -0.000003002 -0.000001877 -0.000001163 40 1 -0.000002484 -0.000000890 -0.000000807 41 1 -0.000000465 -0.000002720 -0.000001620 42 1 -0.000001238 0.000000945 -0.000000355 43 1 0.000001229 0.000001663 0.000000782 44 1 0.000003183 -0.000000269 0.000002292 45 1 0.000003496 0.000001504 0.000000144 46 1 -0.000004826 0.000000400 -0.000001600 47 1 -0.000002999 0.000003001 0.000001172 48 1 -0.000003343 0.000002852 0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013892 RMS 0.000003983 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 0.000010172 RMS 0.000002070 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= -8.24D-09 DEPred=-6.11D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.13D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00075 0.00212 0.00231 0.00403 0.00445 Eigenvalues --- 0.00800 0.00915 0.01236 0.01528 0.01574 Eigenvalues --- 0.01739 0.01814 0.01941 0.02005 0.02025 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02139 0.02162 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02241 0.02264 Eigenvalues --- 0.02338 0.02439 0.02480 0.03095 0.04345 Eigenvalues --- 0.04480 0.04768 0.05094 0.05416 0.05519 Eigenvalues --- 0.05625 0.06012 0.06586 0.06626 0.06748 Eigenvalues --- 0.07349 0.08373 0.08387 0.09754 0.12902 Eigenvalues --- 0.15747 0.15918 0.15946 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16041 0.16108 0.16674 0.17611 0.18203 Eigenvalues --- 0.18898 0.19085 0.21473 0.21963 0.22121 Eigenvalues --- 0.22506 0.22874 0.23014 0.23643 0.23715 Eigenvalues --- 0.24045 0.24478 0.24700 0.24818 0.24977 Eigenvalues --- 0.25013 0.25231 0.25621 0.25778 0.26712 Eigenvalues --- 0.26847 0.28281 0.28863 0.29139 0.30481 Eigenvalues --- 0.31398 0.32334 0.34014 0.34468 0.34508 Eigenvalues --- 0.34613 0.34826 0.34930 0.35189 0.35349 Eigenvalues --- 0.35387 0.35404 0.35451 0.35485 0.35613 Eigenvalues --- 0.35658 0.35841 0.35935 0.36112 0.37127 Eigenvalues --- 0.38166 0.38748 0.40644 0.41194 0.41872 Eigenvalues --- 0.42423 0.43397 0.44794 0.45155 0.45842 Eigenvalues --- 0.46054 0.46241 0.46540 0.46743 0.47359 Eigenvalues --- 0.47462 0.48429 0.49474 0.49874 0.50849 Eigenvalues --- 0.51797 0.52900 0.54224 0.56245 0.59372 Eigenvalues --- 0.62767 0.66133 1.26497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.75237180D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43261 -0.17580 -0.43137 0.02413 0.15043 Iteration 1 RMS(Cart)= 0.00036709 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31191 -0.00001 -0.00001 -0.00001 -0.00002 3.31189 R2 3.26279 0.00000 0.00000 -0.00001 -0.00001 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55711 0.00000 0.00000 -0.00001 -0.00001 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67225 R6 1.84926 -0.00001 0.00000 -0.00001 -0.00001 1.84925 R7 2.57359 0.00000 -0.00001 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74887 0.00000 0.00000 0.00001 0.00001 2.74888 R10 2.50399 0.00000 0.00001 0.00000 0.00000 2.50399 R11 2.57694 0.00001 -0.00001 0.00001 0.00000 2.57694 R12 2.50560 0.00000 0.00000 0.00000 0.00001 2.50560 R13 2.46827 0.00001 0.00001 0.00000 0.00001 2.46828 R14 2.61994 0.00000 0.00001 0.00000 0.00000 2.61994 R15 2.20023 0.00001 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00001 2.95337 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97899 0.00001 0.00000 0.00002 0.00002 2.97900 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89497 R23 2.91593 0.00000 0.00000 0.00000 0.00000 2.91592 R24 2.85525 0.00000 0.00001 -0.00001 -0.00001 2.85524 R25 2.06440 0.00000 -0.00001 0.00000 -0.00001 2.06439 R26 2.06396 0.00000 0.00000 0.00000 -0.00001 2.06395 R27 2.06546 0.00000 -0.00001 0.00000 0.00000 2.06545 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59502 0.00000 0.00000 0.00001 0.00000 2.59503 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00001 0.00001 2.78485 R32 2.70581 0.00000 -0.00001 0.00000 -0.00001 2.70580 R33 2.65861 0.00000 0.00001 0.00000 0.00001 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.65763 0.00000 0.00001 0.00000 0.00000 2.65764 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 -0.00001 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64481 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00001 -0.00001 0.00000 1.55931 A2 1.86052 0.00001 0.00000 0.00003 0.00002 1.86054 A3 1.90943 0.00000 0.00001 -0.00001 0.00000 1.90943 A4 2.11347 -0.00001 -0.00001 -0.00002 -0.00003 2.11344 A5 2.26014 0.00001 0.00000 0.00002 0.00003 2.26017 A6 1.78752 0.00000 0.00000 0.00002 0.00001 1.78753 A7 1.78652 0.00000 0.00000 0.00001 0.00001 1.78653 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 -0.00002 -0.00001 2.01074 A10 2.12185 0.00000 -0.00001 0.00001 0.00000 2.12185 A11 2.15056 0.00000 0.00001 0.00000 0.00001 2.15057 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14596 0.00000 0.00001 -0.00002 -0.00001 2.14595 A14 2.20662 0.00000 0.00000 0.00001 0.00001 2.20663 A15 1.97778 0.00000 -0.00002 0.00000 -0.00001 1.97776 A16 1.89233 0.00000 0.00003 0.00001 0.00004 1.89237 A17 1.85843 0.00000 -0.00001 -0.00001 -0.00003 1.85840 A18 1.92540 0.00000 0.00003 0.00000 0.00003 1.92543 A19 1.91179 0.00000 -0.00002 0.00000 -0.00002 1.91177 A20 1.89545 0.00000 -0.00001 0.00000 -0.00001 1.89545 A21 1.91639 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-3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D105 -0.00841 0.00000 0.00002 -0.00002 -0.00001 -0.00842 D106 3.13096 0.00000 0.00000 0.00000 0.00000 3.13096 D107 -3.13855 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D108 0.00082 0.00000 -0.00001 0.00002 0.00000 0.00082 D109 3.14081 0.00000 -0.00001 0.00001 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D111 -0.00150 0.00000 -0.00001 -0.00001 -0.00001 -0.00152 D112 3.13997 0.00000 0.00000 -0.00002 -0.00002 3.13995 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00084 0.00000 -0.00001 0.00002 0.00001 0.00085 D116 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14084 D117 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D121 3.13852 0.00000 -0.00001 0.00002 0.00001 3.13853 D122 -0.00089 0.00000 0.00001 -0.00001 0.00000 -0.00089 D123 -0.00360 0.00000 -0.00001 0.00001 0.00001 -0.00360 D124 3.14018 0.00000 0.00001 -0.00001 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002070 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-3.653969D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977200 7.981927 6.709701 2 9 0 -1.989931 10.824774 2.785531 3 9 0 2.388365 9.336175 -0.083421 4 8 0 1.104702 8.426953 4.470818 5 7 0 1.120936 11.247547 5.075280 6 7 0 2.165933 10.973283 5.904433 7 7 0 2.660374 12.732548 4.557232 8 7 0 -0.490559 7.369575 6.505470 9 7 0 3.756823 4.161779 12.007746 10 6 0 3.056868 11.888749 5.552403 11 6 0 1.438568 12.295614 4.284631 12 6 0 -0.094931 10.449764 5.109948 13 6 0 -0.041565 9.199770 4.173362 14 6 0 -1.346424 8.339850 4.380688 15 6 0 -1.371970 7.107218 3.452820 16 6 0 -1.471256 7.890648 5.817887 17 6 0 -2.190406 7.270695 8.072131 18 6 0 -0.870276 7.017225 7.791474 19 6 0 2.973716 4.646973 11.295738 20 6 0 0.117792 6.414417 8.703651 21 6 0 -0.128128 6.321136 10.085724 22 6 0 0.800948 5.740911 10.937759 23 6 0 2.010326 5.243397 10.420324 24 6 0 2.271131 5.337076 9.042681 25 6 0 1.332288 5.916722 8.199067 26 6 0 0.080818 9.646595 2.713142 27 6 0 1.194253 9.282048 1.947518 28 6 0 1.298608 9.705505 0.628669 29 6 0 0.330798 10.490293 0.015458 30 6 0 -0.784570 10.861561 0.765602 31 6 0 -0.886313 10.438171 2.083597 32 1 0 4.022751 11.953947 6.034805 33 1 0 0.760736 12.703172 3.548464 34 1 0 0.928369 7.982438 5.324593 35 1 0 -2.204427 8.973736 4.145283 36 1 0 -2.741000 7.066220 8.978221 37 1 0 -1.045853 6.718670 10.504850 38 1 0 0.600849 5.677394 12.001503 39 1 0 3.202780 4.953848 8.641293 40 1 0 1.532216 5.980393 7.136280 41 1 0 1.970797 8.670039 2.386253 42 1 0 0.448121 10.800118 -1.016421 43 1 0 -1.573637 11.472619 0.342523 44 1 0 -0.935036 11.090012 4.839383 45 1 0 -0.223020 10.126057 6.142984 46 1 0 -0.493098 6.482275 3.625813 47 1 0 -2.267456 6.510020 3.642787 48 1 0 -1.382173 7.413150 2.404279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945259 0.000000 3 F 8.761836 5.442085 0.000000 4 O 4.676812 4.262217 4.818253 0.000000 5 N 5.489110 3.885767 5.645521 2.884682 0.000000 6 N 6.004039 5.198154 6.211601 3.108900 1.361885 7 N 7.680088 5.329527 5.757169 4.578835 2.200788 8 N 2.569060 5.293813 7.454475 2.793333 4.436330 9 N 9.381357 12.746369 13.222835 9.057081 10.257440 10 C 7.280974 5.853017 6.222944 4.118837 2.094426 11 C 6.632335 4.020606 5.360995 3.887502 1.350726 12 C 4.117877 3.022345 5.863268 2.437083 1.454645 13 C 4.066215 2.891858 4.903404 1.414092 2.521558 14 C 2.865631 3.022163 5.905047 2.454328 3.876212 15 C 3.734856 3.827189 5.622577 2.985284 5.097968 16 C 1.752578 4.251270 7.198031 2.955973 4.305774 17 C 1.726590 6.373367 9.578329 5.016386 5.980088 18 C 2.557344 6.388311 8.832340 4.112740 5.407241 19 C 8.219918 11.628699 12.321384 8.022531 9.257131 20 C 4.001487 7.675799 9.534401 4.789694 6.126216 21 C 4.719425 8.777350 10.901133 6.122214 7.136822 22 C 6.096968 10.004673 11.700949 7.009166 8.049477 23 C 6.792914 10.268588 11.279291 6.808216 8.087665 24 C 6.323212 9.350048 9.964551 5.640020 7.210886 25 C 5.005494 8.026985 9.022614 4.500322 6.182266 26 C 5.300479 2.383558 3.638941 2.371770 3.037201 27 C 6.462950 3.636110 2.356596 2.665755 3.694788 28 C 7.631003 4.088925 1.353161 4.053937 4.709757 29 C 7.877033 3.629183 2.361217 4.970567 5.176829 30 C 6.959327 2.352522 3.621486 4.819263 4.727924 31 C 5.639662 1.363872 4.078465 3.702427 3.692467 32 H 8.076617 6.927132 6.852491 4.837433 3.136912 33 H 6.801157 3.417106 5.213102 4.388064 2.140037 34 H 4.143910 4.800227 5.762881 0.978580 3.280271 35 H 2.856065 2.306788 6.253561 3.369760 4.134386 36 H 2.457741 7.282872 10.657224 6.079284 6.901521 37 H 4.441742 8.794274 11.434888 6.629680 7.394994 38 H 6.790912 10.869306 12.752540 8.032756 8.903351 39 H 7.147899 9.783760 9.797382 5.818698 7.527361 40 H 4.952064 7.402875 8.007393 3.643228 5.670959 41 H 6.606692 4.526552 2.591793 2.270379 3.820560 42 H 8.908871 4.516586 2.603491 6.014383 6.145055 43 H 7.395666 2.561502 4.521424 5.787262 5.450723 44 H 4.162777 2.324104 6.193136 3.374649 2.075449 45 H 3.536095 3.857807 6.797894 2.728725 2.050354 46 H 4.234393 4.669462 5.495997 2.654951 5.235826 47 H 3.475084 4.407835 6.599125 3.966323 5.998117 48 H 4.626475 3.486244 4.909545 3.388647 5.301170 6 7 8 9 10 6 N 0.000000 7 N 2.270338 0.000000 8 N 4.517179 6.518089 0.000000 9 N 9.283208 11.409225 7.655406 0.000000 10 C 1.325055 1.363660 5.823702 10.092940 0.000000 11 C 2.213905 1.325908 5.737553 11.453387 2.095634 12 C 2.452913 3.620538 3.404639 10.097246 3.492890 13 C 3.318886 4.464118 2.998322 10.059158 4.328124 14 C 4.646871 5.948225 2.487697 10.083224 5.775516 15 C 5.785639 7.008841 3.188163 10.400330 6.847328 16 C 4.768571 6.488729 1.306160 8.919171 6.046421 17 C 6.114389 8.106566 2.313803 7.779714 7.430299 18 C 5.331968 7.455919 1.386414 6.880448 6.645875 19 C 8.351101 10.530060 6.508490 1.164313 9.243167 20 C 5.728330 7.973474 2.472735 5.406844 6.966839 21 C 6.662461 8.913258 3.748173 4.842502 7.854522 22 C 7.387508 9.646324 4.895480 3.517915 8.478629 23 C 7.297197 9.533404 5.108928 2.596161 8.303771 24 C 6.451860 8.658162 4.265610 3.518552 7.464841 25 C 5.615080 7.841062 2.881289 4.843988 6.756043 26 C 4.036352 4.424689 4.460161 11.401135 4.684606 27 C 4.411531 4.567938 5.222171 11.575495 4.822802 28 C 5.494834 5.143054 6.572250 12.894150 5.665791 29 C 6.187166 5.575154 7.248018 13.985804 6.328104 30 C 5.926679 5.453869 6.725064 13.852693 6.222960 31 C 4.919485 4.895102 5.396838 12.626977 5.448438 32 H 2.103918 2.155345 6.450423 9.821640 1.081615 33 H 3.243098 2.151070 6.225502 12.389164 3.154565 34 H 3.288303 5.113925 1.945103 8.201349 4.454400 35 H 5.117894 6.161546 3.328837 10.977693 6.177258 36 H 6.985077 8.990397 3.357232 7.735342 8.283012 37 H 7.041388 9.234555 4.089875 5.644651 8.251592 38 H 8.226190 10.461071 5.853293 3.501042 9.284603 39 H 6.693210 8.802382 4.902880 3.502476 7.593115 40 H 5.181505 7.315451 2.533647 5.655741 6.304118 41 H 4.209584 4.657536 4.971662 10.774387 4.643721 42 H 7.132957 6.300314 8.320372 14.988128 7.151233 43 H 6.720756 6.105575 7.482642 14.762777 6.982664 44 H 3.280848 3.962891 4.100616 11.018138 4.132999 45 H 2.545937 4.197900 2.793056 9.263217 3.770085 46 H 5.694884 7.062423 3.013259 9.680048 6.748627 47 H 6.685110 7.989967 3.477234 10.572545 7.805498 48 H 6.124923 7.019500 4.197218 11.366937 7.046046 11 12 13 14 15 11 C 0.000000 12 C 2.537701 0.000000 13 C 3.433282 1.562858 0.000000 14 C 4.838747 2.559256 1.576420 0.000000 15 C 5.959067 3.943288 2.582234 1.543040 0.000000 16 C 5.497424 2.990740 2.542101 1.510930 2.493424 17 C 7.263912 4.824109 4.851726 3.934737 4.694102 18 C 6.744635 4.424259 4.305926 3.689108 4.368491 19 C 10.488756 9.019589 8.974861 8.950915 9.297804 20 C 7.473999 5.407771 5.320442 4.953709 5.501871 21 C 8.473582 6.465680 6.576477 6.173078 6.794150 22 C 9.361346 7.545812 7.643991 7.372982 7.912817 23 C 9.365223 7.729066 7.673831 7.571856 7.966170 24 C 8.470741 6.870533 6.631684 6.620992 6.903052 25 C 7.484943 5.668164 5.373284 5.256146 5.590810 26 C 3.366060 2.533899 1.531951 2.554469 3.017641 27 C 3.821435 3.609226 2.547233 3.641852 3.685284 28 C 4.482668 4.751603 3.823177 4.789452 4.675352 29 C 4.765729 5.112408 4.369471 5.147107 5.114693 30 C 4.402546 4.417977 3.863474 4.443371 4.654167 31 C 3.701313 3.128134 2.571839 3.145040 3.633990 32 H 3.139721 4.480316 5.250631 6.680257 7.698081 33 H 1.080510 2.871976 3.648015 4.916431 5.989348 34 H 4.466017 2.679723 1.935975 2.488650 3.092103 35 H 4.932109 2.749402 2.174822 1.092427 2.157864 36 H 8.175887 5.780449 5.909793 4.970341 5.692625 37 H 8.715835 6.627993 6.874023 6.342234 7.070251 38 H 10.200624 8.411490 8.608114 8.304058 8.889117 39 H 8.717481 7.317814 6.965345 7.093167 7.244694 40 H 6.929840 5.170001 4.649737 4.631079 4.824096 41 H 4.126972 3.853980 2.742987 3.884681 3.841103 42 H 5.596307 6.160361 5.452959 6.196942 6.076542 43 H 5.029008 5.095208 4.710458 5.115920 5.363893 44 H 2.719415 1.090367 2.194285 2.818338 4.239825 45 H 3.304743 1.090118 2.184112 2.749229 4.203624 46 H 6.161191 4.254663 2.808642 2.179125 1.092198 47 H 6.900701 4.732231 3.531410 2.177402 1.092990 48 H 5.943968 4.265989 2.849367 2.183173 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446045 0.000000 18 C 2.240332 1.373229 0.000000 19 C 7.764409 6.629005 5.716139 0.000000 20 C 3.609981 2.541615 1.473677 4.242532 0.000000 21 C 4.741496 3.034668 2.509762 3.726713 1.406877 22 C 5.999780 4.415909 3.784320 2.458815 2.431368 23 C 6.349156 5.222078 4.284296 1.431849 2.810683 24 C 5.561069 4.958443 3.775826 2.458889 2.431558 25 C 4.174477 3.776073 2.495702 3.727723 1.406167 26 C 3.889952 6.286663 5.797208 10.345339 6.806948 27 C 4.901090 7.280957 6.598752 10.584878 7.418046 28 C 6.155797 8.573602 7.952150 11.923972 8.799484 29 C 6.608611 9.035058 8.600652 12.975906 9.599106 30 C 5.901139 8.261723 8.009316 12.791778 9.143521 31 C 4.558175 6.898993 6.654547 11.545621 7.811782 32 H 6.836780 8.042814 7.169297 9.064753 7.284081 33 H 5.769962 7.660588 7.279652 11.393853 8.157069 34 H 2.451523 4.216906 3.201916 7.138862 3.812317 35 H 2.123258 4.280267 4.347712 9.831737 5.720274 36 H 3.504232 1.079797 2.215937 6.624321 2.944984 37 H 4.849961 2.744604 2.735393 4.590683 2.165862 38 H 6.886888 5.076384 4.656577 2.681486 3.413558 39 H 6.200244 5.897303 4.644298 2.681926 3.413840 40 H 3.795797 4.049519 2.697456 4.599677 2.155371 41 H 4.922529 7.183522 6.326129 9.826995 6.959237 42 H 7.671818 10.100517 9.676129 13.993895 10.668800 43 H 6.543746 8.819491 8.708164 13.683596 9.917399 44 H 3.388352 5.158856 5.030569 9.923488 6.156477 45 H 2.580859 3.968035 3.577890 8.172537 4.522105 46 H 2.783073 4.824127 4.216772 8.614806 5.114903 47 H 2.696504 4.494848 4.406923 9.460893 5.595614 48 H 3.447994 5.726961 5.425925 10.280251 6.552057 21 22 23 24 25 21 C 0.000000 22 C 1.387734 0.000000 23 C 2.417946 1.406362 0.000000 24 C 2.795130 2.432250 1.405238 0.000000 25 C 2.419884 2.795293 2.418075 1.388920 0.000000 26 C 8.090568 9.133306 9.083601 7.964452 6.750815 27 C 8.760484 9.670510 9.421524 8.189250 7.101151 28 C 10.145216 11.056356 10.783945 9.530193 8.465633 29 C 10.908838 11.919494 11.773359 10.574086 9.428256 30 C 10.388024 11.498160 11.514724 10.409961 9.175452 31 C 9.030994 10.164019 10.240958 9.188007 7.922416 32 H 8.085066 8.545220 8.265235 7.476528 6.954905 33 H 9.179119 10.152654 10.219207 9.312738 8.246860 34 H 5.152133 6.045520 5.885530 4.756588 3.562715 35 H 6.829066 8.100689 8.429456 7.565740 6.187638 36 H 2.934079 4.259299 5.289372 5.302410 4.303499 37 H 1.084399 2.134033 3.394673 3.879320 3.408124 38 H 2.148493 1.084263 2.162200 3.414716 3.879536 39 H 3.879537 3.414971 2.161189 1.084411 2.149751 40 H 3.401774 3.878575 3.399515 2.143413 1.083301 41 H 8.318935 9.114636 8.734400 7.450294 6.463533 42 H 11.985448 12.985472 12.810807 11.591106 10.466830 43 H 11.115630 12.278035 12.377806 11.319005 10.051750 44 H 7.135641 8.295584 8.602614 7.813034 6.571999 45 H 5.480111 6.577832 6.864681 6.128896 4.936088 46 H 6.472219 7.462488 7.346246 6.188288 4.956464 47 H 6.791454 7.951305 8.114110 7.150764 5.836939 48 H 7.859371 8.965638 8.970722 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399575 0.000000 28 C 2.414852 1.389089 0.000000 29 C 2.837573 2.436856 1.388732 0.000000 30 C 2.453151 2.794195 2.386388 1.394491 0.000000 31 C 1.399379 2.384091 2.725343 2.400266 1.388064 32 H 5.647668 5.643169 6.457767 7.211473 7.215826 33 H 3.240789 3.801980 4.219066 4.190920 3.677475 34 H 3.210519 3.628266 5.015749 5.901978 5.657553 35 H 2.779588 4.059094 5.017301 5.077673 4.123362 36 H 7.339769 8.356248 9.643613 10.074291 9.256313 37 H 8.399574 9.209610 10.580957 11.231548 10.587009 38 H 10.114279 10.697116 12.085277 12.919064 12.451524 39 H 8.179945 8.220348 9.508220 10.644507 10.621984 40 H 5.925516 6.159415 7.502002 8.514030 8.353373 41 H 2.152333 1.081695 2.147820 3.409339 3.875736 42 H 3.921118 3.412651 2.151239 1.083757 2.167697 43 H 3.419272 3.877605 3.384430 2.167673 1.083980 44 H 2.763387 4.020632 4.963480 5.023171 4.082954 45 H 3.476495 4.508098 5.735843 6.163275 5.456422 46 H 3.342943 3.674582 4.752083 5.456893 5.238693 47 H 4.027001 4.747790 5.657990 5.979216 5.423380 48 H 2.687753 3.215491 3.948958 4.255532 3.864444 31 32 33 34 35 31 C 0.000000 32 H 6.481399 0.000000 33 H 3.160512 4.169410 0.000000 34 H 4.452836 5.084534 5.046590 0.000000 35 H 2.851761 7.157492 4.801778 3.491110 0.000000 36 H 7.895933 8.848836 8.574359 5.258586 5.223391 37 H 9.207478 8.548694 9.352505 5.685924 6.846292 38 H 11.101420 9.311606 10.992770 7.071183 8.969707 39 H 9.476385 7.514487 9.589188 5.034462 8.100092 40 H 7.158958 6.565010 7.659201 2.766772 5.645234 41 H 3.373570 5.320385 4.368197 3.192693 4.540805 42 H 3.394382 7.989311 4.955554 6.955459 6.083985 43 H 2.138652 7.997082 4.152303 6.577417 4.593832 44 H 2.832248 5.172530 2.672901 3.655779 2.563543 45 H 4.125045 4.623792 3.786930 2.567209 3.040498 46 H 4.264054 7.492351 6.346467 2.675240 3.066899 47 H 4.446235 8.655911 6.894489 3.899972 2.515228 48 H 3.082121 7.938058 5.821130 3.767084 2.478431 36 37 38 39 40 36 H 0.000000 37 H 2.307577 0.000000 38 H 4.715616 2.456798 0.000000 39 H 6.316975 4.963701 4.310984 0.000000 40 H 4.778299 4.305666 4.962827 2.471769 0.000000 41 H 8.259982 8.878043 10.162958 7.379253 5.476249 42 H 11.135769 12.313808 13.990425 11.620605 9.532657 43 H 9.764956 11.231718 13.200184 11.583528 9.271785 44 H 6.048337 7.156706 9.107763 8.320370 6.121378 45 H 4.872514 5.595821 7.402135 6.688004 4.610208 46 H 5.834580 6.905257 8.485089 6.414876 4.083768 47 H 5.385208 6.973074 8.876294 7.571672 5.188690 48 H 6.721866 8.137239 9.952484 8.122210 5.739189 41 42 43 44 45 41 H 0.000000 42 H 4.293480 0.000000 43 H 4.959264 2.527151 0.000000 44 H 4.507547 6.023919 4.558064 0.000000 45 H 4.587576 7.222318 6.105960 1.770749 0.000000 46 H 3.520454 6.409368 6.070509 4.785321 4.436917 47 H 4.920097 6.891119 6.000043 4.917674 4.848343 48 H 3.580853 5.150022 4.557059 4.432716 4.762501 46 47 48 46 H 0.000000 47 H 1.774656 0.000000 48 H 1.774578 1.770105 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): 0.2268709 0.0712137 0.0648094 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 3103.0207166460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000791 0.000079 0.000020 Rot= 1.000000 0.000000 -0.000010 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1341 714. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3690 3549. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002398 0.000002906 0.000001630 2 9 0.000000729 0.000001559 -0.000000139 3 9 -0.000002796 -0.000000160 -0.000000044 4 8 -0.000005115 -0.000002532 0.000005199 5 7 0.000001712 0.000004341 -0.000007257 6 7 0.000002634 -0.000000277 0.000002431 7 7 0.000002348 0.000001924 -0.000008363 8 7 0.000002554 -0.000002319 0.000006265 9 7 0.000001974 -0.000005023 -0.000000522 10 6 -0.000003134 -0.000011221 0.000005363 11 6 0.000008789 0.000003951 0.000003825 12 6 -0.000000701 -0.000006337 0.000004739 13 6 0.000005131 0.000005103 -0.000005724 14 6 -0.000010221 -0.000007073 0.000001506 15 6 0.000003742 0.000005149 0.000002287 16 6 -0.000001319 0.000003675 -0.000002347 17 6 -0.000001894 0.000001926 -0.000000489 18 6 0.000003519 0.000001955 -0.000005674 19 6 -0.000001651 -0.000001058 -0.000003254 20 6 -0.000000169 -0.000000981 0.000001504 21 6 -0.000000586 0.000001460 -0.000004457 22 6 0.000005643 -0.000004050 0.000001511 23 6 -0.000002613 -0.000001480 -0.000000241 24 6 0.000001995 -0.000003592 -0.000000576 25 6 -0.000003459 -0.000000126 0.000000167 26 6 -0.000005219 0.000001327 0.000002706 27 6 -0.000001629 0.000001980 -0.000002214 28 6 0.000003262 -0.000002565 0.000000588 29 6 -0.000004468 0.000001531 0.000001441 30 6 0.000000703 0.000001952 -0.000001931 31 6 0.000000761 0.000000486 0.000007144 32 1 0.000002956 -0.000001944 -0.000002276 33 1 -0.000000457 -0.000001471 0.000001038 34 1 0.000002682 0.000000587 -0.000005230 35 1 -0.000000162 0.000002811 0.000001056 36 1 0.000000113 0.000002257 0.000001091 37 1 0.000000871 0.000000188 0.000000051 38 1 0.000001420 -0.000001356 -0.000001314 39 1 -0.000002127 -0.000002296 -0.000001095 40 1 -0.000002354 -0.000000307 -0.000001830 41 1 -0.000000490 -0.000002003 -0.000001400 42 1 -0.000001330 0.000001074 -0.000000415 43 1 0.000000132 0.000002156 0.000000943 44 1 0.000003015 0.000001436 0.000000232 45 1 0.000003039 0.000001768 0.000001810 46 1 -0.000003378 0.000000059 -0.000000872 47 1 -0.000003851 0.000001613 0.000001307 48 1 -0.000003000 0.000002995 0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011221 RMS 0.000003232 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 0.000007179 RMS 0.000001572 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= -4.76D-09 DEPred=-3.65D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.70D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00069 0.00206 0.00232 0.00379 0.00432 Eigenvalues --- 0.00797 0.00917 0.01255 0.01534 0.01574 Eigenvalues --- 0.01739 0.01814 0.01942 0.02001 0.02024 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02135 0.02162 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02238 0.02287 Eigenvalues --- 0.02401 0.02437 0.02630 0.03170 0.04371 Eigenvalues --- 0.04548 0.04792 0.05115 0.05473 0.05514 Eigenvalues --- 0.05602 0.06014 0.06599 0.06634 0.06794 Eigenvalues --- 0.07357 0.08381 0.08440 0.09775 0.12834 Eigenvalues --- 0.15732 0.15859 0.15948 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16144 0.16413 0.17228 0.18170 Eigenvalues --- 0.18974 0.19150 0.21361 0.22020 0.22097 Eigenvalues --- 0.22336 0.22870 0.22996 0.23529 0.23683 Eigenvalues --- 0.24004 0.24390 0.24648 0.24845 0.24984 Eigenvalues --- 0.25006 0.25269 0.25561 0.25781 0.26317 Eigenvalues --- 0.26848 0.28277 0.28827 0.29321 0.30387 Eigenvalues --- 0.31396 0.32133 0.33999 0.34455 0.34483 Eigenvalues --- 0.34628 0.34878 0.34961 0.35182 0.35361 Eigenvalues --- 0.35389 0.35410 0.35462 0.35486 0.35540 Eigenvalues --- 0.35703 0.35877 0.35949 0.36443 0.36864 Eigenvalues --- 0.37639 0.38343 0.40716 0.41233 0.41876 Eigenvalues --- 0.42423 0.43281 0.44794 0.45185 0.45812 Eigenvalues --- 0.46055 0.46228 0.46609 0.46993 0.47308 Eigenvalues --- 0.47432 0.48529 0.49703 0.50453 0.50790 Eigenvalues --- 0.51817 0.52951 0.53945 0.54621 0.59710 Eigenvalues --- 0.63143 0.63485 1.25813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.08529675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19510 0.09498 -0.53877 0.05555 0.19313 Iteration 1 RMS(Cart)= 0.00013719 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 3.31189 0.00000 -0.00001 0.00000 -0.00001 3.31188 R2 3.26278 0.00000 0.00000 0.00000 -0.00001 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 -0.00001 2.55710 R5 2.67225 0.00000 0.00000 -0.00001 0.00000 2.67224 R6 1.84925 -0.00001 -0.00001 -0.00001 -0.00001 1.84924 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74888 0.00000 0.00000 0.00000 0.00001 2.74889 R10 2.50399 0.00000 0.00000 -0.00001 -0.00001 2.50398 R11 2.57694 0.00001 0.00000 0.00001 0.00001 2.57696 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46828 0.00000 0.00001 0.00000 0.00001 2.46829 R14 2.61994 0.00000 0.00000 0.00000 -0.00001 2.61994 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00001 2.95338 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97900 0.00000 0.00001 0.00001 0.00002 2.97902 R22 2.89497 0.00000 0.00000 -0.00001 -0.00001 2.89496 R23 2.91592 0.00000 0.00000 -0.00001 -0.00001 2.91591 R24 2.85524 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06438 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00001 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65764 0.00000 0.00000 0.00000 0.00000 2.65764 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64444 0.00000 0.00000 -0.00001 -0.00001 2.64444 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86054 0.00000 0.00002 0.00000 0.00002 1.86056 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11344 -0.00001 -0.00002 -0.00001 -0.00003 2.11341 A5 2.26017 0.00001 0.00002 0.00001 0.00003 2.26020 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78653 0.00000 -0.00001 0.00000 -0.00001 1.78652 A8 1.96496 0.00000 -0.00001 0.00000 0.00000 1.96496 A9 2.01074 0.00000 0.00000 0.00000 0.00001 2.01075 A10 2.12185 0.00000 0.00000 0.00001 0.00000 2.12186 A11 2.15057 0.00000 0.00000 -0.00001 -0.00001 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14595 0.00000 -0.00001 -0.00001 -0.00002 2.14593 A14 2.20663 0.00000 0.00001 0.00001 0.00002 2.20665 A15 1.97776 0.00000 -0.00001 0.00001 -0.00001 1.97776 A16 1.89237 0.00000 0.00002 -0.00001 0.00000 1.89237 A17 1.85840 0.00000 -0.00002 0.00000 -0.00002 1.85838 A18 1.92543 0.00000 0.00001 -0.00001 0.00000 1.92543 A19 1.91177 0.00000 0.00000 0.00001 0.00001 1.91179 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A21 1.91636 0.00000 -0.00002 0.00001 0.00000 1.91636 A22 1.92323 0.00000 0.00001 -0.00001 0.00000 1.92323 A23 1.87041 0.00000 0.00000 0.00001 0.00000 1.87041 A24 1.90626 0.00000 0.00001 -0.00001 0.00000 1.90627 A25 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A26 1.92899 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95021 0.00000 0.00000 -0.00001 -0.00001 1.95020 A28 1.93442 0.00000 -0.00001 -0.00001 -0.00002 1.93440 A29 1.88100 0.00000 0.00000 -0.00001 0.00000 1.88099 A30 1.91041 0.00000 0.00001 0.00002 0.00003 1.91043 A31 1.89752 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00001 0.00000 1.88872 A33 1.92679 0.00000 0.00001 0.00001 0.00002 1.92681 A34 1.92359 0.00000 -0.00001 0.00000 -0.00001 1.92359 A35 1.93227 0.00000 -0.00001 -0.00001 -0.00002 1.93225 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00001 1.89634 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14068 0.00000 0.00000 -0.00001 0.00000 2.14068 A41 2.16193 0.00000 -0.00001 0.00001 0.00000 2.16193 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10341 0.00000 -0.00001 -0.00001 -0.00001 2.10340 A44 2.24815 0.00000 0.00001 0.00000 0.00001 2.24816 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98882 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20626 A48 2.11530 0.00000 0.00000 0.00001 0.00001 2.11531 A49 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A50 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00001 2.11014 A64 2.08362 0.00000 0.00000 -0.00001 -0.00001 2.08361 A65 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A66 2.10483 0.00000 -0.00001 0.00000 0.00000 2.10483 A67 2.13955 0.00000 0.00001 -0.00001 0.00000 2.13956 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09410 0.00000 0.00000 0.00000 0.00001 2.09410 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09860 0.00000 0.00000 0.00000 -0.00001 2.09859 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07501 0.00000 0.00000 0.00000 0.00001 2.07501 A74 2.14022 0.00000 0.00000 0.00000 -0.00001 2.14022 A75 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10196 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12040 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08064 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14137 0.00000 0.00001 0.00000 0.00000 3.14138 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D2 3.11442 0.00000 0.00001 0.00002 0.00003 3.11445 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 -0.00002 -0.00002 -3.11486 D5 1.27543 0.00000 0.00008 0.00001 0.00009 1.27552 D6 -0.82500 0.00000 0.00007 0.00002 0.00009 -0.82491 D7 -2.92469 0.00000 0.00007 0.00002 0.00009 -2.92460 D8 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D9 3.12535 0.00000 -0.00002 -0.00002 -0.00004 3.12531 D10 -0.00073 0.00000 0.00000 0.00006 0.00006 -0.00067 D11 -3.13160 0.00000 0.00000 0.00002 0.00002 -3.13157 D12 -3.12418 0.00000 0.00003 0.00003 0.00006 -3.12412 D13 0.02814 0.00000 0.00003 -0.00001 0.00002 0.02816 D14 -1.53668 0.00000 -0.00012 -0.00002 -0.00014 -1.53683 D15 2.60272 0.00000 -0.00014 -0.00001 -0.00015 2.60257 D16 0.56610 0.00000 -0.00014 -0.00001 -0.00014 0.56596 D17 1.58493 0.00000 -0.00015 0.00001 -0.00014 1.58479 D18 -0.55886 0.00000 -0.00017 0.00003 -0.00014 -0.55900 D19 -2.59547 0.00000 -0.00017 0.00003 -0.00014 -2.59561 D20 0.00056 0.00000 0.00000 0.00003 0.00002 0.00058 D21 3.13444 0.00000 0.00000 0.00002 0.00002 3.13447 D22 -0.00098 0.00000 0.00001 0.00001 0.00002 -0.00096 D23 -3.13472 0.00000 0.00000 0.00002 0.00001 -3.13471 D24 0.00099 0.00000 0.00000 -0.00004 -0.00005 0.00094 D25 3.13139 0.00000 -0.00001 0.00000 -0.00001 3.13139 D26 -0.00771 0.00000 0.00000 0.00001 0.00002 -0.00769 D27 -3.12072 0.00000 -0.00001 -0.00001 -0.00002 -3.12075 D28 0.01260 0.00000 0.00000 -0.00001 -0.00001 0.01258 D29 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D30 0.94389 0.00000 -0.00001 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0.00000 -0.00008 -0.00012 -0.00020 0.29956 D68 -2.87297 0.00000 -0.00006 -0.00010 -0.00016 -2.87313 D69 -0.01157 0.00000 0.00000 0.00001 0.00001 -0.01156 D70 -3.13995 0.00000 0.00000 0.00001 0.00000 -3.13995 D71 3.10703 0.00000 0.00000 0.00003 0.00003 3.10706 D72 -0.02135 0.00000 0.00000 0.00003 0.00003 -0.02133 D73 2.88853 0.00000 0.00001 0.00018 0.00020 2.88872 D74 -0.25497 0.00000 0.00002 0.00018 0.00020 -0.25477 D75 -0.26696 0.00000 0.00002 0.00018 0.00020 -0.26676 D76 2.87273 0.00000 0.00002 0.00018 0.00020 2.87293 D77 3.13085 0.00000 0.00001 0.00001 0.00002 3.13087 D78 -0.02787 0.00000 0.00001 0.00002 0.00003 -0.02784 D79 -0.00887 0.00000 0.00000 0.00001 0.00002 -0.00885 D80 3.11560 0.00000 0.00001 0.00002 0.00003 3.11563 D81 -3.13383 0.00000 -0.00001 -0.00001 -0.00001 -3.13384 D82 -0.00094 0.00000 -0.00001 0.00000 -0.00001 -0.00095 D83 0.00591 0.00000 0.00000 -0.00001 -0.00001 0.00590 D84 3.13880 0.00000 0.00000 -0.00001 -0.00001 3.13879 D85 0.00585 0.00000 0.00000 -0.00001 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0.00000 0.00001 0.00000 0.00001 -3.14078 D105 -0.00842 0.00000 -0.00001 -0.00001 -0.00002 -0.00844 D106 3.13096 0.00000 0.00000 -0.00001 -0.00001 3.13095 D107 -3.13856 0.00000 -0.00001 0.00000 -0.00001 -3.13856 D108 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D109 3.14081 0.00000 0.00000 0.00000 -0.00001 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 -0.00001 -0.00093 D111 -0.00152 0.00000 -0.00001 0.00000 -0.00002 -0.00153 D112 3.13995 0.00000 -0.00001 0.00000 -0.00002 3.13993 D113 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D121 3.13853 0.00000 0.00001 0.00000 0.00001 3.13853 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00360 0.00000 0.00001 0.00000 0.00001 -0.00359 D124 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000844 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.588294D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977086 7.982249 6.709825 2 9 0 -1.989997 10.824678 2.785450 3 9 0 2.388433 9.336206 -0.083369 4 8 0 1.104715 8.427044 4.470857 5 7 0 1.120856 11.247639 5.075242 6 7 0 2.165749 10.973491 5.904561 7 7 0 2.660378 12.732528 4.557120 8 7 0 -0.490543 7.369540 6.505478 9 7 0 3.756787 4.161516 12.007657 10 6 0 3.056744 11.888871 5.552471 11 6 0 1.438579 12.295599 4.284486 12 6 0 -0.094999 10.449832 5.109908 13 6 0 -0.041577 9.199807 4.173362 14 6 0 -1.346410 8.339836 4.380706 15 6 0 -1.371891 7.107184 3.452874 16 6 0 -1.471219 7.890703 5.817924 17 6 0 -2.190309 7.270988 8.072245 18 6 0 -0.870231 7.017312 7.791521 19 6 0 2.973686 4.646761 11.295676 20 6 0 0.117807 6.414412 8.703674 21 6 0 -0.128133 6.321024 10.085736 22 6 0 0.800927 5.740728 10.937743 23 6 0 2.010308 5.243244 10.420290 24 6 0 2.271130 5.337014 9.042656 25 6 0 1.332301 5.916732 8.199073 26 6 0 0.080805 9.646590 2.713133 27 6 0 1.194272 9.282073 1.947539 28 6 0 1.298645 9.705501 0.628684 29 6 0 0.330807 10.490230 0.015435 30 6 0 -0.784591 10.861470 0.765546 31 6 0 -0.886344 10.438111 2.083552 32 1 0 4.022582 11.954120 6.034955 33 1 0 0.760814 12.703053 3.548201 34 1 0 0.928376 7.982480 5.324598 35 1 0 -2.204434 8.973681 4.145273 36 1 0 -2.740881 7.066667 8.978382 37 1 0 -1.045867 6.718514 10.504881 38 1 0 0.600811 5.677131 12.001478 39 1 0 3.202778 4.953805 8.641252 40 1 0 1.532237 5.980478 7.136292 41 1 0 1.970830 8.670096 2.386300 42 1 0 0.448137 10.800035 -1.016450 43 1 0 -1.573672 11.472482 0.342429 44 1 0 -0.935113 11.090051 4.839305 45 1 0 -0.223089 10.126167 6.142957 46 1 0 -0.492998 6.482274 3.625871 47 1 0 -2.267356 6.509957 3.642850 48 1 0 -1.382113 7.413105 2.404332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945146 0.000000 3 F 8.761819 5.442088 0.000000 4 O 4.676742 4.262216 4.818245 0.000000 5 N 5.488876 3.885801 5.645493 2.884666 0.000000 6 N 6.003727 5.198194 6.211731 3.108970 1.361884 7 N 7.679863 5.329605 5.757004 4.578725 2.200789 8 N 2.569060 5.293860 7.454473 2.793357 4.436421 9 N 9.381368 12.746464 13.222810 9.057128 10.257663 10 C 7.280678 5.853077 6.222976 4.118805 2.094419 11 C 6.632146 4.020678 5.360820 3.887405 1.350727 12 C 4.117661 3.022355 5.863252 2.437083 1.454648 13 C 4.066117 2.891858 4.903398 1.414090 2.521558 14 C 2.865619 3.022166 5.905063 2.454332 3.876223 15 C 3.734986 3.827176 5.622596 2.985280 5.097964 16 C 1.752571 4.251263 7.198031 2.955957 4.305746 17 C 1.726586 6.373307 9.578311 5.016338 5.979933 18 C 2.557344 6.388322 8.832330 4.112732 5.407242 19 C 8.219927 11.628790 12.321366 8.022577 9.257341 20 C 4.001488 7.675849 9.534398 4.789720 6.126313 21 C 4.719425 8.777449 10.901152 6.122262 7.136985 22 C 6.096974 10.004783 11.700963 7.009222 8.049680 23 C 6.792923 10.268672 11.279280 6.808262 8.087857 24 C 6.323223 9.350096 9.964519 5.640050 7.211033 25 C 5.005501 8.027011 9.022586 4.500340 6.182362 26 C 5.300403 2.383556 3.638944 2.371767 3.037206 27 C 6.462904 3.636109 2.356595 2.665751 3.694775 28 C 7.630973 4.088931 1.353158 4.053931 4.709743 29 C 7.876991 3.629183 2.361220 4.970559 5.176823 30 C 6.959268 2.352524 3.621488 4.819257 4.727931 31 C 5.639580 1.363871 4.078469 3.702423 3.692478 32 H 8.076296 6.927194 6.852576 4.837418 3.136906 33 H 6.801011 3.417169 5.212783 4.387917 2.140027 34 H 4.143849 4.800235 5.762850 0.978573 3.280318 35 H 2.856021 2.306793 6.253580 3.369760 4.134402 36 H 2.457729 7.282780 10.657204 6.079228 6.901307 37 H 4.441743 8.794406 11.434936 6.629745 7.395177 38 H 6.790914 10.869439 12.752566 8.032820 8.903581 39 H 7.147909 9.783786 9.797326 5.818716 7.527495 40 H 4.952066 7.402853 8.007339 3.643213 5.670991 41 H 6.606654 4.526554 2.591786 2.270376 3.820548 42 H 8.908839 4.516586 2.603495 6.014376 6.145048 43 H 7.395609 2.561508 4.521422 5.787259 5.450738 44 H 4.162563 2.324118 6.193113 3.374649 2.075454 45 H 3.535849 3.857815 6.797883 2.728736 2.050342 46 H 4.234548 4.669452 5.496001 2.654961 5.235828 47 H 3.475298 4.407820 6.599149 3.966318 5.998113 48 H 4.626569 3.486202 4.909582 3.388645 5.301157 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517240 6.518132 0.000000 9 N 9.283436 11.409420 7.655403 0.000000 10 C 1.325051 1.363666 5.823729 10.093142 0.000000 11 C 2.213908 1.325906 5.737628 11.453592 2.095631 12 C 2.452891 3.620549 3.404743 10.097432 3.492876 13 C 3.318930 4.464073 2.998368 10.059231 4.328118 14 C 4.646885 5.948212 2.487697 10.083222 5.775505 15 C 5.785672 7.008784 3.188102 10.400221 6.847310 16 C 4.768503 6.488681 1.306165 8.919175 6.046343 17 C 6.114134 8.106398 2.313802 7.779733 7.430052 18 C 5.331899 7.455886 1.386411 6.880456 6.645793 19 C 8.351311 10.530239 6.508487 1.164314 9.243347 20 C 5.728377 7.973529 2.472737 5.406849 6.966860 21 C 6.662550 8.913404 3.748196 4.842505 7.854608 22 C 7.387657 9.646511 4.895498 3.517916 8.478769 23 C 7.297377 9.533558 5.108928 2.596162 8.303918 24 C 6.452025 8.658243 4.265592 3.518551 7.464946 25 C 5.615179 7.841089 2.881263 4.843989 6.756083 26 C 4.036443 4.424647 4.460188 11.401187 4.684643 27 C 4.411653 4.567825 5.222182 11.575515 4.822834 28 C 5.494957 5.142939 6.572261 12.894156 5.665836 29 C 6.187274 5.575097 7.248033 13.985827 6.328167 30 C 5.926764 5.453871 6.725092 13.852746 6.223027 31 C 4.919555 4.895113 5.396871 12.627041 5.448491 32 H 2.103916 2.155345 6.450431 9.821838 1.081615 33 H 3.243095 2.151077 6.225572 12.389355 3.154566 34 H 3.288404 5.113884 1.945123 8.201400 4.454410 35 H 5.117894 6.161570 3.328852 10.977712 6.177260 36 H 6.984745 8.990169 3.357232 7.735379 8.282691 37 H 7.041467 9.234743 4.089920 5.644649 8.251689 38 H 8.226352 10.461305 5.853317 3.501045 9.284774 39 H 6.693395 8.802435 4.902849 3.502475 7.593223 40 H 5.181571 7.315395 2.533585 5.655744 6.304103 41 H 4.209725 4.657391 4.971662 10.774389 4.643744 42 H 7.133069 6.300256 8.320385 14.988144 7.151302 43 H 6.720831 6.105613 7.482678 14.762844 6.982741 44 H 3.280808 3.962943 4.100728 11.018338 4.132995 45 H 2.545847 4.197901 2.793197 9.263433 3.770027 46 H 5.694945 7.062342 3.013201 9.679924 6.748611 47 H 6.685125 7.989921 3.477152 10.572392 7.805473 48 H 6.124972 7.019437 4.197165 11.366837 7.046043 11 12 13 14 15 11 C 0.000000 12 C 2.537723 0.000000 13 C 3.433241 1.562861 0.000000 14 C 4.838749 2.559268 1.576430 0.000000 15 C 5.959025 3.943287 2.582230 1.543033 0.000000 16 C 5.497405 2.990721 2.542088 1.510925 2.493437 17 C 7.263792 4.823984 4.851668 3.934725 4.694169 18 C 6.744644 4.424277 4.305929 3.689102 4.368477 19 C 10.488950 9.019767 8.974932 8.950913 9.297701 20 C 7.474091 5.407870 5.320485 4.953710 5.501821 21 C 8.473762 6.465835 6.576553 6.173100 6.794103 22 C 9.361558 7.545993 7.644076 7.373002 7.912749 23 C 9.365398 7.729233 7.673900 7.571857 7.966080 24 C 8.470846 6.870662 6.631728 6.620975 6.902953 25 C 7.485001 5.668256 5.373312 5.256125 5.590728 26 C 3.365999 2.533897 1.531947 2.554476 3.017636 27 C 3.821302 3.609218 2.547229 3.641864 3.685290 28 C 4.482531 4.751594 3.823175 4.789470 4.675368 29 C 4.765639 5.112397 4.369465 5.147120 5.114702 30 C 4.402517 4.417971 3.863471 4.443385 4.654173 31 C 3.701303 3.128129 2.571835 3.145049 3.633989 32 H 3.139716 4.480297 5.250634 6.680244 7.698069 33 H 1.080510 2.871994 3.647930 4.916414 5.989263 34 H 4.465998 2.679779 1.935985 2.488631 3.092041 35 H 4.932147 2.749411 2.174827 1.092425 2.157859 36 H 8.175713 5.780276 5.909716 4.970325 5.692716 37 H 8.716058 6.628169 6.874121 6.342281 7.070230 38 H 10.200880 8.411693 8.608212 8.304085 8.889051 39 H 8.717554 7.317926 6.965373 7.093135 7.244577 40 H 6.929814 5.170034 4.649723 4.631029 4.824002 41 H 4.126823 3.853978 2.742985 3.884689 3.841101 42 H 5.596214 6.160349 5.452953 6.196957 6.076554 43 H 5.029015 5.095207 4.710458 5.115936 5.363899 44 H 2.719483 1.090365 2.194290 2.818362 4.239834 45 H 3.304768 1.090118 2.184123 2.749247 4.203636 46 H 6.161129 4.254678 2.808650 2.179133 1.092196 47 H 6.900675 4.732231 3.531406 2.177390 1.092991 48 H 5.943908 4.265972 2.849353 2.183154 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446038 0.000000 18 C 2.240331 1.373231 0.000000 19 C 7.764413 6.629021 5.716145 0.000000 20 C 3.609985 2.541619 1.473680 4.242536 0.000000 21 C 4.741518 3.034658 2.509771 3.726713 1.406876 22 C 5.999799 4.415911 3.784330 2.458812 2.431372 23 C 6.349161 5.222093 4.284303 1.431848 2.810688 24 C 5.561061 4.958467 3.775830 2.458888 2.431563 25 C 4.174465 3.776093 2.495701 3.727723 1.406167 26 C 3.889941 6.286615 5.797206 10.345390 6.806976 27 C 4.901084 7.280925 6.598745 10.584899 7.418060 28 C 6.155798 8.573579 7.952146 11.923981 8.799495 29 C 6.608610 9.035028 8.600649 12.975931 9.599123 30 C 5.901139 8.261686 8.009320 12.791830 9.143552 31 C 4.558168 6.898944 6.654550 11.545683 7.811817 32 H 6.836688 8.042530 7.169185 9.064925 7.284071 33 H 5.769950 7.660512 7.279679 11.394035 8.157167 34 H 2.451499 4.216869 3.201913 7.138914 3.812351 35 H 2.123253 4.280242 4.347712 9.831755 5.720286 36 H 3.504222 1.079796 2.215943 6.624354 2.944995 37 H 4.850001 2.744575 2.735407 4.590678 2.165862 38 H 6.886911 5.076377 4.656586 2.681484 3.413559 39 H 6.200226 5.897330 4.644299 2.681926 3.413842 40 H 3.795761 4.049540 2.697443 4.599679 2.155365 41 H 4.922519 7.183492 6.326116 9.827000 6.959240 42 H 7.671819 10.100493 9.676127 13.993914 10.668815 43 H 6.543751 8.819458 8.708176 13.683660 9.917439 44 H 3.388352 5.158745 5.030605 9.923679 6.156589 45 H 2.580848 3.967891 3.577924 8.172746 4.522235 46 H 2.783107 4.824228 4.216777 8.614692 5.114858 47 H 2.696524 4.494957 4.406907 9.460748 5.595540 48 H 3.447993 5.727008 5.425908 10.280158 6.552012 21 22 23 24 25 21 C 0.000000 22 C 1.387737 0.000000 23 C 2.417947 1.406361 0.000000 24 C 2.795130 2.432249 1.405238 0.000000 25 C 2.419879 2.795290 2.418074 1.388922 0.000000 26 C 8.090631 9.133375 9.083651 7.964473 6.750824 27 C 8.760525 9.670553 9.421547 8.189249 7.101144 28 C 10.145256 11.056394 10.783958 9.530181 8.465619 29 C 10.908890 11.919547 11.773385 10.574083 9.428246 30 C 10.388096 11.498238 11.514774 10.409977 9.175457 31 C 9.031071 10.164103 10.241018 9.188034 7.922427 32 H 8.085112 8.545328 8.265366 7.476627 6.954931 33 H 9.179319 10.152878 10.219374 9.312821 8.246901 34 H 5.152192 6.045585 5.885582 4.756621 3.562735 35 H 6.829107 8.100730 8.429475 7.565737 6.187627 36 H 2.934053 4.259298 5.289402 5.302460 4.303543 37 H 1.084397 2.134031 3.394671 3.879318 3.408121 38 H 2.148494 1.084262 2.162198 3.414714 3.879532 39 H 3.879535 3.414968 2.161188 1.084410 2.149752 40 H 3.401766 3.878572 3.399516 2.143416 1.083301 41 H 8.318960 9.114661 8.734408 7.450282 6.463518 42 H 11.985498 12.985522 12.810828 11.591097 10.466817 43 H 11.115715 12.278127 12.377867 11.319029 10.051761 44 H 7.135816 8.295784 8.602793 7.813167 6.572095 45 H 5.480296 6.578044 6.864881 6.129060 4.936213 46 H 6.472170 7.462413 7.346146 6.188181 4.956383 47 H 6.791373 7.951197 8.113979 7.150633 5.836833 48 H 7.859330 8.965580 8.970641 7.856443 6.571621 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414857 1.389088 0.000000 29 C 2.837571 2.436851 1.388735 0.000000 30 C 2.453149 2.794191 2.386392 1.394489 0.000000 31 C 1.399377 2.384091 2.725351 2.400267 1.388066 32 H 5.647725 5.643238 6.457855 7.211574 7.215918 33 H 3.240635 3.801725 4.218787 4.190695 3.677346 34 H 3.210512 3.628245 5.015726 5.901958 5.657543 35 H 2.779595 4.059106 5.017322 5.077690 4.123380 36 H 7.339704 8.356207 9.643582 10.074248 9.256256 37 H 8.399664 9.209677 10.581025 11.231632 10.587115 38 H 10.114364 10.697172 12.085330 12.919136 12.451622 39 H 8.179948 8.220327 9.508185 10.644479 10.621976 40 H 5.925485 6.159375 7.501955 8.513983 8.353334 41 H 2.152337 1.081697 2.147815 3.409335 3.875733 42 H 3.921117 3.412647 2.151240 1.083758 2.167696 43 H 3.419271 3.877601 3.384430 2.167668 1.083979 44 H 2.763381 4.020619 4.963465 5.023153 4.082943 45 H 3.476498 4.508097 5.735838 6.163268 5.456419 46 H 3.342938 3.674581 4.752084 5.456887 5.238687 47 H 4.026997 4.747797 5.658009 5.979229 5.423389 48 H 2.687740 3.215503 3.948984 4.255541 3.864438 31 32 33 34 35 31 C 0.000000 32 H 6.481468 0.000000 33 H 3.160426 4.169410 0.000000 34 H 4.452831 5.084549 5.046531 0.000000 35 H 2.851773 7.157488 4.801813 3.491100 0.000000 36 H 7.895861 8.848468 8.574240 5.258545 5.223353 37 H 9.207585 8.548742 9.352765 5.685998 6.846361 38 H 11.101523 9.311740 10.993047 7.071256 8.969760 39 H 9.476390 7.514604 9.589224 5.034479 8.100072 40 H 7.158925 6.564995 7.659145 2.766749 5.645189 41 H 3.373570 5.320449 4.367939 3.192667 4.540812 42 H 3.394384 7.989423 4.955329 6.955439 6.084003 43 H 2.138656 7.997179 4.152240 6.577413 4.593854 44 H 2.832240 5.172517 2.672994 3.655830 2.563568 45 H 4.125044 4.623721 3.786973 2.567290 3.040509 46 H 4.264049 7.492345 6.346351 2.675181 3.066903 47 H 4.446234 8.655888 6.894434 3.899910 2.515218 48 H 3.082102 7.938071 5.821008 3.767028 2.478404 36 37 38 39 40 36 H 0.000000 37 H 2.307483 0.000000 38 H 4.715593 2.456793 0.000000 39 H 6.317035 4.963698 4.310981 0.000000 40 H 4.778350 4.305659 4.962822 2.471775 0.000000 41 H 8.259948 8.878091 10.162994 7.379224 5.476207 42 H 11.135733 12.313892 13.990494 11.620570 9.532608 43 H 9.764899 11.231839 13.200299 11.583526 9.271750 44 H 6.048171 7.156909 9.107990 8.320484 6.121413 45 H 4.872315 5.596021 7.402365 6.688152 4.610273 46 H 5.834712 6.905233 8.485014 6.414751 4.083679 47 H 5.385355 6.973019 8.876184 7.571525 5.188583 48 H 6.721935 8.137224 9.952427 8.122103 5.739103 41 42 43 44 45 41 H 0.000000 42 H 4.293476 0.000000 43 H 4.959261 2.527144 0.000000 44 H 4.507540 6.023900 4.558059 0.000000 45 H 4.587580 7.222309 6.105961 1.770750 0.000000 46 H 3.520447 6.409363 6.070504 4.785341 4.436950 47 H 4.920096 6.891136 6.000053 4.917686 4.848354 48 H 3.580863 5.150035 4.557048 4.432701 4.762496 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774579 1.770101 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): 0.2268740 0.0712126 0.0648096 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 3103.0220951735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000253 0.000052 -0.000014 Rot= 1.000000 -0.000001 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3704 3611. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2962 922. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 5 cycles NFock= 5 Conv=0.68D-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 0.000000930 0.000002161 0.000001647 2 9 0.000000594 0.000002023 0.000000346 3 9 -0.000001845 -0.000000635 -0.000001127 4 8 -0.000002877 -0.000000320 0.000000608 5 7 -0.000002597 0.000004541 -0.000000225 6 7 0.000005874 -0.000002294 -0.000003607 7 7 0.000001005 0.000001648 -0.000000949 8 7 -0.000000871 -0.000000186 0.000002078 9 7 -0.000000707 -0.000003271 -0.000002725 10 6 0.000001022 -0.000006533 0.000003655 11 6 0.000006899 -0.000003639 -0.000001157 12 6 0.000000065 -0.000003241 0.000002429 13 6 0.000002642 0.000003666 -0.000002676 14 6 -0.000004236 -0.000002388 0.000002287 15 6 -0.000000108 0.000004095 0.000001959 16 6 0.000001950 0.000001641 -0.000000360 17 6 -0.000001405 0.000001856 0.000000276 18 6 0.000002239 0.000001280 -0.000002395 19 6 0.000001759 -0.000003711 -0.000000667 20 6 -0.000000047 -0.000000783 0.000000972 21 6 0.000000598 0.000000301 -0.000002916 22 6 0.000003130 -0.000002363 -0.000001142 23 6 -0.000002027 -0.000001281 -0.000000725 24 6 -0.000000695 -0.000002022 -0.000001137 25 6 -0.000002162 -0.000000968 0.000000006 26 6 -0.000002125 0.000001202 0.000001703 27 6 -0.000000634 0.000000393 -0.000001620 28 6 -0.000001115 -0.000000976 0.000001709 29 6 -0.000001821 0.000001387 0.000000179 30 6 0.000000616 0.000001249 -0.000000174 31 6 -0.000000219 0.000000966 0.000003940 32 1 0.000003410 -0.000001839 -0.000001627 33 1 0.000000858 -0.000000387 0.000000014 34 1 0.000000988 -0.000000668 -0.000000751 35 1 -0.000000668 0.000003031 0.000000891 36 1 0.000000381 0.000001774 0.000001736 37 1 0.000000454 0.000000581 0.000000513 38 1 0.000001184 -0.000001357 -0.000000360 39 1 -0.000001107 -0.000002723 -0.000001594 40 1 -0.000001532 -0.000000543 -0.000001889 41 1 -0.000001041 -0.000001043 -0.000000953 42 1 -0.000001492 0.000001083 -0.000000107 43 1 -0.000000602 0.000002439 0.000001082 44 1 0.000001399 0.000001389 -0.000000131 45 1 0.000002310 0.000000808 0.000001541 46 1 -0.000002389 0.000000409 -0.000000090 47 1 -0.000003467 0.000001093 0.000001091 48 1 -0.000002521 0.000002160 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006899 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002787 RMS 0.000000755 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= -1.65D-09 DEPred=-1.59D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.47D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00064 0.00222 0.00234 0.00364 0.00429 Eigenvalues --- 0.00796 0.00909 0.01248 0.01536 0.01581 Eigenvalues --- 0.01739 0.01814 0.01932 0.01997 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02128 0.02129 Eigenvalues --- 0.02134 0.02163 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02237 0.02312 Eigenvalues --- 0.02422 0.02438 0.03037 0.03626 0.04363 Eigenvalues --- 0.04616 0.04794 0.05122 0.05447 0.05538 Eigenvalues --- 0.05567 0.05934 0.06609 0.06689 0.06832 Eigenvalues --- 0.07366 0.08388 0.08478 0.09752 0.12447 Eigenvalues --- 0.14667 0.15759 0.15927 0.15964 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16038 0.16107 0.16268 0.17109 0.18172 Eigenvalues --- 0.18989 0.19202 0.20309 0.21989 0.22014 Eigenvalues --- 0.22220 0.22848 0.23036 0.23367 0.23659 Eigenvalues --- 0.23931 0.24234 0.24656 0.24839 0.24983 Eigenvalues --- 0.24997 0.25159 0.25299 0.25781 0.26305 Eigenvalues --- 0.26993 0.28211 0.28705 0.29376 0.29784 Eigenvalues --- 0.31635 0.32096 0.33904 0.34385 0.34482 Eigenvalues --- 0.34587 0.34838 0.34949 0.35215 0.35354 Eigenvalues --- 0.35387 0.35406 0.35466 0.35476 0.35510 Eigenvalues --- 0.35714 0.35869 0.35949 0.36223 0.37173 Eigenvalues --- 0.37377 0.38382 0.40847 0.41278 0.41881 Eigenvalues --- 0.42424 0.43339 0.44797 0.45186 0.45795 Eigenvalues --- 0.46002 0.46193 0.46454 0.46979 0.47230 Eigenvalues --- 0.47433 0.48466 0.49547 0.49754 0.50952 Eigenvalues --- 0.51408 0.51863 0.53096 0.54329 0.58899 Eigenvalues --- 0.63187 0.63537 1.26253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.29061606D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85494 0.42168 -0.39039 -0.08857 0.20235 Iteration 1 RMS(Cart)= 0.00005165 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84924 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 -0.00001 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00001 2.57696 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46830 R14 2.61994 0.00000 0.00000 0.00000 -0.00001 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20024 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 -0.00001 0.00000 2.95338 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97902 0.00000 0.00001 0.00000 0.00001 2.97903 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89495 R23 2.91591 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85523 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06438 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.65764 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86056 0.00000 0.00001 0.00001 0.00002 1.86058 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11341 0.00000 -0.00001 -0.00001 -0.00001 2.11340 A5 2.26020 0.00000 0.00001 0.00000 0.00001 2.26022 A6 1.78753 0.00000 0.00000 -0.00001 0.00000 1.78753 A7 1.78652 0.00000 0.00000 -0.00001 0.00000 1.78651 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00001 0.00000 2.01075 A10 2.12186 0.00000 0.00000 0.00000 0.00001 2.12186 A11 2.15056 0.00000 0.00000 -0.00001 -0.00001 2.15055 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14593 0.00000 -0.00001 0.00000 -0.00001 2.14592 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20666 A15 1.97776 0.00000 0.00000 0.00000 -0.00001 1.97775 A16 1.89237 0.00000 0.00000 -0.00001 0.00000 1.89237 A17 1.85838 0.00000 -0.00001 0.00000 -0.00001 1.85837 A18 1.92543 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91179 0.00000 0.00000 0.00001 0.00001 1.91180 A20 1.89545 0.00000 0.00000 0.00000 0.00001 1.89546 A21 1.91636 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.863202D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977070 7.982284 6.709833 2 9 0 -1.990019 10.824643 2.785433 3 9 0 2.388492 9.336282 -0.083322 4 8 0 1.104704 8.427023 4.470849 5 7 0 1.120827 11.247626 5.075234 6 7 0 2.165744 10.973455 5.904518 7 7 0 2.660324 12.732548 4.557127 8 7 0 -0.490545 7.369503 6.505465 9 7 0 3.756794 4.161516 12.007653 10 6 0 3.056714 11.888864 5.552452 11 6 0 1.438539 12.295591 4.284480 12 6 0 -0.095016 10.449801 5.109919 13 6 0 -0.041587 9.199788 4.173360 14 6 0 -1.346421 8.339805 4.380696 15 6 0 -1.371887 7.107166 3.452856 16 6 0 -1.471219 7.890678 5.817913 17 6 0 -2.190296 7.271033 8.072256 18 6 0 -0.870227 7.017317 7.791518 19 6 0 2.973690 4.646759 11.295672 20 6 0 0.117807 6.414413 8.703674 21 6 0 -0.128096 6.321098 10.085745 22 6 0 0.800966 5.740798 10.937753 23 6 0 2.010309 5.243240 10.420287 24 6 0 2.271094 5.336937 9.042641 25 6 0 1.332264 5.916658 8.199060 26 6 0 0.080803 9.646590 2.713141 27 6 0 1.194291 9.282100 1.947560 28 6 0 1.298685 9.705548 0.628714 29 6 0 0.330845 10.490272 0.015459 30 6 0 -0.784572 10.861483 0.765554 31 6 0 -0.886345 10.438105 2.083555 32 1 0 4.022557 11.954121 6.034924 33 1 0 0.760752 12.703045 3.548214 34 1 0 0.928380 7.982449 5.324584 35 1 0 -2.204447 8.973649 4.145266 36 1 0 -2.740860 7.066748 8.978406 37 1 0 -1.045801 6.718649 10.504899 38 1 0 0.600879 5.677258 12.001496 39 1 0 3.202714 4.953670 8.641228 40 1 0 1.532167 5.980355 7.136270 41 1 0 1.970849 8.670124 2.386323 42 1 0 0.448189 10.800094 -1.016420 43 1 0 -1.573655 11.472488 0.342430 44 1 0 -0.935143 11.090008 4.839328 45 1 0 -0.223079 10.126135 6.142972 46 1 0 -0.492985 6.482265 3.625832 47 1 0 -2.267344 6.509922 3.642831 48 1 0 -1.382127 7.413105 2.404319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945118 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676721 4.262220 4.818229 0.000000 5 N 5.488819 3.885803 5.645433 2.884673 0.000000 6 N 6.003679 5.198192 6.211616 3.108943 1.361885 7 N 7.679802 5.329605 5.756934 4.578748 2.200790 8 N 2.569060 5.293869 7.454474 2.793355 4.436431 9 N 9.381369 12.746468 13.222788 9.057127 10.257665 10 C 7.280621 5.853073 6.222873 4.118804 2.094416 11 C 6.632085 4.020677 5.360748 3.887415 1.350727 12 C 4.117596 3.022380 5.863233 2.437082 1.454649 13 C 4.066088 2.891865 4.903392 1.414089 2.521552 14 C 2.865609 3.022169 5.905083 2.454333 3.876225 15 C 3.735016 3.827163 5.622630 2.985270 5.097955 16 C 1.752569 4.251264 7.198036 2.955948 4.305738 17 C 1.726583 6.373285 9.578309 5.016321 5.979880 18 C 2.557341 6.388314 8.832325 4.112721 5.407218 19 C 8.219927 11.628793 12.321347 8.022576 9.257343 20 C 4.001486 7.675848 9.534392 4.789716 6.126302 21 C 4.719426 8.777428 10.901123 6.122237 7.136926 22 C 6.096977 10.004769 11.700933 7.009202 8.049633 23 C 6.792922 10.268675 11.279265 6.808261 8.087857 24 C 6.323218 9.350116 9.964525 5.640070 7.211080 25 C 5.005494 8.027032 9.022599 4.500364 6.182412 26 C 5.300382 2.383556 3.638946 2.371761 3.037178 27 C 6.462895 3.636110 2.356594 2.665739 3.694731 28 C 7.630971 4.088934 1.353157 4.053918 4.709690 29 C 7.876988 3.629183 2.361221 4.970549 5.176773 30 C 6.959259 2.352524 3.621487 4.819250 4.727895 31 C 5.639559 1.363870 4.078472 3.702418 3.692452 32 H 8.076247 6.927191 6.852458 4.837418 3.136905 33 H 6.800936 3.417158 5.212743 4.387929 2.140021 34 H 4.143845 4.800251 5.762833 0.978571 3.280335 35 H 2.856003 2.306795 6.253603 3.369761 4.134399 36 H 2.457728 7.282751 10.657202 6.079209 6.901241 37 H 4.441746 8.794367 11.434894 6.629704 7.395078 38 H 6.790918 10.869413 12.752523 8.032789 8.903508 39 H 7.147903 9.783820 9.797347 5.818753 7.527579 40 H 4.952048 7.402885 8.007374 3.643265 5.671086 41 H 6.606645 4.526557 2.591783 2.270364 3.820510 42 H 8.908840 4.516585 2.603497 6.014366 6.144996 43 H 7.395601 2.561508 4.521422 5.787254 5.450709 44 H 4.162475 2.324149 6.193109 3.374647 2.075453 45 H 3.535802 3.857857 6.797861 2.728733 2.050339 46 H 4.234595 4.669436 5.496012 2.654948 5.235821 47 H 3.475350 4.407818 6.599192 3.966308 5.998109 48 H 4.626582 3.486169 4.909637 3.388644 5.301143 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517242 6.518147 0.000000 9 N 9.283437 11.409433 7.655400 0.000000 10 C 1.325048 1.363671 5.823736 10.093148 0.000000 11 C 2.213909 1.325905 5.737637 11.453597 2.095630 12 C 2.452883 3.620554 3.404735 10.097410 3.492870 13 C 3.318902 4.464077 2.998370 10.059226 4.328105 14 C 4.646874 5.948220 2.487700 10.083222 5.775502 15 C 5.785643 7.008784 3.188104 10.400230 6.847295 16 C 4.768491 6.488677 1.306166 8.919173 6.046332 17 C 6.114090 8.106342 2.313803 7.779737 7.429999 18 C 5.331877 7.455866 1.386408 6.880458 6.645769 19 C 8.351311 10.530250 6.508483 1.164314 9.243352 20 C 5.728367 7.973523 2.472735 5.406852 6.966850 21 C 6.662491 8.913338 3.748191 4.842508 7.854539 22 C 7.387609 9.646458 4.895494 3.517916 8.478713 23 C 7.297376 9.533567 5.108924 2.596163 8.303921 24 C 6.452074 8.658314 4.265588 3.518552 7.465010 25 C 5.615230 7.841159 2.881260 4.843991 6.756146 26 C 4.036389 4.424630 4.460188 11.401179 4.684605 27 C 4.411566 4.567788 5.222182 11.575503 4.822767 28 C 5.494860 5.142880 6.572263 12.894140 5.665750 29 C 6.187191 5.575036 7.248038 13.985814 6.328089 30 C 5.926706 5.453826 6.725098 13.852738 6.222972 31 C 4.919512 4.895088 5.396875 12.627035 5.448454 32 H 2.103917 2.155344 6.450443 9.821854 1.081615 33 H 3.243093 2.151081 6.225572 12.389354 3.154568 34 H 3.288390 5.113909 1.945130 8.201394 4.454415 35 H 5.117886 6.161570 3.328856 10.977712 6.177253 36 H 6.984691 8.990093 3.357233 7.735386 8.282622 37 H 7.041371 9.234626 4.089914 5.644653 8.251575 38 H 8.226278 10.461216 5.853312 3.501044 9.284683 39 H 6.693481 8.802556 4.902846 3.502475 7.593337 40 H 5.181667 7.315519 2.533577 5.655751 6.304221 41 H 4.209633 4.657365 4.971660 10.774374 4.643680 42 H 7.132982 6.300186 8.320392 14.988130 7.151217 43 H 6.720785 6.105571 7.482687 14.762839 6.982693 44 H 3.280809 3.962948 4.100711 11.018309 4.132993 45 H 2.545837 4.197893 2.793198 9.263398 3.770009 46 H 5.694913 7.062344 3.013217 9.679949 6.748595 47 H 6.685104 7.989926 3.477149 10.572393 7.805463 48 H 6.124938 7.019435 4.197168 11.366854 7.046025 11 12 13 14 15 11 C 0.000000 12 C 2.537732 0.000000 13 C 3.433237 1.562860 0.000000 14 C 4.838750 2.559269 1.576436 0.000000 15 C 5.959014 3.943281 2.582226 1.543028 0.000000 16 C 5.497397 2.990702 2.542081 1.510921 2.493442 17 C 7.263737 4.823920 4.851643 3.934719 4.694199 18 C 6.744620 4.424236 4.305914 3.689098 4.368493 19 C 10.488953 9.019744 8.974927 8.950913 9.297711 20 C 7.474080 5.407839 5.320477 4.953710 5.501835 21 C 8.473700 6.465766 6.576522 6.173093 6.794126 22 C 9.361509 7.545935 7.644051 7.372998 7.912770 23 C 9.365400 7.729210 7.673895 7.571857 7.966089 24 C 8.470898 6.870674 6.631743 6.620979 6.902951 25 C 7.485053 5.668271 5.373330 5.256130 5.590725 26 C 3.365972 2.533892 1.531943 2.554485 3.017641 27 C 3.821254 3.609204 2.547224 3.641879 3.685311 28 C 4.482467 4.751580 3.823170 4.789489 4.675395 29 C 4.765575 5.112389 4.369462 5.147138 5.114724 30 C 4.402469 4.417972 3.863469 4.443398 4.654184 31 C 3.701272 3.128133 2.571833 3.145058 3.633991 32 H 3.139713 4.480292 5.250622 6.680245 7.698056 33 H 1.080511 2.871999 3.647926 4.916408 5.989249 34 H 4.466014 2.679785 1.935993 2.488644 3.092041 35 H 4.932142 2.749414 2.174831 1.092426 2.157857 36 H 8.175642 5.780201 5.909688 4.970319 5.692752 37 H 8.715953 6.628068 6.874074 6.342269 7.070261 38 H 10.200801 8.411615 8.608176 8.304079 8.889078 39 H 8.717647 7.317965 6.965404 7.093143 7.244565 40 H 6.929912 5.170084 4.649762 4.631032 4.823979 41 H 4.126787 3.853963 2.742981 3.884703 3.841121 42 H 5.596146 6.160342 5.452951 6.196976 6.076579 43 H 5.028973 5.095215 4.710458 5.115949 5.363907 44 H 2.719495 1.090366 2.194285 2.818352 4.239821 45 H 3.304770 1.090118 2.184131 2.749270 4.203648 46 H 6.161117 4.254672 2.808644 2.179135 1.092196 47 H 6.900670 4.732229 3.531407 2.177387 1.092993 48 H 5.943891 4.265964 2.849349 2.183144 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.446036 0.000000 18 C 2.240328 1.373232 0.000000 19 C 7.764411 6.629025 5.716147 0.000000 20 C 3.609983 2.541618 1.473680 4.242537 0.000000 21 C 4.741514 3.034664 2.509772 3.726716 1.406875 22 C 5.999797 4.415918 3.784333 2.458812 2.431372 23 C 6.349159 5.222095 4.284304 1.431849 2.810689 24 C 5.561058 4.958464 3.775828 2.458889 2.431563 25 C 4.174462 3.776087 2.495697 3.727725 1.406165 26 C 3.889937 6.286595 5.797193 10.345383 6.806969 27 C 4.901084 7.280914 6.598736 10.584888 7.418054 28 C 6.155803 8.573574 7.952140 11.923967 8.799490 29 C 6.608616 9.035023 8.600645 12.975920 9.599120 30 C 5.901144 8.261676 8.009315 12.791822 9.143548 31 C 4.558168 6.898925 6.654539 11.545677 7.811811 32 H 6.836683 8.042486 7.169169 9.064940 7.284070 33 H 5.769932 7.660444 7.279645 11.394032 8.157147 34 H 2.451504 4.216865 3.201910 7.138908 3.812350 35 H 2.123252 4.280229 4.347705 9.831755 5.720284 36 H 3.504221 1.079797 2.215945 6.624360 2.944994 37 H 4.849997 2.744585 2.735409 4.590681 2.165861 38 H 6.886909 5.076387 4.656589 2.681483 3.413559 39 H 6.200223 5.897326 4.644296 2.681925 3.413843 40 H 3.795751 4.049524 2.697431 4.599685 2.155360 41 H 4.922518 7.183482 6.326106 9.826987 6.959234 42 H 7.671827 10.100490 9.676125 13.993902 10.668814 43 H 6.543758 8.819449 8.708173 13.683656 9.917438 44 H 3.388321 5.158663 5.030552 9.923649 6.156546 45 H 2.580850 3.967832 3.577884 8.172711 4.522199 46 H 2.783125 4.824283 4.216815 8.614718 5.114895 47 H 2.696532 4.495001 4.406926 9.460751 5.595552 48 H 3.447991 5.727027 5.425920 10.280174 6.552028 21 22 23 24 25 21 C 0.000000 22 C 1.387739 0.000000 23 C 2.417948 1.406359 0.000000 24 C 2.795130 2.432247 1.405239 0.000000 25 C 2.419877 2.795289 2.418075 1.388923 0.000000 26 C 8.090601 9.133350 9.083644 7.964487 6.750841 27 C 8.760496 9.670526 9.421538 8.189261 7.101161 28 C 10.145228 11.056366 10.783947 9.530190 8.465634 29 C 10.908864 11.919523 11.773377 10.574094 9.428262 30 C 10.388071 11.498216 11.514768 10.409990 9.175473 31 C 9.031043 10.164080 10.241012 9.188047 7.922443 32 H 8.085050 8.545277 8.265379 7.476705 6.955007 33 H 9.179250 10.152822 10.219368 9.312863 8.246942 34 H 5.152173 6.045568 5.885578 4.756634 3.562755 35 H 6.829097 8.100723 8.429473 7.565741 6.187630 36 H 2.934063 4.259309 5.289405 5.302457 4.303536 37 H 1.084398 2.134034 3.394672 3.879319 3.408118 38 H 2.148496 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414966 2.161188 1.084409 2.149754 40 H 3.401762 3.878571 3.399519 2.143421 1.083302 41 H 8.318931 9.114633 8.734396 7.450293 6.463535 42 H 11.985474 12.985498 12.810820 11.591108 10.466834 43 H 11.115694 12.278109 12.377865 11.319044 10.051778 44 H 7.135736 8.295716 8.602761 7.813170 6.572099 45 H 5.480218 6.577976 6.864846 6.129062 4.936222 46 H 6.472217 7.462457 7.346175 6.188193 4.956396 47 H 6.791405 7.951224 8.113983 7.150613 5.836811 48 H 7.859351 8.965601 8.970657 7.856451 6.571629 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837571 2.436850 1.388736 0.000000 30 C 2.453148 2.794189 2.386393 1.394488 0.000000 31 C 1.399375 2.384090 2.725354 2.400270 1.388068 32 H 5.647686 5.643166 6.457760 7.211487 7.215857 33 H 3.240617 3.801699 4.218749 4.190649 3.677305 34 H 3.210512 3.628235 5.015714 5.901952 5.657544 35 H 2.779604 4.059122 5.017344 5.077711 4.123398 36 H 7.339681 8.356195 9.643575 10.074240 9.256242 37 H 8.399617 9.209633 10.580983 11.231592 10.587075 38 H 10.114327 10.697133 12.085290 12.919099 12.451589 39 H 8.179978 8.220356 9.508209 10.644505 10.622003 40 H 5.925521 6.159414 7.501990 8.514016 8.353365 41 H 2.152340 1.081697 2.147812 3.409332 3.875731 42 H 3.921118 3.412646 2.151241 1.083759 2.167695 43 H 3.419270 3.877598 3.384430 2.167666 1.083980 44 H 2.763381 4.020615 4.963465 5.023159 4.082956 45 H 3.476500 4.508083 5.735826 6.163266 5.456431 46 H 3.342931 3.674584 4.752089 5.456887 5.238680 47 H 4.027008 4.747823 5.658045 5.979264 5.423413 48 H 2.687748 3.215540 3.949027 4.255571 3.864445 31 32 33 34 35 31 C 0.000000 32 H 6.481430 0.000000 33 H 3.160397 4.169410 0.000000 34 H 4.452835 5.084555 5.046546 0.000000 35 H 2.851784 7.157485 4.801799 3.491114 0.000000 36 H 7.895837 8.848407 8.574155 5.258540 5.223338 37 H 9.207541 8.548631 9.352652 5.685969 6.846344 38 H 11.101489 9.311653 10.992963 7.071232 8.969750 39 H 9.476418 7.514737 9.589306 5.034503 8.100080 40 H 7.158956 6.565127 7.659229 2.766793 5.645192 41 H 3.373571 5.320379 4.367926 3.192651 4.540826 42 H 3.394387 7.989326 4.955280 6.955432 6.084026 43 H 2.138659 7.997126 4.152201 6.577417 4.593871 44 H 2.832251 5.172516 2.672999 3.655833 2.563558 45 H 4.125059 4.623703 3.786973 2.567296 3.040538 46 H 4.264038 7.492333 6.346337 2.675180 3.066906 47 H 4.446247 8.655880 6.894424 3.899907 2.515223 48 H 3.082096 7.938056 5.820988 3.767034 2.478388 36 37 38 39 40 36 H 0.000000 37 H 2.307505 0.000000 38 H 4.715609 2.456797 0.000000 39 H 6.317029 4.963698 4.310978 0.000000 40 H 4.778333 4.305654 4.962821 2.471783 0.000000 41 H 8.259938 8.878047 10.162954 7.379252 5.476248 42 H 11.135729 12.313853 13.990457 11.620595 9.532641 43 H 9.764886 11.231803 13.200269 11.583554 9.271780 44 H 6.048074 7.156795 9.107902 8.320513 6.121447 45 H 4.872244 5.595913 7.402278 6.688178 4.610316 46 H 5.834776 6.905291 8.485065 6.414748 4.083665 47 H 5.385410 6.973071 8.876222 7.571488 5.188529 48 H 6.721960 8.137247 9.952452 8.122107 5.739098 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959259 2.527141 0.000000 44 H 4.507534 6.023906 4.558079 0.000000 45 H 4.587559 7.222307 6.105981 1.770755 0.000000 46 H 3.520453 6.409365 6.070495 4.785329 4.436962 47 H 4.920118 6.891176 6.000076 4.917677 4.848373 48 H 3.580903 5.150068 4.557045 4.432684 4.762505 46 47 48 46 H 0.000000 47 H 1.774656 0.000000 48 H 1.774580 1.770101 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): 0.2268755 0.0712127 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0256953580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.000056 0.000013 -0.000017 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1361 741. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-15 for 3667 731. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 0.000002121 0.000001527 2 9 0.000000716 0.000002172 0.000001256 3 9 -0.000001636 -0.000000824 -0.000001327 4 8 -0.000000898 0.000000021 -0.000001402 5 7 0.000000396 -0.000001029 -0.000002047 6 7 0.000002990 0.000001314 -0.000000129 7 7 0.000003030 -0.000002887 -0.000001441 8 7 -0.000001443 0.000000472 0.000000438 9 7 -0.000000998 -0.000003019 -0.000003042 10 6 0.000003823 -0.000003358 0.000000622 11 6 0.000001272 0.000000102 0.000002746 12 6 0.000001375 -0.000001424 -0.000000388 13 6 0.000000277 0.000001168 0.000000221 14 6 -0.000000643 0.000000372 0.000001544 15 6 -0.000002292 0.000002462 0.000001019 16 6 0.000001271 0.000001583 0.000000776 17 6 -0.000000331 0.000001685 0.000000822 18 6 0.000000723 0.000000554 -0.000000208 19 6 0.000001320 -0.000003767 -0.000000920 20 6 -0.000000068 -0.000000424 0.000000349 21 6 0.000000896 -0.000000450 -0.000000836 22 6 0.000001118 -0.000001281 -0.000001579 23 6 -0.000000751 -0.000001636 -0.000001156 24 6 -0.000001370 -0.000001559 -0.000001487 25 6 -0.000000517 -0.000001488 -0.000000492 26 6 -0.000000735 0.000000576 0.000000624 27 6 -0.000000323 -0.000000332 -0.000001000 28 6 -0.000002662 0.000000121 0.000001136 29 6 -0.000000843 0.000001028 -0.000000145 30 6 0.000000152 0.000001234 0.000000706 31 6 -0.000000733 0.000001307 0.000001529 32 1 0.000003331 -0.000002443 -0.000001363 33 1 0.000001975 0.000000236 0.000000180 34 1 -0.000000691 -0.000000597 0.000000526 35 1 -0.000000517 0.000002540 0.000001059 36 1 0.000000612 0.000001600 0.000001577 37 1 0.000000711 0.000000449 0.000000600 38 1 0.000000967 -0.000001264 -0.000000253 39 1 -0.000000866 -0.000002780 -0.000001930 40 1 -0.000001057 -0.000001014 -0.000001291 41 1 -0.000001478 -0.000000554 -0.000000749 42 1 -0.000001521 0.000000992 0.000000254 43 1 -0.000000609 0.000002372 0.000001309 44 1 0.000001193 0.000001409 0.000000379 45 1 0.000001766 0.000000305 0.000000750 46 1 -0.000002135 0.000000754 0.000000217 47 1 -0.000002710 0.000001535 0.000000889 48 1 -0.000002266 0.000001648 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001453 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 0.000001951 RMS 0.000000382 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= -3.84D-10 DEPred=-5.86D-10 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.99D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00068 0.00210 0.00231 0.00377 0.00430 Eigenvalues --- 0.00790 0.00906 0.01281 0.01502 0.01581 Eigenvalues --- 0.01739 0.01814 0.01928 0.01999 0.02020 Eigenvalues --- 0.02082 0.02090 0.02119 0.02129 0.02131 Eigenvalues --- 0.02137 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02241 0.02328 Eigenvalues --- 0.02421 0.02440 0.03107 0.04335 0.04452 Eigenvalues --- 0.04806 0.05077 0.05215 0.05475 0.05525 Eigenvalues --- 0.05596 0.05888 0.06613 0.06804 0.06857 Eigenvalues --- 0.07378 0.08385 0.08458 0.09688 0.12017 Eigenvalues --- 0.14281 0.15761 0.15924 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16047 0.16067 0.16365 0.17104 0.18191 Eigenvalues --- 0.18999 0.19185 0.19899 0.21997 0.22145 Eigenvalues --- 0.22247 0.22899 0.23007 0.23376 0.23689 Eigenvalues --- 0.23924 0.24103 0.24645 0.24804 0.24956 Eigenvalues --- 0.24997 0.25207 0.25343 0.25779 0.26379 Eigenvalues --- 0.27010 0.28135 0.28729 0.29449 0.29512 Eigenvalues --- 0.31788 0.32262 0.33989 0.34335 0.34497 Eigenvalues --- 0.34552 0.34796 0.34946 0.35212 0.35343 Eigenvalues --- 0.35385 0.35408 0.35465 0.35479 0.35513 Eigenvalues --- 0.35708 0.35881 0.35946 0.36045 0.37074 Eigenvalues --- 0.37696 0.38644 0.40769 0.41231 0.41871 Eigenvalues --- 0.42429 0.43346 0.44807 0.45171 0.45192 Eigenvalues --- 0.45907 0.46175 0.46284 0.46796 0.47190 Eigenvalues --- 0.47438 0.48325 0.48774 0.49756 0.50907 Eigenvalues --- 0.51715 0.51972 0.53339 0.54350 0.58405 Eigenvalues --- 0.63632 0.64051 1.26447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.37000109D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74442 0.34518 -0.08354 -0.11735 0.11129 Iteration 1 RMS(Cart)= 0.00001641 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46830 0.00000 0.00000 0.00000 0.00000 2.46830 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20024 0.00000 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3.14016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.171305D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977071 7.982270 6.709824 2 9 0 -1.990026 10.824638 2.785424 3 9 0 2.388492 9.336288 -0.083327 4 8 0 1.104706 8.427029 4.470843 5 7 0 1.120823 11.247627 5.075242 6 7 0 2.165742 10.973440 5.904520 7 7 0 2.660331 12.732544 4.557153 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756791 4.161515 12.007655 10 6 0 3.056722 11.888842 5.552463 11 6 0 1.438537 12.295610 4.284513 12 6 0 -0.095022 10.449802 5.109913 13 6 0 -0.041587 9.199791 4.173354 14 6 0 -1.346420 8.339803 4.380695 15 6 0 -1.371883 7.107162 3.452858 16 6 0 -1.471213 7.890680 5.817912 17 6 0 -2.190298 7.271021 8.072249 18 6 0 -0.870225 7.017318 7.791517 19 6 0 2.973690 4.646760 11.295673 20 6 0 0.117808 6.414416 8.703674 21 6 0 -0.128087 6.321121 10.085747 22 6 0 0.800975 5.740821 10.937755 23 6 0 2.010309 5.243243 10.420288 24 6 0 2.271086 5.336923 9.042640 25 6 0 1.332257 5.916645 8.199058 26 6 0 0.080801 9.646591 2.713136 27 6 0 1.194291 9.282105 1.947555 28 6 0 1.298682 9.705552 0.628709 29 6 0 0.330841 10.490272 0.015452 30 6 0 -0.784578 10.861479 0.765547 31 6 0 -0.886350 10.438102 2.083549 32 1 0 4.022570 11.954085 6.034927 33 1 0 0.760748 12.703083 3.548258 34 1 0 0.928392 7.982467 5.324588 35 1 0 -2.204447 8.973645 4.145263 36 1 0 -2.740864 7.066724 8.978396 37 1 0 -1.045784 6.718689 10.504903 38 1 0 0.600894 5.677295 12.001501 39 1 0 3.202700 4.953642 8.641225 40 1 0 1.532153 5.980330 7.136265 41 1 0 1.970852 8.670134 2.386319 42 1 0 0.448183 10.800093 -1.016428 43 1 0 -1.573664 11.472479 0.342421 44 1 0 -0.935144 11.090011 4.839309 45 1 0 -0.223096 10.126138 6.142965 46 1 0 -0.492974 6.482269 3.625830 47 1 0 -2.267333 6.509908 3.642840 48 1 0 -1.382133 7.413097 2.404319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945122 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676724 4.262221 4.818229 0.000000 5 N 5.488820 3.885816 5.645444 2.884672 0.000000 6 N 6.003677 5.198203 6.211618 3.108928 1.361887 7 N 7.679804 5.329629 5.756953 4.578742 2.200791 8 N 2.569060 5.293872 7.454478 2.793358 4.436420 9 N 9.381368 12.746475 13.222797 9.057134 10.257663 10 C 7.280621 5.853093 6.222876 4.118788 2.094421 11 C 6.632090 4.020705 5.360786 3.887426 1.350726 12 C 4.117601 3.022381 5.863232 2.437082 1.454650 13 C 4.066092 2.891867 4.903392 1.414089 2.521554 14 C 2.865606 3.022172 5.905086 2.454333 3.876226 15 C 3.735006 3.827166 5.622635 2.985270 5.097958 16 C 1.752570 4.251266 7.198037 2.955947 4.305729 17 C 1.726583 6.373290 9.578313 5.016327 5.979881 18 C 2.557340 6.388318 8.832328 4.112725 5.407211 19 C 8.219926 11.628800 12.321355 8.022583 9.257339 20 C 4.001484 7.675852 9.534398 4.789722 6.126295 21 C 4.719426 8.777426 10.901123 6.122236 7.136904 22 C 6.096977 10.004768 11.700934 7.009202 8.049614 23 C 6.792920 10.268680 11.279272 6.808267 8.087851 24 C 6.323214 9.350125 9.964536 5.640081 7.211087 25 C 5.005490 8.027041 9.022611 4.500377 6.182419 26 C 5.300383 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665739 3.694739 28 C 7.630971 4.088933 1.353158 4.053917 4.709701 29 C 7.876990 3.629182 2.361221 4.970549 5.176788 30 C 6.959260 2.352523 3.621487 4.819249 4.727911 31 C 5.639561 1.363869 4.078472 3.702417 3.692466 32 H 8.076247 6.927209 6.852452 4.837397 3.136911 33 H 6.800946 3.417196 5.212798 4.387950 2.140020 34 H 4.143853 4.800255 5.762835 0.978571 3.280316 35 H 2.856001 2.306797 6.253605 3.369761 4.134402 36 H 2.457730 7.282759 10.657206 6.079216 6.901246 37 H 4.441748 8.794359 11.434889 6.629699 7.395044 38 H 6.790920 10.869411 12.752522 8.032787 8.903482 39 H 7.147899 9.783833 9.797363 5.818769 7.527595 40 H 4.952041 7.402897 8.007389 3.643284 5.671105 41 H 6.606648 4.526557 2.591782 2.270364 3.820514 42 H 8.908841 4.516585 2.603497 6.014366 6.145012 43 H 7.395602 2.561507 4.521421 5.787253 5.450726 44 H 4.162492 2.324144 6.193097 3.374645 2.075454 45 H 3.535799 3.857852 6.797864 2.728739 2.050338 46 H 4.234591 4.669434 5.496009 2.654943 5.235817 47 H 3.475338 4.407829 6.599200 3.966307 5.998113 48 H 4.626571 3.486171 4.909650 3.388650 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270344 0.000000 8 N 4.517220 6.518132 0.000000 9 N 9.283426 11.409414 7.655398 0.000000 10 C 1.325047 1.363672 5.823714 10.093125 0.000000 11 C 2.213907 1.325905 5.737633 11.453589 2.095633 12 C 2.452887 3.620556 3.404732 10.097418 3.492875 13 C 3.318896 4.464080 2.998372 10.059232 4.328101 14 C 4.646866 5.948223 2.487700 10.083222 5.775497 15 C 5.785633 7.008791 3.188105 10.400225 6.847288 16 C 4.768475 6.488669 1.306166 8.919171 6.046318 17 C 6.114086 8.106340 2.313803 7.779737 7.429994 18 C 5.331862 7.455853 1.386407 6.880458 6.645752 19 C 8.351299 10.530230 6.508482 1.164314 9.243328 20 C 5.728350 7.973506 2.472733 5.406851 6.966827 21 C 6.662461 8.913303 3.748187 4.842509 7.854501 22 C 7.387581 9.646423 4.895490 3.517916 8.478675 23 C 7.297361 9.533547 5.108922 2.596164 8.303896 24 C 6.452070 8.658309 4.265587 3.518553 7.464998 25 C 5.615228 7.841157 2.881260 4.843991 6.756137 26 C 4.036390 4.424645 4.460191 11.401186 4.684610 27 C 4.411564 4.567800 5.222186 11.575510 4.822767 28 C 5.494862 5.142901 6.572266 12.894147 5.665757 29 C 6.187200 5.575066 7.248042 13.985822 6.328105 30 C 5.926717 5.453858 6.725101 13.852745 6.222992 31 C 4.919520 4.895113 5.396876 12.627041 5.448470 32 H 2.103920 2.155344 6.450418 9.821825 1.081615 33 H 3.243092 2.151082 6.225576 12.389352 3.154571 34 H 3.288355 5.113883 1.945137 8.201396 4.454378 35 H 5.117882 6.161578 3.328857 10.977711 6.177255 36 H 6.984692 8.990096 3.357234 7.735384 8.282623 37 H 7.041330 9.234580 4.089909 5.644654 8.251527 38 H 8.226243 10.461173 5.853308 3.501044 9.284638 39 H 6.693489 8.802563 4.902847 3.502475 7.593336 40 H 5.181677 7.315532 2.533578 5.655753 6.304225 41 H 4.209625 4.657368 4.971665 10.774383 4.643669 42 H 7.132992 6.300220 8.320396 14.988139 7.151235 43 H 6.720799 6.105607 7.482689 14.762845 6.982719 44 H 3.280817 3.962950 4.100717 11.018325 4.133003 45 H 2.545844 4.197893 2.793193 9.263412 3.770016 46 H 5.694894 7.062339 3.013223 9.679947 6.748577 47 H 6.685093 7.989934 3.477145 10.572376 7.805456 48 H 6.124938 7.019454 4.197171 11.366854 7.046030 11 12 13 14 15 11 C 0.000000 12 C 2.537734 0.000000 13 C 3.433252 1.562858 0.000000 14 C 4.838765 2.559268 1.576438 0.000000 15 C 5.959036 3.943279 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542080 1.510920 2.493442 17 C 7.263738 4.823927 4.851649 3.934718 4.694191 18 C 6.744614 4.424238 4.305918 3.689097 4.368489 19 C 10.488945 9.019752 8.974932 8.950913 9.297706 20 C 7.474072 5.407842 5.320481 4.953709 5.501832 21 C 8.473674 6.465758 6.576520 6.173090 6.794124 22 C 9.361483 7.545930 7.644050 7.372995 7.912767 23 C 9.365390 7.729215 7.673899 7.571856 7.966084 24 C 8.470905 6.870687 6.631753 6.620979 6.902943 25 C 7.485062 5.668285 5.373340 5.256130 5.590717 26 C 3.366003 2.533891 1.531942 2.554488 3.017645 27 C 3.821288 3.609203 2.547224 3.641883 3.685317 28 C 4.482506 4.751579 3.823169 4.789491 4.675400 29 C 4.765619 5.112390 4.369462 5.147141 5.114730 30 C 4.402511 4.417973 3.863469 4.443401 4.654188 31 C 3.701308 3.128133 2.571833 3.145060 3.633994 32 H 3.139715 4.480299 5.250615 6.680237 7.698043 33 H 1.080511 2.872000 3.647951 4.916433 5.989286 34 H 4.466006 2.679777 1.935995 2.488652 3.092054 35 H 4.932157 2.749411 2.174832 1.092426 2.157858 36 H 8.175645 5.780213 5.909695 4.970318 5.692743 37 H 8.715913 6.628052 6.874066 6.342264 7.070261 38 H 10.200767 8.411606 8.608173 8.304076 8.889076 39 H 8.717666 7.317985 6.965418 7.093144 7.244557 40 H 6.929936 5.170105 4.649777 4.631032 4.823968 41 H 4.126812 3.853961 2.742980 3.884706 3.841128 42 H 5.596190 6.160342 5.452951 6.196979 6.076585 43 H 5.029015 5.095216 4.710458 5.115951 5.363910 44 H 2.719491 1.090366 2.194282 2.818354 4.239821 45 H 3.304765 1.090118 2.184132 2.749263 4.203642 46 H 6.161131 4.254667 2.808640 2.179134 1.092196 47 H 6.900693 4.732230 3.531410 2.177390 1.092994 48 H 5.943925 4.265967 2.849355 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609981 2.541618 1.473679 4.242538 0.000000 21 C 4.741510 3.034666 2.509772 3.726717 1.406874 22 C 5.999794 4.415920 3.784332 2.458813 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958461 3.775827 2.458890 2.431562 25 C 4.174460 3.776084 2.495696 3.727725 1.406165 26 C 3.889937 6.286599 5.797196 10.345389 6.806973 27 C 4.901085 7.280919 6.598740 10.584894 7.418059 28 C 6.155803 8.573576 7.952142 11.923973 8.799494 29 C 6.608617 9.035027 8.600648 12.975927 9.599125 30 C 5.901145 8.261679 8.009317 12.791828 9.143552 31 C 4.558168 6.898929 6.654541 11.545682 7.811814 32 H 6.836666 8.042481 7.169150 9.064910 7.284044 33 H 5.769940 7.660449 7.279646 11.394029 8.157145 34 H 2.451509 4.216874 3.201917 7.138911 3.812355 35 H 2.123252 4.280228 4.347704 9.831755 5.720283 36 H 3.504222 1.079797 2.215945 6.624358 2.944993 37 H 4.849993 2.744592 2.735409 4.590683 2.165860 38 H 6.886906 5.076390 4.656589 2.681483 3.413558 39 H 6.200222 5.897322 4.644295 2.681925 3.413842 40 H 3.795748 4.049517 2.697428 4.599686 2.155360 41 H 4.922519 7.183488 6.326111 9.826995 6.959240 42 H 7.671829 10.100494 9.676129 13.993910 10.668818 43 H 6.543759 8.819452 8.708175 13.683661 9.917441 44 H 3.388326 5.158682 5.030564 9.923663 6.156558 45 H 2.580839 3.967836 3.577885 8.172724 4.522204 46 H 2.783128 4.824281 4.216817 8.614717 5.114896 47 H 2.696531 4.494986 4.406915 9.460734 5.595539 48 H 3.447991 5.727019 5.425918 10.280175 6.552027 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419876 2.795288 2.418075 1.388923 0.000000 26 C 8.090599 9.133349 9.083649 7.964497 6.750851 27 C 8.760495 9.670526 9.421544 8.189272 7.101172 28 C 10.145226 11.056366 10.783952 9.530200 8.465644 29 C 10.908863 11.919523 11.773383 10.574104 9.428272 30 C 10.388069 11.498215 11.514773 10.409998 9.175482 31 C 9.031040 10.164078 10.241016 9.188056 7.922452 32 H 8.085009 8.545235 8.265348 7.476688 6.954993 33 H 9.179229 10.152802 10.219365 9.312876 8.246958 34 H 5.152170 6.045565 5.885580 4.756641 3.562767 35 H 6.829093 8.100720 8.429472 7.565741 6.187631 36 H 2.934068 4.259311 5.289403 5.302450 4.303529 37 H 1.084398 2.134035 3.394673 3.879319 3.408118 38 H 2.148497 1.084262 2.162195 3.414711 3.879530 39 H 3.879534 3.414965 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318931 9.114634 8.734403 7.450305 6.463548 42 H 11.985473 12.985499 12.810827 11.591118 10.466844 43 H 11.115691 12.278107 12.377869 11.319052 10.051787 44 H 7.135739 8.295721 8.602773 7.813189 6.572118 45 H 5.480211 6.577974 6.864856 6.129081 4.936241 46 H 6.472221 7.462459 7.346174 6.188188 4.956391 47 H 6.791397 7.951213 8.113967 7.150592 5.836791 48 H 7.859350 8.965601 8.970657 7.856450 6.571627 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389086 0.000000 29 C 2.837572 2.436850 1.388736 0.000000 30 C 2.453148 2.794188 2.386392 1.394487 0.000000 31 C 1.399375 2.384091 2.725354 2.400270 1.388069 32 H 5.647687 5.643159 6.457759 7.211497 7.215873 33 H 3.240663 3.801749 4.218806 4.190712 3.677366 34 H 3.210514 3.628238 5.015717 5.901956 5.657547 35 H 2.779605 4.059124 5.017346 5.077715 4.123400 36 H 7.339686 8.356200 9.643579 10.074245 9.256247 37 H 8.399609 9.209627 10.580976 11.231585 10.587067 38 H 10.114324 10.697131 12.085287 12.919097 12.451585 39 H 8.179992 8.220372 9.508225 10.644520 10.622016 40 H 5.925535 6.159430 7.502004 8.514030 8.353377 41 H 2.152340 1.081697 2.147811 3.409333 3.875730 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877598 3.384430 2.167666 1.083980 44 H 2.763371 4.020604 4.963452 5.023147 4.082945 45 H 3.476499 4.508085 5.735827 6.163266 5.456429 46 H 3.342928 3.674582 4.752086 5.456885 5.238677 47 H 4.027017 4.747832 5.658055 5.979276 5.423426 48 H 2.687758 3.215554 3.949039 4.255582 3.864452 31 32 33 34 35 31 C 0.000000 32 H 6.481442 0.000000 33 H 3.160450 4.169413 0.000000 34 H 4.452838 5.084513 5.046550 0.000000 35 H 2.851786 7.157485 4.801823 3.491120 0.000000 36 H 7.895843 8.848409 8.574161 5.258549 5.223338 37 H 9.207532 8.548582 9.352616 5.685962 6.846338 38 H 11.101484 9.311604 10.992933 7.071226 8.969746 39 H 9.476431 7.514730 9.589331 5.034515 8.100083 40 H 7.158968 6.565125 7.659260 2.766813 5.645194 41 H 3.373571 5.320359 4.367966 3.192653 4.540829 42 H 3.394388 7.989339 4.955342 6.955436 6.084029 43 H 2.138659 7.997149 4.152258 6.577420 4.593873 44 H 2.832240 5.172529 2.672988 3.655830 2.563559 45 H 4.125056 4.623715 3.786964 2.567292 3.040527 46 H 4.264035 7.492306 6.346366 2.675192 3.066906 47 H 4.446258 8.655866 6.894464 3.899918 2.515231 48 H 3.082101 7.938054 5.821038 3.767051 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.307520 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317021 4.963698 4.310977 0.000000 40 H 4.778323 4.305654 4.962821 2.471785 0.000000 41 H 8.259944 8.878042 10.162953 7.379269 5.476266 42 H 11.135733 12.313847 13.990455 11.620611 9.532654 43 H 9.764891 11.231794 13.200265 11.583567 9.271791 44 H 6.048099 7.156790 9.107903 8.320537 6.121471 45 H 4.872252 5.595894 7.402271 6.688205 4.610344 46 H 5.834772 6.905297 8.485069 6.414740 4.083654 47 H 5.385391 6.973068 8.876215 7.571464 5.188503 48 H 6.721950 8.137247 9.952452 8.122106 5.739094 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527140 0.000000 44 H 4.507525 6.023894 4.558069 0.000000 45 H 4.587564 7.222308 6.105978 1.770757 0.000000 46 H 3.520452 6.409363 6.070491 4.785325 4.436957 47 H 4.920125 6.891189 6.000088 4.917683 4.848366 48 H 3.580918 5.150078 4.557049 4.432683 4.762503 46 47 48 46 H 0.000000 47 H 1.774656 0.000000 48 H 1.774580 1.770102 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): 0.2268753 0.0712127 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0248888887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.000017 0.000001 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3704 3541. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 4.59D-15 for 3667 731. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000002279 0.000001539 2 9 0.000000542 0.000002078 0.000001507 3 9 -0.000001772 -0.000000765 -0.000001103 4 8 -0.000000541 -0.000000369 -0.000000991 5 7 0.000001558 0.000000133 -0.000000030 6 7 0.000002721 -0.000001750 -0.000000027 7 7 0.000002335 -0.000001487 -0.000000597 8 7 -0.000000695 0.000000622 0.000000359 9 7 -0.000000407 -0.000003350 -0.000002600 10 6 0.000001943 -0.000002215 -0.000000958 11 6 0.000002625 -0.000000960 0.000000090 12 6 0.000001316 0.000000018 0.000000388 13 6 0.000000132 0.000000635 0.000000686 14 6 -0.000000359 0.000001486 0.000001003 15 6 -0.000002252 0.000001843 0.000000666 16 6 0.000000017 0.000001001 0.000000714 17 6 0.000000189 0.000001581 0.000001039 18 6 0.000000097 0.000000390 0.000000088 19 6 0.000000346 -0.000003201 -0.000001553 20 6 -0.000000076 -0.000000274 0.000000027 21 6 0.000000648 -0.000000468 -0.000000150 22 6 0.000000584 -0.000001152 -0.000000928 23 6 -0.000000216 -0.000001903 -0.000001244 24 6 -0.000000979 -0.000001800 -0.000001623 25 6 -0.000000213 -0.000001384 -0.000000877 26 6 -0.000000526 0.000000462 0.000000365 27 6 -0.000000693 -0.000000327 -0.000000634 28 6 -0.000002108 0.000000214 0.000000213 29 6 -0.000001039 0.000000860 0.000000086 30 6 -0.000000262 0.000001433 0.000000905 31 6 -0.000000432 0.000001589 0.000000879 32 1 0.000002816 -0.000002779 -0.000001263 33 1 0.000002286 0.000000135 0.000000372 34 1 -0.000000915 -0.000000449 -0.000000155 35 1 -0.000000322 0.000002270 0.000001179 36 1 0.000000714 0.000001747 0.000001324 37 1 0.000001038 0.000000277 0.000000455 38 1 0.000000986 -0.000001213 -0.000000453 39 1 -0.000001010 -0.000002677 -0.000001944 40 1 -0.000001061 -0.000001153 -0.000000929 41 1 -0.000001428 -0.000000632 -0.000000704 42 1 -0.000001439 0.000000916 0.000000372 43 1 -0.000000359 0.000002237 0.000001444 44 1 0.000001574 0.000001216 0.000000937 45 1 0.000001444 0.000000247 0.000000594 46 1 -0.000002260 0.000000853 0.000000175 47 1 -0.000002336 0.000002109 0.000000904 48 1 -0.000002249 0.000001679 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003350 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 0.000000737 RMS 0.000000130 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.62D-10 DEPred=-1.17D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.13D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00074 0.00219 0.00231 0.00388 0.00445 Eigenvalues --- 0.00811 0.00907 0.01287 0.01483 0.01579 Eigenvalues --- 0.01740 0.01821 0.01964 0.02000 0.02021 Eigenvalues --- 0.02082 0.02090 0.02122 0.02129 0.02133 Eigenvalues --- 0.02138 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02240 0.02323 Eigenvalues --- 0.02421 0.02441 0.03108 0.04330 0.04631 Eigenvalues --- 0.04804 0.05097 0.05306 0.05511 0.05578 Eigenvalues --- 0.05695 0.05881 0.06616 0.06796 0.06974 Eigenvalues --- 0.07381 0.08313 0.08390 0.09697 0.12409 Eigenvalues --- 0.14594 0.15771 0.15878 0.15949 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16013 0.16064 0.16204 0.17176 0.18198 Eigenvalues --- 0.19019 0.19450 0.20280 0.21979 0.22102 Eigenvalues --- 0.22349 0.22894 0.23010 0.23447 0.23680 Eigenvalues --- 0.23897 0.24126 0.24654 0.24823 0.24953 Eigenvalues --- 0.24994 0.25256 0.25339 0.25774 0.26466 Eigenvalues --- 0.26996 0.28133 0.28751 0.29381 0.29771 Eigenvalues --- 0.31862 0.33288 0.33992 0.34336 0.34476 Eigenvalues --- 0.34505 0.34772 0.34948 0.35204 0.35338 Eigenvalues --- 0.35384 0.35413 0.35467 0.35485 0.35504 Eigenvalues --- 0.35695 0.35840 0.36000 0.36150 0.36914 Eigenvalues --- 0.37712 0.38583 0.40544 0.41235 0.41838 Eigenvalues --- 0.42427 0.43397 0.44269 0.44824 0.45307 Eigenvalues --- 0.45893 0.46204 0.46247 0.46748 0.47102 Eigenvalues --- 0.47436 0.48473 0.48699 0.49779 0.50806 Eigenvalues --- 0.51695 0.51798 0.53083 0.54178 0.57966 Eigenvalues --- 0.63325 0.64885 1.25908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.01366540D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87985 0.09343 0.03673 -0.01726 0.00725 Iteration 1 RMS(Cart)= 0.00001943 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46830 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 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0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D111 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.148617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977063 7.982298 6.709837 2 9 0 -1.990021 10.824636 2.785421 3 9 0 2.388493 9.336271 -0.083327 4 8 0 1.104708 8.427034 4.470850 5 7 0 1.120820 11.247642 5.075235 6 7 0 2.165742 10.973466 5.904513 7 7 0 2.660319 12.732564 4.557132 8 7 0 -0.490539 7.369515 6.505472 9 7 0 3.756780 4.161477 12.007645 10 6 0 3.056715 11.888871 5.552448 11 6 0 1.438528 12.295621 4.284497 12 6 0 -0.095021 10.449811 5.109911 13 6 0 -0.041583 9.199796 4.173357 14 6 0 -1.346416 8.339809 4.380701 15 6 0 -1.371878 7.107164 3.452869 16 6 0 -1.471209 7.890691 5.817920 17 6 0 -2.190292 7.271044 8.072261 18 6 0 -0.870222 7.017326 7.791524 19 6 0 2.973682 4.646729 11.295667 20 6 0 0.117808 6.414415 8.703678 21 6 0 -0.128097 6.321091 10.085748 22 6 0 0.800963 5.740782 10.937752 23 6 0 2.010304 5.243223 10.420285 24 6 0 2.271090 5.336930 9.042641 25 6 0 1.332264 5.916660 8.199062 26 6 0 0.080805 9.646589 2.713137 27 6 0 1.194294 9.282099 1.947558 28 6 0 1.298684 9.705539 0.628709 29 6 0 0.330842 10.490256 0.015448 30 6 0 -0.784576 10.861466 0.765542 31 6 0 -0.886346 10.438096 2.083547 32 1 0 4.022564 11.954123 6.034910 33 1 0 0.760736 12.703085 3.548239 34 1 0 0.928388 7.982471 5.324594 35 1 0 -2.204443 8.973651 4.145267 36 1 0 -2.740856 7.066757 8.978411 37 1 0 -1.045801 6.718643 10.504904 38 1 0 0.600873 5.677234 12.001495 39 1 0 3.202711 4.953662 8.641226 40 1 0 1.532169 5.980366 7.136272 41 1 0 1.970856 8.670131 2.386324 42 1 0 0.448183 10.800070 -1.016433 43 1 0 -1.573662 11.472465 0.342415 44 1 0 -0.935145 11.090016 4.839305 45 1 0 -0.223092 10.126151 6.142965 46 1 0 -0.492968 6.482273 3.625845 47 1 0 -2.267327 6.509909 3.642853 48 1 0 -1.382128 7.413094 2.404328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945117 0.000000 3 F 8.761821 5.442089 0.000000 4 O 4.676720 4.262220 4.818230 0.000000 5 N 5.488811 3.885810 5.645449 2.884679 0.000000 6 N 6.003672 5.198198 6.211622 3.108938 1.361888 7 N 7.679794 5.329617 5.756957 4.578750 2.200790 8 N 2.569060 5.293873 7.454477 2.793358 4.436432 9 N 9.381369 12.746484 13.222795 9.057138 10.257697 10 C 7.280614 5.853083 6.222881 4.118798 2.094420 11 C 6.632079 4.020693 5.360791 3.887432 1.350726 12 C 4.117591 3.022379 5.863235 2.437083 1.454650 13 C 4.066088 2.891865 4.903392 1.414089 2.521555 14 C 2.865606 3.022170 5.905084 2.454332 3.876226 15 C 3.735012 3.827164 5.622632 2.985268 5.097958 16 C 1.752570 4.251264 7.198035 2.955945 4.305731 17 C 1.726583 6.373288 9.578311 5.016323 5.979880 18 C 2.557341 6.388319 8.832327 4.112724 5.407222 19 C 8.219928 11.628808 12.321353 8.022586 9.257372 20 C 4.001485 7.675856 9.534396 4.789723 6.126314 21 C 4.719427 8.777440 10.901129 6.122244 7.136942 22 C 6.096977 10.004782 11.700938 7.009210 8.049654 23 C 6.792922 10.268687 11.279270 6.808270 8.087880 24 C 6.323216 9.350123 9.964527 5.640076 7.211100 25 C 5.005492 8.027037 9.022601 4.500370 6.182425 26 C 5.300380 2.383557 3.638946 2.371760 3.037188 27 C 6.462895 3.636111 2.356594 2.665739 3.694743 28 C 7.630969 4.088932 1.353158 4.053917 4.709703 29 C 7.876987 3.629182 2.361221 4.970549 5.176789 30 C 6.959257 2.352523 3.621486 4.819249 4.727908 31 C 5.639557 1.363869 4.078472 3.702416 3.692462 32 H 8.076243 6.927200 6.852457 4.837408 3.136911 33 H 6.800932 3.417182 5.212802 4.387954 2.140021 34 H 4.143845 4.800251 5.762836 0.978572 3.280328 35 H 2.856001 2.306795 6.253603 3.369759 4.134399 36 H 2.457730 7.282756 10.657204 6.079212 6.901241 37 H 4.441748 8.794382 11.434902 6.629713 7.395092 38 H 6.790919 10.869430 12.752531 8.032799 8.903532 39 H 7.147901 9.783826 9.797348 5.818759 7.527599 40 H 4.952044 7.402883 8.007372 3.643265 5.671092 41 H 6.606647 4.526557 2.591783 2.270365 3.820519 42 H 8.908838 4.516585 2.603497 6.014366 6.145012 43 H 7.395597 2.561506 4.521421 5.787252 5.450721 44 H 4.162479 2.324141 6.193101 3.374646 2.075453 45 H 3.535789 3.857852 6.797867 2.728739 2.050339 46 H 4.234596 4.669432 5.496005 2.654939 5.235818 47 H 3.475348 4.407829 6.599196 3.966304 5.998114 48 H 4.626577 3.486171 4.909645 3.388649 5.301156 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517238 6.518146 0.000000 9 N 9.283470 11.409465 7.655399 0.000000 10 C 1.325047 1.363672 5.823731 10.093180 0.000000 11 C 2.213907 1.325905 5.737643 11.453629 2.095632 12 C 2.452887 3.620556 3.404739 10.097438 3.492874 13 C 3.318899 4.464080 2.998375 10.059239 4.328102 14 C 4.646870 5.948222 2.487700 10.083221 5.775499 15 C 5.785638 7.008790 3.188099 10.400212 6.847291 16 C 4.768481 6.488670 1.306165 8.919171 6.046322 17 C 6.114089 8.106340 2.313803 7.779738 7.429998 18 C 5.331878 7.455867 1.386407 6.880459 6.645769 19 C 8.351341 10.530278 6.508483 1.164314 9.243380 20 C 5.728377 7.973532 2.472733 5.406852 6.966857 21 C 6.662507 8.913351 3.748190 4.842509 7.854553 22 C 7.387631 9.646477 4.895492 3.517916 8.478733 23 C 7.297400 9.533589 5.108923 2.596164 8.303942 24 C 6.452091 8.658330 4.265585 3.518553 7.465024 25 C 5.615240 7.841169 2.881257 4.843991 6.756153 26 C 4.036390 4.424642 4.460192 11.401190 4.684608 27 C 4.411568 4.567802 5.222186 11.575512 4.822769 28 C 5.494864 5.142902 6.572265 12.894148 5.665758 29 C 6.187199 5.575061 7.248041 13.985825 6.328102 30 C 5.926714 5.453848 6.725101 13.852749 6.222985 31 C 4.919517 4.895104 5.396877 12.627047 5.448463 32 H 2.103920 2.155344 6.450438 9.821891 1.081615 33 H 3.243093 2.151081 6.225584 12.389387 3.154571 34 H 3.288373 5.113898 1.945134 8.201401 4.454396 35 H 5.117883 6.161572 3.328858 10.977714 6.177253 36 H 6.984692 8.990092 3.357233 7.735386 8.282622 37 H 7.041386 9.234639 4.089914 5.644654 8.251588 38 H 8.226304 10.461239 5.853312 3.501044 9.284708 39 H 6.693499 8.802574 4.902844 3.502475 7.593351 40 H 5.181669 7.315522 2.533572 5.655752 6.304219 41 H 4.209630 4.657374 4.971665 10.774382 4.643675 42 H 7.132992 6.300215 8.320395 14.988141 7.151232 43 H 6.720795 6.105595 7.482689 14.762851 6.982709 44 H 3.280816 3.962947 4.100722 11.018345 4.133001 45 H 2.545846 4.197894 2.793203 9.263434 3.770017 46 H 5.694900 7.062341 3.013214 9.679930 6.748581 47 H 6.685099 7.989933 3.477138 10.572358 7.805460 48 H 6.124943 7.019452 4.197167 11.366842 7.046031 11 12 13 14 15 11 C 0.000000 12 C 2.537734 0.000000 13 C 3.433251 1.562858 0.000000 14 C 4.838761 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990696 2.542080 1.510920 2.493441 17 C 7.263735 4.823923 4.851647 3.934717 4.694192 18 C 6.744624 4.424244 4.305920 3.689097 4.368485 19 C 10.488982 9.019771 8.974939 8.950913 9.297694 20 C 7.474091 5.407854 5.320485 4.953709 5.501824 21 C 8.473713 6.465785 6.576533 6.173093 6.794114 22 C 9.361527 7.545957 7.644062 7.372997 7.912756 23 C 9.365423 7.729232 7.673905 7.571856 7.966074 24 C 8.470919 6.870691 6.631750 6.620976 6.902934 25 C 7.485068 5.668285 5.373336 5.256126 5.590710 26 C 3.366000 2.533891 1.531942 2.554487 3.017643 27 C 3.821289 3.609205 2.547224 3.641882 3.685315 28 C 4.482507 4.751581 3.823169 4.789490 4.675396 29 C 4.765616 5.112391 4.369462 5.147139 5.114726 30 C 4.402503 4.417973 3.863469 4.443399 4.654185 31 C 3.701300 3.128132 2.571832 3.145058 3.633992 32 H 3.139715 4.480299 5.250618 6.680241 7.698049 33 H 1.080511 2.872000 3.647948 4.916428 5.989280 34 H 4.466016 2.679779 1.935993 2.488646 3.092045 35 H 4.932150 2.749409 2.174832 1.092427 2.157859 36 H 8.175640 5.780207 5.909692 4.970318 5.692745 37 H 8.715964 6.628088 6.874085 6.342272 7.070253 38 H 10.200821 8.411640 8.608190 8.304080 8.889064 39 H 8.717671 7.317982 6.965410 7.093139 7.244549 40 H 6.929923 5.170089 4.649762 4.631025 4.823963 41 H 4.126816 3.853963 2.742981 3.884707 3.841127 42 H 5.596188 6.160344 5.452951 6.196977 6.076581 43 H 5.029005 5.095215 4.710457 5.115948 5.363906 44 H 2.719489 1.090367 2.194281 2.818350 4.239817 45 H 3.304766 1.090119 2.184132 2.749263 4.203642 46 H 6.161129 4.254665 2.808638 2.179133 1.092196 47 H 6.900690 4.732230 3.531410 2.177391 1.092994 48 H 5.943921 4.265966 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446036 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764410 6.629027 5.716148 0.000000 20 C 3.609982 2.541619 1.473680 4.242538 0.000000 21 C 4.741513 3.034664 2.509772 3.726717 1.406874 22 C 5.999796 4.415919 3.784332 2.458813 2.431371 23 C 6.349157 5.222096 4.284304 1.431850 2.810689 24 C 5.561054 4.958464 3.775827 2.458890 2.431562 25 C 4.174458 3.776087 2.495696 3.727725 1.406165 26 C 3.889936 6.286597 5.797197 10.345393 6.806975 27 C 4.901085 7.280917 6.598740 10.584896 7.418059 28 C 6.155801 8.573574 7.952141 11.923974 8.799494 29 C 6.608616 9.035024 8.600648 12.975929 9.599125 30 C 5.901143 8.261677 8.009317 12.791833 9.143553 31 C 4.558167 6.898927 6.654542 11.545688 7.811817 32 H 6.836674 8.042487 7.169171 9.064972 7.284079 33 H 5.769937 7.660444 7.279653 11.394061 8.157161 34 H 2.451502 4.216867 3.201914 7.138916 3.812356 35 H 2.123253 4.280228 4.347706 9.831758 5.720285 36 H 3.504222 1.079797 2.215946 6.624361 2.944994 37 H 4.849998 2.744587 2.735410 4.590683 2.165861 38 H 6.886909 5.076388 4.656589 2.681484 3.413558 39 H 6.200220 5.897326 4.644296 2.681924 3.413843 40 H 3.795744 4.049523 2.697429 4.599686 2.155360 41 H 4.922519 7.183486 6.326111 9.826994 6.959239 42 H 7.671827 10.100492 9.676128 13.993911 10.668818 43 H 6.543757 8.819449 8.708175 13.683666 9.917442 44 H 3.388323 5.158676 5.030568 9.923683 6.156568 45 H 2.580839 3.967832 3.577892 8.172745 4.522217 46 H 2.783126 4.824280 4.216810 8.614700 5.114885 47 H 2.696531 4.494988 4.406909 9.460718 5.595529 48 H 3.447991 5.727020 5.425915 10.280163 6.552021 21 22 23 24 25 21 C 0.000000 22 C 1.387739 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432245 1.405239 0.000000 25 C 2.419876 2.795288 2.418075 1.388923 0.000000 26 C 8.090610 9.133359 9.083652 7.964492 6.750844 27 C 8.760503 9.670534 9.421545 8.189264 7.101164 28 C 10.145233 11.056372 10.783952 9.530192 8.465635 29 C 10.908872 11.919531 11.773384 10.574097 9.428264 30 C 10.388080 11.498225 11.514776 10.409993 9.175475 31 C 9.031052 10.164090 10.241021 9.188052 7.922446 32 H 8.085067 8.545301 8.265403 7.476720 6.955014 33 H 9.179264 10.152841 10.219393 9.312887 8.246961 34 H 5.152177 6.045573 5.885584 4.756639 3.562761 35 H 6.829100 8.100726 8.429475 7.565740 6.187629 36 H 2.934063 4.259308 5.289405 5.302456 4.303535 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148496 1.084262 2.162195 3.414711 3.879530 39 H 3.879534 3.414964 2.161187 1.084409 2.149754 40 H 3.401761 3.878570 3.399520 2.143422 1.083302 41 H 8.318937 9.114640 8.734403 7.450297 6.463539 42 H 11.985481 12.985506 12.810828 11.591111 10.466836 43 H 11.115702 12.278118 12.377873 11.319047 10.051780 44 H 7.135764 8.295747 8.602790 7.813193 6.572117 45 H 5.480241 6.578003 6.864876 6.129087 4.936242 46 H 6.472207 7.462443 7.346158 6.188175 4.956381 47 H 6.791381 7.951195 8.113952 7.150582 5.836784 48 H 7.859343 8.965591 8.970647 7.856440 6.571619 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414859 1.389086 0.000000 29 C 2.837572 2.436850 1.388736 0.000000 30 C 2.453148 2.794188 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647686 5.643162 6.457760 7.211494 7.215866 33 H 3.240659 3.801750 4.218807 4.190709 3.677357 34 H 3.210513 3.628238 5.015716 5.901955 5.657544 35 H 2.779604 4.059123 5.017343 5.077712 4.123397 36 H 7.339684 8.356198 9.643576 10.074243 9.256244 37 H 8.399627 9.209642 10.580991 11.231602 10.587086 38 H 10.114339 10.697142 12.085298 12.919110 12.451601 39 H 8.179982 8.220359 9.508211 10.644507 10.622005 40 H 5.925519 6.159412 7.501986 8.514013 8.353361 41 H 2.152341 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167694 43 H 3.419270 3.877598 3.384430 2.167667 1.083980 44 H 2.763372 4.020607 4.963455 5.023149 4.082946 45 H 3.476500 4.508087 5.735828 6.163268 5.456430 46 H 3.342925 3.674579 4.752082 5.456881 5.238673 47 H 4.027016 4.747829 5.658051 5.979273 5.423423 48 H 2.687757 3.215551 3.949035 4.255577 3.864448 31 32 33 34 35 31 C 0.000000 32 H 6.481436 0.000000 33 H 3.160440 4.169412 0.000000 34 H 4.452835 5.084534 5.046557 0.000000 35 H 2.851783 7.157484 4.801813 3.491115 0.000000 36 H 7.895840 8.848412 8.574153 5.258542 5.223339 37 H 9.207552 8.548650 9.352663 5.685974 6.846349 38 H 11.101501 9.311683 10.992983 7.071237 8.969754 39 H 9.476421 7.514752 9.589333 5.034509 8.100079 40 H 7.158953 6.565123 7.659246 2.766795 5.645187 41 H 3.373571 5.320366 4.367970 3.192655 4.540829 42 H 3.394388 7.989335 4.955340 6.955435 6.084026 43 H 2.138658 7.997140 4.152247 6.577417 4.593869 44 H 2.832240 5.172527 2.672987 3.655830 2.563553 45 H 4.125056 4.623716 3.786966 2.567294 3.040527 46 H 4.264032 7.492314 6.346361 2.675182 3.066906 47 H 4.446257 8.655872 6.894458 3.899909 2.515233 48 H 3.082100 7.938058 5.821031 3.767044 2.478388 36 37 38 39 40 36 H 0.000000 37 H 2.307505 0.000000 38 H 4.715609 2.456797 0.000000 39 H 6.317029 4.963698 4.310977 0.000000 40 H 4.778332 4.305654 4.962821 2.471784 0.000000 41 H 8.259942 8.878055 10.162962 7.379255 5.476248 42 H 11.135731 12.313864 13.990469 11.620598 9.532637 43 H 9.764887 11.231813 13.200282 11.583557 9.271776 44 H 6.048090 7.156826 9.107937 8.320534 6.121456 45 H 4.872246 5.595934 7.402307 6.688204 4.610329 46 H 5.834774 6.905284 8.485051 6.414729 4.083649 47 H 5.385396 6.973051 8.876194 7.571456 5.188503 48 H 6.721953 8.137242 9.952442 8.122096 5.739087 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527141 0.000000 44 H 4.507527 6.023897 4.558069 0.000000 45 H 4.587565 7.222309 6.105979 1.770758 0.000000 46 H 3.520450 6.409359 6.070488 4.785321 4.436955 47 H 4.920124 6.891184 6.000085 4.917680 4.848366 48 H 3.580917 5.150073 4.557045 4.432681 4.762504 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268753 0.0712125 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0244838300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000037 0.000002 0.000002 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3642 3396. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3695 3543. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 0.000002213 0.000001536 2 9 0.000000453 0.000002182 0.000001490 3 9 -0.000001943 -0.000000700 -0.000000957 4 8 -0.000000523 -0.000000291 -0.000000432 5 7 0.000001733 -0.000000483 0.000000109 6 7 0.000002203 -0.000001388 -0.000000523 7 7 0.000002659 -0.000001421 -0.000000544 8 7 -0.000000500 0.000000458 0.000000019 9 7 -0.000000099 -0.000003557 -0.000002327 10 6 0.000002541 -0.000002266 -0.000000679 11 6 0.000002078 -0.000000901 0.000000051 12 6 0.000001343 0.000000467 0.000000342 13 6 0.000000037 0.000000494 0.000000378 14 6 -0.000000643 0.000001554 0.000000850 15 6 -0.000002114 0.000001596 0.000000599 16 6 -0.000000356 0.000001254 0.000000688 17 6 0.000000197 0.000001437 0.000001068 18 6 0.000000024 0.000000604 0.000000482 19 6 -0.000000170 -0.000002831 -0.000001979 20 6 -0.000000082 -0.000000328 -0.000000110 21 6 0.000000567 -0.000000384 -0.000000060 22 6 0.000000613 -0.000001204 -0.000000699 23 6 -0.000000061 -0.000002019 -0.000001198 24 6 -0.000000728 -0.000001970 -0.000001477 25 6 -0.000000424 -0.000001260 -0.000000947 26 6 -0.000000421 0.000000603 0.000000263 27 6 -0.000001058 -0.000000140 -0.000000366 28 6 -0.000001681 0.000000068 -0.000000079 29 6 -0.000001073 0.000000870 0.000000220 30 6 -0.000000512 0.000001571 0.000000855 31 6 -0.000000261 0.000001369 0.000000863 32 1 0.000002856 -0.000002817 -0.000001245 33 1 0.000002267 0.000000056 0.000000460 34 1 -0.000000460 -0.000000490 -0.000000294 35 1 -0.000000281 0.000002040 0.000001306 36 1 0.000000661 0.000001721 0.000001280 37 1 0.000001123 0.000000256 0.000000389 38 1 0.000001014 -0.000001173 -0.000000575 39 1 -0.000001124 -0.000002644 -0.000001948 40 1 -0.000001088 -0.000001172 -0.000000962 41 1 -0.000001416 -0.000000695 -0.000000745 42 1 -0.000001417 0.000000915 0.000000328 43 1 -0.000000296 0.000002222 0.000001410 44 1 0.000001576 0.000001004 0.000001065 45 1 0.000001514 0.000000306 0.000000436 46 1 -0.000002388 0.000000914 0.000000097 47 1 -0.000002314 0.000002242 0.000000925 48 1 -0.000002280 0.000001718 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001287 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 0.000000191 RMS 0.000000049 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= -9.91D-11 DEPred=-1.15D-11 R= 8.63D+00 Trust test= 8.63D+00 RLast= 6.60D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00145 0.00228 0.00242 0.00380 0.00448 Eigenvalues --- 0.00810 0.00909 0.01269 0.01422 0.01579 Eigenvalues --- 0.01740 0.01822 0.01953 0.01995 0.02018 Eigenvalues --- 0.02082 0.02093 0.02105 0.02125 0.02132 Eigenvalues --- 0.02143 0.02159 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02240 0.02415 Eigenvalues --- 0.02439 0.02516 0.03132 0.04371 0.04553 Eigenvalues --- 0.04845 0.05102 0.05340 0.05470 0.05549 Eigenvalues --- 0.05756 0.05896 0.06610 0.06865 0.07013 Eigenvalues --- 0.07386 0.08055 0.08388 0.09735 0.12429 Eigenvalues --- 0.14449 0.14770 0.15790 0.15928 0.15967 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16024 0.16074 0.16149 0.17203 0.18054 Eigenvalues --- 0.18997 0.19613 0.20346 0.21737 0.22020 Eigenvalues --- 0.22253 0.22823 0.23017 0.23435 0.23515 Eigenvalues --- 0.23926 0.24165 0.24595 0.24857 0.24939 Eigenvalues --- 0.24987 0.25191 0.25340 0.25754 0.26410 Eigenvalues --- 0.27033 0.28121 0.28743 0.29411 0.29835 Eigenvalues --- 0.31847 0.33355 0.33969 0.34348 0.34389 Eigenvalues --- 0.34523 0.34795 0.34875 0.35112 0.35342 Eigenvalues --- 0.35383 0.35414 0.35462 0.35474 0.35520 Eigenvalues --- 0.35714 0.35864 0.36010 0.36191 0.36950 Eigenvalues --- 0.37525 0.38835 0.40548 0.41330 0.41660 Eigenvalues --- 0.42451 0.43274 0.43651 0.44825 0.45344 Eigenvalues --- 0.46081 0.46219 0.46294 0.46701 0.47019 Eigenvalues --- 0.47432 0.48545 0.48664 0.49782 0.50100 Eigenvalues --- 0.51355 0.51775 0.52836 0.54036 0.57740 Eigenvalues --- 0.63200 0.65403 1.25373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.96964160D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70513 0.36278 -0.05534 -0.03365 0.02108 Iteration 1 RMS(Cart)= 0.00002505 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86058 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13994 D71 3.10706 0.00000 0.00000 0.00000 0.00000 3.10706 D72 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D73 2.88869 0.00000 -0.00001 -0.00003 -0.00004 2.88865 D74 -0.25480 0.00000 -0.00001 -0.00003 -0.00004 -0.25485 D75 -0.26679 0.00000 -0.00002 -0.00003 -0.00004 -0.26684 D76 2.87290 0.00000 -0.00001 -0.00003 -0.00004 2.87285 D77 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D78 -0.02784 0.00000 0.00000 0.00000 -0.00001 -0.02785 D79 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D80 3.11563 0.00000 0.00000 0.00000 -0.00001 3.11562 D81 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D82 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D83 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D84 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11887 0.00000 0.00000 0.00000 0.00000 -3.11886 D88 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00586 0.00000 0.00000 0.00000 0.00000 0.00586 D92 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D93 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D94 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D105 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D106 3.13094 0.00000 0.00000 0.00000 0.00000 3.13094 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13993 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.033589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977067 7.982278 6.709827 2 9 0 -1.990020 10.824636 2.785424 3 9 0 2.388496 9.336282 -0.083325 4 8 0 1.104708 8.427030 4.470849 5 7 0 1.120814 11.247639 5.075244 6 7 0 2.165738 10.973460 5.904520 7 7 0 2.660310 12.732566 4.557148 8 7 0 -0.490539 7.369510 6.505467 9 7 0 3.756782 4.161488 12.007647 10 6 0 3.056709 11.888868 5.552458 11 6 0 1.438519 12.295622 4.284512 12 6 0 -0.095025 10.449804 5.109914 13 6 0 -0.041583 9.199793 4.173357 14 6 0 -1.346416 8.339804 4.380696 15 6 0 -1.371874 7.107162 3.452860 16 6 0 -1.471211 7.890681 5.817913 17 6 0 -2.190294 7.271029 8.072252 18 6 0 -0.870223 7.017320 7.791517 19 6 0 2.973684 4.646739 11.295668 20 6 0 0.117810 6.414415 8.703674 21 6 0 -0.128075 6.321138 10.085750 22 6 0 0.800984 5.740832 10.937756 23 6 0 2.010306 5.243230 10.420285 24 6 0 2.271073 5.336891 9.042633 25 6 0 1.332247 5.916619 8.199053 26 6 0 0.080807 9.646590 2.713138 27 6 0 1.194297 9.282103 1.947559 28 6 0 1.298687 9.705547 0.628712 29 6 0 0.330845 10.490265 0.015452 30 6 0 -0.784573 10.861473 0.765546 31 6 0 -0.886345 10.438099 2.083549 32 1 0 4.022558 11.954120 6.034919 33 1 0 0.760727 12.703090 3.548256 34 1 0 0.928385 7.982467 5.324592 35 1 0 -2.204443 8.973647 4.145261 36 1 0 -2.740858 7.066735 8.978401 37 1 0 -1.045763 6.718727 10.504908 38 1 0 0.600911 5.677321 12.001505 39 1 0 3.202678 4.953591 8.641216 40 1 0 1.532136 5.980290 7.136257 41 1 0 1.970859 8.670135 2.386324 42 1 0 0.448187 10.800083 -1.016428 43 1 0 -1.573660 11.472472 0.342421 44 1 0 -0.935150 11.090009 4.839308 45 1 0 -0.223098 10.126141 6.142967 46 1 0 -0.492963 6.482273 3.625837 47 1 0 -2.267321 6.509903 3.642840 48 1 0 -1.382121 7.413093 2.404320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945119 0.000000 3 F 8.761821 5.442089 0.000000 4 O 4.676720 4.262219 4.818231 0.000000 5 N 5.488814 3.885807 5.645453 2.884681 0.000000 6 N 6.003676 5.198195 6.211623 3.108939 1.361888 7 N 7.679797 5.329613 5.756963 4.578753 2.200790 8 N 2.569060 5.293870 7.454476 2.793355 4.436427 9 N 9.381368 12.746477 13.222795 9.057134 10.257684 10 C 7.280618 5.853080 6.222882 4.118799 2.094420 11 C 6.632080 4.020690 5.360798 3.887435 1.350726 12 C 4.117593 3.022377 5.863237 2.437083 1.454650 13 C 4.066090 2.891865 4.903393 1.414088 2.521556 14 C 2.865607 3.022169 5.905084 2.454331 3.876225 15 C 3.735011 3.827165 5.622630 2.985266 5.097958 16 C 1.752570 4.251264 7.198035 2.955945 4.305731 17 C 1.726583 6.373287 9.578311 5.016322 5.979877 18 C 2.557341 6.388316 8.832326 4.112721 5.407215 19 C 8.219927 11.628801 12.321353 8.022583 9.257359 20 C 4.001485 7.675851 9.534395 4.789718 6.126303 21 C 4.719427 8.777419 10.901115 6.122226 7.136898 22 C 6.096977 10.004763 11.700926 7.009193 8.049613 23 C 6.792920 10.268681 11.279270 6.808266 8.087867 24 C 6.323213 9.350129 9.964538 5.640087 7.211117 25 C 5.005490 8.027046 9.022613 4.500383 6.182448 26 C 5.300382 2.383556 3.638946 2.371760 3.037189 27 C 6.462896 3.636111 2.356594 2.665740 3.694746 28 C 7.630969 4.088932 1.353159 4.053918 4.709706 29 C 7.876988 3.629182 2.361221 4.970550 5.176790 30 C 6.959257 2.352523 3.621486 4.819249 4.727908 31 C 5.639558 1.363869 4.078472 3.702416 3.692462 32 H 8.076248 6.927197 6.852456 4.837409 3.136911 33 H 6.800934 3.417179 5.212813 4.387959 2.140021 34 H 4.143843 4.800249 5.762838 0.978572 3.280329 35 H 2.856004 2.306793 6.253602 3.369759 4.134397 36 H 2.457731 7.282757 10.657204 6.079211 6.901240 37 H 4.441750 8.794348 11.434877 6.629683 7.395023 38 H 6.790921 10.869403 12.752512 8.032776 8.903473 39 H 7.147899 9.783843 9.797371 5.818782 7.527640 40 H 4.952041 7.402907 8.007397 3.643300 5.671149 41 H 6.606648 4.526557 2.591783 2.270366 3.820522 42 H 8.908839 4.516585 2.603497 6.014367 6.145014 43 H 7.395598 2.561505 4.521422 5.787252 5.450720 44 H 4.162482 2.324137 6.193101 3.374646 2.075452 45 H 3.535791 3.857850 6.797869 2.728740 2.050340 46 H 4.234594 4.669432 5.496004 2.654935 5.235817 47 H 3.475347 4.407831 6.599194 3.966302 5.998115 48 H 4.626577 3.486174 4.909642 3.388647 5.301157 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517234 6.518142 0.000000 9 N 9.283455 11.409451 7.655399 0.000000 10 C 1.325047 1.363672 5.823727 10.093164 0.000000 11 C 2.213907 1.325905 5.737638 11.453615 2.095632 12 C 2.452888 3.620555 3.404734 10.097428 3.492875 13 C 3.318898 4.464080 2.998372 10.059234 4.328101 14 C 4.646870 5.948222 2.487699 10.083221 5.775499 15 C 5.785637 7.008790 3.188101 10.400216 6.847289 16 C 4.768482 6.488670 1.306165 8.919171 6.046323 17 C 6.114088 8.106338 2.313803 7.779736 7.429996 18 C 5.331872 7.455860 1.386407 6.880458 6.645762 19 C 8.351326 10.530264 6.508483 1.164314 9.243364 20 C 5.728365 7.973520 2.472733 5.406851 6.966845 21 C 6.662459 8.913301 3.748185 4.842509 7.854501 22 C 7.387584 9.646429 4.895489 3.517917 8.478683 23 C 7.297385 9.533574 5.108923 2.596164 8.303927 24 C 6.452112 8.658353 4.265589 3.518553 7.465048 25 C 5.615267 7.841196 2.881263 4.843991 6.756182 26 C 4.036389 4.424642 4.460189 11.401186 4.684607 27 C 4.411567 4.567805 5.222185 11.575509 4.822769 28 C 5.494864 5.142905 6.572263 12.894146 5.665758 29 C 6.187199 5.575062 7.248040 13.985822 6.328101 30 C 5.926713 5.453847 6.725098 13.852745 6.222982 31 C 4.919516 4.895102 5.396874 12.627042 5.448461 32 H 2.103920 2.155344 6.450435 9.821875 1.081615 33 H 3.243094 2.151080 6.225580 12.389375 3.154571 34 H 3.288373 5.113900 1.945129 8.201399 4.454397 35 H 5.117883 6.161570 3.328858 10.977714 6.177251 36 H 6.984692 8.990091 3.357233 7.735381 8.282622 37 H 7.041311 9.234560 4.089905 5.644655 8.251508 38 H 8.226238 10.461168 5.853306 3.501044 9.284635 39 H 6.693547 8.802626 4.902851 3.502474 7.593405 40 H 5.181734 7.315587 2.533583 5.655752 6.304287 41 H 4.209630 4.657377 4.971664 10.774381 4.643674 42 H 7.132991 6.300216 8.320393 14.988138 7.151231 43 H 6.720793 6.105593 7.482686 14.762845 6.982706 44 H 3.280818 3.962946 4.100717 11.018335 4.133001 45 H 2.545849 4.197894 2.793196 9.263423 3.770019 46 H 5.694896 7.062339 3.013215 9.679934 6.748578 47 H 6.685099 7.989933 3.477141 10.572363 7.805459 48 H 6.124942 7.019452 4.197169 11.366845 7.046031 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433252 1.562858 0.000000 14 C 4.838761 2.559265 1.576438 0.000000 15 C 5.959033 3.943277 2.582227 1.543028 0.000000 16 C 5.497395 2.990696 2.542080 1.510920 2.493441 17 C 7.263732 4.823921 4.851647 3.934718 4.694193 18 C 6.744617 4.424237 4.305916 3.689096 4.368487 19 C 10.488968 9.019761 8.974934 8.950912 9.297698 20 C 7.474080 5.407844 5.320480 4.953708 5.501827 21 C 8.473667 6.465749 6.576513 6.173087 6.794122 22 C 9.361483 7.545925 7.644044 7.372993 7.912764 23 C 9.365409 7.729221 7.673900 7.571855 7.966077 24 C 8.470938 6.870704 6.631759 6.620980 6.902933 25 C 7.485092 5.668302 5.373348 5.256131 5.590708 26 C 3.366002 2.533891 1.531942 2.554486 3.017643 27 C 3.821295 3.609206 2.547225 3.641882 3.685314 28 C 4.482512 4.751581 3.823169 4.789488 4.675394 29 C 4.765620 5.112392 4.369462 5.147139 5.114725 30 C 4.402504 4.417972 3.863468 4.443398 4.654184 31 C 3.701300 3.128132 2.571832 3.145057 3.633991 32 H 3.139714 4.480300 5.250617 6.680240 7.698047 33 H 1.080511 2.872000 3.647951 4.916429 5.989282 34 H 4.466018 2.679778 1.935991 2.488644 3.092043 35 H 4.932148 2.749407 2.174832 1.092427 2.157859 36 H 8.175638 5.780206 5.909693 4.970319 5.692746 37 H 8.715891 6.628031 6.874053 6.342260 7.070263 38 H 10.200758 8.411595 8.608164 8.304073 8.889075 39 H 8.717714 7.318012 6.965431 7.093147 7.244545 40 H 6.929981 5.170133 4.649792 4.631035 4.823954 41 H 4.126822 3.853964 2.742982 3.884707 3.841126 42 H 5.596192 6.160345 5.452951 6.196976 6.076580 43 H 5.029004 5.095214 4.710457 5.115946 5.363905 44 H 2.719486 1.090367 2.194281 2.818349 4.239816 45 H 3.304766 1.090119 2.184132 2.749262 4.203641 46 H 6.161129 4.254662 2.808636 2.179133 1.092197 47 H 6.900691 4.732230 3.531411 2.177392 1.092994 48 H 5.943923 4.265967 2.849356 2.183147 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473680 4.242538 0.000000 21 C 4.741509 3.034668 2.509771 3.726718 1.406873 22 C 5.999793 4.415921 3.784332 2.458814 2.431370 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561057 4.958460 3.775827 2.458890 2.431562 25 C 4.174462 3.776083 2.495696 3.727725 1.406166 26 C 3.889936 6.286597 5.797194 10.345389 6.806971 27 C 4.901085 7.280917 6.598738 10.584893 7.418056 28 C 6.155800 8.573573 7.952139 11.923972 8.799491 29 C 6.608615 9.035024 8.600646 12.975926 9.599122 30 C 5.901142 8.261676 8.009314 12.791828 9.143549 31 C 4.558166 6.898926 6.654539 11.545683 7.811812 32 H 6.836675 8.042487 7.169166 9.064956 7.284068 33 H 5.769937 7.660441 7.279646 11.394049 8.157151 34 H 2.451500 4.216864 3.201909 7.138913 3.812351 35 H 2.123254 4.280230 4.347706 9.831757 5.720285 36 H 3.504223 1.079797 2.215945 6.624356 2.944992 37 H 4.849991 2.744596 2.735409 4.590684 2.165860 38 H 6.886905 5.076392 4.656589 2.681484 3.413558 39 H 6.200224 5.897321 4.644296 2.681924 3.413843 40 H 3.795750 4.049516 2.697429 4.599686 2.155360 41 H 4.922519 7.183486 6.326109 9.826993 6.959237 42 H 7.671827 10.100491 9.676126 13.993909 10.668815 43 H 6.543755 8.819448 8.708171 13.683661 9.917437 44 H 3.388322 5.158675 5.030562 9.923673 6.156560 45 H 2.580838 3.967829 3.577885 8.172734 4.522206 46 H 2.783125 4.824281 4.216811 8.614704 5.114888 47 H 2.696531 4.494990 4.406912 9.460723 5.595534 48 H 3.447992 5.727022 5.425917 10.280167 6.552024 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419876 2.795288 2.418075 1.388922 0.000000 26 C 8.090591 9.133342 9.083648 7.964501 6.750856 27 C 8.760487 9.670519 9.421542 8.189275 7.101176 28 C 10.145217 11.056358 10.783950 9.530202 8.465646 29 C 10.908855 11.919516 11.773381 10.574107 9.428275 30 C 10.388061 11.498208 11.514772 10.410002 9.175485 31 C 9.031032 10.164072 10.241016 9.188060 7.922456 32 H 8.085015 8.545249 8.265388 7.476748 6.955046 33 H 9.179221 10.152801 10.219381 9.312905 8.246984 34 H 5.152159 6.045557 5.885580 4.756649 3.562774 35 H 6.829093 8.100720 8.429474 7.565744 6.187635 36 H 2.934070 4.259311 5.289400 5.302446 4.303526 37 H 1.084399 2.134036 3.394673 3.879319 3.408119 38 H 2.148497 1.084262 2.162195 3.414711 3.879530 39 H 3.879534 3.414964 2.161187 1.084410 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318922 9.114626 8.734401 7.450308 6.463551 42 H 11.985465 12.985492 12.810825 11.591121 10.466847 43 H 11.115683 12.278100 12.377867 11.319055 10.051789 44 H 7.135730 8.295717 8.602780 7.813205 6.572134 45 H 5.480202 6.577969 6.864864 6.129100 4.936260 46 H 6.472216 7.462452 7.346162 6.188172 4.956376 47 H 6.791398 7.951211 8.113957 7.150576 5.836776 48 H 7.859349 8.965597 8.970650 7.856440 6.571618 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389085 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647684 5.643160 6.457758 7.211491 7.215863 33 H 3.240665 3.801759 4.218816 4.190716 3.677361 34 H 3.210512 3.628239 5.015717 5.901955 5.657543 35 H 2.779603 4.059122 5.017341 5.077710 4.123395 36 H 7.339684 8.356198 9.643576 10.074243 9.256245 37 H 8.399597 9.209614 10.580964 11.231574 10.587055 38 H 10.114314 10.697120 12.085276 12.919087 12.451576 39 H 8.180002 8.220380 9.508232 10.644528 10.622025 40 H 5.925546 6.159440 7.502012 8.514038 8.353385 41 H 2.152341 1.081697 2.147811 3.409333 3.875731 42 H 3.921120 3.412647 2.151243 1.083759 2.167694 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763372 4.020607 4.963454 5.023149 4.082944 45 H 3.476500 4.508088 5.735829 6.163269 5.456429 46 H 3.342923 3.674577 4.752080 5.456880 5.238673 47 H 4.027016 4.747828 5.658049 5.979272 5.423423 48 H 2.687757 3.215550 3.949033 4.255576 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481433 0.000000 33 H 3.160443 4.169411 0.000000 34 H 4.452834 5.084536 5.046560 0.000000 35 H 2.851781 7.157483 4.801811 3.491113 0.000000 36 H 7.895840 8.848413 8.574151 5.258539 5.223342 37 H 9.207520 8.548568 9.352594 5.685946 6.846336 38 H 11.101476 9.311606 10.992924 7.071216 8.969746 39 H 9.476440 7.514811 9.589374 5.034530 8.100088 40 H 7.158978 6.565196 7.659300 2.766832 5.645199 41 H 3.373571 5.320364 4.367978 3.192657 4.540828 42 H 3.394388 7.989333 4.955347 6.955436 6.084024 43 H 2.138658 7.997136 4.152248 6.577415 4.593866 44 H 2.832238 5.172527 2.672984 3.655828 2.563551 45 H 4.125056 4.623719 3.786965 2.567292 3.040526 46 H 4.264031 7.492311 6.346363 2.675178 3.066906 47 H 4.446258 8.655872 6.894461 3.899906 2.515236 48 H 3.082101 7.938056 5.821036 3.767043 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307527 0.000000 38 H 4.715617 2.456798 0.000000 39 H 6.317016 4.963699 4.310977 0.000000 40 H 4.778319 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878030 10.162942 7.379278 5.476277 42 H 11.135731 12.313836 13.990446 11.620619 9.532661 43 H 9.764887 11.231782 13.200256 11.583575 9.271798 44 H 6.048091 7.156771 9.107894 8.320562 6.121495 45 H 4.872244 5.595872 7.402260 6.688233 4.610374 46 H 5.834773 6.905297 8.485064 6.414722 4.083634 47 H 5.385398 6.973076 8.876216 7.571444 5.188480 48 H 6.721955 8.137249 9.952451 8.122094 5.739081 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527141 0.000000 44 H 4.507528 6.023896 4.558066 0.000000 45 H 4.587566 7.222310 6.105977 1.770759 0.000000 46 H 3.520448 6.409358 6.070487 4.785319 4.436952 47 H 4.920123 6.891184 6.000085 4.917681 4.848366 48 H 3.580916 5.150072 4.557046 4.432681 4.762504 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268752 0.0712126 0.0648098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0247488389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.000037 0.000003 -0.000009 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3703. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2460 2245. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3703. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2962 922. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 4 cycles NFock= 4 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 0.000000218 0.000002260 0.000001598 2 9 0.000000330 0.000002225 0.000001503 3 9 -0.000002144 -0.000000640 -0.000000772 4 8 -0.000000429 -0.000000415 0.000000054 5 7 0.000001812 -0.000000895 0.000000306 6 7 0.000001828 -0.000001481 -0.000000658 7 7 0.000002921 -0.000001545 -0.000000239 8 7 -0.000000193 0.000000308 0.000000005 9 7 0.000000206 -0.000003760 -0.000002067 10 6 0.000002793 -0.000001787 -0.000000928 11 6 0.000002082 -0.000000642 -0.000000264 12 6 0.000001305 0.000000832 0.000000479 13 6 -0.000000149 0.000000319 0.000000173 14 6 -0.000000918 0.000001532 0.000000541 15 6 -0.000001958 0.000001356 0.000000486 16 6 -0.000000547 0.000001416 0.000000788 17 6 0.000000422 0.000001361 0.000001048 18 6 -0.000000089 0.000000692 0.000000637 19 6 -0.000000534 -0.000002553 -0.000002234 20 6 -0.000000103 -0.000000341 -0.000000369 21 6 0.000000473 -0.000000286 -0.000000027 22 6 0.000000447 -0.000001221 -0.000000385 23 6 0.000000120 -0.000002143 -0.000001253 24 6 -0.000000418 -0.000002100 -0.000001451 25 6 -0.000000707 -0.000001071 -0.000001004 26 6 -0.000000430 0.000000749 0.000000187 27 6 -0.000001355 0.000000001 -0.000000101 28 6 -0.000001164 -0.000000030 -0.000000543 29 6 -0.000001222 0.000000859 0.000000412 30 6 -0.000000727 0.000001680 0.000000857 31 6 -0.000000045 0.000001299 0.000000744 32 1 0.000002742 -0.000002914 -0.000001224 33 1 0.000002203 -0.000000058 0.000000530 34 1 -0.000000183 -0.000000456 -0.000000512 35 1 -0.000000239 0.000001868 0.000001415 36 1 0.000000596 0.000001731 0.000001193 37 1 0.000001192 0.000000177 0.000000333 38 1 0.000001026 -0.000001196 -0.000000673 39 1 -0.000001203 -0.000002580 -0.000001937 40 1 -0.000001087 -0.000001160 -0.000000925 41 1 -0.000001361 -0.000000790 -0.000000771 42 1 -0.000001394 0.000000898 0.000000297 43 1 -0.000000194 0.000002174 0.000001392 44 1 0.000001640 0.000000867 0.000001166 45 1 0.000001518 0.000000334 0.000000384 46 1 -0.000002499 0.000000959 0.000000030 47 1 -0.000002278 0.000002404 0.000000952 48 1 -0.000002306 0.000001763 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003760 RMS 0.000001292 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 0.000000514 RMS 0.000000093 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 6.82D-11 DEPred=-1.03D-11 R=-6.60D+00 Trust test=-6.60D+00 RLast= 9.13D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00148 0.00230 0.00252 0.00434 0.00495 Eigenvalues --- 0.00778 0.00910 0.01338 0.01377 0.01577 Eigenvalues --- 0.01740 0.01828 0.01933 0.01991 0.02021 Eigenvalues --- 0.02082 0.02092 0.02115 0.02125 0.02138 Eigenvalues --- 0.02144 0.02162 0.02165 0.02183 0.02189 Eigenvalues --- 0.02195 0.02216 0.02226 0.02238 0.02410 Eigenvalues --- 0.02443 0.02458 0.03143 0.04373 0.04706 Eigenvalues --- 0.04855 0.05068 0.05314 0.05493 0.05540 Eigenvalues --- 0.05712 0.05921 0.06610 0.06867 0.07071 Eigenvalues --- 0.07403 0.08107 0.08389 0.09734 0.12423 Eigenvalues --- 0.14670 0.14951 0.15836 0.15928 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16028 0.16036 0.16189 0.17299 0.18040 Eigenvalues --- 0.18996 0.19944 0.20181 0.21980 0.22021 Eigenvalues --- 0.22456 0.22791 0.23063 0.23304 0.23604 Eigenvalues --- 0.23862 0.24115 0.24643 0.24789 0.24932 Eigenvalues --- 0.24994 0.25122 0.25410 0.25741 0.26537 Eigenvalues --- 0.27021 0.28093 0.28698 0.29543 0.29829 Eigenvalues --- 0.31868 0.33324 0.34063 0.34344 0.34470 Eigenvalues --- 0.34555 0.34789 0.34940 0.35337 0.35383 Eigenvalues --- 0.35398 0.35421 0.35465 0.35508 0.35625 Eigenvalues --- 0.35689 0.35823 0.35999 0.36099 0.36850 Eigenvalues --- 0.37408 0.39067 0.40591 0.41278 0.41636 Eigenvalues --- 0.42471 0.43299 0.44012 0.44825 0.45032 Eigenvalues --- 0.46038 0.46204 0.46309 0.46826 0.47405 Eigenvalues --- 0.47438 0.48143 0.48623 0.49635 0.49831 Eigenvalues --- 0.51314 0.51734 0.52754 0.54116 0.57806 Eigenvalues --- 0.63293 0.65651 1.25920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.30319491D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50720 0.19667 0.24930 0.03844 0.00839 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A5 2.26022 0.00000 0.00000 0.00000 0.00000 2.26022 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A17 1.85837 0.00000 0.00000 0.00000 0.00000 1.85837 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A21 1.91636 0.00000 0.00000 0.00000 0.00000 1.91636 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87041 0.00000 0.00000 0.00000 0.00000 1.87041 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95020 0.00000 0.00000 0.00000 0.00000 1.95020 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A35 1.93225 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A41 2.16193 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.170254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977068 7.982280 6.709829 2 9 0 -1.990021 10.824638 2.785424 3 9 0 2.388493 9.336279 -0.083326 4 8 0 1.104708 8.427031 4.470849 5 7 0 1.120818 11.247637 5.075241 6 7 0 2.165742 10.973456 5.904516 7 7 0 2.660317 12.732560 4.557143 8 7 0 -0.490540 7.369511 6.505468 9 7 0 3.756784 4.161492 12.007648 10 6 0 3.056715 11.888862 5.552453 11 6 0 1.438525 12.295619 4.284508 12 6 0 -0.095022 10.449805 5.109914 13 6 0 -0.041584 9.199793 4.173357 14 6 0 -1.346417 8.339806 4.380697 15 6 0 -1.371877 7.107163 3.452862 16 6 0 -1.471212 7.890683 5.817915 17 6 0 -2.190295 7.271030 8.072254 18 6 0 -0.870224 7.017321 7.791519 19 6 0 2.973684 4.646742 11.295669 20 6 0 0.117808 6.414415 8.703675 21 6 0 -0.128085 6.321120 10.085748 22 6 0 0.800975 5.740815 10.937754 23 6 0 2.010306 5.243232 10.420285 24 6 0 2.271081 5.336911 9.042637 25 6 0 1.332254 5.916638 8.199057 26 6 0 0.080805 9.646590 2.713138 27 6 0 1.194295 9.282102 1.947558 28 6 0 1.298685 9.705545 0.628711 29 6 0 0.330843 10.490264 0.015451 30 6 0 -0.784575 10.861473 0.765546 31 6 0 -0.886346 10.438099 2.083549 32 1 0 4.022564 11.954112 6.034914 33 1 0 0.760733 12.703088 3.548253 34 1 0 0.928387 7.982467 5.324591 35 1 0 -2.204444 8.973648 4.145263 36 1 0 -2.740860 7.066737 8.978403 37 1 0 -1.045779 6.718693 10.504906 38 1 0 0.600895 5.677290 12.001501 39 1 0 3.202693 4.953625 8.641221 40 1 0 1.532149 5.980322 7.136263 41 1 0 1.970856 8.670133 2.386323 42 1 0 0.448185 10.800081 -1.016429 43 1 0 -1.573661 11.472472 0.342421 44 1 0 -0.935147 11.090011 4.839310 45 1 0 -0.223094 10.126142 6.142967 46 1 0 -0.492966 6.482272 3.625839 47 1 0 -2.267325 6.509907 3.642842 48 1 0 -1.382123 7.413095 2.404322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945120 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676722 4.262220 4.818231 0.000000 5 N 5.488816 3.885808 5.645450 2.884678 0.000000 6 N 6.003678 5.198196 6.211620 3.108934 1.361888 7 N 7.679800 5.329615 5.756959 4.578749 2.200790 8 N 2.569060 5.293871 7.454477 2.793357 4.436428 9 N 9.381368 12.746477 13.222794 9.057134 10.257682 10 C 7.280620 5.853081 6.222878 4.118795 2.094420 11 C 6.632083 4.020692 5.360794 3.887432 1.350726 12 C 4.117596 3.022378 5.863236 2.437083 1.454650 13 C 4.066091 2.891865 4.903393 1.414089 2.521555 14 C 2.865607 3.022170 5.905084 2.454332 3.876225 15 C 3.735011 3.827165 5.622630 2.985267 5.097958 16 C 1.752570 4.251264 7.198036 2.955946 4.305732 17 C 1.726583 6.373289 9.578311 5.016324 5.979880 18 C 2.557341 6.388317 8.832327 4.112723 5.407217 19 C 8.219927 11.628801 12.321353 8.022582 9.257357 20 C 4.001485 7.675852 9.534395 4.789720 6.126304 21 C 4.719427 8.777426 10.901120 6.122233 7.136912 22 C 6.096977 10.004769 11.700931 7.009199 8.049625 23 C 6.792921 10.268681 11.279270 6.808266 8.087866 24 C 6.323214 9.350125 9.964534 5.640081 7.211104 25 C 5.005491 8.027041 9.022608 4.500376 6.182434 26 C 5.300383 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630970 4.088932 1.353158 4.053918 4.709704 29 C 7.876988 3.629182 2.361221 4.970550 5.176789 30 C 6.959258 2.352523 3.621486 4.819249 4.727908 31 C 5.639559 1.363869 4.078472 3.702417 3.692462 32 H 8.076249 6.927198 6.852452 4.837404 3.136911 33 H 6.800937 3.417181 5.212810 4.387957 2.140021 34 H 4.143847 4.800251 5.762837 0.978572 3.280327 35 H 2.856004 2.306795 6.253602 3.369760 4.134399 36 H 2.457731 7.282758 10.657205 6.079213 6.901243 37 H 4.441749 8.794360 11.434887 6.629695 7.395048 38 H 6.790920 10.869411 12.752520 8.032784 8.903492 39 H 7.147900 9.783834 9.797362 5.818771 7.527616 40 H 4.952042 7.402896 8.007387 3.643285 5.671121 41 H 6.606648 4.526557 2.591783 2.270365 3.820520 42 H 8.908839 4.516585 2.603497 6.014367 6.145013 43 H 7.395599 2.561506 4.521422 5.787253 5.450721 44 H 4.162484 2.324140 6.193102 3.374646 2.075453 45 H 3.535795 3.857851 6.797867 2.728738 2.050339 46 H 4.234594 4.669434 5.496005 2.654938 5.235817 47 H 3.475345 4.407830 6.599193 3.966304 5.998114 48 H 4.626577 3.486174 4.909642 3.388647 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517234 6.518142 0.000000 9 N 9.283452 11.409447 7.655399 0.000000 10 C 1.325047 1.363672 5.823727 10.093160 0.000000 11 C 2.213907 1.325905 5.737639 11.453612 2.095632 12 C 2.452888 3.620555 3.404735 10.097427 3.492875 13 C 3.318897 4.464079 2.998372 10.059234 4.328100 14 C 4.646869 5.948222 2.487700 10.083221 5.775498 15 C 5.785635 7.008789 3.188101 10.400216 6.847288 16 C 4.768482 6.488671 1.306165 8.919171 6.046323 17 C 6.114091 8.106341 2.313803 7.779737 7.429999 18 C 5.331873 7.455862 1.386407 6.880458 6.645764 19 C 8.351324 10.530260 6.508482 1.164314 9.243361 20 C 5.728366 7.973521 2.472733 5.406851 6.966846 21 C 6.662475 8.913317 3.748187 4.842509 7.854519 22 C 7.387598 9.646443 4.895490 3.517916 8.478697 23 C 7.297383 9.533572 5.108922 2.596164 8.303925 24 C 6.452095 8.658336 4.265588 3.518553 7.465029 25 C 5.615250 7.841179 2.881261 4.843991 6.756163 26 C 4.036388 4.424641 4.460190 11.401186 4.684606 27 C 4.411565 4.567803 5.222185 11.575509 4.822767 28 C 5.494862 5.142903 6.572264 12.894145 5.665755 29 C 6.187198 5.575062 7.248040 13.985821 6.328100 30 C 5.926713 5.453848 6.725099 13.852745 6.222983 31 C 4.919516 4.895103 5.396875 12.627042 5.448462 32 H 2.103920 2.155344 6.450434 9.821869 1.081615 33 H 3.243093 2.151081 6.225581 12.389372 3.154571 34 H 3.288370 5.113897 1.945133 8.201397 4.454394 35 H 5.117883 6.161572 3.328857 10.977713 6.177252 36 H 6.984696 8.990095 3.357233 7.735383 8.282626 37 H 7.041340 9.234589 4.089909 5.644654 8.251539 38 H 8.226260 10.461191 5.853308 3.501044 9.284659 39 H 6.693518 8.802596 4.902848 3.502474 7.593372 40 H 5.181701 7.315555 2.533579 5.655752 6.304252 41 H 4.209627 4.657374 4.971665 10.774380 4.643671 42 H 7.132990 6.300215 8.320394 14.988138 7.151230 43 H 6.720793 6.105594 7.482687 14.762845 6.982708 44 H 3.280818 3.962947 4.100717 11.018333 4.133001 45 H 2.545848 4.197894 2.793197 9.263421 3.770018 46 H 5.694896 7.062339 3.013215 9.679934 6.748577 47 H 6.685097 7.989932 3.477141 10.572365 7.805458 48 H 6.124939 7.019450 4.197168 11.366845 7.046028 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433251 1.562858 0.000000 14 C 4.838761 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263735 4.823924 4.851648 3.934718 4.694193 18 C 6.744619 4.424239 4.305917 3.689097 4.368487 19 C 10.488966 9.019760 8.974934 8.950912 9.297698 20 C 7.474081 5.407845 5.320481 4.953708 5.501827 21 C 8.473682 6.465761 6.576520 6.173090 6.794120 22 C 9.361496 7.545934 7.644050 7.372994 7.912762 23 C 9.365408 7.729221 7.673900 7.571855 7.966078 24 C 8.470924 6.870694 6.631754 6.620978 6.902935 25 C 7.485078 5.668292 5.373341 5.256129 5.590710 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821292 3.609206 2.547225 3.641882 3.685313 28 C 4.482510 4.751581 3.823169 4.789489 4.675394 29 C 4.765618 5.112392 4.369462 5.147139 5.114725 30 C 4.402504 4.417973 3.863469 4.443398 4.654184 31 C 3.701300 3.128132 2.571833 3.145058 3.633991 32 H 3.139715 4.480299 5.250616 6.680239 7.698045 33 H 1.080511 2.872000 3.647951 4.916429 5.989282 34 H 4.466016 2.679779 1.935993 2.488646 3.092045 35 H 4.932150 2.749409 2.174832 1.092427 2.157859 36 H 8.175641 5.780209 5.909694 4.970319 5.692745 37 H 8.715917 6.628052 6.874065 6.342265 7.070260 38 H 10.200778 8.411610 8.608173 8.304075 8.889072 39 H 8.717689 7.317995 6.965420 7.093143 7.244548 40 H 6.929953 5.170112 4.649779 4.631031 4.823959 41 H 4.126819 3.853964 2.742981 3.884706 3.841125 42 H 5.596190 6.160345 5.452951 6.196976 6.076580 43 H 5.029005 5.095215 4.710457 5.115947 5.363906 44 H 2.719488 1.090367 2.194282 2.818350 4.239817 45 H 3.304766 1.090118 2.184131 2.749262 4.203641 46 H 6.161129 4.254663 2.808638 2.179133 1.092196 47 H 6.900690 4.732230 3.531410 2.177391 1.092994 48 H 5.943922 4.265966 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473680 4.242538 0.000000 21 C 4.741511 3.034666 2.509772 3.726717 1.406874 22 C 5.999794 4.415920 3.784332 2.458813 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958461 3.775827 2.458890 2.431562 25 C 4.174460 3.776084 2.495696 3.727725 1.406165 26 C 3.889937 6.286598 5.797195 10.345389 6.806972 27 C 4.901085 7.280918 6.598739 10.584893 7.418057 28 C 6.155801 8.573574 7.952140 11.923972 8.799492 29 C 6.608616 9.035025 8.600647 12.975926 9.599123 30 C 5.901143 8.261677 8.009316 12.791828 9.143550 31 C 4.558166 6.898927 6.654540 11.545683 7.811813 32 H 6.836675 8.042489 7.169166 9.064951 7.284068 33 H 5.769938 7.660444 7.279648 11.394047 8.157153 34 H 2.451504 4.216868 3.201912 7.138912 3.812353 35 H 2.123253 4.280230 4.347706 9.831756 5.720284 36 H 3.504223 1.079797 2.215945 6.624357 2.944992 37 H 4.849994 2.744592 2.735409 4.590684 2.165860 38 H 6.886906 5.076390 4.656589 2.681484 3.413558 39 H 6.200222 5.897322 4.644296 2.681924 3.413843 40 H 3.795748 4.049518 2.697429 4.599686 2.155360 41 H 4.922519 7.183487 6.326110 9.826992 6.959238 42 H 7.671827 10.100492 9.676127 13.993909 10.668816 43 H 6.543756 8.819449 8.708172 13.683661 9.917439 44 H 3.388323 5.158676 5.030562 9.923671 6.156560 45 H 2.580839 3.967833 3.577886 8.172733 4.522207 46 H 2.783125 4.824280 4.216811 8.614704 5.114888 47 H 2.696531 4.494989 4.406913 9.460725 5.595535 48 H 3.447991 5.727022 5.425917 10.280166 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419876 2.795288 2.418075 1.388922 0.000000 26 C 8.090598 9.133348 9.083648 7.964496 6.750850 27 C 8.760493 9.670524 9.421542 8.189270 7.101170 28 C 10.145223 11.056363 10.783950 9.530197 8.465641 29 C 10.908861 11.919521 11.773382 10.574102 9.428270 30 C 10.388068 11.498214 11.514772 10.409997 9.175480 31 C 9.031039 10.164078 10.241016 9.188055 7.922451 32 H 8.085032 8.545264 8.265384 7.476726 6.955025 33 H 9.179235 10.152812 10.219380 9.312893 8.246971 34 H 5.152167 6.045563 5.885580 4.756643 3.562767 35 H 6.829095 8.100722 8.429474 7.565742 6.187632 36 H 2.934067 4.259310 5.289402 5.302450 4.303529 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148496 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414964 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318928 9.114631 8.734401 7.450303 6.463546 42 H 11.985471 12.985497 12.810825 11.591116 10.466842 43 H 11.115690 12.278106 12.377868 11.319051 10.051785 44 H 7.135740 8.295724 8.602779 7.813195 6.572123 45 H 5.480214 6.577978 6.864863 6.129089 4.936248 46 H 6.472213 7.462450 7.346162 6.188175 4.956379 47 H 6.791394 7.951208 8.113959 7.150582 5.836782 48 H 7.859347 8.965596 8.970650 7.856441 6.571619 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647682 5.643157 6.457756 7.211490 7.215864 33 H 3.240663 3.801756 4.218814 4.190715 3.677361 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017342 5.077711 4.123396 36 H 7.339685 8.356199 9.643577 10.074244 9.256246 37 H 8.399608 9.209625 10.580974 11.231584 10.587066 38 H 10.114323 10.697129 12.085284 12.919096 12.451585 39 H 8.179992 8.220371 9.508223 10.644519 10.622016 40 H 5.925535 6.159428 7.502002 8.514028 8.353375 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023150 4.082947 45 H 3.476500 4.508087 5.735829 6.163268 5.456430 46 H 3.342925 3.674578 4.752081 5.456881 5.238674 47 H 4.027015 4.747827 5.658049 5.979271 5.423422 48 H 2.687756 3.215548 3.949032 4.255576 3.864448 31 32 33 34 35 31 C 0.000000 32 H 6.481433 0.000000 33 H 3.160443 4.169412 0.000000 34 H 4.452835 5.084531 5.046559 0.000000 35 H 2.851782 7.157484 4.801814 3.491115 0.000000 36 H 7.895841 8.848416 8.574155 5.258543 5.223341 37 H 9.207532 8.548599 9.352619 5.685958 6.846341 38 H 11.101484 9.311631 10.992943 7.071224 8.969748 39 H 9.476431 7.514774 9.589352 5.034518 8.100083 40 H 7.158967 6.565158 7.659274 2.766815 5.645194 41 H 3.373571 5.320361 4.367976 3.192655 4.540828 42 H 3.394388 7.989331 4.955346 6.955436 6.084025 43 H 2.138658 7.997137 4.152249 6.577417 4.593867 44 H 2.832241 5.172528 2.672986 3.655830 2.563554 45 H 4.125056 4.623718 3.786965 2.567293 3.040528 46 H 4.264033 7.492309 6.346364 2.675181 3.066906 47 H 4.446256 8.655870 6.894460 3.899909 2.515234 48 H 3.082100 7.938053 5.821035 3.767044 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307519 0.000000 38 H 4.715614 2.456798 0.000000 39 H 6.317021 4.963698 4.310977 0.000000 40 H 4.778324 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878040 10.162950 7.379268 5.476265 42 H 11.135732 12.313846 13.990454 11.620609 9.532652 43 H 9.764888 11.231793 13.200265 11.583566 9.271789 44 H 6.048092 7.156789 9.107906 8.320545 6.121476 45 H 4.872248 5.595894 7.402275 6.688215 4.610351 46 H 5.834772 6.905292 8.485060 6.414727 4.083642 47 H 5.385397 6.973068 8.876210 7.571453 5.188493 48 H 6.721954 8.137246 9.952448 8.122096 5.739085 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527141 0.000000 44 H 4.507528 6.023898 4.558069 0.000000 45 H 4.587565 7.222310 6.105978 1.770758 0.000000 46 H 3.520449 6.409359 6.070489 4.785321 4.436953 47 H 4.920122 6.891182 6.000084 4.917681 4.848366 48 H 3.580914 5.150072 4.557046 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268753 0.0712126 0.0648098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0247432265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= -0.000011 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3706. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3667 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3706. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3697 3605. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 0.000002281 0.000001517 2 9 0.000000402 0.000002154 0.000001481 3 9 -0.000002065 -0.000000666 -0.000000863 4 8 -0.000000571 -0.000000420 -0.000000341 5 7 0.000001832 -0.000000545 0.000000121 6 7 0.000001998 -0.000001411 -0.000000563 7 7 0.000002773 -0.000001513 -0.000000485 8 7 -0.000000356 0.000000500 0.000000187 9 7 -0.000000083 -0.000003574 -0.000002311 10 6 0.000002547 -0.000002086 -0.000000754 11 6 0.000002155 -0.000000728 0.000000033 12 6 0.000001356 0.000000443 0.000000497 13 6 -0.000000091 0.000000467 0.000000292 14 6 -0.000000697 0.000001409 0.000000768 15 6 -0.000002024 0.000001547 0.000000582 16 6 -0.000000299 0.000001283 0.000000754 17 6 0.000000329 0.000001486 0.000001009 18 6 0.000000014 0.000000485 0.000000386 19 6 -0.000000034 -0.000002895 -0.000001831 20 6 -0.000000044 -0.000000332 -0.000000220 21 6 0.000000569 -0.000000355 -0.000000150 22 6 0.000000511 -0.000001170 -0.000000612 23 6 -0.000000075 -0.000002013 -0.000001305 24 6 -0.000000629 -0.000002004 -0.000001514 25 6 -0.000000626 -0.000001160 -0.000000899 26 6 -0.000000466 0.000000616 0.000000270 27 6 -0.000001156 -0.000000078 -0.000000285 28 6 -0.000001428 0.000000022 -0.000000265 29 6 -0.000001153 0.000000846 0.000000304 30 6 -0.000000541 0.000001583 0.000000869 31 6 -0.000000155 0.000001407 0.000000910 32 1 0.000002833 -0.000002835 -0.000001239 33 1 0.000002194 0.000000001 0.000000453 34 1 -0.000000446 -0.000000400 -0.000000397 35 1 -0.000000282 0.000002071 0.000001305 36 1 0.000000610 0.000001740 0.000001259 37 1 0.000001103 0.000000248 0.000000384 38 1 0.000001037 -0.000001204 -0.000000569 39 1 -0.000001128 -0.000002642 -0.000001929 40 1 -0.000001092 -0.000001166 -0.000000962 41 1 -0.000001376 -0.000000739 -0.000000764 42 1 -0.000001416 0.000000917 0.000000295 43 1 -0.000000269 0.000002214 0.000001380 44 1 0.000001617 0.000001022 0.000001022 45 1 0.000001507 0.000000308 0.000000492 46 1 -0.000002413 0.000000910 0.000000074 47 1 -0.000002363 0.000002232 0.000000937 48 1 -0.000002297 0.000001746 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001284 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 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 DE= 2.36D-11 DEPred=-5.17D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 3.51D-05 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00171 0.00225 0.00239 0.00436 0.00580 Eigenvalues --- 0.00815 0.00931 0.01336 0.01442 0.01582 Eigenvalues --- 0.01743 0.01843 0.01915 0.02006 0.02022 Eigenvalues --- 0.02082 0.02098 0.02114 0.02131 0.02141 Eigenvalues --- 0.02146 0.02162 0.02164 0.02188 0.02195 Eigenvalues --- 0.02216 0.02224 0.02233 0.02250 0.02324 Eigenvalues --- 0.02414 0.02446 0.03127 0.04320 0.04707 Eigenvalues --- 0.04911 0.05109 0.05255 0.05514 0.05569 Eigenvalues --- 0.05792 0.05941 0.06618 0.06928 0.07047 Eigenvalues --- 0.07401 0.08351 0.08390 0.09656 0.12390 Eigenvalues --- 0.14664 0.15351 0.15888 0.15903 0.15973 Eigenvalues --- 0.15992 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16022 0.16035 0.16246 0.17190 0.17974 Eigenvalues --- 0.19039 0.19990 0.20805 0.22002 0.22147 Eigenvalues --- 0.22869 0.22931 0.23023 0.23270 0.23465 Eigenvalues --- 0.23891 0.24151 0.24603 0.24741 0.24938 Eigenvalues --- 0.24997 0.25105 0.25414 0.25723 0.26651 Eigenvalues --- 0.26983 0.27846 0.28232 0.29373 0.29854 Eigenvalues --- 0.31931 0.33549 0.34110 0.34226 0.34483 Eigenvalues --- 0.34581 0.34745 0.34970 0.35177 0.35354 Eigenvalues --- 0.35383 0.35420 0.35477 0.35492 0.35521 Eigenvalues --- 0.35727 0.35860 0.36037 0.36379 0.36948 Eigenvalues --- 0.37759 0.38539 0.40779 0.41430 0.41737 Eigenvalues --- 0.42526 0.43426 0.44318 0.44836 0.45391 Eigenvalues --- 0.45893 0.46253 0.46453 0.46851 0.47255 Eigenvalues --- 0.47452 0.48426 0.48803 0.49809 0.50550 Eigenvalues --- 0.51621 0.51763 0.52518 0.54198 0.57851 Eigenvalues --- 0.63355 0.65900 1.26041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.72098622D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.66346 0.30977 -0.18817 0.18369 0.03125 Iteration 1 RMS(Cart)= 0.00000586 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.451285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977067 7.982280 6.709828 2 9 0 -1.990022 10.824636 2.785424 3 9 0 2.388495 9.336282 -0.083325 4 8 0 1.104709 8.427033 4.470849 5 7 0 1.120816 11.247638 5.075242 6 7 0 2.165740 10.973457 5.904518 7 7 0 2.660314 12.732562 4.557146 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756783 4.161490 12.007647 10 6 0 3.056712 11.888864 5.552456 11 6 0 1.438523 12.295620 4.284510 12 6 0 -0.095024 10.449805 5.109914 13 6 0 -0.041584 9.199793 4.173357 14 6 0 -1.346416 8.339804 4.380696 15 6 0 -1.371874 7.107162 3.452861 16 6 0 -1.471212 7.890682 5.817914 17 6 0 -2.190295 7.271030 8.072253 18 6 0 -0.870223 7.017321 7.791518 19 6 0 2.973684 4.646740 11.295668 20 6 0 0.117809 6.414415 8.703675 21 6 0 -0.128080 6.321131 10.085749 22 6 0 0.800980 5.740825 10.937755 23 6 0 2.010305 5.243230 10.420285 24 6 0 2.271076 5.336900 9.042634 25 6 0 1.332250 5.916627 8.199055 26 6 0 0.080806 9.646591 2.713138 27 6 0 1.194296 9.282104 1.947559 28 6 0 1.298686 9.705547 0.628712 29 6 0 0.330844 10.490265 0.015452 30 6 0 -0.784575 10.861472 0.765546 31 6 0 -0.886346 10.438099 2.083549 32 1 0 4.022561 11.954114 6.034917 33 1 0 0.760730 12.703090 3.548255 34 1 0 0.928388 7.982468 5.324592 35 1 0 -2.204443 8.973646 4.145261 36 1 0 -2.740859 7.066737 8.978402 37 1 0 -1.045770 6.718712 10.504907 38 1 0 0.600904 5.677308 12.001503 39 1 0 3.202684 4.953606 8.641217 40 1 0 1.532141 5.980304 7.136260 41 1 0 1.970858 8.670136 2.386324 42 1 0 0.448186 10.800082 -1.016429 43 1 0 -1.573662 11.472471 0.342420 44 1 0 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6.373288 9.578311 5.016323 5.979878 18 C 2.557341 6.388316 8.832326 4.112723 5.407216 19 C 8.219926 11.628802 12.321353 8.022582 9.257358 20 C 4.001485 7.675852 9.534395 4.789719 6.126303 21 C 4.719427 8.777423 10.901118 6.122229 7.136904 22 C 6.096977 10.004766 11.700929 7.009197 8.049618 23 C 6.792920 10.268681 11.279270 6.808266 8.087867 24 C 6.323213 9.350128 9.964536 5.640084 7.211111 25 C 5.005490 8.027044 9.022611 4.500381 6.182442 26 C 5.300382 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630969 4.088932 1.353158 4.053918 4.709705 29 C 7.876988 3.629182 2.361221 4.970550 5.176790 30 C 6.959258 2.352523 3.621486 4.819249 4.727909 31 C 5.639559 1.363869 4.078472 3.702417 3.692463 32 H 8.076247 6.927198 6.852452 4.837403 3.136911 33 H 6.800935 3.417182 5.212810 4.387957 2.140021 34 H 4.143846 4.800252 5.762837 0.978572 3.280327 35 H 2.856004 2.306795 6.253602 3.369760 4.134399 36 H 2.457731 7.282757 10.657205 6.079213 6.901241 37 H 4.441749 8.794353 11.434882 6.629689 7.395034 38 H 6.790920 10.869407 12.752515 8.032780 8.903481 39 H 7.147899 9.783840 9.797367 5.818777 7.527629 40 H 4.952041 7.402902 8.007393 3.643294 5.671137 41 H 6.606648 4.526557 2.591783 2.270365 3.820520 42 H 8.908839 4.516585 2.603497 6.014367 6.145014 43 H 7.395598 2.561506 4.521422 5.787253 5.450722 44 H 4.162482 2.324140 6.193102 3.374645 2.075453 45 H 3.535793 3.857851 6.797867 2.728738 2.050339 46 H 4.234595 4.669434 5.496005 2.654938 5.235817 47 H 3.475347 4.407830 6.599194 3.966304 5.998114 48 H 4.626578 3.486174 4.909642 3.388647 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517234 6.518142 0.000000 9 N 9.283453 11.409448 7.655399 0.000000 10 C 1.325047 1.363672 5.823726 10.093161 0.000000 11 C 2.213907 1.325905 5.737639 11.453613 2.095632 12 C 2.452888 3.620555 3.404735 10.097428 3.492875 13 C 3.318897 4.464079 2.998372 10.059234 4.328100 14 C 4.646869 5.948222 2.487699 10.083220 5.775498 15 C 5.785635 7.008789 3.188100 10.400215 6.847288 16 C 4.768482 6.488671 1.306165 8.919171 6.046323 17 C 6.114089 8.106339 2.313803 7.779736 7.429997 18 C 5.331872 7.455860 1.386407 6.880458 6.645762 19 C 8.351325 10.530261 6.508482 1.164314 9.243362 20 C 5.728365 7.973520 2.472733 5.406851 6.966845 21 C 6.662466 8.913308 3.748186 4.842509 7.854508 22 C 7.387590 9.646434 4.895489 3.517917 8.478689 23 C 7.297384 9.533573 5.108922 2.596164 8.303925 24 C 6.452104 8.658345 4.265588 3.518553 7.465039 25 C 5.615259 7.841188 2.881262 4.843991 6.756172 26 C 4.036388 4.424641 4.460190 11.401186 4.684606 27 C 4.411565 4.567803 5.222185 11.575509 4.822766 28 C 5.494862 5.142903 6.572264 12.894146 5.665755 29 C 6.187198 5.575062 7.248040 13.985822 6.328100 30 C 5.926713 5.453849 6.725099 13.852745 6.222984 31 C 4.919516 4.895104 5.396875 12.627042 5.448462 32 H 2.103920 2.155344 6.450434 9.821870 1.081615 33 H 3.243093 2.151081 6.225581 12.389373 3.154571 34 H 3.288369 5.113897 1.945133 8.201397 4.454393 35 H 5.117883 6.161572 3.328857 10.977713 6.177253 36 H 6.984693 8.990092 3.357233 7.735382 8.282623 37 H 7.041323 9.234572 4.089907 5.644655 8.251521 38 H 8.226247 10.461178 5.853307 3.501045 9.284645 39 H 6.693533 8.802612 4.902849 3.502474 7.593389 40 H 5.181719 7.315572 2.533581 5.655752 6.304271 41 H 4.209626 4.657373 4.971664 10.774381 4.643671 42 H 7.132990 6.300216 8.320394 14.988138 7.151230 43 H 6.720794 6.105595 7.482686 14.762846 6.982708 44 H 3.280818 3.962948 4.100717 11.018334 4.133002 45 H 2.545848 4.197894 2.793198 9.263422 3.770018 46 H 5.694895 7.062339 3.013214 9.679933 6.748577 47 H 6.685097 7.989932 3.477140 10.572364 7.805458 48 H 6.124939 7.019450 4.197168 11.366843 7.046028 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433251 1.562858 0.000000 14 C 4.838761 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263733 4.823922 4.851647 3.934718 4.694194 18 C 6.744617 4.424239 4.305917 3.689096 4.368487 19 C 10.488967 9.019761 8.974934 8.950912 9.297697 20 C 7.474080 5.407845 5.320481 4.953708 5.501827 21 C 8.473674 6.465755 6.576516 6.173088 6.794121 22 C 9.361489 7.545930 7.644047 7.372993 7.912763 23 C 9.365408 7.729222 7.673900 7.571855 7.966077 24 C 8.470932 6.870700 6.631757 6.620978 6.902933 25 C 7.485086 5.668298 5.373345 5.256130 5.590708 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821292 3.609206 2.547225 3.641882 3.685314 28 C 4.482510 4.751581 3.823169 4.789489 4.675395 29 C 4.765619 5.112392 4.369462 5.147139 5.114725 30 C 4.402505 4.417973 3.863469 4.443398 4.654184 31 C 3.701301 3.128133 2.571833 3.145058 3.633992 32 H 3.139715 4.480299 5.250615 6.680239 7.698045 33 H 1.080511 2.872000 3.647951 4.916430 5.989283 34 H 4.466015 2.679779 1.935993 2.488647 3.092045 35 H 4.932150 2.749409 2.174832 1.092427 2.157859 36 H 8.175639 5.780207 5.909693 4.970319 5.692747 37 H 8.715903 6.628041 6.874058 6.342262 7.070262 38 H 10.200767 8.411602 8.608168 8.304074 8.889073 39 H 8.717703 7.318005 6.965426 7.093144 7.244545 40 H 6.929968 5.170124 4.649786 4.631033 4.823955 41 H 4.126818 3.853963 2.742981 3.884706 3.841125 42 H 5.596191 6.160345 5.452951 6.196976 6.076580 43 H 5.029006 5.095215 4.710457 5.115947 5.363906 44 H 2.719488 1.090367 2.194282 2.818350 4.239817 45 H 3.304766 1.090118 2.184131 2.749262 4.203641 46 H 6.161129 4.254664 2.808638 2.179133 1.092196 47 H 6.900690 4.732230 3.531410 2.177391 1.092994 48 H 5.943922 4.265967 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473679 4.242538 0.000000 21 C 4.741510 3.034667 2.509771 3.726718 1.406874 22 C 5.999793 4.415920 3.784332 2.458814 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958460 3.775827 2.458890 2.431562 25 C 4.174461 3.776083 2.495696 3.727725 1.406165 26 C 3.889937 6.286597 5.797195 10.345389 6.806971 27 C 4.901085 7.280917 6.598738 10.584893 7.418057 28 C 6.155801 8.573574 7.952140 11.923972 8.799491 29 C 6.608616 9.035025 8.600646 12.975926 9.599123 30 C 5.901143 8.261677 8.009315 12.791829 9.143550 31 C 4.558166 6.898927 6.654540 11.545683 7.811813 32 H 6.836674 8.042487 7.169164 9.064952 7.284066 33 H 5.769938 7.660443 7.279647 11.394048 8.157152 34 H 2.451504 4.216868 3.201912 7.138912 3.812352 35 H 2.123253 4.280230 4.347705 9.831756 5.720284 36 H 3.504223 1.079797 2.215945 6.624356 2.944992 37 H 4.849992 2.744594 2.735409 4.590684 2.165860 38 H 6.886905 5.076390 4.656589 2.681484 3.413558 39 H 6.200223 5.897321 4.644296 2.681924 3.413843 40 H 3.795749 4.049517 2.697429 4.599686 2.155360 41 H 4.922519 7.183487 6.326110 9.826992 6.959237 42 H 7.671827 10.100492 9.676126 13.993909 10.668816 43 H 6.543756 8.819448 8.708172 13.683662 9.917438 44 H 3.388322 5.158675 5.030562 9.923672 6.156560 45 H 2.580839 3.967831 3.577885 8.172734 4.522207 46 H 2.783125 4.824280 4.216811 8.614703 5.114887 47 H 2.696531 4.494991 4.406913 9.460724 5.595535 48 H 3.447991 5.727023 5.425917 10.280165 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419877 2.795288 2.418075 1.388922 0.000000 26 C 8.090594 9.133345 9.083648 7.964499 6.750853 27 C 8.760490 9.670522 9.421542 8.189273 7.101174 28 C 10.145220 11.056361 10.783950 9.530200 8.465644 29 C 10.908858 11.919519 11.773382 10.574105 9.428273 30 C 10.388064 11.498211 11.514773 10.410000 9.175483 31 C 9.031036 10.164075 10.241016 9.188058 7.922454 32 H 8.085021 8.545254 8.265385 7.476736 6.955035 33 H 9.179227 10.152806 10.219380 9.312900 8.246978 34 H 5.152163 6.045560 5.885580 4.756646 3.562771 35 H 6.829094 8.100721 8.429474 7.565742 6.187633 36 H 2.934069 4.259311 5.289401 5.302448 4.303527 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148497 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414965 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318925 9.114628 8.734401 7.450306 6.463549 42 H 11.985468 12.985494 12.810825 11.591119 10.466845 43 H 11.115686 12.278103 12.377868 11.319054 10.051787 44 H 7.135734 8.295720 8.602780 7.813200 6.572129 45 H 5.480207 6.577973 6.864864 6.129095 4.936255 46 H 6.472214 7.462450 7.346161 6.188172 4.956376 47 H 6.791396 7.951210 8.113958 7.150578 5.836778 48 H 7.859347 8.965596 8.970649 7.856439 6.571617 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647682 5.643157 6.457756 7.211491 7.215864 33 H 3.240664 3.801757 4.218814 4.190716 3.677362 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017342 5.077711 4.123396 36 H 7.339685 8.356199 9.643577 10.074244 9.256245 37 H 8.399602 9.209619 10.580969 11.231579 10.587060 38 H 10.114318 10.697124 12.085280 12.919091 12.451580 39 H 8.179998 8.220376 9.508228 10.644524 10.622021 40 H 5.925542 6.159435 7.502008 8.514034 8.353381 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023151 4.082947 45 H 3.476500 4.508087 5.735828 6.163268 5.456430 46 H 3.342926 3.674579 4.752082 5.456882 5.238675 47 H 4.027015 4.747828 5.658049 5.979271 5.423422 48 H 2.687756 3.215548 3.949032 4.255576 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481434 0.000000 33 H 3.160444 4.169412 0.000000 34 H 4.452835 5.084530 5.046559 0.000000 35 H 2.851782 7.157484 4.801815 3.491116 0.000000 36 H 7.895841 8.848413 8.574153 5.258542 5.223341 37 H 9.207526 8.548580 9.352605 5.685952 6.846338 38 H 11.101480 9.311616 10.992932 7.071220 8.969746 39 H 9.476436 7.514793 9.589364 5.034524 8.100085 40 H 7.158974 6.565177 7.659288 2.766825 5.645196 41 H 3.373571 5.320360 4.367975 3.192655 4.540828 42 H 3.394388 7.989332 4.955346 6.955436 6.084025 43 H 2.138658 7.997138 4.152251 6.577417 4.593867 44 H 2.832241 5.172528 2.672986 3.655830 2.563554 45 H 4.125056 4.623718 3.786965 2.567293 3.040528 46 H 4.264033 7.492308 6.346365 2.675181 3.066906 47 H 4.446256 8.655869 6.894460 3.899909 2.515233 48 H 3.082101 7.938053 5.821036 3.767044 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307523 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317018 4.963699 4.310977 0.000000 40 H 4.778321 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878034 10.162945 7.379274 5.476272 42 H 11.135732 12.313840 13.990450 11.620614 9.532657 43 H 9.764888 11.231787 13.200260 11.583571 9.271795 44 H 6.048091 7.156778 9.107899 8.320554 6.121487 45 H 4.872246 5.595882 7.402267 6.688225 4.610364 46 H 5.834773 6.905294 8.485062 6.414722 4.083636 47 H 5.385398 6.973073 8.876214 7.571447 5.188485 48 H 6.721955 8.137247 9.952449 8.122093 5.739081 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527141 0.000000 44 H 4.507528 6.023898 4.558069 0.000000 45 H 4.587565 7.222310 6.105978 1.770758 0.000000 46 H 3.520449 6.409360 6.070489 4.785321 4.436953 47 H 4.920122 6.891182 6.000084 4.917681 4.848366 48 H 3.580913 5.150072 4.557046 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770102 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): 0.2268753 0.0712126 0.0648098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0247343586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.chk" B after Tr= 0.000005 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3703. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3698 3546. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3703. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 3667 731. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 0.000002274 0.000001505 2 9 0.000000422 0.000002143 0.000001477 3 9 -0.000002063 -0.000000668 -0.000000863 4 8 -0.000000591 -0.000000429 -0.000000375 5 7 0.000001865 -0.000000503 0.000000064 6 7 0.000002011 -0.000001420 -0.000000524 7 7 0.000002712 -0.000001576 -0.000000495 8 7 -0.000000370 0.000000478 0.000000175 9 7 -0.000000091 -0.000003567 -0.000002315 10 6 0.000002543 -0.000002073 -0.000000755 11 6 0.000002178 -0.000000668 0.000000059 12 6 0.000001318 0.000000380 0.000000499 13 6 -0.000000121 0.000000490 0.000000285 14 6 -0.000000643 0.000001416 0.000000792 15 6 -0.000002006 0.000001572 0.000000606 16 6 -0.000000262 0.000001288 0.000000768 17 6 0.000000322 0.000001482 0.000000988 18 6 -0.000000003 0.000000513 0.000000390 19 6 -0.000000136 -0.000002834 -0.000001928 20 6 -0.000000008 -0.000000336 -0.000000225 21 6 0.000000615 -0.000000392 -0.000000112 22 6 0.000000614 -0.000001217 -0.000000684 23 6 -0.000000051 -0.000002017 -0.000001298 24 6 -0.000000661 -0.000002000 -0.000001370 25 6 -0.000000610 -0.000001182 -0.000000859 26 6 -0.000000480 0.000000595 0.000000294 27 6 -0.000001132 -0.000000089 -0.000000300 28 6 -0.000001449 0.000000033 -0.000000266 29 6 -0.000001145 0.000000835 0.000000309 30 6 -0.000000516 0.000001562 0.000000897 31 6 -0.000000187 0.000001432 0.000000909 32 1 0.000002849 -0.000002835 -0.000001238 33 1 0.000002193 -0.000000012 0.000000448 34 1 -0.000000461 -0.000000408 -0.000000389 35 1 -0.000000301 0.000002102 0.000001284 36 1 0.000000605 0.000001741 0.000001260 37 1 0.000001066 0.000000247 0.000000385 38 1 0.000001026 -0.000001218 -0.000000581 39 1 -0.000001133 -0.000002617 -0.000001928 40 1 -0.000001086 -0.000001141 -0.000000983 41 1 -0.000001371 -0.000000740 -0.000000768 42 1 -0.000001419 0.000000921 0.000000293 43 1 -0.000000272 0.000002219 0.000001373 44 1 0.000001617 0.000001046 0.000001002 45 1 0.000001516 0.000000309 0.000000523 46 1 -0.000002403 0.000000901 0.000000079 47 1 -0.000002387 0.000002209 0.000000942 48 1 -0.000002296 0.000001757 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001283 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 0.000000077 RMS 0.000000013 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 DE= 3.55D-11 DEPred=-1.45D-12 R=-2.44D+01 Trust test=-2.44D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00093 0.00223 0.00235 0.00397 0.00454 Eigenvalues --- 0.00820 0.00909 0.01150 0.01363 0.01579 Eigenvalues --- 0.01741 0.01851 0.01944 0.02002 0.02023 Eigenvalues --- 0.02083 0.02094 0.02109 0.02130 0.02139 Eigenvalues --- 0.02146 0.02162 0.02165 0.02188 0.02194 Eigenvalues --- 0.02204 0.02216 0.02228 0.02241 0.02356 Eigenvalues --- 0.02420 0.02459 0.03114 0.04350 0.04778 Eigenvalues --- 0.04802 0.05087 0.05284 0.05503 0.05546 Eigenvalues --- 0.05796 0.05925 0.06615 0.06925 0.07107 Eigenvalues --- 0.07415 0.08276 0.08394 0.09688 0.12425 Eigenvalues --- 0.14687 0.14788 0.15878 0.15927 0.15988 Eigenvalues --- 0.15995 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16033 0.16047 0.16211 0.17204 0.18034 Eigenvalues --- 0.18950 0.20059 0.20520 0.21923 0.22013 Eigenvalues --- 0.22644 0.22997 0.23018 0.23495 0.23863 Eigenvalues --- 0.24051 0.24252 0.24583 0.24885 0.24935 Eigenvalues --- 0.24997 0.25135 0.25495 0.25728 0.26487 Eigenvalues --- 0.27242 0.27715 0.28177 0.29477 0.29856 Eigenvalues --- 0.31948 0.33571 0.34098 0.34296 0.34403 Eigenvalues --- 0.34581 0.34740 0.34948 0.35341 0.35380 Eigenvalues --- 0.35404 0.35418 0.35448 0.35496 0.35513 Eigenvalues --- 0.35728 0.35871 0.36044 0.36232 0.37380 Eigenvalues --- 0.37481 0.38341 0.40681 0.41316 0.41647 Eigenvalues --- 0.42421 0.43211 0.44553 0.44830 0.45396 Eigenvalues --- 0.45953 0.46208 0.46365 0.46872 0.47409 Eigenvalues --- 0.47758 0.48443 0.48811 0.49570 0.49862 Eigenvalues --- 0.51538 0.51770 0.52452 0.54365 0.57870 Eigenvalues --- 0.63317 0.65818 1.25905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.55433753D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.52116 0.45611 0.06131 -0.09518 0.05661 Iteration 1 RMS(Cart)= 0.00000163 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.116946D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977068 7.982278 6.709827 2 9 0 -1.990021 10.824638 2.785425 3 9 0 2.388494 9.336282 -0.083326 4 8 0 1.104708 8.427032 4.470849 5 7 0 1.120817 11.247637 5.075242 6 7 0 2.165742 10.973455 5.904516 7 7 0 2.660315 12.732562 4.557145 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756783 4.161493 12.007649 10 6 0 3.056714 11.888862 5.552454 11 6 0 1.438523 12.295620 4.284511 12 6 0 -0.095023 10.449805 5.109914 13 6 0 -0.041583 9.199793 4.173357 14 6 0 -1.346416 8.339805 4.380696 15 6 0 -1.371875 7.107162 3.452860 16 6 0 -1.471212 7.890682 5.817913 17 6 0 -2.190295 7.271028 8.072253 18 6 0 -0.870224 7.017320 7.791518 19 6 0 2.973684 4.646743 11.295669 20 6 0 0.117808 6.414415 8.703675 21 6 0 -0.128081 6.321129 10.085749 22 6 0 0.800979 5.740824 10.937755 23 6 0 2.010305 5.243232 10.420286 24 6 0 2.271077 5.336903 9.042635 25 6 0 1.332251 5.916629 8.199055 26 6 0 0.080806 9.646591 2.713138 27 6 0 1.194295 9.282103 1.947558 28 6 0 1.298685 9.705547 0.628711 29 6 0 0.330843 10.490265 0.015452 30 6 0 -0.784575 10.861474 0.765546 31 6 0 -0.886346 10.438100 2.083550 32 1 0 4.022563 11.954111 6.034914 33 1 0 0.760730 12.703091 3.548257 34 1 0 0.928388 7.982467 5.324591 35 1 0 -2.204443 8.973646 4.145262 36 1 0 -2.740860 7.066734 8.978401 37 1 0 -1.045772 6.718709 10.504907 38 1 0 0.600902 5.677306 12.001503 39 1 0 3.202686 4.953610 8.641219 40 1 0 1.532143 5.980307 7.136261 41 1 0 1.970857 8.670135 2.386323 42 1 0 0.448185 10.800083 -1.016428 43 1 0 -1.573662 11.472473 0.342421 44 1 0 -0.935148 11.090010 4.839311 45 1 0 -0.223095 10.126141 6.142967 46 1 0 -0.492964 6.482271 3.625837 47 1 0 -2.267323 6.509906 3.642840 48 1 0 -1.382121 7.413094 2.404321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945119 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676722 4.262220 4.818231 0.000000 5 N 5.488816 3.885808 5.645450 2.884678 0.000000 6 N 6.003679 5.198196 6.211619 3.108933 1.361888 7 N 7.679800 5.329615 5.756959 4.578749 2.200790 8 N 2.569060 5.293871 7.454477 2.793357 4.436427 9 N 9.381368 12.746477 13.222795 9.057134 10.257681 10 C 7.280620 5.853081 6.222877 4.118794 2.094420 11 C 6.632083 4.020692 5.360795 3.887432 1.350726 12 C 4.117595 3.022378 5.863236 2.437083 1.454650 13 C 4.066091 2.891865 4.903392 1.414089 2.521555 14 C 2.865607 3.022170 5.905084 2.454332 3.876226 15 C 3.735011 3.827166 5.622630 2.985267 5.097958 16 C 1.752570 4.251264 7.198036 2.955947 4.305732 17 C 1.726583 6.373288 9.578311 5.016324 5.979880 18 C 2.557341 6.388316 8.832327 4.112723 5.407216 19 C 8.219926 11.628801 12.321353 8.022582 9.257356 20 C 4.001485 7.675851 9.534395 4.789720 6.126303 21 C 4.719427 8.777422 10.901118 6.122230 7.136905 22 C 6.096977 10.004766 11.700929 7.009197 8.049618 23 C 6.792920 10.268681 11.279270 6.808266 8.087865 24 C 6.323214 9.350127 9.964536 5.640084 7.211109 25 C 5.005490 8.027044 9.022611 4.500380 6.182440 26 C 5.300383 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630969 4.088932 1.353158 4.053918 4.709705 29 C 7.876988 3.629182 2.361221 4.970550 5.176790 30 C 6.959258 2.352523 3.621486 4.819249 4.727908 31 C 5.639559 1.363869 4.078472 3.702417 3.692462 32 H 8.076249 6.927198 6.852451 4.837403 3.136911 33 H 6.800936 3.417182 5.212812 4.387958 2.140021 34 H 4.143847 4.800251 5.762837 0.978572 3.280326 35 H 2.856004 2.306795 6.253602 3.369760 4.134399 36 H 2.457731 7.282757 10.657205 6.079213 6.901243 37 H 4.441749 8.794354 11.434882 6.629690 7.395036 38 H 6.790920 10.869407 12.752516 8.032781 8.903482 39 H 7.147899 9.783838 9.797367 5.818776 7.527625 40 H 4.952042 7.402901 8.007392 3.643293 5.671133 41 H 6.606648 4.526557 2.591783 2.270365 3.820520 42 H 8.908839 4.516585 2.603497 6.014367 6.145013 43 H 7.395598 2.561506 4.521422 5.787253 5.450721 44 H 4.162483 2.324140 6.193102 3.374645 2.075453 45 H 3.535795 3.857851 6.797867 2.728738 2.050339 46 H 4.234594 4.669434 5.496005 2.654938 5.235817 47 H 3.475346 4.407831 6.599193 3.966304 5.998114 48 H 4.626577 3.486174 4.909641 3.388647 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517233 6.518142 0.000000 9 N 9.283451 11.409446 7.655399 0.000000 10 C 1.325047 1.363672 5.823726 10.093159 0.000000 11 C 2.213907 1.325905 5.737638 11.453612 2.095632 12 C 2.452888 3.620555 3.404735 10.097426 3.492874 13 C 3.318896 4.464079 2.998372 10.059234 4.328100 14 C 4.646869 5.948222 2.487699 10.083221 5.775498 15 C 5.785635 7.008789 3.188101 10.400216 6.847287 16 C 4.768482 6.488671 1.306165 8.919171 6.046323 17 C 6.114091 8.106340 2.313803 7.779736 7.429999 18 C 5.331873 7.455861 1.386407 6.880458 6.645763 19 C 8.351323 10.530260 6.508482 1.164314 9.243360 20 C 5.728365 7.973520 2.472733 5.406851 6.966845 21 C 6.662467 8.913309 3.748186 4.842509 7.854510 22 C 7.387591 9.646435 4.895489 3.517917 8.478690 23 C 7.297382 9.533571 5.108922 2.596164 8.303924 24 C 6.452101 8.658343 4.265588 3.518553 7.465036 25 C 5.615256 7.841186 2.881262 4.843991 6.756170 26 C 4.036387 4.424641 4.460190 11.401186 4.684605 27 C 4.411564 4.567803 5.222185 11.575509 4.822765 28 C 5.494861 5.142903 6.572264 12.894146 5.665754 29 C 6.187197 5.575062 7.248040 13.985822 6.328099 30 C 5.926712 5.453848 6.725099 13.852745 6.222982 31 C 4.919515 4.895103 5.396875 12.627042 5.448461 32 H 2.103920 2.155344 6.450433 9.821868 1.081615 33 H 3.243093 2.151081 6.225580 12.389372 3.154571 34 H 3.288368 5.113897 1.945133 8.201397 4.454392 35 H 5.117883 6.161572 3.328857 10.977713 6.177253 36 H 6.984696 8.990094 3.357233 7.735382 8.282626 37 H 7.041326 9.234575 4.089907 5.644655 8.251524 38 H 8.226249 10.461179 5.853307 3.501045 9.284647 39 H 6.693529 8.802608 4.902849 3.502474 7.593385 40 H 5.181715 7.315569 2.533581 5.655752 6.304267 41 H 4.209625 4.657374 4.971664 10.774381 4.643670 42 H 7.132989 6.300216 8.320394 14.988138 7.151229 43 H 6.720793 6.105594 7.482686 14.762845 6.982707 44 H 3.280818 3.962947 4.100716 11.018332 4.133002 45 H 2.545848 4.197894 2.793196 9.263420 3.770018 46 H 5.694895 7.062339 3.013215 9.679934 6.748577 47 H 6.685096 7.989932 3.477141 10.572366 7.805457 48 H 6.124938 7.019450 4.197168 11.366845 7.046027 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433252 1.562858 0.000000 14 C 4.838762 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263734 4.823923 4.851647 3.934718 4.694193 18 C 6.744618 4.424238 4.305917 3.689096 4.368487 19 C 10.488965 9.019759 8.974934 8.950912 9.297698 20 C 7.474080 5.407844 5.320480 4.953708 5.501828 21 C 8.473674 6.465755 6.576516 6.173088 6.794121 22 C 9.361489 7.545929 7.644047 7.372993 7.912763 23 C 9.365407 7.729221 7.673900 7.571855 7.966078 24 C 8.470930 6.870698 6.631756 6.620978 6.902934 25 C 7.485084 5.668296 5.373344 5.256130 5.590709 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821293 3.609206 2.547225 3.641882 3.685313 28 C 4.482511 4.751581 3.823169 4.789489 4.675394 29 C 4.765619 5.112392 4.369462 5.147139 5.114725 30 C 4.402505 4.417973 3.863469 4.443398 4.654184 31 C 3.701301 3.128133 2.571833 3.145058 3.633992 32 H 3.139715 4.480299 5.250615 6.680239 7.698044 33 H 1.080511 2.872000 3.647952 4.916430 5.989284 34 H 4.466016 2.679778 1.935993 2.488647 3.092046 35 H 4.932150 2.749410 2.174832 1.092427 2.157859 36 H 8.175640 5.780208 5.909694 4.970319 5.692746 37 H 8.715904 6.628042 6.874059 6.342262 7.070261 38 H 10.200768 8.411602 8.608169 8.304074 8.889073 39 H 8.717700 7.318002 6.965425 7.093144 7.244547 40 H 6.929966 5.170122 4.649785 4.631033 4.823957 41 H 4.126820 3.853963 2.742981 3.884706 3.841125 42 H 5.596191 6.160345 5.452951 6.196976 6.076580 43 H 5.029005 5.095215 4.710457 5.115947 5.363906 44 H 2.719488 1.090367 2.194282 2.818350 4.239817 45 H 3.304766 1.090118 2.184131 2.749263 4.203641 46 H 6.161130 4.254664 2.808638 2.179133 1.092196 47 H 6.900691 4.732230 3.531410 2.177391 1.092994 48 H 5.943922 4.265967 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473680 4.242538 0.000000 21 C 4.741510 3.034667 2.509771 3.726717 1.406874 22 C 5.999793 4.415920 3.784332 2.458813 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958460 3.775827 2.458890 2.431562 25 C 4.174461 3.776083 2.495696 3.727725 1.406165 26 C 3.889936 6.286597 5.797195 10.345389 6.806971 27 C 4.901085 7.280918 6.598739 10.584893 7.418057 28 C 6.155801 8.573574 7.952140 11.923972 8.799492 29 C 6.608615 9.035025 8.600646 12.975927 9.599123 30 C 5.901143 8.261677 8.009315 12.791828 9.143550 31 C 4.558166 6.898927 6.654540 11.545683 7.811813 32 H 6.836674 8.042489 7.169165 9.064950 7.284067 33 H 5.769938 7.660443 7.279647 11.394047 8.157151 34 H 2.451504 4.216868 3.201912 7.138912 3.812352 35 H 2.123253 4.280230 4.347705 9.831756 5.720284 36 H 3.504223 1.079797 2.215945 6.624356 2.944992 37 H 4.849992 2.744594 2.735409 4.590684 2.165860 38 H 6.886905 5.076390 4.656589 2.681484 3.413558 39 H 6.200223 5.897321 4.644296 2.681924 3.413843 40 H 3.795749 4.049517 2.697429 4.599686 2.155360 41 H 4.922519 7.183487 6.326110 9.826993 6.959238 42 H 7.671827 10.100492 9.676126 13.993909 10.668816 43 H 6.543756 8.819448 8.708172 13.683661 9.917438 44 H 3.388322 5.158675 5.030561 9.923670 6.156559 45 H 2.580839 3.967832 3.577885 8.172732 4.522206 46 H 2.783125 4.824280 4.216811 8.614705 5.114888 47 H 2.696531 4.494990 4.406913 9.460725 5.595535 48 H 3.447991 5.727022 5.425917 10.280166 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419877 2.795288 2.418075 1.388922 0.000000 26 C 8.090595 9.133345 9.083648 7.964499 6.750853 27 C 8.760491 9.670522 9.421542 8.189273 7.101173 28 C 10.145221 11.056361 10.783950 9.530200 8.465644 29 C 10.908859 11.919519 11.773382 10.574105 9.428273 30 C 10.388065 11.498211 11.514772 10.410000 9.175483 31 C 9.031036 10.164075 10.241016 9.188058 7.922454 32 H 8.085023 8.545255 8.265383 7.476733 6.955033 33 H 9.179227 10.152805 10.219379 9.312898 8.246976 34 H 5.152164 6.045561 5.885580 4.756645 3.562770 35 H 6.829094 8.100721 8.429474 7.565742 6.187633 36 H 2.934069 4.259311 5.289401 5.302448 4.303527 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148497 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414964 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318926 9.114629 8.734402 7.450306 6.463549 42 H 11.985468 12.985495 12.810825 11.591119 10.466844 43 H 11.115686 12.278103 12.377868 11.319053 10.051787 44 H 7.135734 8.295719 8.602778 7.813198 6.572127 45 H 5.480207 6.577973 6.864862 6.129092 4.936252 46 H 6.472215 7.462451 7.346162 6.188174 4.956378 47 H 6.791396 7.951210 8.113959 7.150580 5.836780 48 H 7.859348 8.965596 8.970650 7.856440 6.571618 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647681 5.643156 6.457754 7.211489 7.215863 33 H 3.240665 3.801759 4.218816 4.190717 3.677363 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017341 5.077710 4.123396 36 H 7.339685 8.356199 9.643577 10.074244 9.256245 37 H 8.399603 9.209620 10.580969 11.231579 10.587061 38 H 10.114319 10.697125 12.085281 12.919092 12.451580 39 H 8.179997 8.220376 9.508228 10.644524 10.622020 40 H 5.925541 6.159434 7.502007 8.514033 8.353381 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023151 4.082947 45 H 3.476500 4.508087 5.735828 6.163268 5.456430 46 H 3.342925 3.674578 4.752081 5.456882 5.238675 47 H 4.027015 4.747827 5.658048 5.979271 5.423422 48 H 2.687756 3.215548 3.949032 4.255576 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481432 0.000000 33 H 3.160445 4.169412 0.000000 34 H 4.452835 5.084529 5.046559 0.000000 35 H 2.851782 7.157484 4.801814 3.491116 0.000000 36 H 7.895841 8.848416 8.574153 5.258543 5.223341 37 H 9.207526 8.548584 9.352606 5.685953 6.846338 38 H 11.101480 9.311618 10.992932 7.071221 8.969746 39 H 9.476436 7.514788 9.589362 5.034523 8.100085 40 H 7.158973 6.565173 7.659286 2.766823 5.645196 41 H 3.373571 5.320359 4.367978 3.192655 4.540828 42 H 3.394388 7.989330 4.955348 6.955436 6.084024 43 H 2.138658 7.997136 4.152251 6.577417 4.593867 44 H 2.832241 5.172528 2.672986 3.655829 2.563554 45 H 4.125056 4.623718 3.786965 2.567292 3.040528 46 H 4.264033 7.492308 6.346366 2.675181 3.066906 47 H 4.446256 8.655869 6.894461 3.899910 2.515233 48 H 3.082101 7.938052 5.821036 3.767044 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307523 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317018 4.963699 4.310977 0.000000 40 H 4.778321 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878035 10.162946 7.379273 5.476271 42 H 11.135732 12.313841 13.990450 11.620614 9.532657 43 H 9.764888 11.231787 13.200260 11.583571 9.271794 44 H 6.048091 7.156779 9.107898 8.320552 6.121484 45 H 4.872247 5.595883 7.402266 6.688222 4.610361 46 H 5.834772 6.905294 8.485062 6.414724 4.083638 47 H 5.385397 6.973072 8.876214 7.571449 5.188488 48 H 6.721954 8.137247 9.952449 8.122094 5.739083 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527142 0.000000 44 H 4.507528 6.023898 4.558069 0.000000 45 H 4.587565 7.222310 6.105978 1.770758 0.000000 46 H 3.520449 6.409360 6.070489 4.785321 4.436953 47 H 4.920122 6.891182 6.000084 4.917681 4.848366 48 H 3.580913 5.150072 4.557047 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268753 0.0712126 0.0648098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0247562675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3678 140. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3619 1043. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 1 cycles NFock= 1 Conv=0.76D-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 0.000000201 0.000002292 0.000001528 2 9 0.000000442 0.000002129 0.000001455 3 9 -0.000002037 -0.000000663 -0.000000861 4 8 -0.000000566 -0.000000401 -0.000000377 5 7 0.000001846 -0.000000503 0.000000012 6 7 0.000002021 -0.000001401 -0.000000420 7 7 0.000002661 -0.000001624 -0.000000491 8 7 -0.000000370 0.000000400 0.000000182 9 7 -0.000000116 -0.000003582 -0.000002348 10 6 0.000002537 -0.000002006 -0.000000767 11 6 0.000002299 -0.000000657 0.000000002 12 6 0.000001250 0.000000336 0.000000479 13 6 -0.000000112 0.000000479 0.000000278 14 6 -0.000000634 0.000001445 0.000000788 15 6 -0.000002007 0.000001569 0.000000598 16 6 -0.000000288 0.000001277 0.000000782 17 6 0.000000330 0.000001502 0.000001019 18 6 -0.000000012 0.000000549 0.000000356 19 6 -0.000000049 -0.000002871 -0.000001837 20 6 0.000000001 -0.000000338 -0.000000217 21 6 0.000000611 -0.000000348 -0.000000114 22 6 0.000000571 -0.000001171 -0.000000657 23 6 -0.000000079 -0.000002009 -0.000001323 24 6 -0.000000669 -0.000002028 -0.000001442 25 6 -0.000000634 -0.000001191 -0.000000875 26 6 -0.000000488 0.000000605 0.000000317 27 6 -0.000001103 -0.000000083 -0.000000309 28 6 -0.000001478 0.000000044 -0.000000272 29 6 -0.000001148 0.000000837 0.000000314 30 6 -0.000000511 0.000001540 0.000000894 31 6 -0.000000236 0.000001447 0.000000896 32 1 0.000002829 -0.000002827 -0.000001225 33 1 0.000002204 -0.000000038 0.000000445 34 1 -0.000000464 -0.000000424 -0.000000372 35 1 -0.000000306 0.000002096 0.000001283 36 1 0.000000612 0.000001753 0.000001252 37 1 0.000001090 0.000000265 0.000000388 38 1 0.000001038 -0.000001200 -0.000000568 39 1 -0.000001137 -0.000002649 -0.000001935 40 1 -0.000001096 -0.000001165 -0.000000977 41 1 -0.000001364 -0.000000735 -0.000000760 42 1 -0.000001420 0.000000918 0.000000300 43 1 -0.000000271 0.000002208 0.000001371 44 1 0.000001616 0.000001042 0.000001004 45 1 0.000001517 0.000000311 0.000000529 46 1 -0.000002399 0.000000901 0.000000084 47 1 -0.000002385 0.000002211 0.000000942 48 1 -0.000002297 0.000001755 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001284 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 0.000000259 RMS 0.000000059 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 Trust test= 0.00D+00 RLast= 4.86D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00011 0.00158 0.00235 0.00436 0.00571 Eigenvalues --- 0.00790 0.00931 0.01201 0.01575 0.01609 Eigenvalues --- 0.01754 0.01835 0.01971 0.02023 0.02080 Eigenvalues --- 0.02089 0.02099 0.02110 0.02121 0.02143 Eigenvalues --- 0.02162 0.02166 0.02168 0.02185 0.02188 Eigenvalues --- 0.02211 0.02220 0.02234 0.02254 0.02392 Eigenvalues --- 0.02454 0.03089 0.03959 0.04169 0.04429 Eigenvalues --- 0.05013 0.05023 0.05511 0.05522 0.05659 Eigenvalues --- 0.05808 0.06430 0.06618 0.06977 0.07119 Eigenvalues --- 0.08052 0.08361 0.09484 0.11190 0.12395 Eigenvalues --- 0.14153 0.15258 0.15865 0.15914 0.15939 Eigenvalues --- 0.15973 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16034 0.16051 0.16287 0.17532 0.18138 Eigenvalues --- 0.18642 0.19161 0.20864 0.21959 0.22043 Eigenvalues --- 0.22558 0.22891 0.23040 0.23379 0.23869 Eigenvalues --- 0.24109 0.24224 0.24512 0.24889 0.24998 Eigenvalues --- 0.25111 0.25319 0.25690 0.26375 0.26998 Eigenvalues --- 0.27295 0.27993 0.29389 0.29616 0.31846 Eigenvalues --- 0.32541 0.33706 0.34080 0.34402 0.34529 Eigenvalues --- 0.34685 0.34849 0.35013 0.35315 0.35380 Eigenvalues --- 0.35409 0.35444 0.35474 0.35541 0.35683 Eigenvalues --- 0.35833 0.35912 0.36040 0.36266 0.37234 Eigenvalues --- 0.37983 0.40157 0.41221 0.41690 0.42099 Eigenvalues --- 0.42781 0.43823 0.44756 0.44924 0.45675 Eigenvalues --- 0.46192 0.46311 0.46721 0.47266 0.47407 Eigenvalues --- 0.47873 0.48592 0.49441 0.49999 0.51537 Eigenvalues --- 0.51745 0.52102 0.53385 0.54307 0.58057 Eigenvalues --- 0.63765 0.64995 1.25716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.30390221D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08265 0.71862 0.21211 0.01235 -0.02573 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13994 D71 3.10705 0.00000 0.00000 0.00000 0.00000 3.10705 D72 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D73 2.88866 0.00000 0.00000 0.00000 0.00000 2.88866 D74 -0.25484 0.00000 0.00000 0.00000 0.00000 -0.25484 D75 -0.26683 0.00000 0.00000 0.00000 0.00000 -0.26683 D76 2.87286 0.00000 0.00000 0.00000 0.00000 2.87286 D77 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D78 -0.02785 0.00000 0.00000 0.00000 0.00000 -0.02785 D79 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D80 3.11562 0.00000 0.00000 0.00000 0.00000 3.11562 D81 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13384 D82 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D83 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D84 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11886 0.00000 0.00000 0.00000 0.00000 -3.11886 D88 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00586 0.00000 0.00000 0.00000 0.00000 0.00586 D92 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D93 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D94 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D105 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00845 D106 3.13094 0.00000 0.00000 0.00000 0.00000 3.13094 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D111 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D112 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.041238D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7266 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3639 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3532 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9786 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3507 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4546 -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) 1.3259 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5629 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0901 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5764 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0924 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4318 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4069 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4062 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3877 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4064 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4052 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3889 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3996 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3994 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3887 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3881 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.342 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6033 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4023 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0888 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5009 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4179 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3599 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5837 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2072 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5741 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2172 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6127 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.952 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4321 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3169 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4247 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.477 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3185 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.538 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.602 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7995 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1925 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1663 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2206 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9172 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5239 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.738 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8322 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7727 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4604 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7205 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2159 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3982 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2137 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7095 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6088 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6522 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1927 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4578 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6514 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8697 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6607 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5164 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8101 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9514 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6353 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.409 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1983 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1155 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6861 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9205 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2198 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8526 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8501 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2183 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9297 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1507 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7828 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8563 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9183 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.225 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9024 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3815 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7143 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5974 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5878 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8114 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9834 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7764 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2402 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4853 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8893 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6253 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0561 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4333 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5107 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2224 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4902 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2874 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2126 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.486 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.3014 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9875 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0175 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0573 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4456 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3413 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4681 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.0804 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2648 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5686 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0049 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.067 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0404 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4265 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.9994 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6145 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.0509 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.12 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.4303 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.8026 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.0265 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.7162 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0321 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5909 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0555 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6062 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0554 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4151 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4409 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8066 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7211 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9799 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0813 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0142 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.5703 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8571 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.21 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2056 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6484 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.2845 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.7 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8604 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5149 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7566 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4464 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1783 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0635 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.3994 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7747 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9835 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4731 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7911 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.8022 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5158 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5655 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1164 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9345 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9159 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4218 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2226 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7587 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4211 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7561 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2625 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3998 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.134 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6466 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1741 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0452 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1617 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6189 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6627 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9056 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0211 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2218 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.5079 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.6011 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.2881 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.6029 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3853 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5954 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5073 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.512 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5558 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0539 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.338 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8398 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3348 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8339 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6977 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8014 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8362 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0134 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3356 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4872 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9974 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1998 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1799 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9776 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0008 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4994 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7978 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2976 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3519 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6905 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0043 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9534 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4844 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3898 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8266 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0476 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9546 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.053 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.088 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9045 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9583 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.036 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0493 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9564 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0022 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9665 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.992 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0393 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8249 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0514 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2057 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977068 7.982278 6.709827 2 9 0 -1.990021 10.824638 2.785425 3 9 0 2.388494 9.336282 -0.083326 4 8 0 1.104708 8.427032 4.470849 5 7 0 1.120817 11.247637 5.075242 6 7 0 2.165742 10.973455 5.904516 7 7 0 2.660315 12.732562 4.557145 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756783 4.161493 12.007649 10 6 0 3.056714 11.888862 5.552454 11 6 0 1.438523 12.295620 4.284511 12 6 0 -0.095023 10.449805 5.109914 13 6 0 -0.041583 9.199793 4.173357 14 6 0 -1.346416 8.339805 4.380696 15 6 0 -1.371875 7.107162 3.452860 16 6 0 -1.471212 7.890682 5.817913 17 6 0 -2.190295 7.271028 8.072253 18 6 0 -0.870224 7.017320 7.791518 19 6 0 2.973684 4.646743 11.295669 20 6 0 0.117808 6.414415 8.703675 21 6 0 -0.128081 6.321129 10.085749 22 6 0 0.800979 5.740824 10.937755 23 6 0 2.010305 5.243232 10.420286 24 6 0 2.271077 5.336903 9.042635 25 6 0 1.332251 5.916629 8.199055 26 6 0 0.080806 9.646591 2.713138 27 6 0 1.194295 9.282103 1.947558 28 6 0 1.298685 9.705547 0.628711 29 6 0 0.330843 10.490265 0.015452 30 6 0 -0.784575 10.861474 0.765546 31 6 0 -0.886346 10.438100 2.083550 32 1 0 4.022563 11.954111 6.034914 33 1 0 0.760730 12.703091 3.548257 34 1 0 0.928388 7.982467 5.324591 35 1 0 -2.204443 8.973646 4.145262 36 1 0 -2.740860 7.066734 8.978401 37 1 0 -1.045772 6.718709 10.504907 38 1 0 0.600902 5.677306 12.001503 39 1 0 3.202686 4.953610 8.641219 40 1 0 1.532143 5.980307 7.136261 41 1 0 1.970857 8.670135 2.386323 42 1 0 0.448185 10.800083 -1.016428 43 1 0 -1.573662 11.472473 0.342421 44 1 0 -0.935148 11.090010 4.839311 45 1 0 -0.223095 10.126141 6.142967 46 1 0 -0.492964 6.482271 3.625837 47 1 0 -2.267323 6.509906 3.642840 48 1 0 -1.382121 7.413094 2.404321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945119 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676722 4.262220 4.818231 0.000000 5 N 5.488816 3.885808 5.645450 2.884678 0.000000 6 N 6.003679 5.198196 6.211619 3.108933 1.361888 7 N 7.679800 5.329615 5.756959 4.578749 2.200790 8 N 2.569060 5.293871 7.454477 2.793357 4.436427 9 N 9.381368 12.746477 13.222795 9.057134 10.257681 10 C 7.280620 5.853081 6.222877 4.118794 2.094420 11 C 6.632083 4.020692 5.360795 3.887432 1.350726 12 C 4.117595 3.022378 5.863236 2.437083 1.454650 13 C 4.066091 2.891865 4.903392 1.414089 2.521555 14 C 2.865607 3.022170 5.905084 2.454332 3.876226 15 C 3.735011 3.827166 5.622630 2.985267 5.097958 16 C 1.752570 4.251264 7.198036 2.955947 4.305732 17 C 1.726583 6.373288 9.578311 5.016324 5.979880 18 C 2.557341 6.388316 8.832327 4.112723 5.407216 19 C 8.219926 11.628801 12.321353 8.022582 9.257356 20 C 4.001485 7.675851 9.534395 4.789720 6.126303 21 C 4.719427 8.777422 10.901118 6.122230 7.136905 22 C 6.096977 10.004766 11.700929 7.009197 8.049618 23 C 6.792920 10.268681 11.279270 6.808266 8.087865 24 C 6.323214 9.350127 9.964536 5.640084 7.211109 25 C 5.005490 8.027044 9.022611 4.500380 6.182440 26 C 5.300383 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630969 4.088932 1.353158 4.053918 4.709705 29 C 7.876988 3.629182 2.361221 4.970550 5.176790 30 C 6.959258 2.352523 3.621486 4.819249 4.727908 31 C 5.639559 1.363869 4.078472 3.702417 3.692462 32 H 8.076249 6.927198 6.852451 4.837403 3.136911 33 H 6.800936 3.417182 5.212812 4.387958 2.140021 34 H 4.143847 4.800251 5.762837 0.978572 3.280326 35 H 2.856004 2.306795 6.253602 3.369760 4.134399 36 H 2.457731 7.282757 10.657205 6.079213 6.901243 37 H 4.441749 8.794354 11.434882 6.629690 7.395036 38 H 6.790920 10.869407 12.752516 8.032781 8.903482 39 H 7.147899 9.783838 9.797367 5.818776 7.527625 40 H 4.952042 7.402901 8.007392 3.643293 5.671133 41 H 6.606648 4.526557 2.591783 2.270365 3.820520 42 H 8.908839 4.516585 2.603497 6.014367 6.145013 43 H 7.395598 2.561506 4.521422 5.787253 5.450721 44 H 4.162483 2.324140 6.193102 3.374645 2.075453 45 H 3.535795 3.857851 6.797867 2.728738 2.050339 46 H 4.234594 4.669434 5.496005 2.654938 5.235817 47 H 3.475346 4.407831 6.599193 3.966304 5.998114 48 H 4.626577 3.486174 4.909641 3.388647 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517233 6.518142 0.000000 9 N 9.283451 11.409446 7.655399 0.000000 10 C 1.325047 1.363672 5.823726 10.093159 0.000000 11 C 2.213907 1.325905 5.737638 11.453612 2.095632 12 C 2.452888 3.620555 3.404735 10.097426 3.492874 13 C 3.318896 4.464079 2.998372 10.059234 4.328100 14 C 4.646869 5.948222 2.487699 10.083221 5.775498 15 C 5.785635 7.008789 3.188101 10.400216 6.847287 16 C 4.768482 6.488671 1.306165 8.919171 6.046323 17 C 6.114091 8.106340 2.313803 7.779736 7.429999 18 C 5.331873 7.455861 1.386407 6.880458 6.645763 19 C 8.351323 10.530260 6.508482 1.164314 9.243360 20 C 5.728365 7.973520 2.472733 5.406851 6.966845 21 C 6.662467 8.913309 3.748186 4.842509 7.854510 22 C 7.387591 9.646435 4.895489 3.517917 8.478690 23 C 7.297382 9.533571 5.108922 2.596164 8.303924 24 C 6.452101 8.658343 4.265588 3.518553 7.465036 25 C 5.615256 7.841186 2.881262 4.843991 6.756170 26 C 4.036387 4.424641 4.460190 11.401186 4.684605 27 C 4.411564 4.567803 5.222185 11.575509 4.822765 28 C 5.494861 5.142903 6.572264 12.894146 5.665754 29 C 6.187197 5.575062 7.248040 13.985822 6.328099 30 C 5.926712 5.453848 6.725099 13.852745 6.222982 31 C 4.919515 4.895103 5.396875 12.627042 5.448461 32 H 2.103920 2.155344 6.450433 9.821868 1.081615 33 H 3.243093 2.151081 6.225580 12.389372 3.154571 34 H 3.288368 5.113897 1.945133 8.201397 4.454392 35 H 5.117883 6.161572 3.328857 10.977713 6.177253 36 H 6.984696 8.990094 3.357233 7.735382 8.282626 37 H 7.041326 9.234575 4.089907 5.644655 8.251524 38 H 8.226249 10.461179 5.853307 3.501045 9.284647 39 H 6.693529 8.802608 4.902849 3.502474 7.593385 40 H 5.181715 7.315569 2.533581 5.655752 6.304267 41 H 4.209625 4.657374 4.971664 10.774381 4.643670 42 H 7.132989 6.300216 8.320394 14.988138 7.151229 43 H 6.720793 6.105594 7.482686 14.762845 6.982707 44 H 3.280818 3.962947 4.100716 11.018332 4.133002 45 H 2.545848 4.197894 2.793196 9.263420 3.770018 46 H 5.694895 7.062339 3.013215 9.679934 6.748577 47 H 6.685096 7.989932 3.477141 10.572366 7.805457 48 H 6.124938 7.019450 4.197168 11.366845 7.046027 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433252 1.562858 0.000000 14 C 4.838762 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263734 4.823923 4.851647 3.934718 4.694193 18 C 6.744618 4.424238 4.305917 3.689096 4.368487 19 C 10.488965 9.019759 8.974934 8.950912 9.297698 20 C 7.474080 5.407844 5.320480 4.953708 5.501828 21 C 8.473674 6.465755 6.576516 6.173088 6.794121 22 C 9.361489 7.545929 7.644047 7.372993 7.912763 23 C 9.365407 7.729221 7.673900 7.571855 7.966078 24 C 8.470930 6.870698 6.631756 6.620978 6.902934 25 C 7.485084 5.668296 5.373344 5.256130 5.590709 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821293 3.609206 2.547225 3.641882 3.685313 28 C 4.482511 4.751581 3.823169 4.789489 4.675394 29 C 4.765619 5.112392 4.369462 5.147139 5.114725 30 C 4.402505 4.417973 3.863469 4.443398 4.654184 31 C 3.701301 3.128133 2.571833 3.145058 3.633992 32 H 3.139715 4.480299 5.250615 6.680239 7.698044 33 H 1.080511 2.872000 3.647952 4.916430 5.989284 34 H 4.466016 2.679778 1.935993 2.488647 3.092046 35 H 4.932150 2.749410 2.174832 1.092427 2.157859 36 H 8.175640 5.780208 5.909694 4.970319 5.692746 37 H 8.715904 6.628042 6.874059 6.342262 7.070261 38 H 10.200768 8.411602 8.608169 8.304074 8.889073 39 H 8.717700 7.318002 6.965425 7.093144 7.244547 40 H 6.929966 5.170122 4.649785 4.631033 4.823957 41 H 4.126820 3.853963 2.742981 3.884706 3.841125 42 H 5.596191 6.160345 5.452951 6.196976 6.076580 43 H 5.029005 5.095215 4.710457 5.115947 5.363906 44 H 2.719488 1.090367 2.194282 2.818350 4.239817 45 H 3.304766 1.090118 2.184131 2.749263 4.203641 46 H 6.161130 4.254664 2.808638 2.179133 1.092196 47 H 6.900691 4.732230 3.531410 2.177391 1.092994 48 H 5.943922 4.265967 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473680 4.242538 0.000000 21 C 4.741510 3.034667 2.509771 3.726717 1.406874 22 C 5.999793 4.415920 3.784332 2.458813 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958460 3.775827 2.458890 2.431562 25 C 4.174461 3.776083 2.495696 3.727725 1.406165 26 C 3.889936 6.286597 5.797195 10.345389 6.806971 27 C 4.901085 7.280918 6.598739 10.584893 7.418057 28 C 6.155801 8.573574 7.952140 11.923972 8.799492 29 C 6.608615 9.035025 8.600646 12.975927 9.599123 30 C 5.901143 8.261677 8.009315 12.791828 9.143550 31 C 4.558166 6.898927 6.654540 11.545683 7.811813 32 H 6.836674 8.042489 7.169165 9.064950 7.284067 33 H 5.769938 7.660443 7.279647 11.394047 8.157151 34 H 2.451504 4.216868 3.201912 7.138912 3.812352 35 H 2.123253 4.280230 4.347705 9.831756 5.720284 36 H 3.504223 1.079797 2.215945 6.624356 2.944992 37 H 4.849992 2.744594 2.735409 4.590684 2.165860 38 H 6.886905 5.076390 4.656589 2.681484 3.413558 39 H 6.200223 5.897321 4.644296 2.681924 3.413843 40 H 3.795749 4.049517 2.697429 4.599686 2.155360 41 H 4.922519 7.183487 6.326110 9.826993 6.959238 42 H 7.671827 10.100492 9.676126 13.993909 10.668816 43 H 6.543756 8.819448 8.708172 13.683661 9.917438 44 H 3.388322 5.158675 5.030561 9.923670 6.156559 45 H 2.580839 3.967832 3.577885 8.172732 4.522206 46 H 2.783125 4.824280 4.216811 8.614705 5.114888 47 H 2.696531 4.494990 4.406913 9.460725 5.595535 48 H 3.447991 5.727022 5.425917 10.280166 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419877 2.795288 2.418075 1.388922 0.000000 26 C 8.090595 9.133345 9.083648 7.964499 6.750853 27 C 8.760491 9.670522 9.421542 8.189273 7.101173 28 C 10.145221 11.056361 10.783950 9.530200 8.465644 29 C 10.908859 11.919519 11.773382 10.574105 9.428273 30 C 10.388065 11.498211 11.514772 10.410000 9.175483 31 C 9.031036 10.164075 10.241016 9.188058 7.922454 32 H 8.085023 8.545255 8.265383 7.476733 6.955033 33 H 9.179227 10.152805 10.219379 9.312898 8.246976 34 H 5.152164 6.045561 5.885580 4.756645 3.562770 35 H 6.829094 8.100721 8.429474 7.565742 6.187633 36 H 2.934069 4.259311 5.289401 5.302448 4.303527 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148497 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414964 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318926 9.114629 8.734402 7.450306 6.463549 42 H 11.985468 12.985495 12.810825 11.591119 10.466844 43 H 11.115686 12.278103 12.377868 11.319053 10.051787 44 H 7.135734 8.295719 8.602778 7.813198 6.572127 45 H 5.480207 6.577973 6.864862 6.129092 4.936252 46 H 6.472215 7.462451 7.346162 6.188174 4.956378 47 H 6.791396 7.951210 8.113959 7.150580 5.836780 48 H 7.859348 8.965596 8.970650 7.856440 6.571618 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647681 5.643156 6.457754 7.211489 7.215863 33 H 3.240665 3.801759 4.218816 4.190717 3.677363 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017341 5.077710 4.123396 36 H 7.339685 8.356199 9.643577 10.074244 9.256245 37 H 8.399603 9.209620 10.580969 11.231579 10.587061 38 H 10.114319 10.697125 12.085281 12.919092 12.451580 39 H 8.179997 8.220376 9.508228 10.644524 10.622020 40 H 5.925541 6.159434 7.502007 8.514033 8.353381 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023151 4.082947 45 H 3.476500 4.508087 5.735828 6.163268 5.456430 46 H 3.342925 3.674578 4.752081 5.456882 5.238675 47 H 4.027015 4.747827 5.658048 5.979271 5.423422 48 H 2.687756 3.215548 3.949032 4.255576 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481432 0.000000 33 H 3.160445 4.169412 0.000000 34 H 4.452835 5.084529 5.046559 0.000000 35 H 2.851782 7.157484 4.801814 3.491116 0.000000 36 H 7.895841 8.848416 8.574153 5.258543 5.223341 37 H 9.207526 8.548584 9.352606 5.685953 6.846338 38 H 11.101480 9.311618 10.992932 7.071221 8.969746 39 H 9.476436 7.514788 9.589362 5.034523 8.100085 40 H 7.158973 6.565173 7.659286 2.766823 5.645196 41 H 3.373571 5.320359 4.367978 3.192655 4.540828 42 H 3.394388 7.989330 4.955348 6.955436 6.084024 43 H 2.138658 7.997136 4.152251 6.577417 4.593867 44 H 2.832241 5.172528 2.672986 3.655829 2.563554 45 H 4.125056 4.623718 3.786965 2.567292 3.040528 46 H 4.264033 7.492308 6.346366 2.675181 3.066906 47 H 4.446256 8.655869 6.894461 3.899910 2.515233 48 H 3.082101 7.938052 5.821036 3.767044 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307523 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317018 4.963699 4.310977 0.000000 40 H 4.778321 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878035 10.162946 7.379273 5.476271 42 H 11.135732 12.313841 13.990450 11.620614 9.532657 43 H 9.764888 11.231787 13.200260 11.583571 9.271794 44 H 6.048091 7.156779 9.107898 8.320552 6.121484 45 H 4.872247 5.595883 7.402266 6.688222 4.610361 46 H 5.834772 6.905294 8.485062 6.414724 4.083638 47 H 5.385397 6.973072 8.876214 7.571449 5.188488 48 H 6.721954 8.137247 9.952449 8.122094 5.739083 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527142 0.000000 44 H 4.507528 6.023898 4.558069 0.000000 45 H 4.587565 7.222310 6.105978 1.770758 0.000000 46 H 3.520449 6.409360 6.070489 4.785321 4.436953 47 H 4.920122 6.891182 6.000084 4.917681 4.848366 48 H 3.580913 5.150072 4.557047 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268753 0.0712126 0.0648098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93164 -24.72272 -24.71095 -19.15156 -14.42697 Alpha occ. eigenvalues -- -14.36138 -14.35859 -14.34509 -14.33043 -10.28367 Alpha occ. eigenvalues -- -10.27979 -10.27678 -10.27380 -10.25651 -10.24596 Alpha occ. eigenvalues -- -10.24173 -10.24023 -10.24010 -10.23636 -10.23400 Alpha occ. eigenvalues -- -10.22731 -10.22289 -10.22077 -10.21851 -10.21806 Alpha occ. eigenvalues -- -10.21163 -10.21130 -10.20956 -10.20869 -10.20605 Alpha occ. eigenvalues -- -10.18631 -7.99280 -5.95662 -5.95296 -5.95018 Alpha occ. eigenvalues -- -1.23014 -1.22174 -1.07996 -1.03681 -0.98452 Alpha occ. eigenvalues -- -0.91616 -0.90699 -0.88116 -0.87946 -0.84681 Alpha occ. eigenvalues -- -0.82712 -0.81578 -0.80220 -0.77911 -0.76894 Alpha occ. eigenvalues -- -0.75880 -0.74303 -0.73418 -0.67676 -0.66366 Alpha occ. eigenvalues -- -0.64817 -0.63467 -0.63011 -0.62736 -0.60787 Alpha occ. eigenvalues -- -0.59697 -0.59393 -0.56442 -0.56243 -0.54550 Alpha occ. eigenvalues -- -0.53929 -0.53574 -0.52382 -0.51673 -0.50020 Alpha occ. eigenvalues -- -0.49045 -0.48204 -0.47850 -0.47297 -0.46467 Alpha occ. eigenvalues -- -0.46321 -0.46161 -0.45219 -0.44493 -0.44203 Alpha occ. eigenvalues -- -0.43937 -0.43555 -0.43213 -0.42793 -0.42587 Alpha occ. eigenvalues -- -0.41915 -0.41035 -0.40516 -0.40347 -0.38691 Alpha occ. eigenvalues -- -0.38511 -0.38084 -0.38018 -0.37377 -0.37027 Alpha occ. eigenvalues -- -0.36577 -0.35857 -0.35473 -0.35116 -0.34360 Alpha occ. eigenvalues -- -0.33871 -0.33437 -0.30404 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28954 -0.28739 -0.28342 -0.27396 -0.26867 Alpha occ. eigenvalues -- -0.26256 -0.24612 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0.000008 0.000001 0.000000 0.010651 0.000003 0.000000 9 N -0.000001 0.000556 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 0.000516 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014503 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000003 0.000000 0.000000 -0.000203 -0.000008 0.000000 17 C 0.005164 0.000004 0.000002 0.000349 0.000000 0.000000 18 C -0.011464 -0.000176 -0.000168 -0.012428 0.000000 0.000000 19 C -0.000219 -0.006535 -0.006644 -0.000206 0.000000 0.000000 20 C -0.036182 0.003075 0.003106 -0.038643 0.000000 0.000000 21 C 0.367869 -0.030147 0.000538 0.005094 0.000000 0.000000 22 C -0.034228 0.374142 0.004404 0.000528 0.000000 0.000000 23 C 0.003709 -0.041618 -0.042039 0.003821 0.000000 0.000000 24 C 0.000553 0.004361 0.374983 -0.037196 0.000000 0.000000 25 C 0.005105 0.000581 -0.030702 0.371998 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033789 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363657 0.005987 28 C 0.000000 0.000000 0.000000 0.000000 -0.038282 -0.033987 29 C 0.000000 0.000000 0.000000 0.000000 0.006106 0.367249 30 C 0.000000 0.000000 0.000000 0.000000 -0.000256 -0.033331 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003987 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.001563 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002094 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579865 -0.005138 0.000016 -0.000146 0.000000 0.000000 38 H -0.005138 0.567108 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.567954 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570981 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559509 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565884 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005797 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000064 0.000075 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000150 -0.000716 0.000101 0.002950 -0.000246 2 F 0.000006 0.014734 0.000135 -0.000005 -0.000003 0.000043 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003341 -0.002242 0.011254 0.000156 0.000019 5 N 0.000000 -0.032165 -0.032511 -0.000001 0.000001 0.000000 6 N 0.000000 0.003070 0.004414 0.000000 0.000000 0.000000 7 N 0.000000 0.000132 -0.000216 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002816 0.004462 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000075 0.000000 0.000000 0.000000 11 C -0.000003 -0.001147 0.004137 0.000000 0.000000 0.000000 12 C 0.000005 0.358886 0.368798 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028717 -0.032578 -0.006704 0.004322 -0.008258 14 C 0.000000 0.000801 -0.009558 -0.033487 -0.028964 -0.028328 15 C 0.000001 -0.000121 0.000047 0.382153 0.379684 0.378356 16 C 0.000000 0.000334 0.006405 -0.008591 -0.003112 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005993 -0.008886 0.005230 -0.001770 0.000076 0.008001 27 C 0.000248 -0.000191 -0.000085 0.000474 0.000015 0.000303 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031303 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361545 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030596 0.000619 0.000134 0.000053 0.000072 0.001656 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000122 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005797 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562719 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558859 -0.022836 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022836 0.554105 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575341 -0.028524 -0.026949 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582374 -0.027668 48 H -0.000001 -0.000006 -0.000005 -0.026949 -0.027668 0.576069 Mulliken charges: 1 1 S 0.293915 2 F -0.302875 3 F -0.306214 4 O -0.596784 5 N -0.258485 6 N -0.297868 7 N -0.505455 8 N -0.522524 9 N -0.532512 10 C 0.207645 11 C 0.278512 12 C -0.067941 13 C 0.266230 14 C -0.123932 15 C -0.310570 16 C 0.090695 17 C -0.342841 18 C 0.266830 19 C 0.256044 20 C 0.101572 21 C -0.132084 22 C -0.090774 23 C 0.092091 24 C -0.086940 25 C -0.122647 26 C -0.000764 27 C -0.162887 28 C 0.353082 29 C -0.143721 30 C -0.137820 31 C 0.312456 32 H 0.128930 33 H 0.155975 34 H 0.338037 35 H 0.134679 36 H 0.172837 37 H 0.123045 38 H 0.133915 39 H 0.133188 40 H 0.128703 41 H 0.135677 42 H 0.131366 43 H 0.133980 44 H 0.150813 45 H 0.151409 46 H 0.126470 47 H 0.122456 48 H 0.125084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293915 2 F -0.302875 3 F -0.306214 4 O -0.258748 5 N -0.258485 6 N -0.297868 7 N -0.505455 8 N -0.522524 9 N -0.532512 10 C 0.336575 11 C 0.434486 12 C 0.234281 13 C 0.266230 14 C 0.010748 15 C 0.063441 16 C 0.090695 17 C -0.170004 18 C 0.266830 19 C 0.256044 20 C 0.101572 21 C -0.009039 22 C 0.043140 23 C 0.092091 24 C 0.046249 25 C 0.006056 26 C -0.000764 27 C -0.027210 28 C 0.353082 29 C -0.012355 30 C -0.003840 31 C 0.312456 Electronic spatial extent (au): = 100146.5497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2932 Y= 0.7310 Z= -3.0434 Tot= 11.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6643 YY= -194.0831 ZZ= -230.2291 XY= -91.6944 XZ= -85.6944 YZ= -5.3738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3279 YY= 13.9091 ZZ= -22.2370 XY= -91.6944 XZ= -85.6944 YZ= -5.3738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.8860 YYY= -5071.4593 ZZZ= -3869.1830 XYY= -952.6178 XXY= -1662.2448 XXZ= -1203.8622 XZZ= -958.6892 YZZ= -1530.0009 YYZ= -1182.3808 XYZ= -530.2917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.4943 YYYY= -93341.3455 ZZZZ= -58582.5786 XXXY= -2110.6125 XXXZ= -2729.4667 YYYX= -11220.1674 YYYZ= -26859.7275 ZZZX= -11965.4175 ZZZY= -23550.6050 XXYY= -15984.3336 XXZZ= -10818.0175 YYZZ= -21407.6238 XXYZ= -8356.9330 YYXZ= -4720.4444 ZZXY= -5121.4031 N-N= 3.103024756268D+03 E-N=-1.040686352050D+04 KE= 1.781548033745D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \15-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,-2. 9770679501,7.9822780728,6.7098274919\F,-1.990021015,10.8246375045,2.78 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7,9.6465909754,2.7131380697\C,1.1942954523,9.2821032976,1.9475582125\C ,1.2986851471,9.7055469569,0.6287113237\C,0.3308432139,10.4902653532,0 .0154517504\C,-0.7845748521,10.8614735283,0.7655464413\C,-0.8863458031 ,10.4380996089,2.0835495901\H,4.0225634785,11.9541111841,6.0349144905\ H,0.7607298523,12.7030905599,3.5482570599\H,0.9283882996,7.9824669914, 5.3245913535\H,-2.2044434775,8.9736462444,4.1452615928\H,-2.7408596661 ,7.0667340753,8.9784010533\H,-1.0457721331,6.718709157,10.5049065792\H ,0.6009018637,5.6773058405,12.0015028284\H,3.2026862022,4.9536103805,8 .6412189409\H,1.532142903,5.9803072139,7.1362608382\H,1.9708571197,8.6 701348518,2.3863232995\H,0.4481849469,10.8000831165,-1.0164283972\H,-1 .5736616748,11.4724729224,0.3424212645\H,-0.9351483328,11.0900097948,4 .8393107194\H,-0.2230951975,10.1261406336,6.1429668448\H,-0.4929643795 ,6.4822714171,3.6258374641\H,-2.2673230231,6.5099055123,3.6428403204\H ,-1.3821210808,7.4130939279,2.4043205989\\Version=ES64L-G09RevD.01\HF= -1795.444091\RMSD=7.603e-09\RMSF=1.284e-06\Dipole=-4.4430694,0.2876172 ,-1.197378\Quadrupole=6.1915785,10.3410608,-16.5326393,-68.1725597,-63 .711668,-3.9952582\PG=C01 [X(C22H17F2N5O1S1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 11 hours 47 minutes 50.2 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:55:18 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=148,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=148,98=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-14857.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9770679501,7.9822780728,6.7098274919 F,0,-1.990021015,10.8246375045,2.7854246732 F,0,2.3884943041,9.3362816266,-0.0833258523 O,0,1.1047084887,8.4270317392,4.4708487737 N,0,1.1208170217,11.2476374159,5.0752422165 N,0,2.1657415971,10.9734549687,5.9045160878 N,0,2.6603151581,12.7325616202,4.5571454366 N,0,-0.4905400018,7.3695099173,6.5054672175 N,0,3.7567831371,4.1614927349,12.0076486076 C,0,3.0567138027,11.8888618363,5.5524541202 C,0,1.4385227846,12.2956202832,4.28451073 C,0,-0.0950230503,10.4498047129,5.1099144481 C,0,-0.0415834752,9.1997929664,4.1733572027 C,0,-1.3464160236,8.3398045875,4.3806959509 C,0,-1.3718747985,7.1071619061,3.452860285 C,0,-1.4712119862,7.8906818932,5.8179134441 C,0,-2.1902953675,7.2710279485,8.0722525738 C,0,-0.8702236142,7.017319931,7.791518103 C,0,2.9736839523,4.6467425864,11.2956690977 C,0,0.1178084144,6.4144149661,8.7036746628 C,0,-0.1280809959,6.3211292601,10.0857490194 C,0,0.8009789718,5.7408241225,10.937755297 C,0,2.0103053926,5.2432319197,10.4202855686 C,0,2.2710771376,5.3369027833,9.0426354388 C,0,1.3322506162,5.9166291531,8.1990551669 C,0,0.0808056407,9.6465909754,2.7131380697 C,0,1.1942954523,9.2821032976,1.9475582125 C,0,1.2986851471,9.7055469569,0.6287113237 C,0,0.3308432139,10.4902653532,0.0154517504 C,0,-0.7845748521,10.8614735283,0.7655464413 C,0,-0.8863458031,10.4380996089,2.0835495901 H,0,4.0225634785,11.9541111841,6.0349144905 H,0,0.7607298523,12.7030905599,3.5482570599 H,0,0.9283882996,7.9824669914,5.3245913535 H,0,-2.2044434775,8.9736462444,4.1452615928 H,0,-2.7408596661,7.0667340753,8.9784010533 H,0,-1.0457721331,6.718709157,10.5049065792 H,0,0.6009018637,5.6773058405,12.0015028284 H,0,3.2026862022,4.9536103805,8.6412189409 H,0,1.532142903,5.9803072139,7.1362608382 H,0,1.9708571197,8.6701348518,2.3863232995 H,0,0.4481849469,10.8000831165,-1.0164283972 H,0,-1.5736616748,11.4724729224,0.3424212645 H,0,-0.9351483328,11.0900097948,4.8393107194 H,0,-0.2230951975,10.1261406336,6.1429668448 H,0,-0.4929643795,6.4822714171,3.6258374641 H,0,-2.2673230231,6.5099055123,3.6428403204 H,0,-1.3821210808,7.4130939279,2.4043205989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7266 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3639 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3532 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4141 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9786 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3507 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4546 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) 1.3259 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3062 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1643 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5764 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0924 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.093 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4737 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4318 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4069 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4062 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3877 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0844 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4064 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4052 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3889 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3996 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3994 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3887 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3881 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.342 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6033 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4023 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0888 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5009 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.4179 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3599 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5837 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2072 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5741 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2172 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6127 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.952 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4321 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3169 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4247 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.477 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3185 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.538 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.602 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7995 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1925 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1663 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2206 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9172 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5239 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.738 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8322 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7727 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4604 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7205 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2159 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3982 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2137 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7095 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6088 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6522 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1927 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4578 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6514 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8697 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6607 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5164 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8101 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9514 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6353 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.409 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1983 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1155 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6861 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9205 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2198 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8526 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8501 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2183 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9297 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1507 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7828 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8563 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9183 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.225 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9024 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3815 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7143 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5974 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5878 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8114 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9834 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7764 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2402 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4853 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8893 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6253 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0561 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4333 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5107 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2224 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4902 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2874 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2126 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.486 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.3014 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9875 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0175 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0573 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4456 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3413 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4681 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.0804 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.2648 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.5686 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0049 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.067 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0404 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4265 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.9994 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6145 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.0509 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.12 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.4303 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.8026 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.0265 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.7162 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0321 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5909 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0555 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6062 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0554 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4151 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4409 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8066 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7211 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9799 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.0813 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0142 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.5703 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.8571 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.21 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.2056 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.6484 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.2845 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.7 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8604 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5149 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7566 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4464 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1783 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0635 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.3994 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7747 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9835 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4731 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7911 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.8022 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5158 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5655 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1164 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9345 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9159 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4218 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2226 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7587 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4211 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7561 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2625 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3998 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.134 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6466 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1741 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0452 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1617 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6189 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6627 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9056 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0211 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2218 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.5079 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.6011 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.2881 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.6029 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3853 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.5954 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5073 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.512 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5558 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0539 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.338 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8398 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3348 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8339 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6977 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8014 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8362 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0134 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3356 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4872 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9974 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1998 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1799 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9776 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0008 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.4994 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7978 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2976 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3519 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6905 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0043 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9534 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4844 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3898 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8266 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0476 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9546 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.053 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.088 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9045 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9583 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.036 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0493 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9564 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0022 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9665 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.992 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0393 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8249 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0514 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2057 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.918 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 -2.977068 7.982278 6.709827 2 9 0 -1.990021 10.824638 2.785425 3 9 0 2.388494 9.336282 -0.083326 4 8 0 1.104708 8.427032 4.470849 5 7 0 1.120817 11.247637 5.075242 6 7 0 2.165742 10.973455 5.904516 7 7 0 2.660315 12.732562 4.557145 8 7 0 -0.490540 7.369510 6.505467 9 7 0 3.756783 4.161493 12.007649 10 6 0 3.056714 11.888862 5.552454 11 6 0 1.438523 12.295620 4.284511 12 6 0 -0.095023 10.449805 5.109914 13 6 0 -0.041583 9.199793 4.173357 14 6 0 -1.346416 8.339805 4.380696 15 6 0 -1.371875 7.107162 3.452860 16 6 0 -1.471212 7.890682 5.817913 17 6 0 -2.190295 7.271028 8.072253 18 6 0 -0.870224 7.017320 7.791518 19 6 0 2.973684 4.646743 11.295669 20 6 0 0.117808 6.414415 8.703675 21 6 0 -0.128081 6.321129 10.085749 22 6 0 0.800979 5.740824 10.937755 23 6 0 2.010305 5.243232 10.420286 24 6 0 2.271077 5.336903 9.042635 25 6 0 1.332251 5.916629 8.199055 26 6 0 0.080806 9.646591 2.713138 27 6 0 1.194295 9.282103 1.947558 28 6 0 1.298685 9.705547 0.628711 29 6 0 0.330843 10.490265 0.015452 30 6 0 -0.784575 10.861474 0.765546 31 6 0 -0.886346 10.438100 2.083550 32 1 0 4.022563 11.954111 6.034914 33 1 0 0.760730 12.703091 3.548257 34 1 0 0.928388 7.982467 5.324591 35 1 0 -2.204443 8.973646 4.145262 36 1 0 -2.740860 7.066734 8.978401 37 1 0 -1.045772 6.718709 10.504907 38 1 0 0.600902 5.677306 12.001503 39 1 0 3.202686 4.953610 8.641219 40 1 0 1.532143 5.980307 7.136261 41 1 0 1.970857 8.670135 2.386323 42 1 0 0.448185 10.800083 -1.016428 43 1 0 -1.573662 11.472473 0.342421 44 1 0 -0.935148 11.090010 4.839311 45 1 0 -0.223095 10.126141 6.142967 46 1 0 -0.492964 6.482271 3.625837 47 1 0 -2.267323 6.509906 3.642840 48 1 0 -1.382121 7.413094 2.404321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945119 0.000000 3 F 8.761822 5.442089 0.000000 4 O 4.676722 4.262220 4.818231 0.000000 5 N 5.488816 3.885808 5.645450 2.884678 0.000000 6 N 6.003679 5.198196 6.211619 3.108933 1.361888 7 N 7.679800 5.329615 5.756959 4.578749 2.200790 8 N 2.569060 5.293871 7.454477 2.793357 4.436427 9 N 9.381368 12.746477 13.222795 9.057134 10.257681 10 C 7.280620 5.853081 6.222877 4.118794 2.094420 11 C 6.632083 4.020692 5.360795 3.887432 1.350726 12 C 4.117595 3.022378 5.863236 2.437083 1.454650 13 C 4.066091 2.891865 4.903392 1.414089 2.521555 14 C 2.865607 3.022170 5.905084 2.454332 3.876226 15 C 3.735011 3.827166 5.622630 2.985267 5.097958 16 C 1.752570 4.251264 7.198036 2.955947 4.305732 17 C 1.726583 6.373288 9.578311 5.016324 5.979880 18 C 2.557341 6.388316 8.832327 4.112723 5.407216 19 C 8.219926 11.628801 12.321353 8.022582 9.257356 20 C 4.001485 7.675851 9.534395 4.789720 6.126303 21 C 4.719427 8.777422 10.901118 6.122230 7.136905 22 C 6.096977 10.004766 11.700929 7.009197 8.049618 23 C 6.792920 10.268681 11.279270 6.808266 8.087865 24 C 6.323214 9.350127 9.964536 5.640084 7.211109 25 C 5.005490 8.027044 9.022611 4.500380 6.182440 26 C 5.300383 2.383557 3.638946 2.371761 3.037188 27 C 6.462896 3.636111 2.356594 2.665740 3.694744 28 C 7.630969 4.088932 1.353158 4.053918 4.709705 29 C 7.876988 3.629182 2.361221 4.970550 5.176790 30 C 6.959258 2.352523 3.621486 4.819249 4.727908 31 C 5.639559 1.363869 4.078472 3.702417 3.692462 32 H 8.076249 6.927198 6.852451 4.837403 3.136911 33 H 6.800936 3.417182 5.212812 4.387958 2.140021 34 H 4.143847 4.800251 5.762837 0.978572 3.280326 35 H 2.856004 2.306795 6.253602 3.369760 4.134399 36 H 2.457731 7.282757 10.657205 6.079213 6.901243 37 H 4.441749 8.794354 11.434882 6.629690 7.395036 38 H 6.790920 10.869407 12.752516 8.032781 8.903482 39 H 7.147899 9.783838 9.797367 5.818776 7.527625 40 H 4.952042 7.402901 8.007392 3.643293 5.671133 41 H 6.606648 4.526557 2.591783 2.270365 3.820520 42 H 8.908839 4.516585 2.603497 6.014367 6.145013 43 H 7.395598 2.561506 4.521422 5.787253 5.450721 44 H 4.162483 2.324140 6.193102 3.374645 2.075453 45 H 3.535795 3.857851 6.797867 2.728738 2.050339 46 H 4.234594 4.669434 5.496005 2.654938 5.235817 47 H 3.475346 4.407831 6.599193 3.966304 5.998114 48 H 4.626577 3.486174 4.909641 3.388647 5.301155 6 7 8 9 10 6 N 0.000000 7 N 2.270345 0.000000 8 N 4.517233 6.518142 0.000000 9 N 9.283451 11.409446 7.655399 0.000000 10 C 1.325047 1.363672 5.823726 10.093159 0.000000 11 C 2.213907 1.325905 5.737638 11.453612 2.095632 12 C 2.452888 3.620555 3.404735 10.097426 3.492874 13 C 3.318896 4.464079 2.998372 10.059234 4.328100 14 C 4.646869 5.948222 2.487699 10.083221 5.775498 15 C 5.785635 7.008789 3.188101 10.400216 6.847287 16 C 4.768482 6.488671 1.306165 8.919171 6.046323 17 C 6.114091 8.106340 2.313803 7.779736 7.429999 18 C 5.331873 7.455861 1.386407 6.880458 6.645763 19 C 8.351323 10.530260 6.508482 1.164314 9.243360 20 C 5.728365 7.973520 2.472733 5.406851 6.966845 21 C 6.662467 8.913309 3.748186 4.842509 7.854510 22 C 7.387591 9.646435 4.895489 3.517917 8.478690 23 C 7.297382 9.533571 5.108922 2.596164 8.303924 24 C 6.452101 8.658343 4.265588 3.518553 7.465036 25 C 5.615256 7.841186 2.881262 4.843991 6.756170 26 C 4.036387 4.424641 4.460190 11.401186 4.684605 27 C 4.411564 4.567803 5.222185 11.575509 4.822765 28 C 5.494861 5.142903 6.572264 12.894146 5.665754 29 C 6.187197 5.575062 7.248040 13.985822 6.328099 30 C 5.926712 5.453848 6.725099 13.852745 6.222982 31 C 4.919515 4.895103 5.396875 12.627042 5.448461 32 H 2.103920 2.155344 6.450433 9.821868 1.081615 33 H 3.243093 2.151081 6.225580 12.389372 3.154571 34 H 3.288368 5.113897 1.945133 8.201397 4.454392 35 H 5.117883 6.161572 3.328857 10.977713 6.177253 36 H 6.984696 8.990094 3.357233 7.735382 8.282626 37 H 7.041326 9.234575 4.089907 5.644655 8.251524 38 H 8.226249 10.461179 5.853307 3.501045 9.284647 39 H 6.693529 8.802608 4.902849 3.502474 7.593385 40 H 5.181715 7.315569 2.533581 5.655752 6.304267 41 H 4.209625 4.657374 4.971664 10.774381 4.643670 42 H 7.132989 6.300216 8.320394 14.988138 7.151229 43 H 6.720793 6.105594 7.482686 14.762845 6.982707 44 H 3.280818 3.962947 4.100716 11.018332 4.133002 45 H 2.545848 4.197894 2.793196 9.263420 3.770018 46 H 5.694895 7.062339 3.013215 9.679934 6.748577 47 H 6.685096 7.989932 3.477141 10.572366 7.805457 48 H 6.124938 7.019450 4.197168 11.366845 7.046027 11 12 13 14 15 11 C 0.000000 12 C 2.537733 0.000000 13 C 3.433252 1.562858 0.000000 14 C 4.838762 2.559266 1.576438 0.000000 15 C 5.959033 3.943278 2.582227 1.543028 0.000000 16 C 5.497396 2.990697 2.542081 1.510920 2.493441 17 C 7.263734 4.823923 4.851647 3.934718 4.694193 18 C 6.744618 4.424238 4.305917 3.689096 4.368487 19 C 10.488965 9.019759 8.974934 8.950912 9.297698 20 C 7.474080 5.407844 5.320480 4.953708 5.501828 21 C 8.473674 6.465755 6.576516 6.173088 6.794121 22 C 9.361489 7.545929 7.644047 7.372993 7.912763 23 C 9.365407 7.729221 7.673900 7.571855 7.966078 24 C 8.470930 6.870698 6.631756 6.620978 6.902934 25 C 7.485084 5.668296 5.373344 5.256130 5.590709 26 C 3.366001 2.533891 1.531942 2.554487 3.017643 27 C 3.821293 3.609206 2.547225 3.641882 3.685313 28 C 4.482511 4.751581 3.823169 4.789489 4.675394 29 C 4.765619 5.112392 4.369462 5.147139 5.114725 30 C 4.402505 4.417973 3.863469 4.443398 4.654184 31 C 3.701301 3.128133 2.571833 3.145058 3.633992 32 H 3.139715 4.480299 5.250615 6.680239 7.698044 33 H 1.080511 2.872000 3.647952 4.916430 5.989284 34 H 4.466016 2.679778 1.935993 2.488647 3.092046 35 H 4.932150 2.749410 2.174832 1.092427 2.157859 36 H 8.175640 5.780208 5.909694 4.970319 5.692746 37 H 8.715904 6.628042 6.874059 6.342262 7.070261 38 H 10.200768 8.411602 8.608169 8.304074 8.889073 39 H 8.717700 7.318002 6.965425 7.093144 7.244547 40 H 6.929966 5.170122 4.649785 4.631033 4.823957 41 H 4.126820 3.853963 2.742981 3.884706 3.841125 42 H 5.596191 6.160345 5.452951 6.196976 6.076580 43 H 5.029005 5.095215 4.710457 5.115947 5.363906 44 H 2.719488 1.090367 2.194282 2.818350 4.239817 45 H 3.304766 1.090118 2.184131 2.749263 4.203641 46 H 6.161130 4.254664 2.808638 2.179133 1.092196 47 H 6.900691 4.732230 3.531410 2.177391 1.092994 48 H 5.943922 4.265967 2.849355 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446037 0.000000 18 C 2.240327 1.373233 0.000000 19 C 7.764409 6.629025 5.716147 0.000000 20 C 3.609982 2.541618 1.473680 4.242538 0.000000 21 C 4.741510 3.034667 2.509771 3.726717 1.406874 22 C 5.999793 4.415920 3.784332 2.458813 2.431371 23 C 6.349156 5.222094 4.284303 1.431850 2.810688 24 C 5.561056 4.958460 3.775827 2.458890 2.431562 25 C 4.174461 3.776083 2.495696 3.727725 1.406165 26 C 3.889936 6.286597 5.797195 10.345389 6.806971 27 C 4.901085 7.280918 6.598739 10.584893 7.418057 28 C 6.155801 8.573574 7.952140 11.923972 8.799492 29 C 6.608615 9.035025 8.600646 12.975927 9.599123 30 C 5.901143 8.261677 8.009315 12.791828 9.143550 31 C 4.558166 6.898927 6.654540 11.545683 7.811813 32 H 6.836674 8.042489 7.169165 9.064950 7.284067 33 H 5.769938 7.660443 7.279647 11.394047 8.157151 34 H 2.451504 4.216868 3.201912 7.138912 3.812352 35 H 2.123253 4.280230 4.347705 9.831756 5.720284 36 H 3.504223 1.079797 2.215945 6.624356 2.944992 37 H 4.849992 2.744594 2.735409 4.590684 2.165860 38 H 6.886905 5.076390 4.656589 2.681484 3.413558 39 H 6.200223 5.897321 4.644296 2.681924 3.413843 40 H 3.795749 4.049517 2.697429 4.599686 2.155360 41 H 4.922519 7.183487 6.326110 9.826993 6.959238 42 H 7.671827 10.100492 9.676126 13.993909 10.668816 43 H 6.543756 8.819448 8.708172 13.683661 9.917438 44 H 3.388322 5.158675 5.030561 9.923670 6.156559 45 H 2.580839 3.967832 3.577885 8.172732 4.522206 46 H 2.783125 4.824280 4.216811 8.614705 5.114888 47 H 2.696531 4.494990 4.406913 9.460725 5.595535 48 H 3.447991 5.727022 5.425917 10.280166 6.552023 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417948 1.406358 0.000000 24 C 2.795129 2.432246 1.405239 0.000000 25 C 2.419877 2.795288 2.418075 1.388922 0.000000 26 C 8.090595 9.133345 9.083648 7.964499 6.750853 27 C 8.760491 9.670522 9.421542 8.189273 7.101173 28 C 10.145221 11.056361 10.783950 9.530200 8.465644 29 C 10.908859 11.919519 11.773382 10.574105 9.428273 30 C 10.388065 11.498211 11.514772 10.410000 9.175483 31 C 9.031036 10.164075 10.241016 9.188058 7.922454 32 H 8.085023 8.545255 8.265383 7.476733 6.955033 33 H 9.179227 10.152805 10.219379 9.312898 8.246976 34 H 5.152164 6.045561 5.885580 4.756645 3.562770 35 H 6.829094 8.100721 8.429474 7.565742 6.187633 36 H 2.934069 4.259311 5.289401 5.302448 4.303527 37 H 1.084398 2.134035 3.394673 3.879319 3.408119 38 H 2.148497 1.084262 2.162195 3.414712 3.879530 39 H 3.879534 3.414964 2.161187 1.084409 2.149754 40 H 3.401762 3.878571 3.399520 2.143422 1.083302 41 H 8.318926 9.114629 8.734402 7.450306 6.463549 42 H 11.985468 12.985495 12.810825 11.591119 10.466844 43 H 11.115686 12.278103 12.377868 11.319053 10.051787 44 H 7.135734 8.295719 8.602778 7.813198 6.572127 45 H 5.480207 6.577973 6.864862 6.129092 4.936252 46 H 6.472215 7.462451 7.346162 6.188174 4.956378 47 H 6.791396 7.951210 8.113959 7.150580 5.836780 48 H 7.859348 8.965596 8.970650 7.856440 6.571618 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414858 1.389086 0.000000 29 C 2.837572 2.436851 1.388736 0.000000 30 C 2.453148 2.794189 2.386391 1.394487 0.000000 31 C 1.399375 2.384091 2.725353 2.400271 1.388069 32 H 5.647681 5.643156 6.457754 7.211489 7.215863 33 H 3.240665 3.801759 4.218816 4.190717 3.677363 34 H 3.210513 3.628238 5.015717 5.901955 5.657545 35 H 2.779604 4.059122 5.017341 5.077710 4.123396 36 H 7.339685 8.356199 9.643577 10.074244 9.256245 37 H 8.399603 9.209620 10.580969 11.231579 10.587061 38 H 10.114319 10.697125 12.085281 12.919092 12.451580 39 H 8.179997 8.220376 9.508228 10.644524 10.622020 40 H 5.925541 6.159434 7.502007 8.514033 8.353381 41 H 2.152340 1.081697 2.147811 3.409333 3.875731 42 H 3.921119 3.412647 2.151243 1.083759 2.167695 43 H 3.419270 3.877599 3.384430 2.167667 1.083980 44 H 2.763373 4.020608 4.963456 5.023151 4.082947 45 H 3.476500 4.508087 5.735828 6.163268 5.456430 46 H 3.342925 3.674578 4.752081 5.456882 5.238675 47 H 4.027015 4.747827 5.658048 5.979271 5.423422 48 H 2.687756 3.215548 3.949032 4.255576 3.864449 31 32 33 34 35 31 C 0.000000 32 H 6.481432 0.000000 33 H 3.160445 4.169412 0.000000 34 H 4.452835 5.084529 5.046559 0.000000 35 H 2.851782 7.157484 4.801814 3.491116 0.000000 36 H 7.895841 8.848416 8.574153 5.258543 5.223341 37 H 9.207526 8.548584 9.352606 5.685953 6.846338 38 H 11.101480 9.311618 10.992932 7.071221 8.969746 39 H 9.476436 7.514788 9.589362 5.034523 8.100085 40 H 7.158973 6.565173 7.659286 2.766823 5.645196 41 H 3.373571 5.320359 4.367978 3.192655 4.540828 42 H 3.394388 7.989330 4.955348 6.955436 6.084024 43 H 2.138658 7.997136 4.152251 6.577417 4.593867 44 H 2.832241 5.172528 2.672986 3.655829 2.563554 45 H 4.125056 4.623718 3.786965 2.567292 3.040528 46 H 4.264033 7.492308 6.346366 2.675181 3.066906 47 H 4.446256 8.655869 6.894461 3.899910 2.515233 48 H 3.082101 7.938052 5.821036 3.767044 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307523 0.000000 38 H 4.715615 2.456798 0.000000 39 H 6.317018 4.963699 4.310977 0.000000 40 H 4.778321 4.305654 4.962822 2.471785 0.000000 41 H 8.259943 8.878035 10.162946 7.379273 5.476271 42 H 11.135732 12.313841 13.990450 11.620614 9.532657 43 H 9.764888 11.231787 13.200260 11.583571 9.271794 44 H 6.048091 7.156779 9.107898 8.320552 6.121484 45 H 4.872247 5.595883 7.402266 6.688222 4.610361 46 H 5.834772 6.905294 8.485062 6.414724 4.083638 47 H 5.385397 6.973072 8.876214 7.571449 5.188488 48 H 6.721954 8.137247 9.952449 8.122094 5.739083 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959259 2.527142 0.000000 44 H 4.507528 6.023898 4.558069 0.000000 45 H 4.587565 7.222310 6.105978 1.770758 0.000000 46 H 3.520449 6.409360 6.070489 4.785321 4.436953 47 H 4.920122 6.891182 6.000084 4.917681 4.848366 48 H 3.580913 5.150072 4.557047 4.432682 4.762503 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.774580 1.770103 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): 0.2268753 0.0712126 0.0648098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0247562675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-14857.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3678 140. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3619 1043. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44409100 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.13225445D+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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.16D+02 1.14D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.93D+01 1.21D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.09D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.59D-03 7.49D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.10D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.56D-08 8.00D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-11 2.23D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 884 with 147 vectors. Isotropic polarizability for W= 0.000000 371.72 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 -- -88.93164 -24.72272 -24.71095 -19.15156 -14.42697 Alpha occ. eigenvalues -- -14.36138 -14.35859 -14.34509 -14.33043 -10.28367 Alpha occ. eigenvalues -- -10.27979 -10.27678 -10.27380 -10.25651 -10.24596 Alpha occ. eigenvalues -- -10.24173 -10.24023 -10.24010 -10.23636 -10.23400 Alpha occ. eigenvalues -- -10.22731 -10.22289 -10.22077 -10.21851 -10.21806 Alpha occ. eigenvalues -- -10.21163 -10.21130 -10.20956 -10.20869 -10.20605 Alpha occ. eigenvalues -- -10.18631 -7.99280 -5.95662 -5.95296 -5.95018 Alpha occ. eigenvalues -- -1.23014 -1.22174 -1.07996 -1.03681 -0.98452 Alpha occ. eigenvalues -- -0.91616 -0.90699 -0.88116 -0.87946 -0.84681 Alpha occ. eigenvalues -- -0.82712 -0.81578 -0.80220 -0.77911 -0.76894 Alpha occ. eigenvalues -- -0.75880 -0.74303 -0.73418 -0.67676 -0.66366 Alpha occ. eigenvalues -- -0.64817 -0.63467 -0.63011 -0.62736 -0.60787 Alpha occ. eigenvalues -- -0.59697 -0.59393 -0.56442 -0.56243 -0.54550 Alpha occ. eigenvalues -- -0.53929 -0.53574 -0.52382 -0.51673 -0.50020 Alpha occ. eigenvalues -- -0.49045 -0.48204 -0.47850 -0.47297 -0.46467 Alpha occ. eigenvalues -- -0.46321 -0.46161 -0.45219 -0.44493 -0.44203 Alpha occ. eigenvalues -- -0.43937 -0.43555 -0.43213 -0.42793 -0.42587 Alpha occ. eigenvalues -- -0.41915 -0.41035 -0.40516 -0.40347 -0.38691 Alpha occ. eigenvalues -- -0.38511 -0.38084 -0.38018 -0.37377 -0.37027 Alpha occ. eigenvalues -- -0.36577 -0.35857 -0.35473 -0.35116 -0.34360 Alpha occ. eigenvalues -- -0.33871 -0.33437 -0.30404 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28954 -0.28739 -0.28342 -0.27396 -0.26867 Alpha occ. eigenvalues -- -0.26256 -0.24612 -0.23534 Alpha virt. eigenvalues -- -0.06856 -0.03845 -0.02526 -0.01935 -0.00564 Alpha virt. eigenvalues -- 0.00269 0.00639 0.02668 0.02819 0.04812 Alpha virt. eigenvalues -- 0.07479 0.08131 0.09378 0.09735 0.10069 Alpha virt. eigenvalues -- 0.11317 0.11906 0.12583 0.12759 0.13463 Alpha virt. eigenvalues -- 0.14350 0.14397 0.14779 0.15104 0.16094 Alpha virt. eigenvalues -- 0.16147 0.16601 0.17052 0.17219 0.17363 Alpha virt. eigenvalues -- 0.17728 0.18693 0.19102 0.19794 0.20439 Alpha virt. eigenvalues -- 0.21768 0.22196 0.22291 0.22840 0.23859 Alpha virt. eigenvalues -- 0.24347 0.25181 0.25716 0.26332 0.26969 Alpha virt. eigenvalues -- 0.28026 0.29309 0.29526 0.30353 0.30914 Alpha virt. eigenvalues -- 0.31986 0.32309 0.33190 0.34047 0.35486 Alpha virt. eigenvalues -- 0.36203 0.37710 0.38261 0.39025 0.39549 Alpha virt. eigenvalues -- 0.41941 0.42468 0.43711 0.45548 0.46921 Alpha virt. eigenvalues -- 0.47854 0.48345 0.48997 0.49721 0.50297 Alpha virt. eigenvalues -- 0.50715 0.51650 0.52022 0.52141 0.52932 Alpha virt. eigenvalues -- 0.53602 0.53732 0.54051 0.54861 0.55083 Alpha virt. eigenvalues -- 0.55503 0.56037 0.56322 0.57131 0.57465 Alpha virt. eigenvalues -- 0.57686 0.57749 0.58081 0.58604 0.58910 Alpha virt. eigenvalues -- 0.59057 0.59552 0.59844 0.60741 0.61234 Alpha virt. eigenvalues -- 0.62097 0.62379 0.63297 0.64263 0.64431 Alpha virt. eigenvalues -- 0.64764 0.64810 0.65187 0.66092 0.67002 Alpha virt. eigenvalues -- 0.68546 0.69117 0.69528 0.70125 0.71238 Alpha virt. eigenvalues -- 0.71460 0.72543 0.73015 0.74245 0.75468 Alpha virt. eigenvalues -- 0.76073 0.76371 0.77161 0.77263 0.77525 Alpha virt. eigenvalues -- 0.78290 0.78439 0.78644 0.79061 0.80209 Alpha virt. eigenvalues -- 0.80661 0.80882 0.81185 0.81569 0.82663 Alpha virt. eigenvalues -- 0.82860 0.83019 0.83854 0.84469 0.85160 Alpha virt. eigenvalues -- 0.85375 0.85890 0.86382 0.87040 0.87345 Alpha virt. eigenvalues -- 0.87790 0.88152 0.88934 0.89304 0.90569 Alpha virt. eigenvalues -- 0.91276 0.91344 0.92666 0.93239 0.93338 Alpha virt. eigenvalues -- 0.94413 0.95275 0.95631 0.96921 0.97377 Alpha virt. eigenvalues -- 0.99122 0.99307 1.00384 1.00927 1.01434 Alpha virt. eigenvalues -- 1.01703 1.03669 1.05470 1.08146 1.08863 Alpha virt. eigenvalues -- 1.09135 1.09773 1.10370 1.10822 1.11960 Alpha virt. eigenvalues -- 1.12938 1.13799 1.15571 1.16006 1.16761 Alpha virt. eigenvalues -- 1.18390 1.19130 1.19581 1.20106 1.21303 Alpha virt. eigenvalues -- 1.21967 1.22632 1.23957 1.25964 1.26832 Alpha virt. eigenvalues -- 1.27177 1.27443 1.28299 1.30043 1.30886 Alpha virt. eigenvalues -- 1.32411 1.33126 1.33789 1.34522 1.34992 Alpha virt. eigenvalues -- 1.35857 1.36367 1.36860 1.37369 1.37624 Alpha virt. eigenvalues -- 1.37828 1.38807 1.39661 1.39742 1.41361 Alpha virt. eigenvalues -- 1.42314 1.42694 1.43328 1.44775 1.45974 Alpha virt. eigenvalues -- 1.46395 1.47491 1.48288 1.49686 1.49958 Alpha virt. eigenvalues -- 1.50183 1.51360 1.52127 1.52928 1.53510 Alpha virt. eigenvalues -- 1.54564 1.56352 1.58377 1.59631 1.62037 Alpha virt. eigenvalues -- 1.63031 1.65308 1.65755 1.67566 1.68805 Alpha virt. eigenvalues -- 1.69478 1.72179 1.73980 1.74264 1.75124 Alpha virt. eigenvalues -- 1.75726 1.76573 1.76814 1.78125 1.78765 Alpha virt. eigenvalues -- 1.79679 1.79874 1.81004 1.81387 1.82054 Alpha virt. eigenvalues -- 1.82382 1.83453 1.83665 1.84957 1.85736 Alpha virt. eigenvalues -- 1.86097 1.87140 1.87752 1.88782 1.89615 Alpha virt. eigenvalues -- 1.90809 1.91223 1.92019 1.92439 1.92539 Alpha virt. eigenvalues -- 1.93071 1.93131 1.93582 1.94144 1.95481 Alpha virt. eigenvalues -- 1.95701 1.95977 1.96410 1.97135 1.97524 Alpha virt. eigenvalues -- 1.99308 1.99859 2.01761 2.01775 2.04105 Alpha virt. eigenvalues -- 2.04420 2.05444 2.05848 2.06004 2.07035 Alpha virt. eigenvalues -- 2.08420 2.08682 2.09745 2.10432 2.10561 Alpha virt. eigenvalues -- 2.10866 2.12730 2.13492 2.14092 2.15221 Alpha virt. eigenvalues -- 2.15833 2.17262 2.20092 2.21316 2.21848 Alpha virt. eigenvalues -- 2.22437 2.23376 2.23557 2.25303 2.25703 Alpha virt. eigenvalues -- 2.26628 2.27297 2.28087 2.28570 2.28954 Alpha virt. eigenvalues -- 2.29636 2.30984 2.31491 2.31763 2.32621 Alpha virt. eigenvalues -- 2.33914 2.34428 2.35033 2.35493 2.36284 Alpha virt. eigenvalues -- 2.38239 2.38731 2.39572 2.39763 2.40074 Alpha virt. eigenvalues -- 2.40510 2.42550 2.43510 2.44285 2.45199 Alpha virt. eigenvalues -- 2.46541 2.47955 2.48239 2.49108 2.49468 Alpha virt. eigenvalues -- 2.50015 2.50518 2.51058 2.52567 2.53415 Alpha virt. eigenvalues -- 2.54670 2.56284 2.56854 2.57161 2.58268 Alpha virt. eigenvalues -- 2.58455 2.59201 2.60494 2.61193 2.62047 Alpha virt. eigenvalues -- 2.62491 2.63716 2.63914 2.64811 2.65360 Alpha virt. eigenvalues -- 2.65536 2.67448 2.67815 2.69188 2.69940 Alpha virt. eigenvalues -- 2.70706 2.72007 2.73536 2.74368 2.74636 Alpha virt. eigenvalues -- 2.76601 2.77303 2.78686 2.80242 2.81073 Alpha virt. eigenvalues -- 2.81853 2.82763 2.83401 2.85744 2.87252 Alpha virt. eigenvalues -- 2.88543 2.89884 2.90627 2.92522 2.92929 Alpha virt. eigenvalues -- 2.94757 2.96132 3.00901 3.02469 3.04436 Alpha virt. eigenvalues -- 3.04622 3.05214 3.06422 3.07348 3.11272 Alpha virt. eigenvalues -- 3.13048 3.16453 3.16907 3.18472 3.20305 Alpha virt. eigenvalues -- 3.22068 3.24510 3.25177 3.28562 3.32305 Alpha virt. eigenvalues -- 3.35126 3.35273 3.37631 3.38721 3.44920 Alpha virt. eigenvalues -- 3.46070 3.46613 3.47260 3.48648 3.50281 Alpha virt. eigenvalues -- 3.51316 3.55841 3.57762 3.75400 3.77769 Alpha virt. eigenvalues -- 3.82065 3.94034 4.01159 4.03863 4.04055 Alpha virt. eigenvalues -- 4.07851 4.09483 4.10986 4.13182 4.13885 Alpha virt. eigenvalues -- 4.16718 4.19875 4.22519 4.24466 4.29256 Alpha virt. eigenvalues -- 4.31630 4.36478 4.38271 4.41193 4.42252 Alpha virt. eigenvalues -- 4.43043 4.45343 4.50649 4.61647 4.62607 Alpha virt. eigenvalues -- 4.66034 4.73544 4.83344 4.89073 5.25207 Alpha virt. eigenvalues -- 5.71614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329732 -0.000060 0.000000 -0.000419 -0.000008 -0.000002 2 F -0.000060 9.101656 0.000000 0.000017 -0.000074 -0.000001 3 F 0.000000 0.000000 9.096139 0.000000 0.000000 0.000000 4 O -0.000419 0.000017 0.000000 8.239292 -0.002429 0.003539 5 N -0.000008 -0.000074 0.000000 -0.002429 6.667802 0.288307 6 N -0.000002 -0.000001 0.000000 0.003539 0.288307 6.796229 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075205 -0.066291 8 N -0.080774 0.000000 0.000000 -0.017936 -0.000003 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109719 0.465087 11 C 0.000000 -0.000057 0.000000 0.000335 0.387029 -0.102475 12 C 0.001313 -0.006383 0.000000 -0.056584 0.253014 -0.048752 13 C 0.001224 0.001389 -0.000028 0.226029 -0.047581 -0.002009 14 C -0.054157 -0.007114 0.000000 -0.041711 0.003335 0.000018 15 C 0.000603 -0.000122 0.000000 -0.005559 -0.000077 0.000000 16 C 0.301961 0.000254 0.000000 -0.009493 0.000103 -0.000032 17 C 0.305665 0.000000 0.000000 -0.000038 0.000000 0.000001 18 C -0.074494 0.000000 0.000000 0.000409 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004102 0.000000 0.000000 0.000087 0.000000 -0.000002 21 C 0.000280 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000040 0.000000 0.000000 -0.000110 0.000000 0.000002 26 C -0.000197 -0.059986 0.003467 -0.046432 -0.003217 -0.000128 27 C 0.000003 0.002826 -0.038528 -0.007482 0.000932 0.000044 28 C 0.000000 -0.000048 0.287333 0.000758 -0.000017 0.000002 29 C 0.000000 0.002826 -0.043453 -0.000005 0.000013 0.000000 30 C -0.000001 -0.042720 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279408 0.000107 0.002914 -0.001149 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005529 -0.048848 33 H 0.000000 0.000112 0.000000 0.000010 -0.042917 0.003753 34 H 0.001195 0.000001 0.000000 0.278400 -0.000489 0.001979 35 H -0.002110 0.016076 0.000000 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0.000000 12 C 0.000005 0.358886 0.368798 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028717 -0.032578 -0.006704 0.004322 -0.008258 14 C 0.000000 0.000801 -0.009558 -0.033487 -0.028964 -0.028328 15 C 0.000001 -0.000121 0.000047 0.382153 0.379684 0.378356 16 C 0.000000 0.000334 0.006405 -0.008591 -0.003112 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005993 -0.008886 0.005230 -0.001770 0.000076 0.008001 27 C 0.000248 -0.000191 -0.000085 0.000474 0.000015 0.000303 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031303 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361545 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030596 0.000619 0.000134 0.000053 0.000072 0.001656 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000122 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005797 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562719 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558859 -0.022836 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022836 0.554105 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575341 -0.028524 -0.026949 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582375 -0.027668 48 H -0.000001 -0.000006 -0.000005 -0.026949 -0.027668 0.576069 Mulliken charges: 1 1 S 0.293915 2 F -0.302875 3 F -0.306214 4 O -0.596784 5 N -0.258484 6 N -0.297868 7 N -0.505455 8 N -0.522524 9 N -0.532514 10 C 0.207645 11 C 0.278511 12 C -0.067941 13 C 0.266230 14 C -0.123931 15 C -0.310570 16 C 0.090695 17 C -0.342841 18 C 0.266830 19 C 0.256046 20 C 0.101571 21 C -0.132084 22 C -0.090774 23 C 0.092091 24 C -0.086940 25 C -0.122647 26 C -0.000763 27 C -0.162887 28 C 0.353082 29 C -0.143722 30 C -0.137820 31 C 0.312456 32 H 0.128930 33 H 0.155975 34 H 0.338036 35 H 0.134679 36 H 0.172837 37 H 0.123045 38 H 0.133915 39 H 0.133188 40 H 0.128703 41 H 0.135677 42 H 0.131366 43 H 0.133980 44 H 0.150813 45 H 0.151409 46 H 0.126470 47 H 0.122456 48 H 0.125084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293915 2 F -0.302875 3 F -0.306214 4 O -0.258748 5 N -0.258484 6 N -0.297868 7 N -0.505455 8 N -0.522524 9 N -0.532514 10 C 0.336575 11 C 0.434486 12 C 0.234281 13 C 0.266230 14 C 0.010748 15 C 0.063441 16 C 0.090695 17 C -0.170004 18 C 0.266830 19 C 0.256046 20 C 0.101571 21 C -0.009039 22 C 0.043140 23 C 0.092091 24 C 0.046249 25 C 0.006056 26 C -0.000763 27 C -0.027210 28 C 0.353082 29 C -0.012356 30 C -0.003840 31 C 0.312456 APT charges: 1 1 S -0.191645 2 F -0.656076 3 F -0.668540 4 O -0.937434 5 N -0.329955 6 N -0.311855 7 N -0.644662 8 N -0.755215 9 N -0.623480 10 C 0.296681 11 C 0.398771 12 C 0.315534 13 C 0.680635 14 C 0.009957 15 C 0.013538 16 C 0.498478 17 C -0.039353 18 C 0.126716 19 C 0.524417 20 C 0.378137 21 C -0.210346 22 C 0.091801 23 C -0.168140 24 C 0.111464 25 C -0.224635 26 C -0.035964 27 C -0.144702 28 C 0.686630 29 C -0.093315 30 C -0.042834 31 C 0.535944 32 H 0.062580 33 H 0.104575 34 H 0.550371 35 H 0.016445 36 H 0.126140 37 H 0.055177 38 H 0.056034 39 H 0.055008 40 H 0.084378 41 H 0.132944 42 H 0.076695 43 H 0.075830 44 H 0.027683 45 H 0.002690 46 H 0.015796 47 H -0.015347 48 H -0.017549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.191645 2 F -0.656076 3 F -0.668540 4 O -0.387063 5 N -0.329955 6 N -0.311855 7 N -0.644662 8 N -0.755215 9 N -0.623480 10 C 0.359261 11 C 0.503346 12 C 0.345906 13 C 0.680635 14 C 0.026402 15 C -0.003562 16 C 0.498478 17 C 0.086786 18 C 0.126716 19 C 0.524417 20 C 0.378137 21 C -0.155169 22 C 0.147836 23 C -0.168140 24 C 0.166472 25 C -0.140257 26 C -0.035964 27 C -0.011758 28 C 0.686630 29 C -0.016620 30 C 0.032996 31 C 0.535944 Electronic spatial extent (au): = 100146.5499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2932 Y= 0.7310 Z= -3.0434 Tot= 11.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6643 YY= -194.0832 ZZ= -230.2292 XY= -91.6944 XZ= -85.6944 YZ= -5.3737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3279 YY= 13.9091 ZZ= -22.2370 XY= -91.6944 XZ= -85.6944 YZ= -5.3737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.8863 YYY= -5071.4610 ZZZ= -3869.1851 XYY= -952.6181 XXY= -1662.2450 XXZ= -1203.8628 XZZ= -958.6903 YZZ= -1530.0009 YYZ= -1182.3808 XYZ= -530.2919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.4954 YYYY= -93341.3728 ZZZZ= -58582.6122 XXXY= -2110.6136 XXXZ= -2729.4695 YYYX= -11220.1713 YYYZ= -26859.7309 ZZZX= -11965.4332 ZZZY= -23550.6084 XXYY= -15984.3352 XXZZ= -10818.0248 YYZZ= -21407.6225 XXYZ= -8356.9352 YYXZ= -4720.4453 ZZXY= -5121.4059 N-N= 3.103024756268D+03 E-N=-1.040686351343D+04 KE= 1.781548034112D+03 Exact polarizability: 416.851 -77.006 260.618 46.204 -98.387 437.686 Approx polarizability: 527.684-106.413 311.146 36.228-103.541 499.012 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5838 -0.0019 -0.0012 -0.0008 2.4965 6.3138 Low frequencies --- 12.9145 20.9972 24.0501 Diagonal vibrational polarizability: 85.4486337 94.8229585 114.2626254 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.2984 20.6726 23.9480 Red. masses -- 8.4429 3.7974 7.2380 Frc consts -- 0.0008 0.0010 0.0024 IR Inten -- 0.2619 0.1849 0.2949 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.06 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 -0.01 -0.02 -0.01 -0.05 -0.07 -0.13 3 9 0.05 -0.06 0.03 0.03 0.03 0.02 0.09 -0.07 0.08 4 8 0.04 0.05 0.05 0.01 0.00 0.01 -0.04 0.07 0.06 5 7 -0.05 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.04 6 7 0.00 0.18 -0.11 -0.02 0.02 -0.01 -0.19 0.05 0.22 7 7 -0.17 0.20 -0.13 -0.05 0.04 0.01 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.26 -0.03 -0.02 -0.05 -0.01 0.10 -0.03 -0.16 10 6 -0.07 0.23 -0.15 -0.03 0.04 0.00 -0.10 -0.02 0.26 11 6 -0.15 0.13 -0.08 -0.05 0.02 0.01 0.10 -0.07 -0.01 12 6 -0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.10 0.07 -0.05 13 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.01 -0.02 -0.01 -0.04 0.02 0.00 15 6 0.07 -0.02 0.07 0.02 -0.02 -0.01 -0.02 0.01 0.02 16 6 0.04 0.04 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.04 0.10 0.06 0.01 0.01 0.00 0.01 0.09 0.04 18 6 0.03 0.03 0.05 0.01 0.00 0.00 -0.01 0.05 0.01 19 6 -0.06 -0.20 -0.01 -0.01 -0.03 0.00 0.08 -0.02 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.01 0.03 -0.02 21 6 -0.03 -0.12 0.02 0.11 0.22 0.03 0.04 0.00 -0.02 22 6 -0.05 -0.18 0.00 0.10 0.21 0.03 0.07 -0.01 -0.05 23 6 -0.03 -0.14 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.09 24 6 0.00 -0.04 0.02 -0.10 -0.22 -0.04 0.02 0.02 -0.10 25 6 0.02 0.01 0.03 -0.09 -0.21 -0.03 0.00 0.04 -0.06 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.01 0.02 0.02 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.01 0.01 0.01 0.06 -0.12 -0.04 30 6 0.01 -0.10 -0.03 0.01 -0.01 0.00 0.02 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.06 -0.08 32 1 -0.06 0.29 -0.19 -0.03 0.05 -0.01 -0.17 -0.02 0.39 33 1 -0.21 0.09 -0.05 -0.06 0.02 0.01 0.22 -0.12 -0.15 34 1 0.03 0.04 0.05 0.01 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.02 -0.01 -0.05 0.01 -0.01 36 1 0.05 0.15 0.07 0.02 0.01 0.01 0.03 0.12 0.06 37 1 -0.04 -0.16 0.03 0.20 0.41 0.05 0.05 -0.01 0.01 38 1 -0.08 -0.25 -0.01 0.18 0.37 0.06 0.09 -0.03 -0.05 39 1 0.01 -0.01 0.01 -0.18 -0.39 -0.06 0.01 0.02 -0.13 40 1 0.05 0.09 0.04 -0.17 -0.36 -0.06 -0.03 0.05 -0.07 41 1 0.05 0.01 0.05 0.02 0.02 0.01 0.02 0.02 0.09 42 1 0.02 -0.13 -0.03 0.02 0.01 0.01 0.09 -0.15 -0.05 43 1 0.00 -0.13 -0.06 0.00 -0.01 0.00 0.02 -0.15 -0.14 44 1 -0.05 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 -0.01 -0.01 0.00 -0.20 0.11 -0.05 46 1 0.08 0.00 0.09 0.03 -0.01 0.00 -0.01 0.03 0.03 47 1 0.08 -0.04 0.08 0.03 -0.03 -0.01 -0.01 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6272 35.8810 44.4483 Red. masses -- 8.3456 9.6539 7.6635 Frc consts -- 0.0052 0.0073 0.0089 IR Inten -- 1.9075 1.2652 0.3516 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.07 0.00 -0.05 0.07 0.07 0.06 0.23 0.02 2 9 -0.13 -0.16 -0.02 -0.07 -0.14 -0.05 0.04 0.00 0.04 3 9 -0.02 0.26 -0.07 0.23 0.27 0.19 -0.03 -0.02 -0.07 4 8 0.05 0.03 -0.08 -0.08 -0.11 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.04 -0.02 -0.01 -0.06 -0.07 -0.03 -0.09 0.05 6 7 -0.07 -0.02 0.08 0.06 -0.09 -0.15 0.02 -0.15 -0.03 7 7 0.10 -0.14 -0.02 -0.02 -0.09 -0.18 -0.15 0.10 0.22 8 7 0.07 -0.01 0.00 -0.08 -0.04 0.02 -0.03 -0.13 -0.07 9 7 -0.15 -0.13 0.13 0.11 0.08 -0.09 0.05 0.12 -0.02 10 6 0.00 -0.08 0.07 0.04 -0.10 -0.22 -0.05 -0.04 0.07 11 6 0.11 -0.11 -0.08 -0.05 -0.07 -0.09 -0.13 0.06 0.21 12 6 -0.01 -0.01 -0.06 -0.01 -0.06 0.00 0.00 -0.13 0.02 13 6 0.01 -0.01 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.07 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.07 15 6 0.12 -0.10 0.01 -0.13 -0.02 0.03 0.07 -0.13 -0.04 16 6 0.07 -0.02 -0.01 -0.08 -0.01 0.03 0.00 -0.05 -0.05 17 6 0.08 0.11 0.02 -0.04 0.06 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.02 -0.06 0.00 0.03 -0.01 0.02 -0.02 19 6 -0.10 -0.08 0.11 0.07 0.05 -0.06 0.03 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 21 6 0.00 0.03 0.03 -0.01 -0.03 0.01 -0.03 -0.03 -0.03 22 6 -0.05 -0.01 0.05 0.02 -0.02 -0.01 -0.02 -0.01 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.04 0.00 0.02 -0.02 24 6 0.01 0.00 0.10 -0.01 0.03 -0.04 -0.01 0.02 -0.03 25 6 0.05 0.03 0.07 -0.04 0.02 -0.02 -0.02 0.00 -0.02 26 6 -0.04 0.00 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.01 0.11 -0.07 0.06 0.05 0.09 0.00 -0.04 -0.05 28 6 -0.05 0.15 -0.06 0.14 0.14 0.12 -0.01 -0.01 -0.04 29 6 -0.12 0.08 -0.04 0.14 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.06 0.02 0.03 0.02 0.03 0.03 31 6 -0.11 -0.06 -0.04 -0.01 -0.06 0.00 0.03 0.00 0.02 32 1 -0.04 -0.08 0.14 0.08 -0.13 -0.29 -0.03 -0.05 0.04 33 1 0.18 -0.14 -0.16 -0.10 -0.05 -0.03 -0.19 0.13 0.30 34 1 0.09 0.04 -0.07 -0.09 -0.10 0.02 0.02 -0.13 -0.08 35 1 0.02 -0.12 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.09 0.17 0.04 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.01 0.03 0.01 -0.02 -0.07 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.03 0.04 0.04 -0.03 -0.01 -0.02 -0.02 -0.03 39 1 0.02 -0.02 0.12 -0.01 0.06 -0.07 0.00 0.04 -0.03 40 1 0.09 0.05 0.08 -0.07 0.03 -0.02 -0.02 0.01 -0.02 41 1 0.04 0.17 -0.09 0.06 0.08 0.11 -0.01 -0.07 -0.08 42 1 -0.15 0.11 -0.03 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.08 -0.01 0.06 0.00 0.01 0.03 0.06 0.06 44 1 0.00 0.00 -0.09 -0.01 -0.05 0.02 -0.01 -0.14 0.05 45 1 -0.05 0.00 -0.06 0.03 -0.04 0.01 0.02 -0.18 0.00 46 1 0.14 -0.06 0.04 -0.15 -0.06 0.03 0.06 -0.12 0.02 47 1 0.14 -0.13 0.01 -0.15 0.01 0.03 0.06 -0.12 -0.07 48 1 0.13 -0.13 0.00 -0.12 -0.02 0.03 0.12 -0.15 -0.05 7 8 9 A A A Frequencies -- 60.5691 69.6761 77.4242 Red. masses -- 8.4402 5.7455 6.0731 Frc consts -- 0.0182 0.0164 0.0214 IR Inten -- 3.4314 0.1978 0.4722 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.06 0.02 0.10 2 9 0.01 0.02 0.06 -0.08 -0.12 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.06 0.04 0.01 0.03 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.05 -0.01 0.08 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.18 0.11 0.13 -0.09 -0.09 -0.07 -0.03 -0.02 7 7 0.07 -0.07 -0.17 0.05 0.11 0.15 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.03 0.01 0.04 -0.05 -0.05 9 7 0.12 0.33 0.10 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.05 0.00 -0.06 -0.01 0.03 11 6 0.08 -0.10 -0.18 0.03 0.16 0.16 -0.02 0.02 0.00 12 6 0.02 0.04 0.02 0.05 0.07 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.06 0.01 -0.07 0.00 -0.05 14 6 0.04 0.01 0.01 0.00 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.06 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 -0.01 0.01 17 6 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.14 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.00 0.03 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.02 -0.07 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.10 -0.02 -0.03 -0.04 -0.01 0.02 -0.03 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.17 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.24 -0.03 -0.03 -0.08 -0.01 0.11 -0.08 0.01 26 6 0.01 0.03 0.03 0.01 0.03 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.05 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.04 0.01 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.03 0.01 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.09 -0.05 0.00 0.05 -0.07 32 1 -0.05 0.18 0.06 0.14 -0.12 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.22 -0.30 -0.01 0.27 0.26 -0.01 0.04 -0.01 34 1 0.02 -0.01 0.00 0.01 0.05 0.00 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.12 0.07 -0.08 0.11 0.12 36 1 -0.03 0.03 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.17 -0.05 -0.03 -0.05 -0.02 0.04 -0.04 -0.08 38 1 -0.04 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.16 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.28 -0.04 -0.03 -0.10 -0.02 0.15 -0.10 0.02 41 1 0.01 0.02 0.00 0.09 0.18 0.05 -0.09 -0.08 -0.02 42 1 -0.06 0.00 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.04 0.01 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.03 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.04 0.03 0.01 0.08 0.00 -0.09 0.03 -0.07 46 1 0.09 0.03 0.01 -0.07 0.09 -0.04 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.07 0.13 0.04 -0.25 0.13 0.01 48 1 0.08 0.02 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 92.9646 107.5500 141.7588 Red. masses -- 5.2305 5.7276 6.0124 Frc consts -- 0.0266 0.0390 0.0712 IR Inten -- 0.0928 0.2169 5.1154 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.02 -0.09 0.03 -0.02 0.01 -0.10 -0.05 -0.09 0.01 3 9 0.00 0.07 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.05 -0.04 -0.01 -0.01 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.06 0.13 0.08 -0.03 -0.06 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.04 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.04 0.09 0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 -0.24 0.08 0.23 10 6 -0.02 0.24 0.16 -0.01 -0.04 0.03 0.03 0.04 0.02 11 6 0.08 -0.05 -0.07 0.03 0.08 0.01 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.02 0.01 -0.06 -0.01 -0.01 0.02 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.03 0.01 0.08 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.03 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.09 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.02 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.01 -0.05 -0.06 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.01 0.03 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.01 0.02 0.08 0.14 -0.03 0.02 0.04 0.05 31 6 0.01 -0.06 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.10 0.40 0.28 -0.03 -0.09 0.06 0.01 0.04 0.05 33 1 0.12 -0.17 -0.17 0.06 0.15 0.02 0.06 0.04 -0.01 34 1 0.00 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.00 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.09 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.06 -0.09 -0.08 -0.11 -0.12 -0.04 -0.07 0.00 42 1 -0.02 0.08 0.01 0.14 0.23 0.00 0.06 0.12 0.08 43 1 -0.02 0.00 0.05 0.12 0.22 -0.01 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.04 -0.05 45 1 0.20 -0.09 -0.02 -0.11 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.07 -0.04 0.09 -0.07 0.25 0.11 -0.10 0.39 47 1 -0.25 0.13 0.04 0.09 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.22 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.0839 159.6275 173.8696 Red. masses -- 8.4717 7.9239 7.3776 Frc consts -- 0.1154 0.1190 0.1314 IR Inten -- 8.2612 1.3307 1.9306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.30 0.06 0.07 0.24 -0.02 -0.18 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.24 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.03 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.05 -0.20 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.13 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.04 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.06 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.04 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.06 -0.06 0.03 24 6 -0.03 -0.11 -0.06 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.02 0.01 0.02 26 6 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.16 0.08 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.05 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.02 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.05 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.06 -0.12 -0.05 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.09 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.04 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.07 -0.03 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.01 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.15 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.09 0.04 0.05 -0.05 0.10 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.01 0.07 0.10 -0.11 0.09 0.22 -0.17 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.16 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.2078 202.7134 221.9037 Red. masses -- 5.0712 3.8169 1.3835 Frc consts -- 0.1058 0.0924 0.0401 IR Inten -- 1.7677 6.8068 0.1289 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.05 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.03 -0.19 0.01 0.00 0.01 0.00 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.00 -0.01 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 0.00 -0.07 -0.02 0.16 -0.02 0.00 -0.02 10 6 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.00 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.02 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.02 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.11 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 0.00 0.04 -0.05 0.13 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 -0.01 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.02 0.01 -0.03 -0.03 0.01 34 1 -0.08 0.03 0.11 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 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 0.00 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.03 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.03 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.02 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.29 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.24 0.10 -0.09 -0.29 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9995 252.5506 273.2677 Red. masses -- 4.6825 6.1529 7.6444 Frc consts -- 0.1397 0.2312 0.3363 IR Inten -- 2.2642 0.2014 1.1986 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.17 0.00 -0.04 0.03 -0.11 0.12 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.02 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.11 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.19 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.04 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.02 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.02 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.03 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.03 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.05 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.08 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.05 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.12 -0.06 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.12 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.07 -0.06 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.13 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.02 0.02 -0.09 0.02 0.17 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.14 0.00 0.15 0.06 0.09 0.07 -0.14 -0.09 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.07 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.05 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.09 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 284.9485 288.8386 295.2005 Red. masses -- 5.9214 4.6050 6.1344 Frc consts -- 0.2833 0.2264 0.3150 IR Inten -- 0.2901 0.7267 7.1454 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.07 -0.02 -0.06 -0.08 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.09 4 8 0.00 0.01 0.00 -0.08 -0.10 -0.05 0.03 0.24 0.28 5 7 0.01 -0.07 -0.03 -0.04 0.18 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.02 -0.01 0.12 0.05 0.14 -0.07 -0.01 7 7 -0.05 0.00 0.01 0.12 0.01 -0.04 -0.10 0.02 0.01 8 7 0.06 0.18 0.06 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 9 7 -0.09 -0.12 -0.07 0.00 -0.06 0.00 0.04 -0.04 0.02 10 6 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.02 -0.06 -0.02 0.05 0.14 0.05 -0.02 -0.16 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.02 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.11 -0.17 0.12 -0.15 -0.11 0.10 16 6 0.00 0.03 0.02 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.10 0.15 0.10 0.05 0.19 0.02 0.01 0.11 -0.03 18 6 0.08 0.13 0.04 0.02 0.06 -0.01 0.00 0.03 -0.03 19 6 0.04 0.21 0.02 0.04 0.06 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.03 -0.03 0.01 -0.01 -0.03 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.03 0.01 -0.03 -0.03 22 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.06 0.22 0.02 0.05 0.07 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.20 -0.06 -0.01 -0.08 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.04 -0.01 0.03 0.05 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.04 0.04 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.08 -0.02 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.03 0.07 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.00 0.02 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.13 0.13 0.12 0.07 0.31 0.06 0.01 0.17 -0.01 37 1 -0.17 -0.29 -0.11 -0.05 -0.13 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.12 -0.30 -0.07 -0.01 -0.13 -0.01 0.05 -0.06 0.01 41 1 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.04 0.04 0.02 42 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 44 1 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.10 0.19 -0.01 45 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.05 0.06 -0.03 -0.05 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.04 0.11 -0.33 -0.04 -0.20 0.40 -0.14 -0.07 0.32 48 1 0.29 0.23 -0.07 -0.34 -0.34 0.07 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 316.1557 341.7331 377.6619 Red. masses -- 7.4031 8.5649 4.1076 Frc consts -- 0.4360 0.5893 0.3452 IR Inten -- 5.5734 5.3781 5.6977 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.00 3 9 0.06 -0.09 0.14 0.08 -0.07 0.06 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.14 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.06 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.01 0.02 0.14 0.04 9 7 0.06 -0.04 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.16 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.07 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.03 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.04 0.00 0.10 34 1 0.47 0.19 -0.24 -0.12 0.20 -0.10 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 0.00 0.00 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.01 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.04 0.00 41 1 -0.01 0.05 -0.03 0.00 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.00 0.06 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.09 0.10 -0.36 45 1 0.12 -0.13 -0.03 -0.16 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.10 -0.23 -0.29 47 1 -0.08 -0.02 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.06 -0.03 0.15 -0.09 0.01 -0.10 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.4350 396.5427 404.0925 Red. masses -- 4.6384 2.8499 5.8140 Frc consts -- 0.4145 0.2640 0.5593 IR Inten -- 3.8861 5.5524 7.6760 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.02 0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 0.03 0.04 0.02 0.09 -0.05 0.01 3 9 -0.05 -0.10 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.03 -0.03 0.09 -0.01 -0.01 -0.06 0.26 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 0.00 0.00 0.02 0.03 9 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.04 0.03 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.08 13 6 0.04 -0.01 0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.07 -0.04 -0.03 -0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 0.00 0.09 0.03 0.00 -0.04 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 0.01 -0.04 0.03 -0.09 0.09 -0.16 28 6 0.07 0.15 0.04 0.07 0.03 0.06 -0.10 0.14 -0.15 29 6 0.09 0.19 0.06 0.10 0.08 0.08 -0.06 0.16 -0.21 30 6 -0.11 -0.17 -0.05 -0.04 -0.12 -0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.19 -0.06 -0.06 -0.10 -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 0.04 33 1 -0.08 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.03 -0.05 -0.03 0.02 0.10 0.00 -0.23 -0.10 0.20 35 1 0.05 0.13 0.09 -0.06 -0.06 -0.02 0.05 0.01 0.00 36 1 0.00 0.18 0.05 0.00 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 -0.01 0.03 0.02 0.04 -0.03 38 1 0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.01 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.02 40 1 0.06 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.07 -0.31 42 1 0.14 0.31 0.10 0.18 0.15 0.11 -0.12 0.23 -0.20 43 1 -0.15 -0.22 -0.05 -0.05 -0.17 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 -0.15 -0.12 0.56 -0.09 -0.16 0.30 45 1 -0.31 0.17 -0.11 0.47 -0.27 0.14 0.31 -0.19 0.08 46 1 0.07 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.07 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.01 0.00 48 1 0.09 0.11 0.09 0.01 -0.02 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.2970 438.0509 464.1685 Red. masses -- 2.9872 5.5447 12.8529 Frc consts -- 0.2948 0.6269 1.6316 IR Inten -- 0.1213 1.6849 1.7382 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.00 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 -0.01 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 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 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 0.00 17 6 0.00 0.02 0.00 -0.15 0.07 0.10 0.01 0.02 0.02 18 6 0.00 0.01 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.15 -0.07 0.07 -0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.18 0.03 0.07 0.01 -0.14 0.00 0.00 0.00 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.16 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 -0.01 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.04 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.10 0.20 0.08 -0.21 -0.08 0.09 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.01 0.00 -0.29 0.09 0.02 0.00 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.24 0.01 0.02 0.00 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.05 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.08 -0.01 42 1 0.00 -0.01 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.04 -0.09 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.01 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.01 0.01 -0.05 0.00 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 473.3603 480.4206 535.9456 Red. masses -- 5.3909 3.4539 7.1496 Frc consts -- 0.7117 0.4697 1.2100 IR Inten -- 3.3449 2.5775 10.3544 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.14 -0.05 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.00 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.13 0.17 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.01 0.09 0.03 -0.03 -0.01 -0.04 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.03 0.01 -0.03 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.29 0.08 0.00 0.06 0.03 0.15 -0.09 0.20 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.16 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.20 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.20 23 6 0.03 0.08 0.01 0.00 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.16 0.08 -0.04 25 6 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.17 0.10 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.05 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.07 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.09 -0.07 0.23 0.26 0.12 35 1 -0.01 -0.01 0.13 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.14 -0.23 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.21 0.13 -0.21 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.08 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.12 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.12 0.09 -0.02 43 1 0.12 0.17 0.04 -0.28 -0.49 -0.18 -0.03 -0.04 0.15 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.00 -0.14 0.15 0.03 -0.05 0.10 0.06 46 1 0.01 0.05 0.03 -0.03 -0.07 -0.05 0.01 0.02 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.05 0.01 -0.03 -0.04 48 1 0.04 0.10 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 542.0163 568.3858 568.7229 Red. masses -- 4.6438 3.7545 6.0298 Frc consts -- 0.8038 0.7146 1.1491 IR Inten -- 19.5158 5.0440 2.2095 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.00 2 9 0.00 -0.05 0.11 -0.02 0.01 -0.05 0.02 -0.01 0.04 3 9 -0.08 0.05 -0.03 -0.01 -0.04 0.02 0.01 0.02 -0.02 4 8 0.04 -0.03 0.14 -0.02 0.07 0.02 0.01 -0.05 -0.02 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 0.00 0.04 0.04 0.00 -0.02 -0.03 7 7 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 8 7 -0.03 -0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.02 9 7 0.05 -0.05 0.04 -0.05 -0.04 0.01 -0.08 -0.02 0.11 10 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 11 6 -0.02 0.02 0.02 -0.01 0.03 0.04 0.01 -0.02 -0.03 12 6 0.06 -0.08 -0.10 0.03 -0.10 -0.10 -0.03 0.07 0.08 13 6 0.06 -0.02 -0.09 -0.04 -0.04 -0.11 0.02 0.02 0.09 14 6 0.09 0.02 -0.03 -0.09 0.02 -0.01 0.06 -0.04 0.03 15 6 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.03 -0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.02 0.01 -0.02 0.02 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.00 0.02 0.01 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.01 19 6 0.05 0.01 0.07 0.13 0.12 -0.07 0.34 0.01 -0.34 20 6 -0.04 0.03 -0.04 -0.01 -0.07 -0.03 0.03 -0.06 -0.10 21 6 -0.01 0.03 -0.05 0.04 0.03 0.00 0.05 0.02 -0.07 22 6 -0.02 0.00 -0.06 -0.04 -0.02 0.04 -0.12 0.01 0.14 23 6 0.01 -0.02 0.01 -0.07 -0.09 0.01 -0.11 -0.05 0.10 24 6 -0.05 0.01 -0.02 -0.04 -0.02 0.03 -0.15 0.03 0.13 25 6 -0.04 0.04 -0.02 0.04 0.04 -0.01 0.05 0.02 -0.07 26 6 -0.08 0.06 -0.11 0.00 -0.12 -0.06 -0.01 0.07 0.05 27 6 -0.01 -0.03 0.10 0.04 -0.05 -0.03 -0.04 0.04 0.02 28 6 0.04 -0.02 0.13 0.09 0.17 0.06 -0.05 -0.09 -0.03 29 6 0.08 -0.07 0.04 -0.07 -0.04 0.03 0.05 0.02 -0.03 30 6 -0.04 0.09 -0.19 -0.02 0.00 0.08 0.02 0.00 -0.06 31 6 -0.07 0.14 -0.14 0.08 0.07 0.08 -0.04 -0.04 -0.05 32 1 0.01 -0.02 -0.02 0.04 -0.01 -0.04 -0.02 0.01 0.02 33 1 -0.03 0.03 0.05 -0.02 0.06 0.07 0.02 -0.04 -0.05 34 1 -0.29 -0.28 -0.05 0.08 0.34 0.18 0.01 -0.15 -0.07 35 1 0.11 0.04 -0.05 -0.09 0.02 0.00 0.05 -0.05 0.03 36 1 -0.03 0.05 0.05 -0.03 0.07 0.03 -0.01 -0.02 0.00 37 1 0.00 0.03 -0.03 0.10 0.20 -0.02 0.07 0.18 -0.20 38 1 -0.07 0.02 -0.07 0.00 0.12 0.06 -0.21 0.19 0.13 39 1 -0.06 0.02 -0.06 0.03 0.09 0.09 -0.07 0.09 0.27 40 1 -0.02 0.03 -0.02 0.14 0.17 0.02 0.24 0.06 -0.03 41 1 -0.14 -0.08 0.25 -0.02 -0.19 -0.11 0.00 0.11 0.07 42 1 0.27 -0.26 0.00 -0.28 -0.28 -0.07 0.17 0.15 0.02 43 1 0.05 0.05 -0.41 -0.14 -0.17 0.06 0.09 0.09 -0.05 44 1 0.03 -0.11 -0.06 -0.03 -0.10 0.10 0.02 0.07 -0.07 45 1 0.07 -0.16 -0.13 0.15 -0.28 -0.14 -0.11 0.20 0.11 46 1 -0.02 -0.05 -0.06 0.05 0.12 0.08 -0.04 -0.10 -0.10 47 1 -0.02 0.07 0.05 0.05 -0.05 -0.08 -0.04 0.03 0.01 48 1 -0.04 0.00 -0.01 0.09 0.04 0.01 -0.05 0.03 0.00 40 41 42 A A A Frequencies -- 569.8626 582.2195 598.3189 Red. masses -- 4.5181 4.4900 1.3097 Frc consts -- 0.8645 0.8967 0.2762 IR Inten -- 14.8424 4.4743 190.1452 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.03 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.00 4 8 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 0.00 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.04 0.03 0.03 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.02 0.03 0.06 -0.12 0.02 0.00 -0.01 14 6 0.05 0.04 -0.11 0.01 0.08 -0.14 -0.01 0.02 -0.01 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.02 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.07 -0.04 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.01 -0.01 19 6 0.01 0.26 0.14 -0.02 -0.15 -0.11 0.00 0.01 0.00 20 6 -0.06 -0.11 0.02 0.09 0.10 -0.01 0.00 -0.01 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.00 22 6 0.02 -0.05 -0.04 -0.02 0.00 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.06 0.04 0.15 0.06 0.00 -0.01 0.00 24 6 0.03 -0.06 -0.04 -0.03 0.01 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.01 0.00 0.09 -0.02 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.14 -0.05 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.02 0.02 0.01 30 6 -0.03 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.04 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 34 1 -0.12 -0.09 -0.07 -0.12 0.09 0.03 0.32 0.76 0.50 35 1 0.04 0.01 -0.16 0.00 0.06 -0.16 -0.01 0.02 0.01 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.01 -0.04 -0.01 37 1 0.16 0.30 0.12 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.18 0.15 0.00 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.04 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.34 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.13 0.03 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.12 0.30 0.13 0.01 0.20 0.14 0.10 0.07 0.04 43 1 0.05 0.13 0.11 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.05 0.05 -0.01 -0.02 0.10 0.02 -0.05 -0.04 45 1 0.01 0.02 0.02 0.12 -0.18 -0.10 0.00 -0.01 -0.02 46 1 -0.04 -0.10 -0.06 -0.01 -0.02 0.03 0.01 0.04 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.07 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.9237 636.3456 646.4562 Red. masses -- 3.6242 5.0717 4.6948 Frc consts -- 0.8366 1.2100 1.1560 IR Inten -- 11.4814 10.7806 10.0968 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.15 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.02 4 8 -0.06 -0.04 -0.01 0.09 -0.06 -0.03 -0.08 -0.03 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -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 -0.16 0.07 -0.02 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.04 0.06 -0.03 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.02 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.06 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.25 0.11 -0.14 0.07 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 0.00 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.02 22 6 -0.03 -0.02 -0.04 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.06 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.03 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.12 -0.01 0.00 0.05 -0.11 -0.04 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.03 -0.07 -0.11 -0.10 -0.07 0.05 30 6 0.03 0.02 0.01 0.11 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.16 0.10 -0.23 -0.23 34 1 0.18 0.39 0.25 0.30 0.26 0.18 -0.16 0.04 0.02 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.22 0.14 0.01 -0.02 36 1 0.19 0.39 0.14 -0.14 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.09 0.00 0.06 -0.06 0.04 0.05 0.04 -0.03 38 1 -0.11 -0.19 -0.07 0.05 -0.08 0.07 0.02 0.11 0.03 39 1 -0.09 -0.18 -0.06 0.01 -0.04 0.04 0.01 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.05 -0.05 41 1 -0.05 -0.05 -0.03 -0.16 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.11 -0.06 -0.03 -0.26 -0.17 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.03 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.09 -0.03 0.10 0.17 45 1 -0.01 0.06 0.07 -0.16 0.23 0.14 0.07 -0.04 0.02 46 1 -0.06 -0.19 -0.24 0.02 0.07 0.10 -0.09 -0.16 -0.03 47 1 -0.07 0.04 -0.10 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 -0.01 -0.17 -0.07 -0.13 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5302 667.0021 693.5471 Red. masses -- 7.1741 4.1585 3.6378 Frc consts -- 1.8386 1.0900 1.0310 IR Inten -- 1.6909 28.8578 34.2850 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 0.03 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.03 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.18 8 7 0.04 -0.03 -0.05 0.02 0.01 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.17 -0.18 11 6 -0.03 0.04 0.04 0.11 -0.12 -0.12 0.03 -0.07 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.03 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.01 0.00 17 6 0.05 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.15 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 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 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.02 27 6 -0.02 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.09 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.02 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.04 -0.02 0.01 31 6 0.01 0.01 0.02 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.50 -0.55 33 1 -0.08 0.13 0.14 0.33 -0.38 -0.46 0.10 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.08 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.01 -0.01 -0.03 -0.01 37 1 0.28 -0.13 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.02 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.09 0.04 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.01 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.04 -0.02 0.02 44 1 0.02 0.02 0.00 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.15 -0.17 -0.06 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.03 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.14 -0.01 0.02 0.03 48 1 0.00 0.05 0.01 0.08 0.13 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.0774 710.7321 721.0164 Red. masses -- 5.6588 5.6308 4.9924 Frc consts -- 1.6340 1.6758 1.5292 IR Inten -- 14.5731 24.4556 12.9288 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.03 -0.03 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 -0.01 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -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 0.01 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 -0.01 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 -0.05 0.17 0.10 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.06 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.07 0.03 -0.06 -0.05 0.02 0.02 0.02 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.04 0.19 0.10 0.23 0.10 0.10 -0.05 -0.07 -0.05 35 1 0.06 -0.03 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.23 -0.36 -0.17 42 1 0.06 0.01 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.10 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.26 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.16 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.16 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.24 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.0693 759.7495 772.8566 Red. masses -- 1.9994 4.8269 5.4797 Frc consts -- 0.6382 1.6416 1.9284 IR Inten -- 12.8056 23.8826 46.2978 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.20 -0.07 -0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.11 -0.03 -0.10 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.03 0.03 0.02 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.08 0.06 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.04 -0.03 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.03 -0.01 -0.03 12 6 0.02 0.00 -0.01 0.33 0.19 -0.03 0.19 -0.04 -0.14 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.08 -0.04 0.00 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.04 0.05 0.03 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.06 -0.02 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.03 0.04 0.02 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.03 -0.04 -0.01 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.01 0.03 -0.02 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.15 0.12 0.10 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.26 0.13 0.06 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.07 -0.02 0.12 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.05 -0.01 0.10 31 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.04 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.15 -0.08 -0.02 -0.10 -0.09 34 1 -0.04 -0.04 -0.03 -0.03 -0.04 -0.02 -0.08 0.06 0.03 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 -0.01 -0.05 -0.01 36 1 0.18 0.78 0.29 0.04 -0.01 0.01 -0.06 -0.29 -0.11 37 1 -0.11 -0.25 -0.03 -0.03 0.06 -0.02 -0.08 -0.09 -0.02 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.08 -0.10 -0.04 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.44 0.06 0.27 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.18 0.10 0.15 43 1 0.02 -0.01 0.00 0.04 -0.02 -0.07 -0.07 0.03 0.20 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.16 -0.07 -0.12 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.13 -0.07 -0.15 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.03 -0.08 -0.07 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.03 0.03 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.04 0.01 0.00 55 56 57 A A A Frequencies -- 773.6116 779.7930 788.8018 Red. masses -- 2.3751 4.7483 3.5211 Frc consts -- 0.8375 1.7012 1.2908 IR Inten -- 47.3626 9.6211 9.9347 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 0.00 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.00 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.02 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.04 -0.01 -0.03 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.13 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.02 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.07 -0.13 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.03 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.06 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.07 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.16 -0.03 -0.08 0.03 0.01 -0.04 23 6 0.06 0.09 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.04 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.06 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.02 0.02 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.05 0.02 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 0.00 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.09 -0.18 -0.05 35 1 -0.01 -0.01 0.02 -0.01 -0.15 0.08 -0.14 0.24 0.07 36 1 0.17 0.75 0.27 -0.13 -0.40 -0.18 -0.11 -0.17 -0.05 37 1 0.19 0.21 0.06 0.18 -0.30 0.08 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.04 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.03 0.03 -0.11 0.01 0.05 -0.03 -0.02 0.02 40 1 0.19 0.26 0.11 0.09 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.08 0.01 0.05 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.03 0.02 0.03 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.01 0.01 0.03 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.03 -0.01 -0.02 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.03 -0.01 -0.03 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 0.00 0.00 0.00 -0.02 -0.11 -0.16 0.10 0.29 0.37 47 1 0.00 0.00 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 0.00 0.00 0.00 -0.03 0.23 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3680 848.7162 856.1597 Red. masses -- 1.4493 1.5436 2.8349 Frc consts -- 0.5831 0.6551 1.2243 IR Inten -- 48.3814 18.2244 20.5114 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.04 -0.09 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.03 0.08 0.13 -0.11 0.21 18 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.05 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.05 0.04 -0.08 23 6 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.11 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.06 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.06 0.11 0.12 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.02 0.05 -0.04 36 1 0.01 0.00 0.00 0.12 -0.03 0.13 0.29 -0.18 0.29 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.05 -0.18 -0.25 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.45 0.03 40 1 0.00 0.00 0.00 -0.11 -0.23 0.00 0.14 0.38 0.13 41 1 0.05 0.09 0.03 0.00 0.01 0.01 0.00 0.04 0.02 42 1 -0.33 -0.57 -0.21 0.00 0.00 0.00 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.01 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 -0.01 -0.01 -0.01 0.00 -0.01 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 -0.01 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 860.4929 868.3818 883.6320 Red. masses -- 1.4391 1.7669 3.9841 Frc consts -- 0.6278 0.7850 1.8328 IR Inten -- 21.0601 30.0955 26.0391 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 0.00 0.01 0.00 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.18 33 1 -0.36 0.60 0.67 0.01 -0.01 -0.01 -0.06 0.15 0.10 34 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.03 0.02 -0.03 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.01 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.12 -0.22 -0.07 -0.01 -0.02 -0.01 39 1 -0.01 -0.05 0.00 -0.32 -0.59 -0.10 0.00 0.00 0.00 40 1 -0.01 -0.04 -0.01 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 0.00 0.00 0.00 0.01 0.01 0.16 -0.03 0.03 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.01 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.16 0.03 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.13 0.17 48 1 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 891.5674 894.2328 923.4973 Red. masses -- 1.3649 1.4045 5.1984 Frc consts -- 0.6393 0.6617 2.6121 IR Inten -- 28.7137 8.2110 5.2457 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.61 0.66 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.19 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.10 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.03 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 0.33 0.17 67 68 69 A A A Frequencies -- 941.7960 947.3795 973.6322 Red. masses -- 1.4778 2.2952 6.5254 Frc consts -- 0.7723 1.2137 3.6446 IR Inten -- 4.3256 23.3721 20.0024 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.05 0.01 0.04 0.01 0.00 -0.01 4 8 0.03 -0.02 0.00 -0.05 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.19 0.36 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.18 -0.05 0.14 12 6 -0.02 0.05 -0.04 0.07 -0.09 0.12 0.01 0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.04 0.07 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.04 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 27 6 0.02 0.01 0.06 0.01 0.08 -0.11 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.06 -0.06 -0.08 -0.01 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.03 0.10 0.02 0.06 0.02 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.04 -0.02 -0.03 -0.09 0.03 -0.35 -0.27 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.17 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.03 0.02 35 1 0.01 0.00 -0.02 0.03 0.04 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.09 -0.16 0.01 -0.09 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.31 0.53 0.14 0.17 0.30 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.13 -0.05 -0.37 -0.30 -0.06 -0.03 0.05 44 1 -0.09 0.06 0.17 0.23 -0.07 -0.36 0.02 0.05 0.07 45 1 0.16 -0.09 -0.06 -0.32 0.25 0.17 0.01 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 47 1 0.00 0.03 0.03 0.01 -0.03 -0.01 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.9061 979.7687 990.6988 Red. masses -- 1.3554 3.4037 1.3259 Frc consts -- 0.7652 1.9251 0.7667 IR Inten -- 0.1674 5.9041 0.3446 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 7 7 0.00 -0.01 0.00 -0.01 -0.05 0.04 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 0.06 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.02 0.02 0.01 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.04 0.14 0.19 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.04 -0.16 -0.14 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.06 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.03 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 -0.10 0.05 0.00 0.01 0.00 0.00 35 1 0.02 0.04 0.05 0.12 0.31 0.35 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.09 -0.18 0.00 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.10 0.17 0.08 0.01 0.01 0.00 39 1 -0.01 -0.02 -0.01 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.02 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.02 -0.02 0.00 -0.18 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.01 -0.01 -0.18 -0.09 0.00 -0.01 0.00 46 1 0.01 0.00 0.01 0.05 0.01 0.03 0.00 0.00 0.00 47 1 0.01 -0.04 -0.02 0.07 -0.35 -0.18 0.00 0.00 0.00 48 1 0.01 -0.04 -0.02 0.11 -0.27 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.5027 1023.9012 1032.8472 Red. masses -- 2.8118 2.1010 2.9567 Frc consts -- 1.6950 1.2977 1.8583 IR Inten -- 19.9402 10.2691 9.1587 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.05 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.02 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.09 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.09 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 -0.13 0.11 0.02 0.09 -0.07 0.00 -0.05 0.04 33 1 0.01 -0.04 0.04 0.02 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.13 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.19 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.03 0.08 -0.01 0.01 0.00 43 1 -0.12 -0.06 0.21 0.08 0.00 -0.18 0.01 0.00 0.00 44 1 0.13 -0.02 -0.19 -0.14 -0.17 0.00 0.03 0.04 0.02 45 1 -0.27 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.17 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.13 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.0620 1061.9735 1078.2158 Red. masses -- 3.3729 2.5032 2.4643 Frc consts -- 2.1414 1.6633 1.6880 IR Inten -- 86.9527 47.9821 82.0751 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.03 0.16 0.00 -0.13 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.09 -0.05 14 6 -0.01 -0.03 -0.03 0.02 0.02 0.05 0.01 0.07 0.02 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 -0.01 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.03 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.03 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.02 0.23 -0.19 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.12 0.30 -0.21 0.05 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 -0.01 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.13 0.17 0.18 -0.26 36 1 0.00 0.01 -0.01 0.19 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.03 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.08 -0.04 0.03 -0.07 0.04 -0.05 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.07 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.05 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.15 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.23 -0.22 0.16 0.09 -0.09 0.03 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.09 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.21 0.30 -0.02 0.02 -0.04 48 1 0.09 0.31 0.16 -0.08 -0.39 -0.20 -0.04 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6312 1116.5561 1130.4242 Red. masses -- 2.8815 2.0269 1.8496 Frc consts -- 2.0716 1.4888 1.3925 IR Inten -- 53.2768 12.9150 4.1163 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.01 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.18 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.17 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.06 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 -0.01 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.01 0.14 -0.22 -0.12 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -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 -0.13 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.03 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.11 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.03 41 1 -0.04 0.03 -0.10 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.49 -0.27 -0.02 0.42 -0.24 -0.02 0.45 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.19 0.02 0.26 44 1 -0.04 -0.03 -0.03 0.10 0.12 0.01 0.14 0.14 0.00 45 1 -0.04 -0.02 0.03 -0.12 -0.03 0.02 -0.18 -0.12 -0.04 46 1 -0.05 0.16 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.07 0.10 0.25 -0.09 0.04 -0.18 0.02 0.01 0.10 48 1 0.00 -0.33 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.08 82 83 84 A A A Frequencies -- 1145.9583 1152.4068 1171.0053 Red. masses -- 1.3931 1.6476 1.9787 Frc consts -- 1.0779 1.2892 1.5986 IR Inten -- 14.5730 82.6877 36.0660 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.04 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.08 0.08 8 7 0.00 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.12 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.02 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.04 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.06 -0.03 0.00 0.50 -0.46 33 1 -0.01 -0.01 0.01 -0.06 -0.12 0.08 0.52 0.38 -0.06 34 1 0.03 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.00 0.02 -0.07 -0.06 -0.02 0.06 -0.04 -0.01 0.06 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.26 0.00 0.42 0.03 0.00 -0.04 42 1 -0.04 0.02 0.00 0.28 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.51 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.04 0.06 0.05 -0.01 45 1 0.02 0.02 0.01 0.22 0.22 0.07 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.03 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.5898 1204.8146 1207.0487 Red. masses -- 2.6668 1.3721 1.9091 Frc consts -- 2.1862 1.1735 1.6388 IR Inten -- 29.1194 24.6885 135.6048 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 0.00 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.08 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.04 32 1 0.02 -0.05 0.07 0.00 -0.01 0.00 -0.03 -0.06 0.03 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.17 0.08 -0.01 0.01 -0.01 0.00 0.13 -0.05 -0.01 35 1 -0.26 -0.06 0.39 0.02 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.49 -0.02 0.02 -0.07 40 1 -0.05 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 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 0.13 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.14 44 1 -0.11 -0.11 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.14 0.10 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.04 0.29 0.22 0.00 0.00 0.00 0.00 0.03 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.7138 1231.2933 1236.7566 Red. masses -- 2.2624 2.5736 2.0550 Frc consts -- 2.0059 2.2989 1.8520 IR Inten -- 38.9972 18.7140 5.7402 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.02 0.01 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 -0.01 0.01 -0.01 6 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.01 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.02 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.07 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.02 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.10 0.07 0.07 0.19 -0.13 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.21 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.12 -0.04 0.00 -0.27 0.12 0.02 -0.10 0.05 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.01 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.10 0.24 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.05 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.16 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.05 -0.05 0.03 0.01 0.00 0.01 -0.03 42 1 0.12 -0.05 -0.04 -0.19 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.06 0.18 0.14 -0.07 -0.25 -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 -0.02 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.8919 1266.0788 1295.9383 Red. masses -- 1.7999 1.5753 6.2306 Frc consts -- 1.6408 1.4878 6.1652 IR Inten -- 21.1475 49.9622 20.5199 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.08 -0.03 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.05 0.03 -0.03 0.01 -0.02 -0.04 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.02 0.05 -0.06 0.00 -0.02 0.01 -0.01 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.08 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.06 -0.04 0.01 -0.10 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.16 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.12 -0.03 -0.11 30 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.15 0.51 -0.38 0.02 0.03 -0.02 0.03 0.05 -0.03 33 1 -0.50 -0.43 0.12 -0.03 -0.04 0.03 -0.03 -0.02 0.02 34 1 0.08 -0.04 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.00 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.25 -0.01 0.44 0.15 -0.04 -0.13 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.37 0.26 -0.11 43 1 0.01 0.00 -0.02 0.29 0.04 -0.59 -0.28 0.13 0.10 44 1 -0.01 0.06 0.05 0.01 -0.04 -0.04 0.05 0.04 0.00 45 1 -0.10 -0.17 -0.05 0.00 0.11 0.04 -0.05 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.01 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1313.9381 1314.4516 1327.9901 Red. masses -- 3.4508 3.0219 1.4286 Frc consts -- 3.5101 3.0762 1.4844 IR Inten -- 21.0520 43.5858 15.3805 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.01 -0.02 6 7 -0.04 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.02 0.03 -0.04 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.03 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.01 0.04 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.02 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 18 6 -0.07 -0.07 0.24 0.02 0.02 -0.06 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.05 -0.02 -0.03 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.03 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 23 6 -0.03 0.01 0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.12 0.16 -0.08 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.12 0.07 0.02 0.06 -0.03 -0.01 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.06 0.10 0.03 0.42 0.71 0.27 36 1 0.12 -0.01 -0.05 -0.04 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.39 0.02 -0.03 0.10 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.04 0.03 -0.07 -0.01 0.01 -0.03 40 1 0.52 -0.24 0.03 -0.13 0.06 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.02 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.07 0.09 0.04 0.20 0.22 0.08 0.10 0.13 0.08 45 1 0.01 0.02 0.00 -0.04 -0.03 -0.02 -0.01 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1338.0097 1346.5324 1353.8203 Red. masses -- 2.2033 3.5927 3.9316 Frc consts -- 2.3240 3.8380 4.2456 IR Inten -- 4.4512 0.2402 2.7620 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.14 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.04 0.01 -0.04 7 7 0.00 0.00 0.00 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.12 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 -0.16 0.04 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.11 -0.07 -0.01 0.15 28 6 0.00 0.00 0.00 0.05 -0.06 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.10 0.06 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.07 -0.01 0.14 31 6 0.00 0.00 0.00 0.06 -0.08 0.12 -0.07 0.09 -0.15 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.16 0.07 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.24 0.11 0.00 35 1 -0.01 0.01 0.03 0.01 -0.01 -0.08 0.07 0.25 0.38 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 -0.12 0.38 0.03 -0.02 0.09 -0.01 0.01 -0.04 38 1 0.45 -0.22 0.03 0.08 -0.04 0.02 -0.04 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.01 -0.01 0.03 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.02 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.12 -0.06 -0.03 -0.06 0.03 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.44 -0.11 -0.27 -0.34 -0.10 45 1 0.00 0.00 0.00 0.32 0.29 0.12 0.25 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.05 -0.09 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.2010 1380.9176 1385.7996 Red. masses -- 2.8375 1.6668 1.3597 Frc consts -- 3.0840 1.8728 1.5385 IR Inten -- 3.6215 26.1768 10.6239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.05 0.02 -0.06 -0.11 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.02 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.21 -0.08 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.04 0.78 -0.20 -0.19 0.18 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.02 0.00 0.00 37 1 0.11 -0.11 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.12 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.02 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.04 0.06 0.04 -0.07 -0.14 -0.13 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.06 -0.24 -0.08 0.22 0.57 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.12 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.3879 1413.7749 1439.9601 Red. masses -- 3.3792 1.2195 2.3621 Frc consts -- 3.9212 1.4361 2.8856 IR Inten -- 31.2973 5.8648 14.1844 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.04 0.09 -0.11 0.00 -0.01 0.01 0.03 0.03 -0.01 6 7 0.12 0.11 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.14 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.22 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.14 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.05 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.25 -0.25 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.19 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 0.00 0.01 0.00 0.00 0.61 -0.29 -0.01 35 1 -0.01 -0.03 -0.04 0.04 0.03 -0.07 0.20 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 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 -0.08 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.03 0.07 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.29 0.20 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.22 0.31 0.18 -0.04 -0.07 -0.04 -0.03 -0.11 -0.15 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.09 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 0.00 -0.10 -0.03 0.00 -0.52 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.1324 1466.2788 1487.8284 Red. masses -- 3.0966 2.1916 2.1638 Frc consts -- 3.8366 2.7762 2.8221 IR Inten -- 27.2791 91.0062 119.3589 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.03 -0.01 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.06 -0.14 0.09 6 7 0.00 0.00 0.00 -0.02 -0.04 0.03 0.03 0.06 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.05 0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 0.01 0.09 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.02 -0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 0.01 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.04 -0.10 -0.01 0.00 0.02 -0.02 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.09 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.13 -0.08 0.10 -0.01 0.01 -0.01 -0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.01 0.03 -0.08 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.02 0.00 0.06 -0.03 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.10 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.05 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.09 0.02 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.01 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.01 -0.02 37 1 -0.04 0.10 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.04 0.07 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.30 0.23 -0.40 -0.22 -0.23 0.16 45 1 0.01 0.00 0.00 0.31 -0.18 0.05 0.07 0.45 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.13 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.04 -0.10 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.18 0.01 0.00 109 110 111 A A A Frequencies -- 1494.6628 1499.7863 1503.9771 Red. masses -- 1.3672 1.0765 1.0821 Frc consts -- 1.7995 1.4267 1.4422 IR Inten -- 5.4375 2.4247 30.0617 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 7 0.05 0.07 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.12 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.09 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.12 -0.07 -0.01 -0.07 0.03 0.00 0.08 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.08 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 38 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.26 -0.17 0.55 0.04 0.04 -0.04 -0.02 -0.02 0.01 45 1 -0.68 0.17 -0.04 0.03 -0.05 -0.01 0.00 0.04 0.01 46 1 0.02 0.03 0.01 0.32 0.39 -0.08 0.18 0.13 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.46 -0.09 0.19 0.35 48 1 -0.04 -0.02 0.00 -0.28 -0.38 -0.08 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1513.0829 1525.0164 1545.3771 Red. masses -- 3.2626 3.2535 6.2716 Frc consts -- 4.4009 4.4580 8.8247 IR Inten -- 2.4966 296.5729 51.5729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.04 0.06 0.00 0.00 0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 0.00 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.14 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.07 0.00 0.07 -0.03 0.01 -0.09 0.06 0.00 35 1 0.00 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.34 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.03 0.09 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.01 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.01 42 1 0.01 -0.01 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.04 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.09 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.13 -0.20 -0.02 -0.02 0.02 -0.06 -0.05 0.15 47 1 -0.12 0.15 -0.08 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.07 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.1052 1565.1100 1605.3352 Red. masses -- 3.8075 3.7355 6.8836 Frc consts -- 5.4531 5.3913 10.4520 IR Inten -- 83.4989 16.0580 0.3036 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.24 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.16 0.04 0.01 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.27 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.20 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.06 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.45 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.38 0.20 -0.12 0.26 -0.16 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.00 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.0952 1658.7551 1671.4210 Red. masses -- 7.2371 5.7154 7.9336 Frc consts -- 11.5258 9.2653 13.0585 IR Inten -- 15.0284 135.8631 3.1413 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.11 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.07 -0.12 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.04 -0.14 0.33 29 6 0.38 -0.21 -0.02 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.06 0.04 -0.19 43 1 -0.06 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2336.2861 3064.5831 3109.1011 Red. masses -- 12.6839 1.0345 1.0830 Frc consts -- 40.7901 5.7240 6.1679 IR Inten -- 223.2800 27.6423 0.9650 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.51 0.33 -0.12 -0.07 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3113.8829 3140.0322 3152.5601 Red. masses -- 1.0608 1.1031 1.1034 Frc consts -- 6.0601 6.4080 6.4614 IR Inten -- 17.6045 33.6031 23.8820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.07 0.04 -0.05 -0.06 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.20 -0.15 0.06 -0.05 0.04 -0.01 0.13 -0.10 0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.51 -0.39 0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.22 -0.66 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.03 -0.01 -0.19 0.15 -0.05 0.63 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.62 -0.41 0.13 0.14 0.10 -0.04 48 1 0.00 0.00 -0.02 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3173.0059 3208.9818 3215.3943 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5706 6.6048 6.6392 IR Inten -- 4.3740 7.7349 3.8786 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.72 -0.31 -0.33 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.51 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.03 -0.03 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.02 0.39 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.55 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.21 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3222.5021 3224.4032 3233.1410 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6653 6.7108 6.7385 IR Inten -- 2.9148 8.7811 2.5372 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.44 0.19 0.20 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.83 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.14 40 1 0.00 0.00 0.00 -0.02 -0.01 0.09 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.59 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.56 0.44 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3234.2192 3253.4896 3263.7424 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7576 6.8046 6.8811 IR Inten -- 0.9448 7.2631 8.5722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.06 0.44 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 0.10 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.71 -0.56 0.41 0.00 0.00 0.00 42 1 -0.08 -0.22 0.74 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.45 -0.35 0.24 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3277.7467 3283.1125 3570.0932 Red. masses -- 1.0997 1.0950 1.0672 Frc consts -- 6.9608 6.9541 8.0141 IR Inten -- 0.2008 7.7166 728.1769 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.62 -0.37 0.67 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.46 0.87 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7954.77288******************** X 0.07844 0.96587 -0.24686 Y -0.51459 0.25131 0.81978 Z 0.85384 0.06273 0.51674 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01089 0.00342 0.00311 Rotational constants (GHZ): 0.22688 0.07121 0.06481 Zero-point vibrational energy 939270.7 (Joules/Mol) 224.49108 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.69 29.74 34.46 46.94 51.62 (Kelvin) 63.95 87.15 100.25 111.40 133.76 154.74 203.96 218.81 229.67 250.16 270.79 291.66 319.27 323.72 363.36 393.17 409.98 415.57 424.73 454.88 491.68 543.37 560.31 570.54 581.40 588.89 630.26 667.83 681.06 691.22 771.11 779.84 817.78 818.26 819.90 837.68 860.85 900.56 915.56 930.11 948.92 959.67 997.86 1007.25 1022.58 1037.38 1059.04 1093.11 1111.97 1113.05 1121.95 1134.91 1188.96 1221.11 1231.82 1238.06 1249.41 1271.35 1282.76 1286.60 1328.71 1355.03 1363.07 1400.84 1408.43 1409.67 1425.39 1455.32 1473.16 1486.03 1493.54 1527.94 1551.31 1589.32 1606.47 1626.43 1648.78 1658.05 1684.81 1697.16 1733.46 1736.67 1764.97 1771.55 1779.41 1789.68 1821.60 1864.56 1890.46 1891.20 1910.68 1925.10 1937.36 1947.84 1954.15 1986.83 1993.85 2019.16 2034.10 2071.78 2086.41 2109.65 2140.65 2150.48 2157.86 2163.88 2176.99 2194.16 2223.45 2243.20 2251.84 2309.72 2365.48 2386.58 2404.80 3361.39 4409.25 4473.30 4480.18 4517.80 4535.83 4565.24 4617.00 4626.23 4636.46 4639.19 4651.76 4653.31 4681.04 4695.79 4715.94 4723.66 5136.56 Zero-point correction= 0.357749 (Hartree/Particle) Thermal correction to Energy= 0.384345 Thermal correction to Enthalpy= 0.385289 Thermal correction to Gibbs Free Energy= 0.297102 Sum of electronic and zero-point Energies= -1795.086342 Sum of electronic and thermal Energies= -1795.059746 Sum of electronic and thermal Enthalpies= -1795.058802 Sum of electronic and thermal Free Energies= -1795.146989 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.180 101.902 185.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.971 Vibrational 239.403 95.940 104.519 Vibration 1 0.593 1.987 7.600 Vibration 2 0.593 1.986 6.569 Vibration 3 0.593 1.985 6.277 Vibration 4 0.594 1.983 5.663 Vibration 5 0.594 1.982 5.474 Vibration 6 0.595 1.980 5.050 Vibration 7 0.597 1.973 4.439 Vibration 8 0.598 1.969 4.162 Vibration 9 0.599 1.964 3.955 Vibration 10 0.602 1.954 3.597 Vibration 11 0.606 1.943 3.313 Vibration 12 0.615 1.911 2.780 Vibration 13 0.619 1.900 2.646 Vibration 14 0.621 1.892 2.554 Vibration 15 0.627 1.875 2.393 Vibration 16 0.633 1.856 2.245 Vibration 17 0.639 1.836 2.108 Vibration 18 0.648 1.808 1.944 Vibration 19 0.650 1.803 1.918 Vibration 20 0.664 1.758 1.713 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.702 1.504 Vibration 23 0.685 1.694 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.330 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.002 Vibration 29 0.763 1.478 0.975 Vibration 30 0.769 1.461 0.948 Vibration 31 0.774 1.450 0.929 Vibration 32 0.798 1.387 0.833 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.309 0.728 Vibration 35 0.837 1.293 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.507 Vibration 39 0.925 1.099 0.507 Vibration 40 0.926 1.096 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.220262-136 -136.657060 -314.664508 Total V=0 0.786772D+28 27.895849 64.232565 Vib (Bot) 0.228623-152 -152.640881 -351.468617 Vib (Bot) 1 0.168473D+02 1.226530 2.824189 Vib (Bot) 2 0.100200D+02 1.000868 2.304583 Vib (Bot) 3 0.864829D+01 0.936930 2.157361 Vib (Bot) 4 0.634473D+01 0.802413 1.847625 Vib (Bot) 5 0.576813D+01 0.761035 1.752349 Vib (Bot) 6 0.465322D+01 0.667754 1.537561 Vib (Bot) 7 0.340915D+01 0.532646 1.226462 Vib (Bot) 8 0.296016D+01 0.471314 1.085242 Vib (Bot) 9 0.266098D+01 0.425042 0.978695 Vib (Bot) 10 0.221049D+01 0.344488 0.793214 Vib (Bot) 11 0.190532D+01 0.279968 0.644650 Vib (Bot) 12 0.143369D+01 0.156456 0.360254 Vib (Bot) 13 0.133246D+01 0.124655 0.287030 Vib (Bot) 14 0.126663D+01 0.102649 0.236358 Vib (Bot) 15 0.115759D+01 0.063553 0.146337 Vib (Bot) 16 0.106409D+01 0.026979 0.062121 Vib (Bot) 17 0.982605D+00 -0.007621 -0.017548 Vib (Bot) 18 0.890681D+00 -0.050278 -0.115769 Vib (Bot) 19 0.877269D+00 -0.056867 -0.130941 Vib (Bot) 20 0.771865D+00 -0.112459 -0.258946 Vib (Bot) 21 0.706041D+00 -0.151170 -0.348082 Vib (Bot) 22 0.672951D+00 -0.172016 -0.396082 Vib (Bot) 23 0.662495D+00 -0.178817 -0.411742 Vib (Bot) 24 0.645959D+00 -0.189795 -0.437020 Vib (Bot) 25 0.595948D+00 -0.224791 -0.517601 Vib (Bot) 26 0.542767D+00 -0.265387 -0.611076 Vib (Bot) 27 0.479531D+00 -0.319183 -0.734947 Vib (Bot) 28 0.461190D+00 -0.336120 -0.773944 Vib (Bot) 29 0.450610D+00 -0.346199 -0.797152 Vib (Bot) 30 0.439753D+00 -0.356791 -0.821542 Vib (Bot) 31 0.432486D+00 -0.364028 -0.838205 Vib (Bot) 32 0.395249D+00 -0.403130 -0.928240 Vib (Bot) 33 0.365170D+00 -0.437505 -1.007392 Vib (Bot) 34 0.355323D+00 -0.449376 -1.034727 Vib (Bot) 35 0.348000D+00 -0.458421 -1.055553 Vib (Bot) 36 0.296750D+00 -0.527610 -1.214866 Vib (Bot) 37 0.291749D+00 -0.534991 -1.231862 Vib (Bot) 38 0.271208D+00 -0.566698 -1.304870 Vib (Bot) 39 0.270957D+00 -0.567099 -1.305795 Vib (Bot) 40 0.270111D+00 -0.568457 -1.308921 Vib (Bot) 41 0.261144D+00 -0.583119 -1.342682 Vib (Bot) 42 0.249997D+00 -0.602065 -1.386307 Vib (V=0) 0.816634D+12 11.912027 27.428457 Vib (V=0) 1 0.173547D+02 1.239417 2.853863 Vib (V=0) 2 0.105325D+02 1.022530 2.354463 Vib (V=0) 3 0.916273D+01 0.962025 2.215144 Vib (V=0) 4 0.686440D+01 0.836603 1.926349 Vib (V=0) 5 0.628976D+01 0.798634 1.838924 Vib (V=0) 6 0.518001D+01 0.714331 1.644807 Vib (V=0) 7 0.394562D+01 0.596115 1.372606 Vib (V=0) 8 0.350209D+01 0.544327 1.253359 Vib (V=0) 9 0.320755D+01 0.506173 1.165507 Vib (V=0) 10 0.276633D+01 0.441904 1.017523 Vib (V=0) 11 0.246983D+01 0.392668 0.904151 Vib (V=0) 12 0.201838D+01 0.305003 0.702295 Vib (V=0) 13 0.192319D+01 0.284021 0.653984 Vib (V=0) 14 0.186174D+01 0.269920 0.621514 Vib (V=0) 15 0.176095D+01 0.245748 0.565856 Vib (V=0) 16 0.167571D+01 0.224198 0.516236 Vib (V=0) 17 0.160250D+01 0.204799 0.471567 Vib (V=0) 18 0.152143D+01 0.182251 0.419648 Vib (V=0) 19 0.150975D+01 0.178906 0.411946 Vib (V=0) 20 0.141966D+01 0.152184 0.350418 Vib (V=0) 21 0.136516D+01 0.135182 0.311268 Vib (V=0) 22 0.133837D+01 0.126576 0.291452 Vib (V=0) 23 0.133000D+01 0.123852 0.285179 Vib (V=0) 24 0.131686D+01 0.119540 0.275251 Vib (V=0) 25 0.127792D+01 0.106503 0.245231 Vib (V=0) 26 0.123797D+01 0.092709 0.213471 Vib (V=0) 27 0.119278D+01 0.076562 0.176290 Vib (V=0) 28 0.118022D+01 0.071962 0.165699 Vib (V=0) 29 0.117309D+01 0.069331 0.159641 Vib (V=0) 30 0.116587D+01 0.066650 0.153467 Vib (V=0) 31 0.116109D+01 0.064867 0.149362 Vib (V=0) 32 0.113736D+01 0.055896 0.128705 Vib (V=0) 33 0.111915D+01 0.048889 0.112571 Vib (V=0) 34 0.111340D+01 0.046650 0.107415 Vib (V=0) 35 0.110918D+01 0.045003 0.103624 Vib (V=0) 36 0.108143D+01 0.033998 0.078284 Vib (V=0) 37 0.107889D+01 0.032978 0.075936 Vib (V=0) 38 0.106882D+01 0.028904 0.066553 Vib (V=0) 39 0.106870D+01 0.028855 0.066441 Vib (V=0) 40 0.106830D+01 0.028692 0.066065 Vib (V=0) 41 0.106409D+01 0.026978 0.062119 Vib (V=0) 42 0.105902D+01 0.024902 0.057340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268211D+08 7.428477 17.104700 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 0.000002273 0.000001504 2 9 0.000000420 0.000002149 0.000001474 3 9 -0.000002065 -0.000000664 -0.000000858 4 8 -0.000000559 -0.000000423 -0.000000371 5 7 0.000001884 -0.000000525 0.000000080 6 7 0.000001980 -0.000001396 -0.000000560 7 7 0.000002740 -0.000001551 -0.000000492 8 7 -0.000000362 0.000000452 0.000000181 9 7 -0.000000070 -0.000003583 -0.000002298 10 6 0.000002555 -0.000002086 -0.000000735 11 6 0.000002165 -0.000000712 0.000000058 12 6 0.000001308 0.000000404 0.000000509 13 6 -0.000000113 0.000000476 0.000000276 14 6 -0.000000659 0.000001412 0.000000801 15 6 -0.000002014 0.000001577 0.000000602 16 6 -0.000000305 0.000001290 0.000000760 17 6 0.000000314 0.000001479 0.000001010 18 6 0.000000005 0.000000531 0.000000387 19 6 -0.000000221 -0.000002780 -0.000001999 20 6 -0.000000010 -0.000000334 -0.000000234 21 6 0.000000604 -0.000000384 -0.000000091 22 6 0.000000656 -0.000001231 -0.000000690 23 6 -0.000000019 -0.000002040 -0.000001277 24 6 -0.000000669 -0.000002009 -0.000001328 25 6 -0.000000597 -0.000001186 -0.000000869 26 6 -0.000000476 0.000000610 0.000000284 27 6 -0.000001141 -0.000000085 -0.000000285 28 6 -0.000001430 0.000000021 -0.000000271 29 6 -0.000001155 0.000000848 0.000000306 30 6 -0.000000529 0.000001565 0.000000901 31 6 -0.000000181 0.000001421 0.000000889 32 1 0.000002840 -0.000002826 -0.000001240 33 1 0.000002194 -0.000000012 0.000000441 34 1 -0.000000460 -0.000000412 -0.000000387 35 1 -0.000000298 0.000002095 0.000001289 36 1 0.000000605 0.000001742 0.000001261 37 1 0.000001075 0.000000253 0.000000384 38 1 0.000001022 -0.000001204 -0.000000586 39 1 -0.000001146 -0.000002623 -0.000001937 40 1 -0.000001091 -0.000001151 -0.000000982 41 1 -0.000001370 -0.000000738 -0.000000767 42 1 -0.000001420 0.000000921 0.000000294 43 1 -0.000000268 0.000002214 0.000001373 44 1 0.000001612 0.000001039 0.000001007 45 1 0.000001516 0.000000308 0.000000515 46 1 -0.000002403 0.000000901 0.000000080 47 1 -0.000002375 0.000002219 0.000000941 48 1 -0.000002297 0.000001754 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001284 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 0.000000169 RMS 0.000000018 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 --- 0.00077 0.00206 0.00227 0.00333 0.00434 Eigenvalues --- 0.00739 0.00853 0.00994 0.01439 0.01554 Eigenvalues --- 0.01573 0.01639 0.01715 0.01748 0.01835 Eigenvalues --- 0.01880 0.02004 0.02179 0.02218 0.02304 Eigenvalues --- 0.02356 0.02376 0.02403 0.02521 0.02535 Eigenvalues --- 0.02693 0.02725 0.02860 0.02877 0.03236 Eigenvalues --- 0.03648 0.03691 0.03791 0.04323 0.04393 Eigenvalues --- 0.04629 0.04641 0.04785 0.04884 0.05154 Eigenvalues --- 0.05360 0.05801 0.06318 0.06602 0.07265 Eigenvalues --- 0.07679 0.07937 0.08039 0.08404 0.09558 Eigenvalues --- 0.10328 0.10665 0.11222 0.11415 0.11558 Eigenvalues --- 0.11696 0.11885 0.12036 0.12060 0.12252 Eigenvalues --- 0.12868 0.13812 0.14803 0.15501 0.15734 Eigenvalues --- 0.16303 0.17366 0.17461 0.17728 0.17976 Eigenvalues --- 0.18344 0.18817 0.19157 0.19165 0.19415 Eigenvalues --- 0.19560 0.19826 0.19923 0.20956 0.21544 Eigenvalues --- 0.22062 0.22484 0.22719 0.23450 0.23662 Eigenvalues --- 0.25184 0.26228 0.26302 0.27205 0.27750 Eigenvalues --- 0.29090 0.29432 0.30047 0.30572 0.33482 Eigenvalues --- 0.33740 0.34017 0.34244 0.34433 0.34470 Eigenvalues --- 0.34825 0.35052 0.35142 0.35518 0.36022 Eigenvalues --- 0.36388 0.36610 0.36616 0.36818 0.36832 Eigenvalues --- 0.37194 0.37247 0.37571 0.37674 0.37882 Eigenvalues --- 0.38073 0.38300 0.40054 0.40962 0.41723 Eigenvalues --- 0.42354 0.42867 0.43274 0.44905 0.45844 Eigenvalues --- 0.46411 0.46627 0.47114 0.47170 0.47809 Eigenvalues --- 0.48230 0.49411 0.51399 0.51804 0.52541 Eigenvalues --- 0.56697 0.60093 1.23519 Angle between quadratic step and forces= 78.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001129 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 3.31188 0.00000 0.00000 0.00000 0.00000 3.31188 R2 3.26277 0.00000 0.00000 0.00000 0.00000 3.26277 R3 2.57734 0.00000 0.00000 0.00000 0.00000 2.57734 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67224 0.00000 0.00000 0.00000 0.00000 2.67224 R6 1.84923 0.00000 0.00000 0.00000 0.00000 1.84923 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 0.00000 0.00000 2.74889 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50398 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50560 0.00000 0.00000 0.00000 0.00000 2.50560 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70580 0.00000 0.00000 0.00000 0.00000 2.70580 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A5 2.26022 0.00000 0.00000 0.00000 0.00000 2.26022 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A17 1.85837 0.00000 0.00000 0.00000 0.00000 1.85837 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A21 1.91636 0.00000 0.00000 0.00000 0.00000 1.91636 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87041 0.00000 0.00000 0.00000 0.00000 1.87041 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95020 0.00000 0.00000 0.00000 0.00000 1.95020 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14067 0.00000 0.00000 0.00000 0.00000 2.14067 A41 2.16193 0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A44 2.24816 0.00000 0.00000 0.00000 0.00000 2.24816 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09820 A56 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09061 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A62 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 8 hours 52 minutes 31.4 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:08:39 2023.