Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_opt_n-hexane.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-11986.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= 12001. 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-hexane) ---------------------------------------------------------------------- 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=142,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00531 SCF Done: E(RB3LYP) = -1795.43243935 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93880 -24.72787 -24.71212 -19.15478 -14.42307 Alpha occ. eigenvalues -- -14.36401 -14.35616 -14.34038 -14.32400 -10.28791 Alpha occ. eigenvalues -- -10.28263 -10.28072 -10.28021 -10.25284 -10.25281 Alpha occ. eigenvalues -- -10.24339 -10.24262 -10.24180 -10.23493 -10.23096 Alpha occ. eigenvalues -- -10.23044 -10.22906 -10.22424 -10.22210 -10.22077 Alpha occ. eigenvalues -- -10.21686 -10.21680 -10.21383 -10.21272 -10.20830 Alpha occ. eigenvalues -- -10.19287 -8.00006 -5.96388 -5.96026 -5.95739 Alpha occ. eigenvalues -- -1.23471 -1.22436 -1.07622 -1.04015 -0.99085 Alpha occ. eigenvalues -- -0.91175 -0.90432 -0.88377 -0.88271 -0.84477 Alpha occ. eigenvalues -- -0.83067 -0.82258 -0.80535 -0.78302 -0.77263 Alpha occ. eigenvalues -- -0.76201 -0.74449 -0.73877 -0.67983 -0.66742 Alpha occ. eigenvalues -- -0.65327 -0.63849 -0.63413 -0.62321 -0.61051 Alpha occ. eigenvalues -- -0.60070 -0.59523 -0.56785 -0.56598 -0.54942 Alpha occ. eigenvalues -- -0.54094 -0.53900 -0.52841 -0.51919 -0.50333 Alpha occ. eigenvalues -- -0.49462 -0.48603 -0.48262 -0.47631 -0.46747 Alpha occ. eigenvalues -- -0.46639 -0.46386 -0.45569 -0.44831 -0.44514 Alpha occ. eigenvalues -- -0.44342 -0.44020 -0.43384 -0.43162 -0.42862 Alpha occ. eigenvalues -- -0.41843 -0.41540 -0.40662 -0.40495 -0.39041 Alpha occ. eigenvalues -- -0.38815 -0.38573 -0.38326 -0.37710 -0.37172 Alpha occ. eigenvalues -- -0.36417 -0.36139 -0.35458 -0.35383 -0.34692 Alpha occ. eigenvalues -- -0.33476 -0.32848 -0.31011 -0.30447 -0.29341 Alpha occ. eigenvalues -- -0.28919 -0.28716 -0.27746 -0.27686 -0.27091 Alpha occ. eigenvalues -- -0.25994 -0.24908 -0.24009 Alpha virt. eigenvalues -- -0.07171 -0.04373 -0.02889 -0.02343 -0.00929 Alpha virt. eigenvalues -- -0.00417 0.00708 0.02532 0.03157 0.05465 Alpha virt. eigenvalues -- 0.06692 0.07468 0.08718 0.09434 0.09702 Alpha virt. eigenvalues -- 0.10693 0.11245 0.12026 0.12450 0.12861 Alpha virt. eigenvalues -- 0.13891 0.13935 0.14402 0.14717 0.15495 Alpha virt. eigenvalues -- 0.15836 0.16021 0.16499 0.16648 0.16988 Alpha virt. eigenvalues -- 0.17271 0.18146 0.18540 0.19471 0.20142 Alpha virt. eigenvalues -- 0.21248 0.21672 0.21964 0.22330 0.23516 Alpha virt. eigenvalues -- 0.24325 0.24689 0.25359 0.25736 0.26657 Alpha virt. eigenvalues -- 0.27699 0.28903 0.29151 0.30313 0.31166 Alpha virt. eigenvalues -- 0.31583 0.32308 0.32781 0.33647 0.35095 Alpha virt. eigenvalues -- 0.35524 0.37095 0.37604 0.38772 0.39491 Alpha virt. eigenvalues -- 0.41956 0.42157 0.42932 0.45854 0.46508 Alpha virt. eigenvalues -- 0.47412 0.48065 0.48687 0.49348 0.49978 Alpha virt. eigenvalues -- 0.50470 0.51316 0.51754 0.52090 0.52406 Alpha virt. eigenvalues -- 0.53338 0.53403 0.53696 0.54504 0.54768 Alpha virt. eigenvalues -- 0.55234 0.55798 0.56252 0.56706 0.57074 Alpha virt. eigenvalues -- 0.57161 0.57673 0.57709 0.58305 0.58531 Alpha virt. eigenvalues -- 0.59130 0.59419 0.59528 0.60621 0.61010 Alpha virt. eigenvalues -- 0.62123 0.62188 0.63506 0.63845 0.64203 Alpha virt. eigenvalues -- 0.64485 0.65145 0.65910 0.66455 0.66707 Alpha virt. eigenvalues -- 0.68464 0.69137 0.69465 0.70114 0.71215 Alpha virt. eigenvalues -- 0.71655 0.72290 0.72832 0.73834 0.75198 Alpha virt. eigenvalues -- 0.75497 0.75930 0.76705 0.76993 0.77325 Alpha virt. eigenvalues -- 0.77850 0.78132 0.78810 0.79418 0.80210 Alpha virt. eigenvalues -- 0.80315 0.80693 0.81071 0.81686 0.82214 Alpha virt. eigenvalues -- 0.82679 0.83268 0.83488 0.83936 0.84650 Alpha virt. eigenvalues -- 0.85166 0.85987 0.86403 0.86682 0.87100 Alpha virt. eigenvalues -- 0.87357 0.87760 0.88422 0.89199 0.90248 Alpha virt. eigenvalues -- 0.90814 0.91008 0.92281 0.92607 0.92985 Alpha virt. eigenvalues -- 0.93984 0.94748 0.95070 0.96393 0.96738 Alpha virt. eigenvalues -- 0.98317 0.98673 0.99831 1.00460 1.00864 Alpha virt. eigenvalues -- 1.01541 1.03356 1.05458 1.06997 1.08074 Alpha virt. eigenvalues -- 1.09259 1.09754 1.10080 1.10633 1.11808 Alpha virt. eigenvalues -- 1.12546 1.13471 1.15144 1.16011 1.16301 Alpha virt. eigenvalues -- 1.18012 1.18853 1.19368 1.19614 1.21212 Alpha virt. eigenvalues -- 1.21728 1.22303 1.23491 1.25850 1.26382 Alpha virt. eigenvalues -- 1.26627 1.27637 1.28023 1.29307 1.30913 Alpha virt. eigenvalues -- 1.32153 1.33092 1.33484 1.34524 1.35132 Alpha virt. eigenvalues -- 1.35559 1.36191 1.36566 1.37124 1.37501 Alpha virt. eigenvalues -- 1.37685 1.38447 1.39363 1.39675 1.41733 Alpha virt. eigenvalues -- 1.42365 1.42534 1.43144 1.44727 1.45621 Alpha virt. eigenvalues -- 1.46084 1.47399 1.48408 1.48994 1.49633 Alpha virt. eigenvalues -- 1.50373 1.51177 1.52396 1.52651 1.53533 Alpha virt. eigenvalues -- 1.54843 1.56007 1.58253 1.59239 1.61393 Alpha virt. eigenvalues -- 1.62454 1.64910 1.65946 1.66989 1.68301 Alpha virt. eigenvalues -- 1.68874 1.72024 1.73706 1.74126 1.74805 Alpha virt. eigenvalues -- 1.75781 1.76377 1.76765 1.77669 1.78575 Alpha virt. eigenvalues -- 1.79139 1.79437 1.80865 1.81177 1.81813 Alpha virt. eigenvalues -- 1.82103 1.83140 1.83325 1.84727 1.85205 Alpha virt. eigenvalues -- 1.85708 1.87062 1.87643 1.88422 1.89591 Alpha virt. eigenvalues -- 1.90478 1.90683 1.91851 1.92230 1.92553 Alpha virt. eigenvalues -- 1.92819 1.93302 1.93586 1.94113 1.95181 Alpha virt. eigenvalues -- 1.95550 1.95942 1.96278 1.96950 1.97394 Alpha virt. eigenvalues -- 1.99092 2.00046 2.01406 2.01783 2.03608 Alpha virt. eigenvalues -- 2.03976 2.05045 2.05476 2.05958 2.06664 Alpha virt. eigenvalues -- 2.08049 2.08612 2.09140 2.09945 2.10216 Alpha virt. eigenvalues -- 2.10600 2.12164 2.13068 2.13747 2.15105 Alpha virt. eigenvalues -- 2.15481 2.16936 2.19592 2.20766 2.21505 Alpha virt. eigenvalues -- 2.21852 2.22897 2.23440 2.25145 2.25409 Alpha virt. eigenvalues -- 2.26142 2.27186 2.27771 2.28424 2.29089 Alpha virt. eigenvalues -- 2.29442 2.31052 2.31210 2.31483 2.32115 Alpha virt. eigenvalues -- 2.33551 2.33875 2.34884 2.35198 2.35836 Alpha virt. eigenvalues -- 2.38018 2.38369 2.39080 2.39250 2.39775 Alpha virt. eigenvalues -- 2.40045 2.41628 2.42842 2.43601 2.44727 Alpha virt. eigenvalues -- 2.46066 2.47459 2.47878 2.48557 2.48900 Alpha virt. eigenvalues -- 2.49367 2.50296 2.50769 2.52094 2.52770 Alpha virt. eigenvalues -- 2.54482 2.55672 2.56543 2.56612 2.57770 Alpha virt. eigenvalues -- 2.58009 2.58736 2.60783 2.61380 2.62396 Alpha virt. eigenvalues -- 2.62735 2.63432 2.63894 2.64401 2.64743 Alpha virt. eigenvalues -- 2.65031 2.67626 2.67736 2.68703 2.69010 Alpha virt. eigenvalues -- 2.70334 2.71786 2.73186 2.74279 2.74493 Alpha virt. eigenvalues -- 2.75976 2.77066 2.78498 2.79947 2.81349 Alpha virt. eigenvalues -- 2.81983 2.82993 2.83306 2.85061 2.86712 Alpha virt. eigenvalues -- 2.87952 2.89572 2.89997 2.91688 2.92981 Alpha virt. eigenvalues -- 2.95045 2.95650 3.00480 3.02005 3.04153 Alpha virt. eigenvalues -- 3.04342 3.05283 3.06705 3.07476 3.10925 Alpha virt. eigenvalues -- 3.12304 3.16105 3.16856 3.18097 3.19913 Alpha virt. eigenvalues -- 3.21232 3.23753 3.25268 3.27737 3.31784 Alpha virt. eigenvalues -- 3.34485 3.34833 3.36917 3.38092 3.43880 Alpha virt. eigenvalues -- 3.45143 3.46387 3.47308 3.48108 3.49628 Alpha virt. eigenvalues -- 3.50508 3.55441 3.56853 3.76053 3.77288 Alpha virt. eigenvalues -- 3.81612 3.93188 4.01982 4.03686 4.04077 Alpha virt. eigenvalues -- 4.07397 4.09181 4.10657 4.12632 4.13468 Alpha virt. eigenvalues -- 4.16843 4.19877 4.21982 4.24503 4.29071 Alpha virt. eigenvalues -- 4.31880 4.35814 4.37822 4.40773 4.42080 Alpha virt. eigenvalues -- 4.42961 4.45367 4.50403 4.61474 4.62233 Alpha virt. eigenvalues -- 4.65551 4.73147 4.83341 4.88837 5.26160 Alpha virt. eigenvalues -- 5.69157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.360800 -0.000066 0.000000 -0.000386 -0.000005 -0.000003 2 F -0.000066 9.104010 0.000000 0.000017 -0.000009 -0.000001 3 F 0.000000 0.000000 9.082336 0.000000 0.000000 0.000000 4 O -0.000386 0.000017 0.000000 8.220677 -0.002269 0.002754 5 N -0.000005 -0.000009 0.000000 -0.002269 6.684837 0.283147 6 N -0.000003 -0.000001 0.000000 0.002754 0.283147 6.790924 7 N 0.000000 0.000000 0.000000 -0.000047 -0.075353 -0.062730 8 N -0.081002 0.000000 0.000000 -0.013657 -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 0.000294 -0.109459 0.462191 11 C 0.000000 -0.000013 0.000000 0.000604 0.375577 -0.102106 12 C 0.001262 -0.006837 0.000000 -0.056165 0.256579 -0.051575 13 C 0.001243 0.001611 -0.000028 0.229222 -0.049374 -0.002344 14 C -0.055687 -0.007285 0.000000 -0.044799 0.003558 0.000009 15 C 0.000503 -0.000123 0.000000 -0.005874 -0.000079 0.000000 16 C 0.295134 0.000257 0.000000 -0.009894 0.000105 -0.000049 17 C 0.304540 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075595 0.000000 0.000000 0.000437 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004013 0.000000 0.000000 0.000073 0.000000 -0.000004 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 0.000055 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000196 -0.059769 0.003450 -0.045874 -0.003196 -0.000056 27 C 0.000003 0.002789 -0.038693 -0.007995 0.000963 0.000021 28 C 0.000000 -0.000046 0.292141 0.000734 -0.000010 0.000001 29 C 0.000000 0.002822 -0.043778 -0.000006 0.000010 0.000000 30 C -0.000001 -0.042609 0.003252 -0.000063 -0.000007 0.000000 31 C -0.000028 0.277576 0.000111 0.002952 -0.000979 -0.000013 32 H 0.000000 0.000000 0.000000 0.000002 0.005758 -0.050848 33 H 0.000000 -0.000069 0.000000 0.000022 -0.046171 0.003702 34 H 0.001019 0.000001 0.000000 0.279369 -0.000760 0.003295 35 H -0.001900 0.016631 0.000000 0.003558 0.000008 -0.000002 36 H -0.031100 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000051 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 0.000113 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000875 0.016362 -0.000030 0.000005 42 H 0.000000 -0.000020 -0.001067 0.000000 0.000000 0.000000 43 H 0.000000 0.000029 -0.000019 0.000000 0.000000 0.000000 44 H 0.000119 0.015267 0.000000 0.003339 -0.032208 0.003119 45 H -0.000582 0.000124 0.000000 -0.002248 -0.032796 0.005551 46 H 0.000130 -0.000005 0.000000 0.011917 -0.000001 0.000000 47 H 0.003131 -0.000003 0.000000 0.000166 0.000001 0.000000 48 H -0.000262 0.000041 0.000000 0.000038 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081002 0.000000 0.000000 0.000000 0.001262 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006837 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000047 -0.013657 0.000000 0.000294 0.000604 -0.056165 5 N -0.075353 -0.000020 0.000000 -0.109459 0.375577 0.256579 6 N -0.062730 -0.000041 0.000000 0.462191 -0.102106 -0.051575 7 N 6.726552 0.000000 0.000000 0.450453 0.509465 0.005827 8 N 0.000000 6.958221 0.000000 0.000000 -0.000003 -0.005115 9 N 0.000000 0.000000 6.710756 0.000000 0.000000 0.000000 10 C 0.450453 0.000000 0.000000 4.684751 -0.114928 0.008413 11 C 0.509465 -0.000003 0.000000 -0.114928 4.693757 -0.037141 12 C 0.005827 -0.005115 0.000000 0.008413 -0.037141 5.036248 13 C -0.000012 -0.003180 0.000000 0.000276 -0.003466 0.328212 14 C 0.000000 -0.056912 0.000000 0.000004 0.000100 -0.062571 15 C 0.000000 -0.005274 0.000000 0.000000 0.000000 0.004646 16 C 0.000000 0.405418 0.000000 0.000001 -0.000009 -0.007817 17 C 0.000000 -0.099155 0.000000 0.000000 0.000000 -0.000066 18 C 0.000000 0.399950 0.000000 0.000000 0.000000 0.000010 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.576072 -0.023958 -0.000013 0.000000 -0.000006 45 H 0.000000 -0.023958 0.560695 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.566128 -0.028525 -0.026316 47 H 0.000000 0.000000 -0.000003 -0.028525 0.592798 -0.028389 48 H -0.000001 -0.000006 -0.000005 -0.026316 -0.028389 0.578545 Mulliken charges: 1 1 S 0.274559 2 F -0.304307 3 F -0.296829 4 O -0.583239 5 N -0.257817 6 N -0.284945 7 N -0.478154 8 N -0.511101 9 N -0.499537 10 C 0.214523 11 C 0.279486 12 C -0.073596 13 C 0.273940 14 C -0.120101 15 C -0.308978 16 C 0.086677 17 C -0.343340 18 C 0.269498 19 C 0.246878 20 C 0.103463 21 C -0.128943 22 C -0.089191 23 C 0.102201 24 C -0.085106 25 C -0.116726 26 C -0.003630 27 C -0.157963 28 C 0.358828 29 C -0.141821 30 C -0.135889 31 C 0.305994 32 H 0.120119 33 H 0.138597 34 H 0.336882 35 H 0.124177 36 H 0.156470 37 H 0.106564 38 H 0.124838 39 H 0.126558 40 H 0.124362 41 H 0.143192 42 H 0.122613 43 H 0.122979 44 H 0.139284 45 H 0.147283 46 H 0.133022 47 H 0.115059 48 H 0.123165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274559 2 F -0.304307 3 F -0.296829 4 O -0.246357 5 N -0.257817 6 N -0.284945 7 N -0.478154 8 N -0.511101 9 N -0.499537 10 C 0.334642 11 C 0.418083 12 C 0.212971 13 C 0.273940 14 C 0.004076 15 C 0.062269 16 C 0.086677 17 C -0.186870 18 C 0.269498 19 C 0.246878 20 C 0.103463 21 C -0.022379 22 C 0.035647 23 C 0.102201 24 C 0.041452 25 C 0.007636 26 C -0.003630 27 C -0.014771 28 C 0.358828 29 C -0.019208 30 C -0.012911 31 C 0.305994 Electronic spatial extent (au): = 100095.5816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1455 Y= 0.5583 Z= -2.9054 Tot= 9.6122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3117 YY= -193.4876 ZZ= -226.6029 XY= -74.2743 XZ= -70.9959 YZ= -7.9312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8224 YY= 12.6465 ZZ= -20.4689 XY= -74.2743 XZ= -70.9959 YZ= -7.9312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -271.3600 YYY= -5020.2289 ZZZ= -3797.4828 XYY= -789.6676 XXY= -1659.1014 XXZ= -1186.1984 XZZ= -825.8816 YZZ= -1559.4433 YYZ= -1199.9113 XYZ= -431.6550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4080.5231 YYYY= -91979.0000 ZZZZ= -57534.1074 XXXY= -2012.0417 XXXZ= -2608.8811 YYYX= -9539.8802 YYYZ= -26810.5803 ZZZX= -10658.3300 ZZZY= -23771.2484 XXYY= -15958.0504 XXZZ= -10585.5521 YYZZ= -21749.7402 XXYZ= -8328.8006 YYXZ= -3932.9658 ZZXY= -4363.3294 N-N= 3.103109969453D+03 E-N=-1.040708747255D+04 KE= 1.781554759084D+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 0.000563823 -0.000296463 0.000306260 2 9 0.000488562 -0.000244867 0.000112663 3 9 0.001215877 -0.000377935 -0.000659161 4 8 0.000437363 -0.000823243 0.003340475 5 7 0.000938979 0.000789202 -0.000654440 6 7 -0.000009645 0.000648598 -0.000765225 7 7 0.001049992 -0.000131115 0.000658900 8 7 0.000900412 0.000090365 -0.000332289 9 7 0.000358256 -0.000188051 0.000305734 10 6 0.002015232 0.000168936 0.001189930 11 6 -0.002763814 -0.000794075 -0.000833819 12 6 -0.001535587 -0.000120654 0.000136612 13 6 -0.000552337 0.000017382 -0.000136752 14 6 -0.000217406 0.000047494 -0.000112187 15 6 -0.000018495 -0.000277075 -0.000466461 16 6 -0.000688557 0.000372655 -0.000062607 17 6 -0.000330849 -0.000168558 0.000544126 18 6 -0.000310446 0.000226795 -0.000152094 19 6 -0.000578379 0.000326585 -0.000539836 20 6 0.000049759 -0.000118787 0.000020408 21 6 -0.000614570 0.000311303 0.000556499 22 6 -0.000232946 -0.000031130 0.000902182 23 6 -0.000333658 0.000189427 -0.000279205 24 6 0.000918598 -0.000289402 -0.000470107 25 6 0.000351773 -0.000038101 -0.000340185 26 6 -0.000046747 0.000114624 -0.000067782 27 6 0.000505659 -0.000073002 -0.000142508 28 6 -0.001770251 0.000529246 0.001040628 29 6 0.000206343 0.000069315 -0.000472133 30 6 -0.000243393 0.000153356 -0.000087007 31 6 -0.000176362 0.000105125 -0.000119056 32 1 -0.000200900 -0.000055197 -0.000065224 33 1 0.000069961 -0.000308905 0.000479064 34 1 -0.000256717 0.000360228 -0.002715623 35 1 0.000453525 -0.000140293 0.000113673 36 1 0.000061105 0.000174578 -0.000427135 37 1 0.000508696 -0.000291103 -0.000111544 38 1 -0.000116993 0.000107346 -0.000462087 39 1 -0.000405208 0.000154692 -0.000027582 40 1 0.000015156 -0.000158952 0.000377348 41 1 -0.000287047 0.000050587 -0.000162614 42 1 -0.000195479 -0.000059745 0.000384674 43 1 0.000397257 -0.000239094 0.000079448 44 1 0.000353048 -0.000451358 0.000097285 45 1 -0.000158808 0.000041284 -0.000506928 46 1 -0.000459108 0.000304527 -0.000001327 47 1 0.000703876 0.000558120 -0.000129287 48 1 -0.000059551 -0.000234664 0.000656296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340475 RMS 0.000649174 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 0.002602185 RMS 0.000380377 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=-2.09537051D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02918843 RMS(Int)= 0.00022134 Iteration 2 RMS(Cart)= 0.00040032 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00023 0.00000 -0.00080 -0.00080 3.31945 R2 3.26605 -0.00040 0.00000 -0.00128 -0.00129 3.26477 R3 2.58080 -0.00040 0.00000 -0.00078 -0.00078 2.58002 R4 2.54733 0.00143 0.00000 0.00257 0.00257 2.54991 R5 2.66511 0.00052 0.00000 0.00118 0.00118 2.66628 R6 1.84942 -0.00260 0.00000 -0.00504 -0.00504 1.84439 R7 2.57336 0.00058 0.00000 0.00092 0.00092 2.57428 R8 2.55869 -0.00123 0.00000 -0.00238 -0.00238 2.55630 R9 2.73958 0.00110 0.00000 0.00288 0.00288 2.74246 R10 2.50245 0.00027 0.00000 0.00047 0.00047 2.50292 R11 2.57662 0.00020 0.00000 0.00058 0.00058 2.57720 R12 2.49712 0.00214 0.00000 0.00355 0.00355 2.50067 R13 2.46442 0.00025 0.00000 0.00040 0.00040 2.46482 R14 2.61908 0.00024 0.00000 0.00054 0.00054 2.61962 R15 2.19877 0.00051 0.00000 0.00040 0.00040 2.19917 R16 2.04412 -0.00021 0.00000 -0.00058 -0.00058 2.04354 R17 2.04361 -0.00051 0.00000 -0.00142 -0.00142 2.04219 R18 2.95592 -0.00032 0.00000 -0.00122 -0.00122 2.95469 R19 2.06339 -0.00056 0.00000 -0.00163 -0.00163 2.06176 R20 2.06193 -0.00047 0.00000 -0.00134 -0.00134 2.06059 R21 2.98092 -0.00080 0.00000 -0.00314 -0.00314 2.97777 R22 2.89483 0.00010 0.00000 0.00035 0.00035 2.89518 R23 2.91667 -0.00032 0.00000 -0.00113 -0.00113 2.91554 R24 2.85541 -0.00030 0.00000 -0.00096 -0.00096 2.85445 R25 2.06690 -0.00046 0.00000 -0.00135 -0.00135 2.06555 R26 2.06497 -0.00054 0.00000 -0.00158 -0.00158 2.06339 R27 2.06854 -0.00090 0.00000 -0.00264 -0.00264 2.06590 R28 2.06644 -0.00069 0.00000 -0.00202 -0.00202 2.06442 R29 2.59478 0.00004 0.00000 0.00008 0.00008 2.59486 R30 2.04153 -0.00042 0.00000 -0.00118 -0.00118 2.04035 R31 2.78536 -0.00008 0.00000 -0.00024 -0.00024 2.78512 R32 2.70801 -0.00035 0.00000 -0.00086 -0.00086 2.70715 R33 2.65684 0.00030 0.00000 0.00067 0.00067 2.65751 R34 2.65540 0.00035 0.00000 0.00078 0.00078 2.65618 R35 2.62297 -0.00035 0.00000 -0.00074 -0.00074 2.62223 R36 2.05158 -0.00058 0.00000 -0.00164 -0.00164 2.04994 R37 2.65617 0.00028 0.00000 0.00064 0.00064 2.65681 R38 2.05053 -0.00044 0.00000 -0.00124 -0.00124 2.04930 R39 2.65401 0.00022 0.00000 0.00049 0.00049 2.65450 R40 2.62538 -0.00037 0.00000 -0.00078 -0.00078 2.62460 R41 2.05057 -0.00039 0.00000 -0.00111 -0.00111 2.04946 R42 2.04823 -0.00038 0.00000 -0.00106 -0.00106 2.04717 R43 2.64475 -0.00005 0.00000 -0.00011 -0.00011 2.64464 R44 2.64429 -0.00032 0.00000 -0.00071 -0.00071 2.64358 R45 2.62626 -0.00017 0.00000 -0.00034 -0.00034 2.62592 R46 2.04491 -0.00030 0.00000 -0.00085 -0.00085 2.04406 R47 2.62576 -0.00010 0.00000 -0.00019 -0.00019 2.62557 R48 2.63520 -0.00024 0.00000 -0.00051 -0.00051 2.63468 R49 2.04930 -0.00040 0.00000 -0.00114 -0.00114 2.04816 R50 2.62310 -0.00011 0.00000 -0.00024 -0.00024 2.62286 R51 2.04993 -0.00046 0.00000 -0.00129 -0.00129 2.04864 A1 1.55686 0.00024 0.00000 0.00078 0.00078 1.55765 A2 1.86811 -0.00031 0.00000 -0.00195 -0.00195 1.86616 A3 1.90870 -0.00008 0.00000 -0.00077 -0.00077 1.90794 A4 2.10113 0.00077 0.00000 0.00329 0.00329 2.10442 A5 2.27278 -0.00068 0.00000 -0.00250 -0.00250 2.27028 A6 1.78377 0.00113 0.00000 0.00422 0.00422 1.78799 A7 1.78482 0.00062 0.00000 0.00346 0.00346 1.78828 A8 1.96765 -0.00044 0.00000 -0.00158 -0.00158 1.96608 A9 2.01550 -0.00130 0.00000 -0.00536 -0.00536 2.01014 A10 2.12060 0.00058 0.00000 0.00227 0.00227 2.12287 A11 2.14705 0.00072 0.00000 0.00310 0.00310 2.15015 A12 1.93197 -0.00036 0.00000 -0.00155 -0.00155 1.93042 A13 2.14624 -0.00008 0.00000 -0.00085 -0.00085 2.14539 A14 2.20494 0.00044 0.00000 0.00240 0.00240 2.20734 A15 1.97666 -0.00032 0.00000 -0.00136 -0.00136 1.97530 A16 1.90161 0.00007 0.00000 -0.00065 -0.00065 1.90096 A17 1.84991 0.00037 0.00000 0.00422 0.00422 1.85414 A18 1.92311 0.00000 0.00000 -0.00162 -0.00162 1.92148 A19 1.91395 -0.00005 0.00000 0.00008 0.00008 1.91404 A20 1.89585 -0.00006 0.00000 -0.00046 -0.00046 1.89539 A21 1.92172 0.00015 0.00000 0.00085 0.00084 1.92257 A22 1.92211 -0.00037 0.00000 -0.00302 -0.00302 1.91908 A23 1.86406 0.00038 0.00000 0.00540 0.00540 1.86946 A24 1.91004 -0.00005 0.00000 -0.00259 -0.00259 1.90745 A25 1.91563 -0.00027 0.00000 -0.00127 -0.00127 1.91435 A26 1.92995 0.00016 0.00000 0.00081 0.00081 1.93076 A27 1.94793 0.00006 0.00000 -0.00074 -0.00074 1.94719 A28 1.93787 -0.00066 0.00000 -0.00566 -0.00566 1.93221 A29 1.88237 0.00017 0.00000 0.00122 0.00122 1.88359 A30 1.91027 0.00042 0.00000 0.00146 0.00145 1.91172 A31 1.89765 -0.00008 0.00000 0.00209 0.00209 1.89973 A32 1.88612 0.00011 0.00000 0.00187 0.00186 1.88798 A33 1.92399 -0.00006 0.00000 -0.00030 -0.00030 1.92369 A34 1.92724 -0.00011 0.00000 -0.00100 -0.00100 1.92623 A35 1.93097 0.00010 0.00000 0.00083 0.00083 1.93180 A36 1.89727 0.00005 0.00000 -0.00005 -0.00005 1.89722 A37 1.89421 0.00004 0.00000 0.00082 0.00082 1.89503 A38 1.88926 -0.00001 0.00000 -0.00028 -0.00028 1.88897 A39 1.97935 0.00008 0.00000 0.00041 0.00041 1.97976 A40 2.13042 0.00055 0.00000 0.00222 0.00221 2.13263 A41 2.17305 -0.00063 0.00000 -0.00246 -0.00247 2.17058 A42 1.93257 -0.00021 0.00000 -0.00101 -0.00101 1.93156 A43 2.10673 -0.00009 0.00000 -0.00071 -0.00071 2.10602 A44 2.24360 0.00030 0.00000 0.00174 0.00174 2.24534 A45 1.98827 0.00033 0.00000 0.00140 0.00140 1.98967 A46 2.08721 -0.00010 0.00000 -0.00044 -0.00044 2.08677 A47 2.20761 -0.00023 0.00000 -0.00094 -0.00095 2.20667 A48 2.11780 -0.00024 0.00000 -0.00099 -0.00099 2.11681 A49 2.09609 -0.00008 0.00000 -0.00036 -0.00036 2.09573 A50 2.06929 0.00032 0.00000 0.00136 0.00136 2.07064 A51 2.11159 -0.00018 0.00000 -0.00072 -0.00072 2.11086 A52 2.09601 0.00022 0.00000 0.00119 0.00119 2.09720 A53 2.07542 -0.00004 0.00000 -0.00045 -0.00045 2.07497 A54 2.09440 -0.00029 0.00000 -0.00124 -0.00124 2.09316 A55 2.10054 -0.00007 0.00000 -0.00076 -0.00076 2.09977 A56 2.08821 0.00037 0.00000 0.00200 0.00200 2.09021 A57 2.09713 -0.00026 0.00000 -0.00108 -0.00108 2.09605 A58 2.10074 -0.00035 0.00000 -0.00146 -0.00146 2.09927 A59 2.08532 0.00061 0.00000 0.00254 0.00254 2.08786 A60 2.09591 -0.00042 0.00000 -0.00180 -0.00180 2.09411 A61 2.08823 0.00039 0.00000 0.00205 0.00205 2.09028 A62 2.09905 0.00002 0.00000 -0.00026 -0.00026 2.09879 A63 2.10982 -0.00005 0.00000 -0.00013 -0.00013 2.10969 A64 2.08094 0.00016 0.00000 0.00093 0.00093 2.08187 A65 2.09240 -0.00012 0.00000 -0.00081 -0.00081 2.09160 A66 2.10196 0.00078 0.00000 0.00311 0.00311 2.10507 A67 2.14143 -0.00073 0.00000 -0.00294 -0.00294 2.13849 A68 2.03966 -0.00005 0.00000 -0.00016 -0.00016 2.03950 A69 2.09578 -0.00023 0.00000 -0.00098 -0.00098 2.09480 A70 2.08856 0.00012 0.00000 0.00048 0.00048 2.08904 A71 2.09883 0.00012 0.00000 0.00051 0.00051 2.09934 A72 2.07182 -0.00030 0.00000 -0.00123 -0.00123 2.07060 A73 2.07506 -0.00001 0.00000 -0.00009 -0.00009 2.07497 A74 2.13630 0.00031 0.00000 0.00132 0.00132 2.13762 A75 2.06308 -0.00016 0.00000 -0.00068 -0.00068 2.06240 A76 2.09698 0.00025 0.00000 0.00139 0.00139 2.09837 A77 2.12313 -0.00009 0.00000 -0.00071 -0.00071 2.12242 A78 2.08072 -0.00009 0.00000 -0.00041 -0.00041 2.08031 A79 2.12286 -0.00007 0.00000 -0.00051 -0.00051 2.12235 A80 2.07960 0.00016 0.00000 0.00092 0.00092 2.08052 A81 2.08367 -0.00061 0.00000 -0.00242 -0.00242 2.08125 A82 2.04869 0.00038 0.00000 0.00150 0.00150 2.05019 A83 2.15083 0.00023 0.00000 0.00091 0.00091 2.15174 A84 3.13962 0.00003 0.00000 0.00174 0.00174 3.14137 A85 3.14442 -0.00005 0.00000 -0.00283 -0.00283 3.14158 D1 -0.00067 0.00000 0.00000 -0.00096 -0.00096 -0.00164 D2 3.11304 0.00007 0.00000 0.00586 0.00587 3.11891 D3 0.00675 0.00000 0.00000 0.00046 0.00046 0.00721 D4 -3.11108 -0.00002 0.00000 -0.00059 -0.00059 -3.11168 D5 1.16727 0.00045 0.00000 0.03058 0.03057 1.19784 D6 -0.94057 0.00066 0.00000 0.03520 0.03520 -0.90537 D7 -3.03695 0.00044 0.00000 0.03269 0.03270 -3.00425 D8 0.00300 0.00001 0.00000 0.00011 0.00011 0.00311 D9 3.11201 0.00000 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-3.12445 D28 0.01114 0.00000 0.00000 -0.00083 -0.00083 0.01031 D29 3.13872 0.00001 0.00000 0.00030 0.00030 3.13902 D30 0.87197 0.00045 0.00000 0.03345 0.03345 0.90542 D31 2.98704 0.00006 0.00000 0.02859 0.02858 3.01562 D32 -1.17523 0.00005 0.00000 0.02713 0.02713 -1.14810 D33 3.00687 0.00032 0.00000 0.03045 0.03045 3.03732 D34 -1.16125 -0.00007 0.00000 0.02558 0.02558 -1.13566 D35 0.95967 -0.00007 0.00000 0.02412 0.02413 0.98380 D36 -1.19035 0.00022 0.00000 0.02894 0.02894 -1.16141 D37 0.92472 -0.00017 0.00000 0.02407 0.02407 0.94879 D38 3.04564 -0.00017 0.00000 0.02261 0.02261 3.06825 D39 -1.04384 -0.00015 0.00000 0.00385 0.00385 -1.03999 D40 1.09267 -0.00005 0.00000 0.00118 0.00118 1.09385 D41 -3.12714 -0.00019 0.00000 0.00095 0.00095 -3.12619 D42 3.12451 -0.00007 0.00000 0.00638 0.00637 3.13088 D43 -1.02217 0.00003 0.00000 0.00370 0.00370 -1.01847 D44 1.04121 -0.00011 0.00000 0.00347 0.00347 1.04467 D45 1.01225 0.00019 0.00000 0.00913 0.00913 1.02138 D46 -3.13442 0.00029 0.00000 0.00645 0.00646 -3.12797 D47 -1.07105 0.00016 0.00000 0.00622 0.00622 -1.06483 D48 -0.02489 -0.00005 0.00000 0.01700 0.01701 -0.00788 D49 3.13503 -0.00007 0.00000 0.01619 0.01619 -3.13196 D50 2.05802 0.00020 0.00000 0.02047 0.02047 2.07849 D51 -1.06524 0.00019 0.00000 0.01965 0.01965 -1.04559 D52 -2.11622 0.00007 0.00000 0.01693 0.01692 -2.09930 D53 1.04369 0.00005 0.00000 0.01611 0.01611 1.05980 D54 1.00616 -0.00019 0.00000 -0.00128 -0.00128 1.00488 D55 3.10286 -0.00024 0.00000 -0.00218 -0.00218 3.10068 D56 -1.08912 -0.00027 0.00000 -0.00265 -0.00265 -1.09177 D57 -1.14610 0.00032 0.00000 0.00540 0.00541 -1.14069 D58 0.95060 0.00027 0.00000 0.00450 0.00451 0.95510 D59 3.04180 0.00025 0.00000 0.00404 0.00404 3.04584 D60 3.08040 0.00000 0.00000 0.00111 0.00111 3.08151 D61 -1.10609 -0.00005 0.00000 0.00021 0.00021 -1.10588 D62 0.98512 -0.00008 0.00000 -0.00026 -0.00026 0.98486 D63 2.36600 0.00003 0.00000 0.01003 0.01003 2.37603 D64 -0.80664 0.00012 0.00000 0.01769 0.01769 -0.78896 D65 -1.75899 -0.00006 0.00000 0.00627 0.00627 -1.75273 D66 1.35155 0.00003 0.00000 0.01392 0.01392 1.36547 D67 0.30489 0.00014 0.00000 0.01067 0.01067 0.31557 D68 -2.86775 0.00023 0.00000 0.01832 0.01832 -2.84942 D69 -0.01140 0.00000 0.00000 0.00008 0.00008 -0.01132 D70 -3.13784 -0.00002 0.00000 -0.00115 -0.00115 -3.13899 D71 3.10407 0.00001 0.00000 0.00119 0.00119 3.10527 D72 -0.02236 0.00000 0.00000 -0.00004 -0.00004 -0.02240 D73 2.88869 -0.00005 0.00000 -0.00398 -0.00398 2.88471 D74 -0.25710 -0.00004 0.00000 -0.00321 -0.00321 -0.26031 D75 -0.26883 -0.00003 0.00000 -0.00267 -0.00267 -0.27151 D76 2.86856 -0.00002 0.00000 -0.00190 -0.00191 2.86665 D77 3.12638 0.00002 0.00000 0.00102 0.00102 3.12741 D78 -0.03512 0.00004 0.00000 0.00193 0.00193 -0.03319 D79 -0.01107 0.00001 0.00000 0.00027 0.00027 -0.01080 D80 3.11061 0.00002 0.00000 0.00117 0.00117 3.11179 D81 -3.12909 -0.00002 0.00000 -0.00123 -0.00123 -3.13032 D82 0.00616 -0.00006 0.00000 -0.00274 -0.00274 0.00342 D83 0.00842 -0.00001 0.00000 -0.00048 -0.00048 0.00793 D84 -3.13952 -0.00004 0.00000 -0.00200 -0.00200 -3.14152 D85 0.00567 0.00000 0.00000 0.00023 0.00023 0.00590 D86 3.13801 0.00001 0.00000 0.00042 0.00042 3.13843 D87 -3.11624 -0.00002 0.00000 -0.00068 -0.00068 -3.11692 D88 0.01610 -0.00001 0.00000 -0.00050 -0.00050 0.01561 D89 3.14157 -0.00001 0.00000 -0.00042 -0.00042 3.14115 D90 0.00254 -0.00001 0.00000 -0.00053 -0.00053 0.00201 D91 0.00916 -0.00001 0.00000 -0.00059 -0.00059 0.00857 D92 -3.12987 -0.00001 0.00000 -0.00069 -0.00069 -3.13056 D93 3.13901 0.00000 0.00000 0.00021 0.00021 3.13922 D94 -0.00067 0.00003 0.00000 0.00127 0.00127 0.00061 D95 -0.00515 0.00001 0.00000 0.00031 0.00031 -0.00484 D96 3.13836 0.00003 0.00000 0.00138 0.00138 3.13974 D97 -0.00041 0.00000 0.00000 0.00020 0.00020 -0.00021 D98 -3.13561 0.00004 0.00000 0.00171 0.00171 -3.13390 D99 3.13926 -0.00002 0.00000 -0.00087 -0.00087 3.13839 D100 0.00405 0.00001 0.00000 0.00064 0.00064 0.00470 D101 -3.12606 -0.00001 0.00000 -0.00096 -0.00096 -3.12701 D102 0.00933 0.00006 0.00000 0.00214 0.00214 0.01147 D103 -0.00175 -0.00001 0.00000 -0.00022 -0.00022 -0.00197 D104 3.13364 0.00006 0.00000 0.00287 0.00287 3.13651 D105 -0.01417 0.00005 0.00000 0.00235 0.00235 -0.01183 D106 3.12518 0.00002 0.00000 0.00083 0.00083 3.12601 D107 -3.13805 0.00003 0.00000 0.00153 0.00153 -3.13653 D108 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D109 -3.14020 -0.00001 0.00000 -0.00030 -0.00030 -3.14050 D110 0.00108 0.00001 0.00000 0.00023 0.00023 0.00131 D111 0.00763 -0.00007 0.00000 -0.00341 -0.00341 0.00423 D112 -3.13427 -0.00006 0.00000 -0.00288 -0.00288 -3.13715 D113 3.14145 0.00001 0.00000 0.00051 0.00051 -3.14122 D114 -0.00156 0.00002 0.00000 0.00067 0.00067 -0.00089 D115 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D116 3.14035 0.00000 0.00000 0.00014 0.00014 3.14049 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00001 0.00000 -0.00053 -0.00053 -3.14157 D119 -3.14081 -0.00001 0.00000 -0.00036 -0.00036 -3.14117 D120 0.00199 -0.00001 0.00000 -0.00068 -0.00068 0.00131 D121 3.13930 -0.00003 0.00000 -0.00129 -0.00129 3.13801 D122 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00011 D123 -0.00347 -0.00002 0.00000 -0.00097 -0.00097 -0.00444 D124 3.14032 0.00001 0.00000 0.00053 0.00053 3.14085 Item Value Threshold Converged? Maximum Force 0.002602 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.128623 0.000006 NO RMS Displacement 0.029245 0.000004 NO Predicted change in Energy=-1.062402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990926 7.930349 6.670589 2 9 0 -2.005650 10.844648 2.816211 3 9 0 2.331414 9.390155 -0.130528 4 8 0 1.093098 8.401895 4.418740 5 7 0 1.134192 11.185743 5.104219 6 7 0 2.132125 10.892326 5.983854 7 7 0 2.750526 12.597897 4.620242 8 7 0 -0.487802 7.371974 6.492772 9 7 0 3.774351 4.262687 12.040944 10 6 0 3.071389 11.764966 5.651362 11 6 0 1.528599 12.201505 4.302615 12 6 0 -0.097968 10.418993 5.103124 13 6 0 -0.051675 9.181261 4.148877 14 6 0 -1.352298 8.315918 4.355310 15 6 0 -1.368063 7.085062 3.425203 16 6 0 -1.471274 7.864875 5.791988 17 6 0 -2.200020 7.243328 8.044347 18 6 0 -0.872209 7.017900 7.776727 19 6 0 2.989485 4.732344 11.321411 20 6 0 0.121071 6.440835 8.700064 21 6 0 -0.130569 6.351840 10.080796 22 6 0 0.802790 5.791945 10.941529 23 6 0 2.023133 5.310546 10.435927 24 6 0 2.289347 5.402798 9.059771 25 6 0 1.346908 5.961930 8.206449 26 6 0 0.057048 9.653851 2.695587 27 6 0 1.161023 9.299736 1.911752 28 6 0 1.255608 9.749529 0.600391 29 6 0 0.285343 10.554061 0.015818 30 6 0 -0.819655 10.916709 0.784779 31 6 0 -0.911087 10.464842 2.093932 32 1 0 4.017285 11.806721 6.173807 33 1 0 0.901512 12.613355 3.524790 34 1 0 0.961690 7.998966 5.297928 35 1 0 -2.215328 8.945149 4.122952 36 1 0 -2.751840 7.028618 8.947211 37 1 0 -1.056709 6.738968 10.492070 38 1 0 0.599269 5.731186 12.004967 39 1 0 3.230711 5.033732 8.667570 40 1 0 1.551672 6.025398 7.144556 41 1 0 1.939593 8.677859 2.332600 42 1 0 0.396617 10.885030 -1.010236 43 1 0 -1.609481 11.542336 0.384744 44 1 0 -0.923254 11.076134 4.824870 45 1 0 -0.250219 10.085210 6.129973 46 1 0 -0.481477 6.471187 3.596564 47 1 0 -2.257029 6.477266 3.613527 48 1 0 -1.380625 7.393443 2.377262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931545 0.000000 3 F 8.758626 5.441410 0.000000 4 O 4.687476 4.258800 4.817252 0.000000 5 N 5.483402 3.899991 5.662160 2.867295 0.000000 6 N 5.957395 5.211277 6.299356 3.119520 1.362248 7 N 7.678164 5.380485 5.747615 4.515984 2.200216 8 N 2.570803 5.280192 7.475904 2.803853 4.370787 9 N 9.384106 12.721098 13.285997 9.078555 10.149744 10 C 7.245328 5.887393 6.294246 4.091851 2.094660 11 C 6.654035 4.067109 5.310458 3.826250 1.352738 12 C 4.125470 3.008388 5.861016 2.440431 1.451249 13 C 4.069767 2.891518 4.902659 1.410937 2.517322 14 C 2.862565 3.031529 5.903089 2.447729 3.870322 15 C 3.725684 3.861590 5.625194 2.962849 5.088807 16 C 1.756578 4.244980 7.201605 2.958075 4.276639 17 C 1.727641 6.351433 9.590169 5.033083 5.941713 18 C 2.558333 6.366743 8.855251 4.129643 5.342177 19 C 8.223303 11.603882 12.380435 8.044176 9.151063 20 C 4.002742 7.650898 9.568879 4.808360 6.039094 21 C 4.722589 8.745024 10.934526 6.144833 7.052131 22 C 6.099671 9.971857 11.741987 7.031565 7.954688 23 C 6.795729 10.242922 11.330852 6.828466 7.983437 24 C 6.322815 9.329672 10.018102 5.653739 7.100931 25 C 5.005032 8.008449 9.067919 4.512714 6.079252 26 C 5.297286 2.384800 3.637197 2.368554 3.050973 27 C 6.462231 3.637666 2.355610 2.663779 3.708044 28 C 7.628222 4.092059 1.349352 4.052446 4.728840 29 C 7.867896 3.629778 2.358496 4.966891 5.197249 30 C 6.948059 2.353400 3.619032 4.815453 4.748417 31 C 5.629847 1.365286 4.076394 3.698276 3.710080 32 H 8.024218 6.962383 6.958921 4.819126 3.137174 33 H 6.854026 3.475917 5.078877 4.309553 2.141685 34 H 4.184744 4.802284 5.768854 0.976008 3.197316 35 H 2.849881 2.315089 6.242034 3.365754 4.147581 36 H 2.460344 7.260031 10.668724 6.097253 6.866696 37 H 4.445707 8.756479 11.460705 6.653747 7.321393 38 H 6.795690 10.833574 12.792912 8.057754 8.812414 39 H 7.147523 9.768553 9.858685 5.828076 7.412158 40 H 4.948604 7.390147 8.053349 3.645285 5.564748 41 H 6.609610 4.527007 2.593817 2.268191 3.823614 42 H 8.899475 4.518209 2.598457 6.010393 6.166118 43 H 7.380155 2.560420 4.519740 5.782684 5.470681 44 H 4.192601 2.293442 6.163713 3.373748 2.079215 45 H 3.528054 3.826134 6.807481 2.750703 2.044489 46 H 4.228015 4.696724 5.506718 2.623527 5.206769 47 H 3.463478 4.446676 6.599749 3.946633 5.991018 48 H 4.616708 3.534706 4.904600 3.362128 5.304916 6 7 8 9 10 6 N 0.000000 7 N 2.269544 0.000000 8 N 4.417680 6.426773 0.000000 9 N 9.128931 11.206729 7.656098 0.000000 10 C 1.324488 1.363795 5.716134 9.879530 0.000000 11 C 2.214668 1.323298 5.673362 11.311498 2.095205 12 C 2.443981 3.618662 3.371560 10.051285 3.486694 13 C 3.326239 4.443864 2.992919 10.055624 4.322791 14 C 4.629388 5.936219 2.491411 10.088617 5.757143 15 C 5.770031 6.984428 3.204240 10.423110 6.823929 16 C 4.710282 6.449658 1.304326 8.918620 5.988846 17 C 6.027296 8.056290 2.314222 7.781395 7.345702 18 C 5.220305 7.363693 1.386246 6.882243 6.527156 19 C 8.195729 10.335846 6.509603 1.163752 9.034043 20 C 5.589088 7.840178 2.471818 5.408537 6.807740 21 C 6.520792 8.782459 3.747293 4.843051 7.692487 22 C 7.235991 9.490697 4.894237 3.518170 8.295142 23 C 7.140666 9.351833 5.109086 2.596315 8.102496 24 C 6.294514 8.467087 4.263765 3.520296 7.259891 25 C 5.464916 7.672489 2.879423 4.845953 6.570961 26 C 4.080742 4.430183 4.463456 11.411341 4.720134 27 C 4.478994 4.554152 5.236472 11.610421 4.869449 28 C 5.572786 5.148513 6.588809 12.935833 5.733355 29 C 6.256395 5.608486 7.257711 14.012788 6.402164 30 C 5.978627 5.503032 6.727292 13.859371 6.288354 31 C 4.957356 4.933515 5.393960 12.623911 5.495976 32 H 2.103813 2.155042 6.329655 9.560061 1.081393 33 H 3.243970 2.149210 6.181520 12.268323 3.154432 34 H 3.195613 4.980900 1.980354 8.206041 4.331108 35 H 5.114176 6.184624 3.327953 10.977081 6.183590 36 H 6.896582 8.945142 3.356789 7.733869 8.197903 37 H 6.909636 9.126909 4.088856 5.645362 8.107670 38 H 8.077179 10.310858 5.853050 3.498418 9.104185 39 H 6.536998 8.592324 4.901475 3.502815 7.377832 40 H 5.036977 7.141930 2.529337 5.658805 6.122239 41 H 4.274645 4.610598 4.990453 10.821832 4.671763 42 H 7.206201 6.338539 8.331800 15.019914 7.232260 43 H 6.765512 6.169547 7.480514 14.759606 7.049637 44 H 3.272976 3.981745 4.085623 10.980086 4.136998 45 H 2.519593 4.194921 2.747675 9.221634 3.752830 46 H 5.663615 7.002167 3.033064 9.710670 6.698444 47 H 6.661522 7.971901 3.495814 10.597324 7.778469 48 H 6.130994 7.013109 4.211296 11.391320 7.046302 11 12 13 14 15 11 C 0.000000 12 C 2.542417 0.000000 13 C 3.412152 1.563557 0.000000 14 C 4.837368 2.560369 1.575770 0.000000 15 C 5.944619 3.942543 2.578881 1.542839 0.000000 16 C 5.479401 2.980608 2.539280 1.510510 2.494079 17 C 7.244769 4.811888 4.852386 3.934218 4.696135 18 C 6.686037 4.394887 4.302871 3.690722 4.380199 19 C 10.353070 8.974266 8.971441 8.956543 9.320601 20 C 7.382683 5.367653 5.315362 4.956172 5.518759 21 C 8.388015 6.428065 6.572633 6.175064 6.809253 22 C 9.256589 7.503860 7.639220 7.375170 7.929685 23 C 9.238365 7.683365 7.669045 7.576259 7.987451 24 C 8.332568 6.820304 6.623748 6.624183 6.924956 25 C 7.362420 5.619939 5.365073 5.259111 5.611845 26 C 3.352394 2.530949 1.532062 2.555583 3.026873 27 C 3.777777 3.608691 2.547431 3.640832 3.686678 28 C 4.448953 4.749206 3.824092 4.791225 4.686427 29 C 4.757772 5.103514 4.368105 5.149985 5.137277 30 C 4.420427 4.406433 3.862478 4.449328 4.685521 31 C 3.721069 3.117451 2.570792 3.150615 3.661151 32 H 3.138594 4.472970 5.248792 6.657707 7.671431 33 H 1.080681 2.881896 3.616259 4.923148 5.976865 34 H 4.355843 2.649029 1.935213 2.518637 3.125711 35 H 4.965192 2.759740 2.176652 1.093042 2.159776 36 H 8.164141 5.771888 5.911748 4.970052 5.693031 37 H 8.650577 6.595644 6.871025 6.343025 7.082184 38 H 10.102223 8.372402 8.604934 8.307027 8.905937 39 H 8.563118 7.265426 6.956625 7.097345 7.269050 40 H 6.798636 5.117854 4.637271 4.632431 4.845753 41 H 4.057827 3.854738 2.741793 3.880581 3.830323 42 H 5.589354 6.151014 5.451628 6.200655 6.101391 43 H 5.062783 5.080323 4.708518 5.122628 5.400923 44 H 2.747871 1.091035 2.192524 2.832553 4.252714 45 H 3.313931 1.090418 2.186614 2.737590 4.191209 46 H 6.113547 4.242873 2.798978 2.176478 1.091898 47 H 6.897299 4.734728 3.530123 2.179317 1.093226 48 H 5.940373 4.269599 2.846228 2.182759 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.447552 0.000000 18 C 2.239516 1.373142 0.000000 19 C 7.764383 6.631376 5.718499 0.000000 20 C 3.608373 2.541932 1.473824 4.244786 0.000000 21 C 4.741375 3.037186 2.510458 3.727819 1.406295 22 C 5.998848 4.417810 3.784780 2.459411 2.431042 23 C 6.348358 5.224014 4.285955 1.432563 2.812226 24 C 5.557202 4.957121 3.774942 2.460634 2.430706 25 C 4.170488 3.774778 2.494837 3.730004 1.405589 26 C 3.888947 6.286033 5.799115 10.354963 6.810382 27 C 4.903473 7.289317 6.613527 10.618193 7.438816 28 C 6.159586 8.581078 7.968012 11.963226 8.822660 29 C 6.609204 9.033010 8.606746 13.000816 9.610502 30 C 5.900038 8.252301 8.005674 12.797521 9.141671 31 C 4.555136 6.888174 6.646585 11.542200 7.803779 32 H 6.768177 7.935890 7.029175 8.809144 7.096139 33 H 5.772207 7.673532 7.248046 11.280837 8.092747 34 H 2.486241 4.255610 3.235757 7.145986 3.835223 35 H 2.122802 4.274782 4.343769 9.831359 5.716668 36 H 3.506367 1.079708 2.214309 6.623634 2.942820 37 H 4.850804 2.748252 2.735860 4.591954 2.165026 38 H 6.887734 5.080265 4.658206 2.679192 3.413892 39 H 6.196209 5.896063 4.643756 2.681771 3.413335 40 H 3.788313 4.045759 2.694420 4.602762 2.153790 41 H 4.925681 7.198495 6.348245 9.872593 6.989699 42 H 7.673370 10.099010 9.683767 14.023125 10.682542 43 H 6.540728 8.803393 8.698018 13.679810 9.907809 44 H 3.398210 5.165807 5.018499 9.887277 6.131373 45 H 2.556383 3.942441 3.536532 8.130184 4.474896 46 H 2.782436 4.830359 4.233832 8.645486 5.139036 47 H 2.699734 4.496917 4.420662 9.485892 5.615117 48 H 3.448307 5.727983 5.436335 10.304228 6.568133 21 22 23 24 25 21 C 0.000000 22 C 1.387625 0.000000 23 C 2.418439 1.405922 0.000000 24 C 2.792699 2.429466 1.404702 0.000000 25 C 2.418294 2.793855 2.419123 1.388877 0.000000 26 C 8.091958 9.135973 9.090801 7.972292 6.757486 27 C 8.780181 9.693802 9.450843 8.219088 7.127322 28 C 10.165819 11.081817 10.818107 9.566808 8.497433 29 C 10.914918 11.929655 11.793771 10.599275 9.449922 30 C 10.379249 11.491523 11.517603 10.418474 9.182866 31 C 9.017538 10.151518 10.235493 9.186402 7.920709 32 H 7.888281 8.321158 8.021384 7.233587 6.739743 33 H 9.124307 10.077172 10.116960 9.195338 8.146028 34 H 5.175121 6.061883 5.895193 4.759645 3.571751 35 H 6.824029 8.095969 8.427843 7.563896 6.185795 36 H 2.934980 4.259350 5.288518 5.298069 4.299568 37 H 1.084781 2.134620 3.395434 3.877232 3.406645 38 H 2.149490 1.084441 2.160142 3.411507 3.878265 39 H 3.877218 3.411829 2.159156 1.084526 2.150093 40 H 3.399707 3.877155 3.400943 2.144725 1.083316 41 H 8.350478 9.150655 8.775517 7.490206 6.498435 42 H 11.993279 12.998045 12.834916 11.620772 10.492247 43 H 11.096930 12.260986 12.371636 11.320375 10.052873 44 H 7.111404 8.265313 8.567798 7.774441 6.537874 45 H 5.437037 6.533913 6.819589 6.079317 4.885080 46 H 6.494817 7.487271 7.375436 6.218163 4.985316 47 H 6.809048 7.970682 8.137946 7.175346 5.860790 48 H 7.873500 8.982136 8.992559 7.879548 6.593033 26 27 28 29 30 26 C 0.000000 27 C 1.399484 0.000000 28 C 2.415688 1.389579 0.000000 29 C 2.836135 2.436127 1.389392 0.000000 30 C 2.452469 2.794236 2.388100 1.394215 0.000000 31 C 1.398922 2.384178 2.727069 2.399576 1.387957 32 H 5.693535 5.710369 6.551478 7.308719 7.295871 33 H 3.187375 3.694497 4.108405 4.115002 3.653585 34 H 3.213907 3.632895 5.021725 5.906492 5.661707 35 H 2.775487 4.051529 5.010276 5.070553 4.120480 36 H 7.339244 8.364578 9.650514 10.070900 9.245317 37 H 8.397747 9.224843 10.595075 11.229778 10.570772 38 H 10.116613 10.720219 12.109592 12.926653 12.441688 39 H 8.190373 8.253694 9.550872 10.677174 10.637353 40 H 5.932360 6.185154 7.535443 8.539981 8.366294 41 H 2.151348 1.081672 2.148688 3.409421 3.875777 42 H 3.919724 3.411083 2.149731 1.083840 2.168502 43 H 3.418142 3.877719 3.386650 2.168675 1.084096 44 H 2.741847 3.998257 4.934931 4.986006 4.044563 45 H 3.474980 4.516853 5.740773 6.155448 5.439370 46 H 3.351286 3.679278 4.768862 5.484489 5.270974 47 H 4.035872 4.748206 5.667920 6.002285 5.456786 48 H 2.697717 3.211017 3.957037 4.282683 3.906929 31 32 33 34 35 31 C 0.000000 32 H 6.537192 0.000000 33 H 3.154200 4.168452 0.000000 34 H 4.455719 4.960123 4.943706 0.000000 35 H 2.850866 7.158217 4.850591 3.516998 0.000000 36 H 7.884380 8.737454 8.598775 5.296145 5.218659 37 H 9.188693 8.371078 9.321269 5.713200 6.839247 38 H 11.086807 9.088310 10.925612 7.089326 8.965359 39 H 9.479672 7.260229 9.451139 5.029468 8.100128 40 H 7.161191 6.359661 7.544971 2.766420 5.643166 41 H 3.372929 5.372285 4.241115 3.195366 4.532128 42 H 3.394482 8.097482 4.879394 6.960001 6.077419 43 H 2.137772 8.077354 4.160776 6.580713 4.592019 44 H 2.798544 5.173231 2.717173 3.639473 2.589062 45 H 4.107371 4.601860 3.808541 2.552144 3.031423 46 H 4.288560 7.439688 6.296351 2.703975 3.066563 47 H 4.474539 8.621203 6.901873 3.938646 2.520257 48 H 3.119973 7.939030 5.811407 3.792543 2.480313 36 37 38 39 40 36 H 0.000000 37 H 2.311700 0.000000 38 H 4.718382 2.459012 0.000000 39 H 6.312582 4.961713 4.306872 0.000000 40 H 4.772445 4.303334 4.961575 2.474297 0.000000 41 H 8.275423 8.905846 10.199708 7.421489 5.508263 42 H 11.132630 12.312800 13.999953 11.658890 9.562991 43 H 9.746512 11.204283 13.178681 11.592868 9.280332 44 H 6.059687 7.137645 9.079666 8.278429 6.084089 45 H 4.851566 5.556587 7.361706 6.638803 4.556123 46 H 5.839067 6.924638 8.509809 6.446838 4.113474 47 H 5.384887 6.987389 8.895579 7.598844 5.213305 48 H 6.721425 8.147599 9.968739 8.148658 5.761684 41 42 43 44 45 41 H 0.000000 42 H 4.292660 0.000000 43 H 4.959365 2.530306 0.000000 44 H 4.489881 5.985570 4.516965 0.000000 45 H 4.603907 7.213923 6.080992 1.771496 0.000000 46 H 3.511209 6.440160 6.107760 4.786381 4.419593 47 H 4.908669 6.917327 6.041465 4.939220 4.834981 48 H 3.560276 5.179277 4.608234 4.445468 4.754604 46 47 48 46 H 0.000000 47 H 1.775644 0.000000 48 H 1.773617 1.770824 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): 0.2285811 0.0717286 0.0648205 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 3105.9561489340 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.015389 -0.005946 0.009683 Rot= 1.000000 0.000309 0.000184 -0.000310 Ang= 0.05 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 6.00D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2317 2122. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3699 3698. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43248779 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000389291 -0.000135729 -0.000215397 2 9 -0.000324772 -0.000158869 -0.000230591 3 9 0.000373731 -0.000132303 -0.000242934 4 8 0.000764267 0.000839620 -0.000805392 5 7 0.001413658 0.000108062 0.000648982 6 7 -0.000441033 -0.000604765 0.000506801 7 7 0.000422943 0.000706097 -0.000279412 8 7 -0.000268178 -0.000580271 0.000222047 9 7 -0.000039128 -0.000074110 0.000049578 10 6 -0.001160921 0.000027151 -0.000870536 11 6 0.000037995 -0.000150809 0.000274582 12 6 -0.000163784 0.000117452 0.000018397 13 6 -0.000097951 0.000172436 0.000185367 14 6 0.000093459 -0.000176161 -0.000191767 15 6 -0.000169472 -0.000028797 -0.000060606 16 6 -0.001220460 0.000475357 0.000140919 17 6 0.000191926 -0.000015705 -0.000076519 18 6 0.000109589 -0.000080117 0.000252747 19 6 0.000166573 0.000099519 -0.000036417 20 6 0.000118556 -0.000074999 0.000025591 21 6 -0.000083836 0.000086380 -0.000117276 22 6 0.000174706 -0.000104779 0.000077636 23 6 -0.000219896 0.000030268 -0.000028874 24 6 0.000162058 -0.000111267 0.000094127 25 6 -0.000202407 0.000067616 0.000023827 26 6 0.000153263 -0.000323663 0.000091308 27 6 -0.000037676 -0.000151571 0.000027617 28 6 -0.000587366 0.000227482 0.000401833 29 6 0.000252189 -0.000106085 -0.000112690 30 6 -0.000146603 0.000018682 0.000119286 31 6 -0.000050010 -0.000006133 -0.000095384 32 1 -0.000104915 -0.000032055 -0.000040630 33 1 0.000116439 0.000072077 0.000022598 34 1 -0.000177251 -0.000147034 0.000368594 35 1 -0.000019202 0.000044901 -0.000015055 36 1 -0.000015865 0.000006848 -0.000034604 37 1 -0.000006546 0.000007942 -0.000022063 38 1 0.000017155 -0.000007541 -0.000019593 39 1 -0.000025808 0.000013392 0.000026739 40 1 0.000034465 -0.000030155 0.000016564 41 1 0.000052518 -0.000032134 0.000095855 42 1 -0.000033547 0.000013290 0.000017410 43 1 0.000009694 0.000013755 -0.000042083 44 1 0.000328671 0.000047260 0.000048155 45 1 0.000249319 0.000053218 -0.000186386 46 1 -0.000026923 0.000003621 -0.000031529 47 1 -0.000033797 -0.000038454 -0.000016692 48 1 0.000024877 0.000051075 0.000015869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413658 RMS 0.000299521 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 0.001099248 RMS 0.000267210 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= -4.84D-05 DEPred=-1.06D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00209 0.00230 0.00243 0.00407 0.00667 Eigenvalues --- 0.01017 0.01103 0.01165 0.01308 0.01452 Eigenvalues --- 0.01603 0.01606 0.01652 0.01665 0.01738 Eigenvalues --- 0.01918 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02160 Eigenvalues --- 0.02161 0.02163 0.02168 0.02186 0.02194 Eigenvalues --- 0.02200 0.02212 0.02220 0.02227 0.02287 Eigenvalues --- 0.02397 0.02453 0.02490 0.04057 0.04213 Eigenvalues --- 0.04637 0.05003 0.05370 0.05523 0.05554 Eigenvalues --- 0.05801 0.06421 0.07193 0.09634 0.12880 Eigenvalues --- 0.15664 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16412 Eigenvalues --- 0.17280 0.17782 0.18089 0.21989 0.22066 Eigenvalues --- 0.22382 0.22866 0.23328 0.23554 0.23657 Eigenvalues --- 0.23799 0.24427 0.24536 0.24659 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25291 0.26432 0.28178 0.28856 Eigenvalues --- 0.29265 0.30118 0.31750 0.32309 0.33940 Eigenvalues --- 0.34339 0.34394 0.34476 0.34614 0.34692 Eigenvalues --- 0.35230 0.35345 0.35368 0.35386 0.35434 Eigenvalues --- 0.35456 0.35523 0.35746 0.35786 0.35826 Eigenvalues --- 0.35944 0.37959 0.40571 0.41137 0.41852 Eigenvalues --- 0.42309 0.42785 0.43910 0.44752 0.44774 Eigenvalues --- 0.45889 0.46055 0.46077 0.46363 0.46411 Eigenvalues --- 0.47214 0.47507 0.47629 0.48326 0.50268 Eigenvalues --- 0.51594 0.51822 0.52938 0.54914 0.57939 Eigenvalues --- 0.60775 0.63468 1.25454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.00512502D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63916 0.36084 Iteration 1 RMS(Cart)= 0.05634696 RMS(Int)= 0.00049951 Iteration 2 RMS(Cart)= 0.00104169 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31945 -0.00046 0.00029 -0.00168 -0.00139 3.31806 R2 3.26477 0.00012 0.00046 -0.00097 -0.00050 3.26426 R3 2.58002 0.00009 0.00028 -0.00059 -0.00031 2.57971 R4 2.54991 0.00046 -0.00093 0.00286 0.00193 2.55184 R5 2.66628 0.00001 -0.00043 0.00108 0.00065 2.66694 R6 1.84439 0.00042 0.00182 -0.00403 -0.00221 1.84218 R7 2.57428 -0.00078 -0.00033 -0.00013 -0.00046 2.57381 R8 2.55630 0.00018 0.00086 -0.00194 -0.00108 2.55523 R9 2.74246 0.00031 -0.00104 0.00312 0.00208 2.74454 R10 2.50292 0.00013 -0.00017 0.00056 0.00039 2.50331 R11 2.57720 -0.00005 -0.00021 0.00046 0.00025 2.57745 R12 2.50067 -0.00037 -0.00128 0.00283 0.00155 2.50222 R13 2.46482 0.00050 -0.00014 0.00087 0.00073 2.46555 R14 2.61962 0.00008 -0.00020 0.00060 0.00041 2.62003 R15 2.19917 0.00003 -0.00015 0.00038 0.00024 2.19941 R16 2.04354 -0.00011 0.00021 -0.00073 -0.00052 2.04302 R17 2.04219 -0.00006 0.00051 -0.00138 -0.00087 2.04132 R18 2.95469 0.00034 0.00044 -0.00030 0.00015 2.95484 R19 2.06176 -0.00023 0.00059 -0.00190 -0.00131 2.06044 R20 2.06059 -0.00023 0.00048 -0.00163 -0.00114 2.05945 R21 2.97777 0.00102 0.00113 -0.00027 0.00086 2.97864 R22 2.89518 -0.00025 -0.00013 -0.00023 -0.00035 2.89482 R23 2.91554 0.00007 0.00041 -0.00086 -0.00046 2.91509 R24 2.85445 0.00055 0.00035 0.00025 0.00060 2.85505 R25 2.06555 0.00004 0.00049 -0.00114 -0.00065 2.06490 R26 2.06339 -0.00003 0.00057 -0.00148 -0.00091 2.06248 R27 2.06590 0.00005 0.00095 -0.00229 -0.00134 2.06456 R28 2.06442 0.00000 0.00073 -0.00182 -0.00110 2.06333 R29 2.59486 -0.00014 -0.00003 -0.00014 -0.00016 2.59470 R30 2.04035 -0.00002 0.00042 -0.00110 -0.00068 2.03968 R31 2.78512 0.00016 0.00008 0.00008 0.00016 2.78529 R32 2.70715 0.00008 0.00031 -0.00064 -0.00033 2.70682 R33 2.65751 -0.00003 -0.00024 0.00056 0.00032 2.65783 R34 2.65618 -0.00005 -0.00028 0.00063 0.00035 2.65653 R35 2.62223 0.00017 0.00027 -0.00044 -0.00018 2.62206 R36 2.04994 0.00000 0.00059 -0.00148 -0.00089 2.04905 R37 2.65681 -0.00011 -0.00023 0.00042 0.00019 2.65700 R38 2.04930 -0.00002 0.00045 -0.00115 -0.00071 2.04859 R39 2.65450 -0.00007 -0.00018 0.00035 0.00017 2.65467 R40 2.62460 0.00016 0.00028 -0.00049 -0.00021 2.62438 R41 2.04946 -0.00004 0.00040 -0.00107 -0.00067 2.04879 R42 2.04717 -0.00001 0.00038 -0.00098 -0.00060 2.04658 R43 2.64464 -0.00016 0.00004 -0.00033 -0.00029 2.64435 R44 2.64358 0.00034 0.00026 -0.00015 0.00011 2.64369 R45 2.62592 -0.00013 0.00012 -0.00050 -0.00038 2.62555 R46 2.04406 0.00009 0.00031 -0.00060 -0.00029 2.04377 R47 2.62557 -0.00012 0.00007 -0.00035 -0.00028 2.62529 R48 2.63468 0.00012 0.00018 -0.00029 -0.00011 2.63457 R49 2.04816 -0.00002 0.00041 -0.00105 -0.00064 2.04752 R50 2.62286 0.00000 0.00009 -0.00020 -0.00011 2.62275 R51 2.04864 0.00002 0.00046 -0.00113 -0.00067 2.04798 A1 1.55765 0.00018 -0.00028 0.00113 0.00085 1.55849 A2 1.86616 -0.00022 0.00070 -0.00263 -0.00193 1.86423 A3 1.90794 0.00047 0.00028 0.00045 0.00073 1.90866 A4 2.10442 -0.00009 -0.00119 0.00281 0.00162 2.10605 A5 2.27028 -0.00038 0.00090 -0.00317 -0.00227 2.26802 A6 1.78799 -0.00087 -0.00152 0.00144 -0.00009 1.78790 A7 1.78828 -0.00085 -0.00125 0.00088 -0.00037 1.78792 A8 1.96608 0.00032 0.00057 -0.00046 0.00011 1.96619 A9 2.01014 0.00102 0.00193 -0.00197 -0.00004 2.01010 A10 2.12287 -0.00054 -0.00082 0.00049 -0.00033 2.12254 A11 2.15015 -0.00048 -0.00112 0.00148 0.00036 2.15052 A12 1.93042 0.00023 0.00056 -0.00079 -0.00023 1.93019 A13 2.14539 0.00001 0.00031 -0.00057 -0.00026 2.14513 A14 2.20734 -0.00024 -0.00087 0.00134 0.00048 2.20782 A15 1.97530 0.00037 0.00049 -0.00029 0.00020 1.97550 A16 1.90096 -0.00026 0.00024 -0.00129 -0.00106 1.89991 A17 1.85414 -0.00021 -0.00152 0.00211 0.00058 1.85472 A18 1.92148 0.00011 0.00059 -0.00003 0.00056 1.92204 A19 1.91404 -0.00015 -0.00003 -0.00077 -0.00080 1.91324 A20 1.89539 0.00012 0.00017 0.00036 0.00053 1.89592 A21 1.92257 -0.00067 -0.00030 -0.00134 -0.00165 1.92092 A22 1.91908 0.00086 0.00109 0.00171 0.00281 1.92189 A23 1.86946 -0.00031 -0.00195 0.00133 -0.00062 1.86884 A24 1.90745 0.00029 0.00094 0.00042 0.00136 1.90881 A25 1.91435 0.00073 0.00046 0.00104 0.00150 1.91586 A26 1.93076 -0.00092 -0.00029 -0.00317 -0.00346 1.92730 A27 1.94719 -0.00018 0.00027 -0.00022 0.00004 1.94723 A28 1.93221 0.00110 0.00204 0.00108 0.00313 1.93533 A29 1.88359 -0.00039 -0.00044 -0.00195 -0.00239 1.88120 A30 1.91172 -0.00056 -0.00052 0.00080 0.00027 1.91199 A31 1.89973 0.00017 -0.00075 -0.00025 -0.00100 1.89873 A32 1.88798 -0.00015 -0.00067 0.00050 -0.00017 1.88781 A33 1.92369 0.00005 0.00011 -0.00006 0.00004 1.92373 A34 1.92623 0.00005 0.00036 -0.00063 -0.00027 1.92596 A35 1.93180 -0.00010 -0.00030 0.00028 -0.00002 1.93177 A36 1.89722 -0.00003 0.00002 0.00000 0.00002 1.89724 A37 1.89503 0.00000 -0.00030 0.00064 0.00034 1.89537 A38 1.88897 0.00002 0.00010 -0.00021 -0.00010 1.88887 A39 1.97976 -0.00031 -0.00015 -0.00039 -0.00054 1.97922 A40 2.13263 0.00011 -0.00080 0.00214 0.00133 2.13396 A41 2.17058 0.00019 0.00089 -0.00188 -0.00100 2.16958 A42 1.93156 0.00013 0.00036 -0.00068 -0.00032 1.93124 A43 2.10602 -0.00009 0.00026 -0.00089 -0.00064 2.10538 A44 2.24534 -0.00003 -0.00063 0.00156 0.00093 2.24627 A45 1.98967 -0.00032 -0.00050 0.00040 -0.00010 1.98956 A46 2.08677 0.00031 0.00016 0.00041 0.00057 2.08734 A47 2.20667 0.00001 0.00034 -0.00081 -0.00047 2.20620 A48 2.11681 -0.00012 0.00036 -0.00121 -0.00085 2.11596 A49 2.09573 0.00018 0.00013 0.00012 0.00025 2.09598 A50 2.07064 -0.00006 -0.00049 0.00108 0.00060 2.07124 A51 2.11086 0.00002 0.00026 -0.00058 -0.00032 2.11054 A52 2.09720 -0.00004 -0.00043 0.00094 0.00051 2.09771 A53 2.07497 0.00001 0.00016 -0.00034 -0.00018 2.07479 A54 2.09316 0.00000 0.00045 -0.00112 -0.00068 2.09249 A55 2.09977 0.00002 0.00028 -0.00062 -0.00035 2.09943 A56 2.09021 -0.00002 -0.00072 0.00175 0.00102 2.09124 A57 2.09605 0.00003 0.00039 -0.00090 -0.00051 2.09554 A58 2.09927 -0.00004 0.00053 -0.00141 -0.00088 2.09839 A59 2.08786 0.00001 -0.00092 0.00231 0.00139 2.08925 A60 2.09411 -0.00001 0.00065 -0.00167 -0.00102 2.09309 A61 2.09028 -0.00001 -0.00074 0.00182 0.00108 2.09136 A62 2.09879 0.00002 0.00009 -0.00015 -0.00006 2.09873 A63 2.10969 0.00004 0.00005 -0.00002 0.00003 2.10972 A64 2.08187 0.00003 -0.00034 0.00098 0.00064 2.08251 A65 2.09160 -0.00006 0.00029 -0.00097 -0.00068 2.09092 A66 2.10507 -0.00069 -0.00112 0.00106 -0.00007 2.10500 A67 2.13849 0.00065 0.00106 -0.00096 0.00010 2.13858 A68 2.03950 0.00004 0.00006 0.00001 0.00006 2.03956 A69 2.09480 -0.00001 0.00035 -0.00097 -0.00062 2.09418 A70 2.08904 -0.00005 -0.00017 0.00024 0.00006 2.08911 A71 2.09934 0.00006 -0.00018 0.00074 0.00055 2.09989 A72 2.07060 -0.00007 0.00044 -0.00126 -0.00082 2.06978 A73 2.07497 -0.00004 0.00003 -0.00016 -0.00012 2.07485 A74 2.13762 0.00011 -0.00048 0.00142 0.00094 2.13856 A75 2.06240 -0.00002 0.00025 -0.00069 -0.00044 2.06195 A76 2.09837 0.00005 -0.00050 0.00144 0.00094 2.09931 A77 2.12242 -0.00003 0.00026 -0.00075 -0.00050 2.12192 A78 2.08031 0.00000 0.00015 -0.00031 -0.00017 2.08014 A79 2.12235 -0.00004 0.00018 -0.00066 -0.00048 2.12188 A80 2.08052 0.00004 -0.00033 0.00098 0.00064 2.08117 A81 2.08125 0.00034 0.00087 -0.00134 -0.00047 2.08078 A82 2.05019 -0.00021 -0.00054 0.00080 0.00025 2.05044 A83 2.15174 -0.00013 -0.00033 0.00056 0.00023 2.15197 A84 3.14137 -0.00011 -0.00063 -0.00269 -0.00331 3.13805 A85 3.14158 0.00013 0.00102 0.00261 0.00363 3.14522 D1 -0.00164 0.00011 0.00035 0.00468 0.00503 0.00339 D2 3.11891 -0.00012 -0.00212 -0.00196 -0.00408 3.11483 D3 0.00721 -0.00007 -0.00017 -0.00317 -0.00333 0.00388 D4 -3.11168 -0.00003 0.00021 -0.00228 -0.00207 -3.11375 D5 1.19784 0.00008 -0.01103 0.03046 0.01943 1.21727 D6 -0.90537 -0.00041 -0.01270 0.02970 0.01700 -0.88837 D7 -3.00425 0.00040 -0.01180 0.03175 0.01995 -2.98431 D8 0.00311 -0.00004 -0.00004 -0.00131 -0.00135 0.00176 D9 3.11272 0.00001 -0.00026 0.00147 0.00122 3.11394 D10 -0.00415 0.00000 -0.00030 0.00117 0.00087 -0.00328 D11 -3.13736 0.00004 -0.00061 0.00300 0.00238 -3.13497 D12 -3.10976 -0.00006 0.00000 -0.00213 -0.00212 -3.11188 D13 0.04023 -0.00002 -0.00032 -0.00029 -0.00061 0.03962 D14 -1.57295 0.00012 -0.00049 0.00404 0.00355 -1.56940 D15 2.56692 -0.00010 -0.00175 0.00522 0.00347 2.57039 D16 0.52833 0.00001 -0.00125 0.00432 0.00307 0.53140 D17 1.52920 0.00019 -0.00078 0.00758 0.00681 1.53600 D18 -0.61412 -0.00002 -0.00204 0.00877 0.00672 -0.60740 D19 -2.65272 0.00009 -0.00154 0.00787 0.00633 -2.64639 D20 -0.00118 0.00006 0.00036 0.00110 0.00146 0.00027 D21 3.13327 0.00001 -0.00005 0.00044 0.00039 3.13366 D22 -0.00120 -0.00006 -0.00053 -0.00043 -0.00096 -0.00216 D23 -3.13553 -0.00001 -0.00012 0.00024 0.00012 -3.13540 D24 0.00317 0.00003 0.00047 -0.00045 0.00002 0.00318 D25 3.13600 -0.00001 0.00081 -0.00238 -0.00157 3.13443 D26 -0.00443 -0.00011 -0.00043 -0.00485 -0.00528 -0.00971 D27 -3.12445 0.00012 0.00213 0.00190 0.00401 -3.12044 D28 0.01031 0.00005 0.00030 0.00237 0.00267 0.01297 D29 3.13902 0.00004 -0.00011 0.00287 0.00276 -3.14141 D30 0.90542 -0.00045 -0.01207 0.02319 0.01112 0.91654 D31 3.01562 0.00038 -0.01031 0.02474 0.01442 3.03005 D32 -1.14810 -0.00011 -0.00979 0.02175 0.01196 -1.13614 D33 3.03732 -0.00044 -0.01099 0.02129 0.01031 3.04763 D34 -1.13566 0.00039 -0.00923 0.02284 0.01361 -1.12206 D35 0.98380 -0.00010 -0.00871 0.01985 0.01114 0.99494 D36 -1.16141 -0.00032 -0.01044 0.02124 0.01080 -1.15061 D37 0.94879 0.00051 -0.00868 0.02279 0.01410 0.96289 D38 3.06825 0.00002 -0.00816 0.01980 0.01164 3.07989 D39 -1.03999 -0.00004 -0.00139 -0.02984 -0.03123 -1.07122 D40 1.09385 -0.00011 -0.00043 -0.02822 -0.02864 1.06521 D41 -3.12619 0.00010 -0.00034 -0.02817 -0.02851 3.12848 D42 3.13088 0.00006 -0.00230 -0.02953 -0.03182 3.09906 D43 -1.01847 -0.00001 -0.00134 -0.02790 -0.02923 -1.04770 D44 1.04467 0.00020 -0.00125 -0.02785 -0.02910 1.01557 D45 1.02138 -0.00045 -0.00329 -0.02909 -0.03238 0.98900 D46 -3.12797 -0.00052 -0.00233 -0.02746 -0.02979 3.12543 D47 -1.06483 -0.00031 -0.00225 -0.02741 -0.02966 -1.09448 D48 -0.00788 0.00011 -0.00614 -0.02978 -0.03592 -0.04380 D49 -3.13196 -0.00004 -0.00584 -0.03736 -0.04320 3.10802 D50 2.07849 -0.00047 -0.00739 -0.03004 -0.03742 2.04107 D51 -1.04559 -0.00062 -0.00709 -0.03761 -0.04470 -1.09030 D52 -2.09930 -0.00023 -0.00611 -0.03086 -0.03697 -2.13627 D53 1.05980 -0.00037 -0.00581 -0.03844 -0.04425 1.01555 D54 1.00488 0.00044 0.00046 0.00420 0.00467 1.00955 D55 3.10068 0.00047 0.00079 0.00376 0.00455 3.10522 D56 -1.09177 0.00047 0.00096 0.00327 0.00423 -1.08754 D57 -1.14069 -0.00044 -0.00195 0.00242 0.00047 -1.14022 D58 0.95510 -0.00041 -0.00163 0.00197 0.00035 0.95545 D59 3.04584 -0.00042 -0.00146 0.00149 0.00003 3.04587 D60 3.08151 -0.00004 -0.00040 0.00150 0.00110 3.08261 D61 -1.10588 -0.00001 -0.00008 0.00106 0.00098 -1.10490 D62 0.98486 -0.00002 0.00009 0.00057 0.00066 0.98552 D63 2.37603 -0.00004 -0.00362 -0.00018 -0.00381 2.37222 D64 -0.78896 -0.00030 -0.00638 -0.00753 -0.01392 -0.80288 D65 -1.75273 0.00010 -0.00226 0.00081 -0.00145 -1.75418 D66 1.36547 -0.00016 -0.00502 -0.00654 -0.01156 1.35391 D67 0.31557 -0.00010 -0.00385 0.00125 -0.00260 0.31297 D68 -2.84942 -0.00036 -0.00661 -0.00610 -0.01271 -2.86213 D69 -0.01132 0.00003 -0.00003 0.00123 0.00120 -0.01012 D70 -3.13899 0.00004 0.00041 0.00067 0.00108 -3.13791 D71 3.10527 -0.00002 -0.00043 0.00021 -0.00022 3.10504 D72 -0.02240 -0.00001 0.00001 -0.00035 -0.00034 -0.02274 D73 2.88471 -0.00003 0.00144 -0.00549 -0.00406 2.88066 D74 -0.26031 -0.00003 0.00116 -0.00487 -0.00371 -0.26403 D75 -0.27151 -0.00004 0.00096 -0.00490 -0.00394 -0.27545 D76 2.86665 -0.00005 0.00069 -0.00428 -0.00360 2.86305 D77 3.12741 0.00000 -0.00037 0.00102 0.00065 3.12805 D78 -0.03319 0.00000 -0.00070 0.00172 0.00102 -0.03217 D79 -0.01080 0.00001 -0.00010 0.00041 0.00031 -0.01049 D80 3.11179 0.00000 -0.00042 0.00111 0.00068 3.11247 D81 -3.13032 0.00000 0.00044 -0.00120 -0.00076 -3.13107 D82 0.00342 0.00000 0.00099 -0.00261 -0.00162 0.00179 D83 0.00793 0.00000 0.00017 -0.00060 -0.00043 0.00751 D84 -3.14152 -0.00001 0.00072 -0.00201 -0.00129 3.14037 D85 0.00590 0.00000 -0.00008 0.00024 0.00016 0.00606 D86 3.13843 0.00000 -0.00015 0.00023 0.00008 3.13851 D87 -3.11692 0.00001 0.00025 -0.00046 -0.00022 -3.11714 D88 0.01561 0.00000 0.00018 -0.00048 -0.00030 0.01530 D89 3.14115 -0.00001 0.00015 -0.00080 -0.00065 3.14050 D90 0.00201 -0.00001 0.00019 -0.00071 -0.00052 0.00149 D91 0.00857 -0.00001 0.00021 -0.00077 -0.00056 0.00801 D92 -3.13056 0.00000 0.00025 -0.00068 -0.00043 -3.13100 D93 3.13922 0.00001 -0.00007 0.00061 0.00053 3.13975 D94 0.00061 0.00001 -0.00046 0.00133 0.00088 0.00148 D95 -0.00484 0.00001 -0.00011 0.00052 0.00041 -0.00443 D96 3.13974 0.00000 -0.00050 0.00125 0.00075 3.14049 D97 -0.00021 0.00000 -0.00007 0.00014 0.00007 -0.00014 D98 -3.13390 0.00000 -0.00062 0.00155 0.00093 -3.13297 D99 3.13839 0.00001 0.00031 -0.00059 -0.00028 3.13811 D100 0.00470 0.00001 -0.00023 0.00082 0.00059 0.00529 D101 -3.12701 -0.00003 0.00035 -0.00277 -0.00242 -3.12944 D102 0.01147 -0.00009 -0.00077 -0.00200 -0.00277 0.00870 D103 -0.00197 0.00012 0.00008 0.00438 0.00446 0.00249 D104 3.13651 0.00006 -0.00104 0.00515 0.00411 3.14062 D105 -0.01183 -0.00016 -0.00085 -0.00096 -0.00180 -0.01363 D106 3.12601 0.00004 -0.00030 0.00350 0.00320 3.12921 D107 -3.13653 -0.00029 -0.00055 -0.00828 -0.00883 3.13783 D108 0.00130 -0.00009 0.00000 -0.00382 -0.00382 -0.00252 D109 -3.14050 -0.00004 0.00011 -0.00192 -0.00181 3.14088 D110 0.00131 -0.00006 -0.00008 -0.00206 -0.00215 -0.00084 D111 0.00423 0.00002 0.00123 -0.00269 -0.00146 0.00276 D112 -3.13715 0.00000 0.00104 -0.00284 -0.00180 -3.13895 D113 -3.14122 -0.00005 -0.00019 -0.00127 -0.00145 3.14051 D114 -0.00089 0.00001 -0.00024 0.00086 0.00062 -0.00027 D115 0.00016 -0.00003 0.00000 -0.00112 -0.00112 -0.00096 D116 3.14049 0.00003 -0.00005 0.00100 0.00095 3.14144 D117 -0.00085 0.00006 0.00007 0.00177 0.00184 0.00099 D118 -3.14157 0.00009 0.00019 0.00272 0.00291 -3.13866 D119 -3.14117 0.00000 0.00013 -0.00039 -0.00026 -3.14143 D120 0.00131 0.00004 0.00025 0.00056 0.00081 0.00211 D121 3.13801 0.00020 0.00047 0.00512 0.00559 -3.13959 D122 0.00011 0.00000 -0.00008 0.00075 0.00067 0.00078 D123 -0.00444 0.00017 0.00035 0.00420 0.00455 0.00011 D124 3.14085 -0.00003 -0.00019 -0.00018 -0.00037 3.14048 Item Value Threshold Converged? Maximum Force 0.001099 0.000002 NO RMS Force 0.000267 0.000001 NO Maximum Displacement 0.259021 0.000006 NO RMS Displacement 0.056359 0.000004 NO Predicted change in Energy=-7.766539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982308 7.965517 6.706480 2 9 0 -2.043958 10.754241 2.758188 3 9 0 2.403931 9.398090 -0.067727 4 8 0 1.094623 8.439976 4.467673 5 7 0 1.125313 11.245174 5.082244 6 7 0 2.130038 10.976608 5.961706 7 7 0 2.725382 12.664267 4.565511 8 7 0 -0.488506 7.377026 6.507525 9 7 0 3.760803 4.161920 12.005784 10 6 0 3.059771 11.851699 5.608687 11 6 0 1.504834 12.250551 4.261550 12 6 0 -0.102221 10.469195 5.100425 13 6 0 -0.049494 9.211735 4.172543 14 6 0 -1.353114 8.351242 4.383775 15 6 0 -1.382122 7.126376 3.446507 16 6 0 -1.469217 7.892711 5.818650 17 6 0 -2.192047 7.257087 8.069358 18 6 0 -0.869269 7.016228 7.790926 19 6 0 2.981545 4.649959 11.292212 20 6 0 0.121664 6.417311 8.702936 21 6 0 -0.121880 6.324067 10.085011 22 6 0 0.808707 5.744562 10.935555 23 6 0 2.017652 5.247721 10.417385 24 6 0 2.276138 5.343319 9.039891 25 6 0 1.336216 5.922095 8.197139 26 6 0 0.069602 9.651601 2.710020 27 6 0 1.199643 9.317591 1.955320 28 6 0 1.300783 9.735588 0.634175 29 6 0 0.311858 10.485651 0.010132 30 6 0 -0.821049 10.824339 0.748703 31 6 0 -0.918923 10.405278 2.068198 32 1 0 4.007657 11.910857 6.125245 33 1 0 0.868745 12.643533 3.481914 34 1 0 0.948073 8.042920 5.345840 35 1 0 -2.212820 8.987051 4.158732 36 1 0 -2.741555 7.041808 8.973069 37 1 0 -1.038608 6.722504 10.505235 38 1 0 0.611581 5.680660 11.999630 39 1 0 3.208151 4.961777 8.638384 40 1 0 1.534122 5.987508 7.134385 41 1 0 1.992637 8.736705 2.406333 42 1 0 0.428610 10.792421 -1.022453 43 1 0 -1.627429 11.405269 0.316535 44 1 0 -0.931609 11.114864 4.810479 45 1 0 -0.249896 10.155634 6.133655 46 1 0 -0.500056 6.504880 3.610505 47 1 0 -2.274465 6.524865 3.634922 48 1 0 -1.396895 7.441028 2.401066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924072 0.000000 3 F 8.772327 5.441384 0.000000 4 O 4.675333 4.257799 4.816858 0.000000 5 N 5.501531 3.960623 5.618611 2.871894 0.000000 6 N 5.979752 5.266328 6.238653 3.120692 1.362003 7 N 7.696735 5.446211 5.677864 4.529192 2.200240 8 N 2.570011 5.280392 7.462227 2.792339 4.427009 9 N 9.381872 12.754292 13.229824 9.068263 10.249570 10 C 7.267343 5.947924 6.218682 4.099216 2.094550 11 C 6.668855 4.134363 5.261896 3.838129 1.352167 12 C 4.140376 3.055760 5.842762 2.439373 1.452348 13 C 4.071276 2.890953 4.902440 1.411282 2.518453 14 C 2.863217 2.982315 5.918374 2.450782 3.873669 15 C 3.727221 3.751428 5.643113 2.983721 5.091892 16 C 1.755844 4.229078 7.205336 2.949223 4.302661 17 C 1.727374 6.360860 9.587443 5.017326 5.986031 18 C 2.557755 6.378172 8.839996 4.114358 5.403637 19 C 8.221278 11.633894 12.325850 8.031129 9.246953 20 C 4.002177 7.670652 9.540352 4.793254 6.117597 21 C 4.721322 8.775144 10.904468 6.124658 7.127444 22 C 6.098321 10.005194 11.703214 7.012881 8.038546 23 C 6.793882 10.270430 11.283277 6.814804 8.076474 24 C 6.322341 9.348855 9.970266 5.647163 7.198560 25 C 5.004727 8.022306 9.029428 4.506330 6.171080 26 C 5.303652 2.384380 3.637202 2.368132 3.046548 27 C 6.472274 3.637239 2.355740 2.663297 3.674065 28 C 7.638776 4.091011 1.350373 4.051767 4.700528 29 C 7.876781 3.629576 2.359157 4.966606 5.192775 30 C 6.952626 2.353391 3.619563 4.815155 4.769173 31 C 5.632375 1.365125 4.076513 3.697872 3.737486 32 H 8.047556 7.021173 6.873052 4.824969 3.136700 33 H 6.863838 3.546413 5.048727 4.323497 2.140629 34 H 4.159955 4.795775 5.767384 0.974838 3.217970 35 H 2.850730 2.261194 6.272663 3.366588 4.134626 36 H 2.459396 7.272795 10.666025 6.080274 6.910823 37 H 4.444502 8.791039 11.436668 6.629672 7.385522 38 H 6.793677 10.871861 12.753545 8.036015 8.892579 39 H 7.146782 9.783353 9.804285 5.827495 7.514348 40 H 4.949118 7.394288 8.016175 3.649536 5.658751 41 H 6.620881 4.526406 2.593756 2.267950 3.768974 42 H 8.908543 4.517554 2.599530 6.009912 6.160983 43 H 7.382342 2.561055 4.519766 5.782254 5.505924 44 H 4.209343 2.362047 6.153863 3.373152 2.078886 45 H 3.548354 3.869207 6.787769 2.743485 2.045425 46 H 4.228486 4.600776 5.507558 2.649969 5.222857 47 H 3.465687 4.325438 6.622116 3.963821 5.994544 48 H 4.617923 3.394644 4.936731 3.387687 5.293561 6 7 8 9 10 6 N 0.000000 7 N 2.269799 0.000000 8 N 4.484605 6.485015 0.000000 9 N 9.253661 11.345468 7.656656 0.000000 10 C 1.324692 1.363928 5.781079 10.027312 0.000000 11 C 2.214574 1.324119 5.724426 11.423156 2.095636 12 C 2.445864 3.619366 3.419160 10.118727 3.488243 13 C 3.326596 4.446835 3.001837 10.068696 4.324286 14 C 4.638401 5.938800 2.491377 10.089478 5.764301 15 C 5.786689 6.985127 3.198626 10.416280 6.836235 16 C 4.741890 6.475551 1.304713 8.919223 6.019086 17 C 6.079264 8.105285 2.314252 7.778942 7.399118 18 C 5.294005 7.431363 1.386461 6.881109 6.601613 19 C 8.316600 10.466291 6.509330 1.163877 9.174618 20 C 5.686396 7.932345 2.472487 5.407303 6.909372 21 C 6.612028 8.875242 3.747204 4.841433 7.791989 22 C 7.338896 9.598616 4.894400 3.516392 8.410703 23 C 7.258502 9.473672 5.108989 2.596257 8.235418 24 C 6.421099 8.591750 4.265219 3.520860 7.399071 25 C 5.583495 7.783019 2.881185 4.845886 6.695590 26 C 4.071179 4.424045 4.461639 11.409329 4.709970 27 C 4.434985 4.510123 5.228595 11.582413 4.819634 28 C 5.532664 5.105100 6.577280 12.900812 5.684869 29 C 6.242439 5.596690 7.247085 13.992157 6.384429 30 C 5.992286 5.525443 6.720014 13.860125 6.303624 31 C 4.978150 4.961911 5.391029 12.634672 5.518804 32 H 2.103573 2.155139 6.396659 9.730760 1.081120 33 H 3.243280 2.149817 6.223548 12.367623 3.154482 34 H 3.222244 5.012444 1.963844 8.205392 4.362929 35 H 5.105827 6.170351 3.329004 10.979174 6.173232 36 H 6.948624 8.995889 3.356711 7.731221 8.252848 37 H 6.984367 9.206112 4.088117 5.642923 8.190331 38 H 8.173696 10.416576 5.852441 3.496313 9.215178 39 H 6.671216 8.726380 4.902984 3.504936 7.528087 40 H 5.159594 7.252402 2.532733 5.658746 6.248527 41 H 4.204368 4.541443 4.982426 10.779820 4.593151 42 H 7.190775 6.324896 8.319050 14.993398 7.212288 43 H 6.794869 6.211749 7.473435 14.769484 7.083503 44 H 3.273854 3.979227 4.128891 11.051451 4.136566 45 H 2.523420 4.195783 2.813784 9.300119 3.755811 46 H 5.695778 7.018086 3.025475 9.701809 6.727077 47 H 6.680687 7.972247 3.488220 10.586751 7.792623 48 H 6.133330 6.997158 4.206218 11.384419 7.043062 11 12 13 14 15 11 C 0.000000 12 C 2.541567 0.000000 13 C 3.414419 1.563634 0.000000 14 C 4.836054 2.562040 1.576227 0.000000 15 C 5.937674 3.943099 2.579098 1.542598 0.000000 16 C 5.500936 3.003797 2.542656 1.510826 2.494377 17 C 7.287043 4.847635 4.857607 3.935035 4.695084 18 C 6.744700 4.444112 4.311029 3.691211 4.375971 19 C 10.458483 9.039432 8.982576 8.956297 9.312857 20 C 7.460948 5.426414 5.325651 4.956834 5.513093 21 C 8.466528 6.482944 6.580360 6.174906 6.804531 22 C 9.346380 7.563113 7.648276 7.375233 7.924329 23 C 9.337928 7.747755 7.680139 7.576170 7.980034 24 C 8.434293 6.888439 6.638093 6.625593 6.917233 25 C 7.454304 5.686375 5.379525 5.260703 5.604298 26 C 3.349877 2.532197 1.531875 2.552747 3.004443 27 C 3.743540 3.593428 2.547082 3.653463 3.700077 28 C 4.418656 4.738564 3.823313 4.797821 4.681365 29 C 4.755273 5.107134 4.367963 5.143597 5.095387 30 C 4.447910 4.424966 3.862444 4.428663 4.611711 31 C 3.753721 3.140938 2.570743 3.125617 3.586849 32 H 3.138929 4.474342 5.249646 6.666442 7.688733 33 H 1.080221 2.879253 3.619029 4.916683 5.958748 34 H 4.380619 2.655213 1.933363 2.513184 3.142822 35 H 4.947924 2.745572 2.175006 1.092699 2.158572 36 H 8.207388 5.806069 5.916149 4.970312 5.691933 37 H 8.718486 6.642777 6.875871 6.342237 7.078613 38 H 10.190154 8.428440 8.612131 8.306219 8.900610 39 H 8.670881 7.335350 6.972670 7.098965 7.260281 40 H 6.890555 5.186534 4.655748 4.635647 4.837556 41 H 4.003360 3.827281 2.741432 3.905497 3.881252 42 H 5.586152 6.154339 5.451159 6.193642 6.057246 43 H 5.107711 5.107651 4.708531 5.093601 5.307148 44 H 2.743604 1.090340 2.192485 2.827958 4.239270 45 H 3.312480 1.089812 2.185650 2.744996 4.204653 46 H 6.120144 4.253696 2.801063 2.175938 1.091418 47 H 6.889066 4.735407 3.529702 2.178375 1.092516 48 H 5.917173 4.258230 2.844121 2.182096 1.091866 16 17 18 19 20 16 C 0.000000 17 C 2.447895 0.000000 18 C 2.240097 1.373055 0.000000 19 C 7.764316 6.629477 5.717254 0.000000 20 C 3.609268 2.541634 1.473910 4.243442 0.000000 21 C 4.741076 3.036276 2.510080 3.727093 1.406463 22 C 5.998850 4.416712 3.784367 2.458980 2.430886 23 C 6.348432 5.222294 4.284882 1.432387 2.811058 24 C 5.559090 4.956725 3.775199 2.459938 2.430793 25 C 4.172648 3.774543 2.495255 3.728929 1.405776 26 C 3.889118 6.290569 5.800196 10.351322 6.810168 27 C 4.906975 7.289080 6.605373 10.589594 7.423206 28 C 6.160184 8.580488 7.957583 11.928216 8.803760 29 C 6.605637 9.035723 8.600738 12.979516 9.599604 30 C 5.892277 8.258142 8.006056 12.796416 9.142233 31 C 4.547714 6.895351 6.651145 11.550747 7.810662 32 H 6.799680 7.992088 7.107481 8.970568 7.205865 33 H 5.787634 7.708884 7.297591 11.373737 8.159843 34 H 2.467671 4.230300 3.214851 7.141885 3.820425 35 H 2.122699 4.276236 4.345354 9.832513 5.718668 36 H 3.506172 1.079351 2.214401 6.622178 2.942956 37 H 4.849628 2.747672 2.735402 4.590904 2.165099 38 H 6.886756 5.078631 4.657236 2.679462 3.413336 39 H 6.198310 5.895284 4.643738 2.681675 3.413085 40 H 3.792229 4.046028 2.695477 4.601260 2.154094 41 H 4.933625 7.195185 6.335959 9.830476 6.966156 42 H 7.668816 10.100864 9.675730 13.996366 10.668598 43 H 6.529652 8.810928 8.700862 13.687305 9.913161 44 H 3.418727 5.204943 5.068112 9.955934 6.190930 45 H 2.589748 3.990047 3.603615 8.207641 4.551299 46 H 2.782310 4.828045 4.227732 8.635445 5.130990 47 H 2.699647 4.495238 4.414565 9.474967 5.606939 48 H 3.448061 5.726747 5.432258 10.296275 6.562590 21 22 23 24 25 21 C 0.000000 22 C 1.387532 0.000000 23 C 2.417972 1.406022 0.000000 24 C 2.793678 2.430615 1.404793 0.000000 25 C 2.419026 2.794406 2.418394 1.388764 0.000000 26 C 8.093185 9.136228 9.088044 7.968524 6.754407 27 C 8.763531 9.672847 9.425472 8.194194 7.106922 28 C 10.147943 11.058429 10.787310 9.534118 8.470089 29 C 10.909175 11.920136 11.775252 10.575373 9.428809 30 C 10.387874 11.499226 11.516957 10.410473 9.174148 31 C 9.031104 10.165480 10.243670 9.188925 7.921395 32 H 7.996564 8.449589 8.171901 7.390932 6.877108 33 H 9.193360 10.156582 10.203861 9.282510 8.223722 34 H 5.153542 6.045393 5.888777 4.764201 3.574697 35 H 6.825268 8.097449 8.429129 7.566587 6.188565 36 H 2.935007 4.258939 5.287234 5.297790 4.299307 37 H 1.084311 2.134038 3.394617 3.877747 3.407015 38 H 2.148885 1.084065 2.160549 3.412419 3.878444 39 H 3.877843 3.412781 2.159605 1.084172 2.149662 40 H 3.400266 3.877388 3.399878 2.143950 1.083001 41 H 8.321904 9.116042 8.737882 7.456509 6.471966 42 H 11.985198 12.985349 12.811660 11.591240 10.466360 43 H 11.113433 12.277701 12.378577 11.317332 10.047502 44 H 7.171337 8.329790 8.634749 7.841447 6.601314 45 H 5.505498 6.605789 6.897806 6.163233 4.969565 46 H 6.488061 7.479793 7.365658 6.207634 4.974811 47 H 6.802763 7.963295 8.127433 7.163640 5.849288 48 H 7.868689 8.976646 8.985048 7.871820 6.585705 26 27 28 29 30 26 C 0.000000 27 C 1.399331 0.000000 28 C 2.414952 1.389380 0.000000 29 C 2.836145 2.436449 1.389243 0.000000 30 C 2.452618 2.794532 2.387606 1.394157 0.000000 31 C 1.398979 2.384140 2.726169 2.399358 1.387897 32 H 5.681222 5.656699 6.496985 7.285928 7.307812 33 H 3.191568 3.674489 4.092971 4.125512 3.692602 34 H 3.210470 3.630936 5.018896 5.902668 5.656833 35 H 2.783855 4.075437 5.032715 5.082390 4.115939 36 H 7.344346 8.364271 9.650601 10.075595 9.253976 37 H 8.400781 9.211150 10.582498 11.230860 10.585948 38 H 10.117261 10.698656 12.086811 12.919978 12.453643 39 H 8.184769 8.226212 9.512870 10.646522 10.623142 40 H 5.928357 6.166364 7.507016 8.513648 8.349772 41 H 2.151122 1.081518 2.148715 3.409635 3.875923 42 H 3.919401 3.411268 2.149883 1.083499 2.167869 43 H 3.418191 3.877673 3.385727 2.168043 1.083742 44 H 2.748725 3.990533 4.932290 4.998545 4.073653 45 H 3.475256 4.501328 5.729338 6.158085 5.456289 46 H 3.322234 3.679667 4.747529 5.428482 5.191403 47 H 4.015790 4.763382 5.665300 5.959529 5.378490 48 H 2.670712 3.234531 3.957825 4.231564 3.809029 31 32 33 34 35 31 C 0.000000 32 H 6.557254 0.000000 33 H 3.194391 4.168546 0.000000 34 H 4.450769 4.992941 4.964489 0.000000 35 H 2.838287 7.149136 4.829492 3.505974 0.000000 36 H 7.893805 8.795999 8.635182 5.269950 5.219326 37 H 9.206560 8.459794 9.382091 5.684167 6.839960 38 H 11.103954 9.211791 11.004509 7.068693 8.965999 39 H 9.477963 7.432684 9.543132 5.044030 8.102903 40 H 7.155443 6.497908 7.621413 2.786945 5.647242 41 H 3.372780 5.288275 4.205153 3.195802 4.562833 42 H 3.393795 8.071559 4.889750 6.955915 6.089433 43 H 2.137823 8.108694 4.217085 6.575143 4.577438 44 H 2.832627 5.172868 2.709832 3.640969 2.567852 45 H 4.127694 4.605175 3.804304 2.553300 3.019764 46 H 4.215122 7.474489 6.290724 2.733868 3.065173 47 H 4.398831 8.641509 6.880500 3.951770 2.518042 48 H 3.020933 7.940911 5.776454 3.812197 2.478974 36 37 38 39 40 36 H 0.000000 37 H 2.312903 0.000000 38 H 4.717660 2.458003 0.000000 39 H 6.311699 4.961879 4.307777 0.000000 40 H 4.772182 4.303695 4.961436 2.473158 0.000000 41 H 8.270868 8.879057 10.162581 7.386881 5.488424 42 H 11.136763 12.312780 13.990648 11.621275 9.531178 43 H 9.757901 11.228740 13.201477 11.582512 9.264481 44 H 6.098593 7.192671 9.143079 8.345714 6.145742 45 H 4.895565 5.614193 7.428136 6.723682 4.643001 46 H 5.836926 6.919155 8.502500 6.435180 4.101620 47 H 5.383420 6.983381 8.888773 7.585312 5.200032 48 H 6.720023 8.143845 9.963197 8.139857 5.753946 41 42 43 44 45 41 H 0.000000 42 H 4.292869 0.000000 43 H 4.959169 2.528985 0.000000 44 H 4.470656 5.998105 4.556756 0.000000 45 H 4.575504 7.216352 6.107214 1.770776 0.000000 46 H 3.555923 6.380417 6.011240 4.783108 4.444870 47 H 4.960829 6.870938 5.937060 4.924762 4.850261 48 H 3.628737 5.126869 4.484821 4.418012 4.755724 46 47 48 46 H 0.000000 47 H 1.774690 0.000000 48 H 1.772973 1.769713 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): 0.2269341 0.0714410 0.0646939 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 3103.6191201353 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.011949 0.005331 -0.011236 Rot= 1.000000 -0.000390 0.000302 -0.000078 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3185 1685. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3328 3053. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43243495 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000071904 0.000348470 -0.000208182 2 9 0.000077274 0.000807777 0.000040866 3 9 -0.000221786 0.000056569 0.000073799 4 8 0.000292759 0.001571960 -0.002075581 5 7 0.000543824 -0.000309166 0.000845410 6 7 -0.000271568 -0.000731974 0.000526991 7 7 -0.000192508 0.000364479 -0.000428952 8 7 -0.000246016 0.000096324 0.000851671 9 7 -0.000090809 0.000139340 -0.000201739 10 6 -0.001633964 0.000066051 -0.000977611 11 6 0.001063620 0.000298299 0.000526814 12 6 0.000652760 -0.000282733 -0.000631778 13 6 0.000124667 -0.000313520 -0.000163143 14 6 0.000031676 -0.000014754 0.000343338 15 6 -0.000021369 0.000022658 0.000291814 16 6 -0.000657419 -0.000029832 -0.000247185 17 6 0.000231814 -0.000104420 -0.000413956 18 6 0.000208902 -0.000037971 0.000127868 19 6 0.000193201 -0.000291901 0.000443783 20 6 0.000093552 0.000003471 -0.000005179 21 6 0.000241591 -0.000080780 -0.000408878 22 6 0.000299964 -0.000083807 -0.000375960 23 6 0.000103939 0.000014653 0.000012168 24 6 -0.000358916 0.000083907 0.000362309 25 6 -0.000397119 0.000089727 0.000143563 26 6 -0.000146698 -0.000234926 -0.000164120 27 6 -0.000040800 0.000200591 0.000227630 28 6 0.000250773 0.000025048 -0.000162398 29 6 0.000209510 -0.000200311 0.000093076 30 6 -0.000011364 -0.000063537 0.000234169 31 6 0.000101061 0.000098264 0.000007528 32 1 0.000069176 -0.000001867 0.000025762 33 1 -0.000005580 0.000170024 -0.000291268 34 1 0.000104204 -0.001190218 0.001405186 35 1 -0.000026376 -0.000316447 0.000129274 36 1 -0.000098711 -0.000095985 0.000195232 37 1 -0.000278544 0.000161806 0.000040187 38 1 0.000075427 -0.000062731 0.000231916 39 1 0.000194445 -0.000075557 0.000030526 40 1 -0.000017579 0.000101606 -0.000265383 41 1 0.000126654 -0.000112232 0.000095462 42 1 0.000073405 0.000050251 -0.000191009 43 1 -0.000207110 0.000128833 -0.000089490 44 1 -0.000385430 0.000497175 -0.000338246 45 1 -0.000040718 -0.000191744 0.000441867 46 1 0.000337314 -0.000221569 0.000018084 47 1 -0.000375899 -0.000359003 0.000103073 48 1 -0.000047134 0.000009705 -0.000229310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075581 RMS 0.000418649 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 0.001734973 RMS 0.000331612 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.28D-05 DEPred=-7.77D-05 R=-6.80D-01 Trust test=-6.80D-01 RLast= 1.47D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00230 0.00273 0.00627 0.00789 Eigenvalues --- 0.00860 0.01067 0.01129 0.01230 0.01512 Eigenvalues --- 0.01602 0.01622 0.01653 0.01700 0.01738 Eigenvalues --- 0.01922 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02115 0.02126 0.02129 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02286 0.02395 Eigenvalues --- 0.02452 0.02490 0.02685 0.04032 0.04206 Eigenvalues --- 0.04801 0.05033 0.05372 0.05522 0.05555 Eigenvalues --- 0.05794 0.06409 0.07357 0.09626 0.12838 Eigenvalues --- 0.15701 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16096 0.16724 Eigenvalues --- 0.17641 0.17880 0.20106 0.21812 0.22045 Eigenvalues --- 0.22377 0.22548 0.23094 0.23553 0.23604 Eigenvalues --- 0.23757 0.24411 0.24430 0.24639 0.24995 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25121 0.25324 0.26621 0.28175 0.29035 Eigenvalues --- 0.29264 0.30405 0.31581 0.32387 0.34215 Eigenvalues --- 0.34376 0.34447 0.34590 0.34683 0.34924 Eigenvalues --- 0.35229 0.35348 0.35380 0.35392 0.35451 Eigenvalues --- 0.35487 0.35588 0.35745 0.35790 0.35909 Eigenvalues --- 0.36050 0.37819 0.40603 0.41133 0.41857 Eigenvalues --- 0.42310 0.42800 0.43834 0.44761 0.44827 Eigenvalues --- 0.45715 0.46055 0.46077 0.46374 0.46453 Eigenvalues --- 0.47217 0.47492 0.47706 0.48295 0.50106 Eigenvalues --- 0.51809 0.52066 0.53367 0.54641 0.58558 Eigenvalues --- 0.60847 0.63923 1.25437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.15266875D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33581 0.52088 0.14331 Iteration 1 RMS(Cart)= 0.03696442 RMS(Int)= 0.00020430 Iteration 2 RMS(Cart)= 0.00046819 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31806 -0.00021 0.00104 -0.00157 -0.00054 3.31753 R2 3.26426 0.00022 0.00052 -0.00035 0.00017 3.26443 R3 2.57971 0.00016 0.00031 -0.00024 0.00008 2.57979 R4 2.55184 -0.00023 -0.00165 0.00186 0.00021 2.55204 R5 2.66694 -0.00003 -0.00060 0.00066 0.00006 2.66699 R6 1.84218 0.00173 0.00219 -0.00140 0.00079 1.84297 R7 2.57381 -0.00080 0.00018 -0.00083 -0.00065 2.57316 R8 2.55523 0.00058 0.00106 -0.00082 0.00024 2.55546 R9 2.74454 -0.00044 -0.00179 0.00181 0.00002 2.74456 R10 2.50331 0.00000 -0.00032 0.00039 0.00007 2.50337 R11 2.57745 -0.00015 -0.00025 0.00017 -0.00008 2.57737 R12 2.50222 -0.00113 -0.00154 0.00112 -0.00042 2.50180 R13 2.46555 0.00035 -0.00054 0.00088 0.00034 2.46589 R14 2.62003 -0.00024 -0.00035 0.00028 -0.00007 2.61996 R15 2.19941 -0.00024 -0.00021 0.00019 -0.00002 2.19939 R16 2.04302 0.00007 0.00043 -0.00047 -0.00004 2.04298 R17 2.04132 0.00028 0.00078 -0.00069 0.00010 2.04142 R18 2.95484 -0.00027 0.00008 -0.00016 -0.00008 2.95476 R19 2.06044 0.00068 0.00110 -0.00081 0.00030 2.06074 R20 2.05945 0.00048 0.00095 -0.00079 0.00016 2.05961 R21 2.97864 0.00095 -0.00012 0.00179 0.00167 2.98030 R22 2.89482 0.00008 0.00018 -0.00027 -0.00009 2.89474 R23 2.91509 0.00033 0.00046 -0.00016 0.00030 2.91539 R24 2.85505 0.00028 -0.00026 0.00081 0.00055 2.85560 R25 2.06490 -0.00019 0.00062 -0.00082 -0.00020 2.06470 R26 2.06248 0.00040 0.00083 -0.00062 0.00021 2.06269 R27 2.06456 0.00052 0.00127 -0.00098 0.00029 2.06485 R28 2.06333 0.00022 0.00102 -0.00096 0.00006 2.06339 R29 2.59470 -0.00008 0.00010 -0.00021 -0.00011 2.59459 R30 2.03968 0.00023 0.00062 -0.00052 0.00010 2.03977 R31 2.78529 0.00005 -0.00007 0.00019 0.00012 2.78540 R32 2.70682 0.00028 0.00034 -0.00016 0.00018 2.70700 R33 2.65783 -0.00020 -0.00031 0.00021 -0.00010 2.65773 R34 2.65653 -0.00030 -0.00035 0.00019 -0.00016 2.65637 R35 2.62206 0.00035 0.00022 0.00000 0.00023 2.62228 R36 2.04905 0.00031 0.00083 -0.00068 0.00014 2.04919 R37 2.65700 -0.00024 -0.00022 0.00006 -0.00016 2.65684 R38 2.04859 0.00022 0.00065 -0.00056 0.00008 2.04867 R39 2.65467 -0.00014 -0.00019 0.00010 -0.00009 2.65459 R40 2.62438 0.00036 0.00025 -0.00002 0.00023 2.62461 R41 2.04879 0.00018 0.00060 -0.00055 0.00005 2.04884 R42 2.04658 0.00026 0.00055 -0.00041 0.00013 2.04671 R43 2.64435 -0.00003 0.00021 -0.00031 -0.00010 2.64425 R44 2.64369 0.00037 0.00003 0.00032 0.00034 2.64403 R45 2.62555 0.00001 0.00030 -0.00038 -0.00008 2.62546 R46 2.04377 0.00019 0.00032 -0.00016 0.00015 2.04392 R47 2.62529 -0.00014 0.00021 -0.00037 -0.00016 2.62513 R48 2.63457 0.00028 0.00015 0.00004 0.00019 2.63476 R49 2.04752 0.00020 0.00059 -0.00051 0.00008 2.04760 R50 2.62275 0.00003 0.00011 -0.00009 0.00002 2.62276 R51 2.04798 0.00026 0.00063 -0.00049 0.00013 2.04811 A1 1.55849 0.00000 -0.00067 0.00086 0.00018 1.55868 A2 1.86423 0.00101 0.00156 -0.00023 0.00133 1.86556 A3 1.90866 0.00041 -0.00037 0.00117 0.00080 1.90947 A4 2.10605 -0.00023 -0.00155 0.00143 -0.00012 2.10593 A5 2.26802 -0.00018 0.00186 -0.00251 -0.00064 2.26738 A6 1.78790 -0.00105 -0.00055 -0.00113 -0.00167 1.78623 A7 1.78792 -0.00074 -0.00025 -0.00121 -0.00146 1.78646 A8 1.96619 0.00034 0.00015 0.00045 0.00060 1.96679 A9 2.01010 0.00115 0.00079 0.00117 0.00197 2.01206 A10 2.12254 -0.00057 -0.00010 -0.00094 -0.00104 2.12150 A11 2.15052 -0.00058 -0.00069 -0.00024 -0.00092 2.14959 A12 1.93019 0.00023 0.00038 -0.00001 0.00037 1.93056 A13 2.14513 0.00007 0.00030 -0.00009 0.00020 2.14533 A14 2.20782 -0.00030 -0.00066 0.00009 -0.00057 2.20725 A15 1.97550 0.00069 0.00006 0.00101 0.00108 1.97657 A16 1.89991 -0.00025 0.00079 -0.00133 -0.00053 1.89938 A17 1.85472 -0.00024 -0.00099 0.00031 -0.00068 1.85404 A18 1.92204 -0.00017 -0.00014 0.00041 0.00027 1.92231 A19 1.91324 -0.00021 0.00052 -0.00112 -0.00060 1.91264 A20 1.89592 0.00016 -0.00028 0.00071 0.00042 1.89634 A21 1.92092 0.00059 0.00097 -0.00118 -0.00020 1.92072 A22 1.92189 0.00011 -0.00143 0.00329 0.00186 1.92375 A23 1.86884 -0.00076 -0.00036 -0.00221 -0.00257 1.86627 A24 1.90881 -0.00078 -0.00053 0.00043 -0.00010 1.90871 A25 1.91586 -0.00034 -0.00081 0.00055 -0.00027 1.91559 A26 1.92730 0.00120 0.00218 -0.00094 0.00124 1.92854 A27 1.94723 0.00016 0.00008 0.00087 0.00095 1.94818 A28 1.93533 0.00021 -0.00127 0.00352 0.00226 1.93759 A29 1.88120 0.00001 0.00141 -0.00200 -0.00059 1.88062 A30 1.91199 -0.00016 -0.00039 0.00020 -0.00019 1.91181 A31 1.89873 0.00009 0.00037 -0.00074 -0.00038 1.89836 A32 1.88781 -0.00032 -0.00015 -0.00207 -0.00222 1.88559 A33 1.92373 0.00000 0.00001 0.00001 0.00002 1.92376 A34 1.92596 0.00006 0.00032 -0.00019 0.00013 1.92609 A35 1.93177 0.00007 -0.00011 0.00015 0.00004 1.93182 A36 1.89724 -0.00005 -0.00001 -0.00010 -0.00011 1.89713 A37 1.89537 -0.00004 -0.00034 0.00028 -0.00006 1.89531 A38 1.88887 -0.00005 0.00011 -0.00015 -0.00004 1.88883 A39 1.97922 -0.00023 0.00030 -0.00074 -0.00043 1.97879 A40 2.13396 -0.00041 -0.00120 0.00092 -0.00027 2.13368 A41 2.16958 0.00064 0.00102 -0.00035 0.00067 2.17025 A42 1.93124 0.00015 0.00036 -0.00020 0.00016 1.93140 A43 2.10538 -0.00004 0.00053 -0.00065 -0.00012 2.10526 A44 2.24627 -0.00011 -0.00087 0.00085 -0.00002 2.24624 A45 1.98956 -0.00026 -0.00013 -0.00039 -0.00052 1.98904 A46 2.08734 0.00001 -0.00032 0.00058 0.00027 2.08761 A47 2.20620 0.00025 0.00044 -0.00020 0.00025 2.20644 A48 2.11596 0.00015 0.00071 -0.00070 0.00001 2.11597 A49 2.09598 -0.00001 -0.00012 0.00024 0.00012 2.09610 A50 2.07124 -0.00014 -0.00059 0.00046 -0.00013 2.07111 A51 2.11054 0.00008 0.00032 -0.00025 0.00007 2.11061 A52 2.09771 -0.00014 -0.00051 0.00033 -0.00018 2.09753 A53 2.07479 0.00005 0.00018 -0.00008 0.00011 2.07490 A54 2.09249 0.00014 0.00063 -0.00054 0.00009 2.09257 A55 2.09943 0.00006 0.00034 -0.00022 0.00012 2.09954 A56 2.09124 -0.00020 -0.00097 0.00076 -0.00020 2.09103 A57 2.09554 0.00010 0.00050 -0.00042 0.00007 2.09561 A58 2.09839 0.00020 0.00079 -0.00068 0.00011 2.09851 A59 2.08925 -0.00030 -0.00129 0.00110 -0.00019 2.08907 A60 2.09309 0.00021 0.00093 -0.00080 0.00013 2.09322 A61 2.09136 -0.00021 -0.00101 0.00081 -0.00020 2.09116 A62 2.09873 0.00000 0.00008 -0.00001 0.00007 2.09880 A63 2.10972 0.00001 0.00000 0.00003 0.00002 2.10974 A64 2.08251 -0.00010 -0.00056 0.00049 -0.00007 2.08245 A65 2.09092 0.00010 0.00057 -0.00052 0.00005 2.09096 A66 2.10500 -0.00092 -0.00040 -0.00102 -0.00142 2.10359 A67 2.13858 0.00090 0.00036 0.00097 0.00133 2.13991 A68 2.03956 0.00001 -0.00002 0.00006 0.00005 2.03961 A69 2.09418 0.00011 0.00055 -0.00051 0.00004 2.09422 A70 2.08911 -0.00008 -0.00011 -0.00002 -0.00013 2.08897 A71 2.09989 -0.00004 -0.00044 0.00054 0.00010 2.09999 A72 2.06978 0.00008 0.00072 -0.00074 -0.00002 2.06976 A73 2.07485 -0.00005 0.00009 -0.00016 -0.00006 2.07478 A74 2.13856 -0.00003 -0.00081 0.00089 0.00008 2.13864 A75 2.06195 0.00002 0.00039 -0.00044 -0.00005 2.06190 A76 2.09931 -0.00006 -0.00082 0.00087 0.00005 2.09936 A77 2.12192 0.00004 0.00043 -0.00043 0.00000 2.12193 A78 2.08014 0.00007 0.00017 -0.00008 0.00009 2.08023 A79 2.12188 -0.00001 0.00039 -0.00050 -0.00011 2.12177 A80 2.08117 -0.00005 -0.00056 0.00058 0.00002 2.08118 A81 2.08078 0.00051 0.00066 0.00001 0.00067 2.08145 A82 2.05044 -0.00032 -0.00038 -0.00008 -0.00047 2.04997 A83 2.15197 -0.00018 -0.00028 0.00008 -0.00020 2.15176 A84 3.13805 0.00017 0.00195 -0.00043 0.00153 3.13958 A85 3.14522 -0.00010 -0.00201 0.00183 -0.00017 3.14504 D1 0.00339 -0.00016 -0.00320 0.00207 -0.00113 0.00226 D2 3.11483 -0.00004 0.00187 -0.00421 -0.00234 3.11249 D3 0.00388 0.00014 0.00215 -0.00079 0.00136 0.00524 D4 -3.11375 0.00007 0.00146 -0.00080 0.00067 -3.11308 D5 1.21727 0.00017 -0.01729 0.02351 0.00622 1.22350 D6 -0.88837 0.00070 -0.01633 0.02161 0.00528 -0.88310 D7 -2.98431 -0.00035 -0.01794 0.02221 0.00427 -2.98003 D8 0.00176 0.00002 0.00088 -0.00115 -0.00027 0.00149 D9 3.11394 0.00006 -0.00091 0.00210 0.00118 3.11512 D10 -0.00328 -0.00002 -0.00070 0.00071 0.00002 -0.00326 D11 -3.13497 -0.00003 -0.00183 0.00215 0.00032 -3.13465 D12 -3.11188 -0.00006 0.00141 -0.00303 -0.00163 -3.11351 D13 0.03962 -0.00007 0.00028 -0.00160 -0.00133 0.03829 D14 -1.56940 0.00002 -0.00255 0.00361 0.00106 -1.56834 D15 2.57039 -0.00006 -0.00300 0.00336 0.00036 2.57075 D16 0.53140 0.00000 -0.00254 0.00303 0.00049 0.53189 D17 1.53600 0.00007 -0.00483 0.00770 0.00287 1.53887 D18 -0.60740 -0.00001 -0.00528 0.00745 0.00218 -0.60522 D19 -2.64639 0.00006 -0.00481 0.00712 0.00231 -2.64408 D20 0.00027 -0.00002 -0.00082 0.00127 0.00044 0.00072 D21 3.13366 0.00001 -0.00028 0.00047 0.00019 3.13384 D22 -0.00216 0.00000 0.00043 -0.00086 -0.00043 -0.00260 D23 -3.13540 -0.00002 -0.00013 -0.00004 -0.00017 -3.13557 D24 0.00318 0.00001 0.00018 0.00005 0.00023 0.00341 D25 3.13443 0.00002 0.00136 -0.00144 -0.00008 3.13435 D26 -0.00971 0.00014 0.00333 -0.00277 0.00057 -0.00915 D27 -3.12044 0.00003 -0.00182 0.00364 0.00182 -3.11861 D28 0.01297 -0.00002 -0.00165 0.00217 0.00052 0.01349 D29 -3.14141 -0.00005 -0.00188 0.00168 -0.00019 3.14159 D30 0.91654 -0.00034 -0.01218 0.00252 -0.00966 0.90689 D31 3.03005 -0.00034 -0.01368 0.00613 -0.00754 3.02250 D32 -1.13614 0.00044 -0.01183 0.00559 -0.00624 -1.14238 D33 3.04763 -0.00031 -0.01121 0.00182 -0.00939 3.03824 D34 -1.12206 -0.00030 -0.01270 0.00543 -0.00728 -1.12933 D35 0.99494 0.00047 -0.01086 0.00488 -0.00598 0.98897 D36 -1.15061 -0.00034 -0.01132 0.00225 -0.00907 -1.15969 D37 0.96289 -0.00034 -0.01282 0.00585 -0.00696 0.95593 D38 3.07989 0.00044 -0.01097 0.00531 -0.00566 3.07423 D39 -1.07122 0.00053 0.02019 0.00835 0.02854 -1.04268 D40 1.06521 0.00058 0.01885 0.01172 0.03058 1.09579 D41 3.12848 0.00032 0.01880 0.01001 0.02881 -3.12589 D42 3.09906 0.00023 0.02022 0.00745 0.02767 3.12673 D43 -1.04770 0.00028 0.01889 0.01083 0.02971 -1.01799 D44 1.01557 0.00002 0.01883 0.00911 0.02795 1.04352 D45 0.98900 0.00039 0.02020 0.00709 0.02728 1.01628 D46 3.12543 0.00044 0.01886 0.01046 0.02932 -3.12843 D47 -1.09448 0.00018 0.01881 0.00875 0.02756 -1.06693 D48 -0.04380 0.00044 0.02142 0.00242 0.02384 -0.01996 D49 3.10802 0.00075 0.02637 0.00132 0.02770 3.13572 D50 2.04107 0.00052 0.02192 0.00002 0.02195 2.06301 D51 -1.09030 0.00083 0.02688 -0.00107 0.02580 -1.06449 D52 -2.13627 0.00009 0.02213 0.00032 0.02245 -2.11382 D53 1.01555 0.00040 0.02708 -0.00078 0.02630 1.04185 D54 1.00955 0.00000 -0.00292 0.00074 -0.00217 1.00737 D55 3.10522 -0.00002 -0.00271 0.00050 -0.00221 3.10302 D56 -1.08754 0.00001 -0.00243 0.00029 -0.00214 -1.08968 D57 -1.14022 -0.00026 -0.00109 -0.00448 -0.00557 -1.14579 D58 0.95545 -0.00028 -0.00088 -0.00473 -0.00560 0.94985 D59 3.04587 -0.00025 -0.00060 -0.00494 -0.00554 3.04033 D60 3.08261 0.00017 -0.00089 -0.00167 -0.00256 3.08005 D61 -1.10490 0.00015 -0.00068 -0.00191 -0.00259 -1.10749 D62 0.98552 0.00017 -0.00040 -0.00213 -0.00253 0.98299 D63 2.37222 -0.00012 0.00109 -0.00401 -0.00292 2.36930 D64 -0.80288 0.00000 0.00671 -0.01100 -0.00429 -0.80716 D65 -1.75418 0.00011 0.00006 -0.00037 -0.00031 -1.75448 D66 1.35391 0.00023 0.00568 -0.00735 -0.00167 1.35224 D67 0.31297 -0.00006 0.00020 -0.00236 -0.00216 0.31081 D68 -2.86213 0.00005 0.00582 -0.00934 -0.00352 -2.86565 D69 -0.01012 -0.00010 -0.00081 -0.00055 -0.00136 -0.01148 D70 -3.13791 -0.00007 -0.00055 -0.00003 -0.00059 -3.13849 D71 3.10504 -0.00002 -0.00002 -0.00057 -0.00059 3.10445 D72 -0.02274 0.00002 0.00023 -0.00005 0.00018 -0.02255 D73 2.88066 0.00001 0.00326 -0.00397 -0.00070 2.87996 D74 -0.26403 0.00001 0.00293 -0.00364 -0.00071 -0.26474 D75 -0.27545 -0.00003 0.00300 -0.00452 -0.00152 -0.27697 D76 2.86305 -0.00003 0.00266 -0.00419 -0.00153 2.86152 D77 3.12805 0.00000 -0.00058 0.00061 0.00003 3.12809 D78 -0.03217 -0.00001 -0.00095 0.00086 -0.00010 -0.03227 D79 -0.01049 0.00000 -0.00024 0.00028 0.00004 -0.01045 D80 3.11247 -0.00001 -0.00062 0.00053 -0.00009 3.11238 D81 -3.13107 0.00000 0.00068 -0.00071 -0.00003 -3.13110 D82 0.00179 0.00003 0.00147 -0.00131 0.00016 0.00195 D83 0.00751 0.00000 0.00035 -0.00039 -0.00004 0.00747 D84 3.14037 0.00003 0.00115 -0.00099 0.00015 3.14053 D85 0.00606 0.00000 -0.00014 0.00013 -0.00001 0.00606 D86 3.13851 -0.00001 -0.00011 0.00001 -0.00010 3.13841 D87 -3.11714 0.00001 0.00024 -0.00012 0.00013 -3.11701 D88 0.01530 0.00001 0.00027 -0.00024 0.00004 0.01534 D89 3.14050 0.00000 0.00049 -0.00062 -0.00013 3.14037 D90 0.00149 0.00001 0.00042 -0.00046 -0.00003 0.00146 D91 0.00801 0.00000 0.00045 -0.00050 -0.00004 0.00797 D92 -3.13100 0.00001 0.00039 -0.00033 0.00005 -3.13094 D93 3.13975 0.00000 -0.00038 0.00052 0.00014 3.13989 D94 0.00148 -0.00001 -0.00076 0.00071 -0.00006 0.00143 D95 -0.00443 0.00000 -0.00032 0.00035 0.00004 -0.00439 D96 3.14049 -0.00002 -0.00070 0.00054 -0.00015 3.14033 D97 -0.00014 0.00000 -0.00007 0.00007 0.00000 -0.00015 D98 -3.13297 -0.00002 -0.00087 0.00067 -0.00019 -3.13316 D99 3.13811 0.00001 0.00031 -0.00012 0.00019 3.13830 D100 0.00529 -0.00001 -0.00048 0.00048 0.00000 0.00529 D101 -3.12944 0.00006 0.00175 -0.00049 0.00125 -3.12818 D102 0.00870 0.00015 0.00153 0.00055 0.00208 0.01078 D103 0.00249 -0.00023 -0.00293 0.00055 -0.00238 0.00011 D104 3.14062 -0.00013 -0.00314 0.00159 -0.00155 3.13907 D105 -0.01363 0.00029 0.00086 0.00071 0.00157 -0.01206 D106 3.12921 -0.00010 -0.00224 0.00082 -0.00142 3.12778 D107 3.13783 0.00060 0.00564 -0.00035 0.00530 -3.14005 D108 -0.00252 0.00020 0.00254 -0.00023 0.00231 -0.00021 D109 3.14088 0.00010 0.00125 -0.00031 0.00094 -3.14137 D110 -0.00084 0.00009 0.00139 -0.00054 0.00085 0.00001 D111 0.00276 0.00000 0.00146 -0.00135 0.00011 0.00287 D112 -3.13895 0.00000 0.00161 -0.00159 0.00002 -3.13894 D113 3.14051 0.00008 0.00089 -0.00006 0.00083 3.14134 D114 -0.00027 -0.00005 -0.00051 0.00013 -0.00038 -0.00066 D115 -0.00096 0.00008 0.00074 0.00018 0.00092 -0.00004 D116 3.14144 -0.00004 -0.00065 0.00036 -0.00029 3.14115 D117 0.00099 -0.00011 -0.00119 0.00015 -0.00104 -0.00005 D118 -3.13866 -0.00020 -0.00185 0.00002 -0.00184 -3.14050 D119 -3.14143 0.00001 0.00022 -0.00003 0.00019 -3.14124 D120 0.00211 -0.00007 -0.00044 -0.00017 -0.00061 0.00150 D121 -3.13959 -0.00042 -0.00353 -0.00001 -0.00354 3.14006 D122 0.00078 -0.00003 -0.00048 -0.00012 -0.00060 0.00018 D123 0.00011 -0.00034 -0.00288 0.00012 -0.00276 -0.00265 D124 3.14048 0.00005 0.00017 0.00001 0.00018 3.14066 Item Value Threshold Converged? Maximum Force 0.001735 0.000002 NO RMS Force 0.000332 0.000001 NO Maximum Displacement 0.159495 0.000006 NO RMS Displacement 0.037022 0.000004 NO Predicted change in Energy=-1.044865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979411 7.948896 6.682338 2 9 0 -2.025947 10.806373 2.799595 3 9 0 2.347773 9.409991 -0.121380 4 8 0 1.111668 8.424755 4.421562 5 7 0 1.139378 11.213911 5.089439 6 7 0 2.148673 10.930914 5.958545 7 7 0 2.733733 12.645407 4.588654 8 7 0 -0.482483 7.369451 6.503001 9 7 0 3.747380 4.206845 12.047111 10 6 0 3.074261 11.814158 5.614933 11 6 0 1.512467 12.234582 4.284624 12 6 0 -0.087697 10.437063 5.101106 13 6 0 -0.040502 9.194389 4.153292 14 6 0 -1.338803 8.324732 4.366326 15 6 0 -1.356066 7.092276 3.438505 16 6 0 -1.460940 7.876542 5.804269 17 6 0 -2.195144 7.251095 8.054243 18 6 0 -0.869434 7.014898 7.786250 19 6 0 2.969415 4.687086 11.326889 20 6 0 0.118309 6.425888 8.708217 21 6 0 -0.133172 6.340949 10.089353 22 6 0 0.794524 5.770735 10.949477 23 6 0 2.008450 5.275105 10.442137 24 6 0 2.274781 5.362463 9.065638 25 6 0 1.337732 5.931962 8.213223 26 6 0 0.061735 9.657705 2.696793 27 6 0 1.173622 9.316515 1.918801 28 6 0 1.262391 9.756119 0.603840 29 6 0 0.278846 10.536094 0.008824 30 6 0 -0.835209 10.884176 0.771497 31 6 0 -0.920998 10.443385 2.084749 32 1 0 4.024967 11.865607 6.127068 33 1 0 0.871295 12.640532 3.515802 34 1 0 0.977501 8.008143 5.293089 35 1 0 -2.202168 8.952410 4.133130 36 1 0 -2.749791 7.038516 8.955511 37 1 0 -1.054003 6.738814 10.501263 38 1 0 0.591323 5.713242 12.012820 39 1 0 3.210787 4.981934 8.672467 40 1 0 1.541901 5.991141 7.151217 41 1 0 1.962048 8.712452 2.346992 42 1 0 0.385693 10.859265 -1.019868 43 1 0 -1.635866 11.489669 0.362869 44 1 0 -0.918651 11.087576 4.826269 45 1 0 -0.229235 10.106632 6.130018 46 1 0 -0.468888 6.479542 3.608520 47 1 0 -2.243583 6.484468 3.630364 48 1 0 -1.372023 7.398605 2.390580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914261 0.000000 3 F 8.763805 5.441637 0.000000 4 O 4.698348 4.259989 4.810091 0.000000 5 N 5.492001 3.927945 5.645085 2.868138 0.000000 6 N 5.976082 5.236595 6.270434 3.117456 1.361656 7 N 7.686400 5.407155 5.727242 4.524701 2.200439 8 N 2.569546 5.282985 7.487094 2.826193 4.405504 9 N 9.382615 12.743690 13.308035 9.104216 10.213219 10 C 7.261306 5.912181 6.262036 4.094382 2.092896 11 C 6.655307 4.094566 5.299899 3.833299 1.352292 12 C 4.129562 3.031527 5.853268 2.439188 1.452358 13 C 4.072409 2.893610 4.901343 1.411311 2.519316 14 C 2.862998 3.014192 5.908311 2.453133 3.874484 15 C 3.727130 3.827723 5.635869 2.971803 5.093201 16 C 1.755561 4.234526 7.209098 2.971654 4.290765 17 C 1.727462 6.346649 9.598945 5.050629 5.967664 18 C 2.557924 6.370207 8.866652 4.151335 5.379575 19 C 8.221909 11.623857 12.399804 8.068763 9.211637 20 C 4.002450 7.661481 9.583171 4.832974 6.087963 21 C 4.721686 8.755751 10.946835 6.165690 7.096780 22 C 6.098807 9.986655 11.756728 7.053941 8.005444 23 C 6.794410 10.260591 11.349023 6.853600 8.042144 24 C 6.322681 9.348567 10.039378 5.683125 7.165106 25 C 5.004933 8.023813 9.087490 4.543326 6.139736 26 C 5.296524 2.385041 3.637229 2.365872 3.050876 27 C 6.466015 3.637680 2.355782 2.657609 3.695163 28 C 7.629356 4.091154 1.350483 4.046017 4.718144 29 C 7.864198 3.629535 2.359136 4.962217 5.197365 30 C 6.939129 2.353103 3.619645 4.812698 4.759448 31 C 5.621154 1.365166 4.076735 3.696930 3.723845 32 H 8.044269 6.986244 6.919981 4.820324 3.134965 33 H 6.845899 3.503013 5.083845 4.318675 2.140900 34 H 4.194124 4.802947 5.758412 0.975257 3.216306 35 H 2.847738 2.290534 6.245975 3.367955 4.146667 36 H 2.459438 7.253689 10.677032 6.114672 6.892465 37 H 4.444736 8.763868 11.469429 6.670478 7.356986 38 H 6.794286 10.847746 12.805853 8.077763 8.859510 39 H 7.147170 9.789694 9.883534 5.859140 7.481067 40 H 4.949234 7.406255 8.076425 3.682199 5.629412 41 H 6.617874 4.526970 2.593879 2.260477 3.801986 42 H 8.894839 4.517422 2.599507 6.005252 6.165829 43 H 7.367352 2.560604 4.519839 5.780626 5.488031 44 H 4.188441 2.326497 6.161417 3.372921 2.078630 45 H 3.538976 3.848315 6.797519 2.746917 2.044987 46 H 4.232030 4.669075 5.516636 2.634966 5.214776 47 H 3.464179 4.406405 6.611719 3.955808 5.995078 48 H 4.615810 3.493965 4.918588 3.368470 5.305425 6 7 8 9 10 6 N 0.000000 7 N 2.271207 0.000000 8 N 4.461327 6.468731 0.000000 9 N 9.210842 11.307758 7.657087 0.000000 10 C 1.324728 1.363885 5.761468 9.984850 0.000000 11 C 2.215021 1.323896 5.707059 11.388398 2.094201 12 C 2.445494 3.619372 3.395793 10.088133 3.486889 13 C 3.326702 4.449207 3.007803 10.076508 4.324504 14 C 4.635713 5.941650 2.492233 10.090625 5.762833 15 C 5.776586 6.991892 3.198610 10.415324 6.830872 16 C 4.730993 6.466458 1.304893 8.919997 6.009053 17 C 6.066446 8.087196 2.313778 7.779720 7.385013 18 C 5.271116 7.410133 1.386423 6.881502 6.580293 19 C 8.275151 10.430447 6.510037 1.163865 9.134144 20 C 5.654939 7.905292 2.472699 5.407636 6.880371 21 C 6.583174 8.844378 3.747233 4.842097 7.762995 22 C 7.305517 9.564608 4.894670 3.517089 8.377203 23 C 7.218756 9.439844 5.109582 2.596343 8.197382 24 C 6.377898 8.561267 4.265866 3.520395 7.360089 25 C 5.543530 7.756073 2.881738 4.845734 6.660847 26 C 4.076199 4.432277 4.474315 11.433473 4.716052 27 C 4.458312 4.543521 5.248679 11.632524 4.848922 28 C 5.553243 5.137273 6.598550 12.958320 5.712219 29 C 6.249105 5.608076 7.265093 14.036042 6.393454 30 C 5.984246 5.514523 6.732596 13.882592 6.293464 31 C 4.966574 4.947272 5.400214 12.646614 5.504845 32 H 2.102981 2.154551 6.377605 9.684038 1.081097 33 H 3.243683 2.149351 6.208089 12.336214 3.153142 34 H 3.218240 5.008473 2.000841 8.230365 4.357263 35 H 5.116291 6.181330 3.328568 10.979463 6.182722 36 H 6.937400 8.976397 3.356339 7.732373 8.239284 37 H 6.961833 9.175714 4.087840 5.643917 8.165654 38 H 8.142707 10.380899 5.852708 3.497300 9.182544 39 H 6.624487 8.696777 4.903781 3.503843 7.486417 40 H 5.117812 7.229554 2.533387 5.658412 6.214163 41 H 4.242608 4.592242 5.005176 10.843441 4.640802 42 H 7.198020 6.337122 8.338231 15.043324 7.222244 43 H 6.778387 6.187599 7.483830 14.783111 7.062207 44 H 3.273388 3.977840 4.101966 11.011670 4.134400 45 H 2.522556 4.195278 2.774061 9.253807 3.754204 46 H 5.673531 7.016789 3.028224 9.703189 6.711015 47 H 6.669575 7.978043 3.483778 10.579264 7.786115 48 H 6.132119 7.015532 4.207628 11.386142 7.047199 11 12 13 14 15 11 C 0.000000 12 C 2.541307 0.000000 13 C 3.416392 1.563591 0.000000 14 C 4.839767 2.562637 1.577109 0.000000 15 C 5.948757 3.944693 2.580796 1.542757 0.000000 16 C 5.490263 2.989399 2.545603 1.511116 2.494576 17 C 7.265780 4.828328 4.861717 3.935321 4.694072 18 C 6.721603 4.419539 4.316908 3.692134 4.375578 19 C 10.425013 9.009359 8.990877 8.957826 9.312429 20 C 7.433221 5.398445 5.332650 4.957902 5.512506 21 C 8.434330 6.454675 6.586921 6.175919 6.803950 22 C 9.312198 7.533683 7.655508 7.376439 7.923775 23 C 9.305659 7.717918 7.688209 7.577586 7.979533 24 C 8.406262 6.859328 6.646453 6.626957 6.916642 25 C 7.428825 5.658008 5.387578 5.261919 5.603642 26 C 3.356506 2.531886 1.531830 2.554537 3.023528 27 C 3.771877 3.601891 2.545970 3.645037 3.695411 28 C 4.444490 4.744663 3.822523 4.792847 4.689105 29 C 4.763313 5.106417 4.367925 5.147303 5.127917 30 C 4.435904 4.416355 3.863092 4.441527 4.665054 31 C 3.737592 3.129351 2.571796 3.141472 3.640312 32 H 3.137419 4.472956 5.249688 6.663935 7.679100 33 H 1.080271 2.878911 3.621280 4.922809 5.979152 34 H 4.377897 2.659165 1.934592 2.514832 3.118305 35 H 4.959246 2.759014 2.175261 1.092593 2.158353 36 H 8.184322 5.787340 5.920249 4.970499 5.690581 37 H 8.685438 6.616078 6.881407 6.343003 7.078045 38 H 10.153885 8.399247 8.619151 8.307474 8.900165 39 H 8.645136 7.307055 6.981304 7.100417 7.259756 40 H 6.870137 5.159919 4.663941 4.636779 4.836832 41 H 4.044990 3.841989 2.739560 3.888914 3.850487 42 H 5.594529 6.153753 5.451151 6.197486 6.091061 43 H 5.084000 5.094673 4.709650 5.112019 5.373536 44 H 2.742142 1.090499 2.192761 2.832204 4.252016 45 H 3.311673 1.089899 2.185235 2.741700 4.195275 46 H 6.124000 4.246774 2.801908 2.176177 1.091528 47 H 6.899260 4.736447 3.531387 2.178725 1.092670 48 H 5.940906 4.269505 2.846918 2.182290 1.091897 16 17 18 19 20 16 C 0.000000 17 C 2.447983 0.000000 18 C 2.240660 1.372995 0.000000 19 C 7.765308 6.630010 5.717657 0.000000 20 C 3.609894 2.541794 1.473972 4.243782 0.000000 21 C 4.741619 3.036736 2.510094 3.727306 1.406412 22 C 5.999559 4.417235 3.784535 2.459042 2.430996 23 C 6.349327 5.222717 4.285188 1.432483 2.811301 24 C 5.559922 4.956822 3.775376 2.460063 2.430842 25 C 4.173369 3.774467 2.495323 3.729213 1.405693 26 C 3.891977 6.291863 5.809826 10.374980 6.825324 27 C 4.910326 7.297822 6.625593 10.638074 7.454232 28 C 6.163912 8.587095 7.977844 11.983022 8.836305 29 C 6.609634 9.035519 8.614274 13.021085 9.622837 30 C 5.896287 8.251491 8.011195 12.817777 9.152980 31 C 4.551379 6.888326 6.653142 11.562329 7.816058 32 H 6.790582 7.981072 7.087836 8.926561 7.177384 33 H 5.776851 7.684174 7.274244 11.343390 8.133262 34 H 2.494918 4.273496 3.257845 7.169650 3.860678 35 H 2.121231 4.274301 4.344585 9.833028 5.718334 36 H 3.506244 1.079401 2.214378 6.622838 2.943207 37 H 4.849924 2.748188 2.735248 4.591203 2.165006 38 H 6.887506 5.079342 4.657468 2.679332 3.413504 39 H 6.199222 5.895370 4.643978 2.681632 3.413166 40 H 3.792896 4.045794 2.695530 4.601586 2.154035 41 H 4.936432 7.210446 6.362744 9.892265 7.006634 42 H 7.673040 10.100451 9.690316 14.043285 10.694015 43 H 6.534074 8.799747 8.701585 13.700127 9.917855 44 H 3.400191 5.173764 5.034939 9.916723 6.154359 45 H 2.568368 3.965039 3.565358 8.161514 4.507302 46 H 2.785155 4.831118 4.230894 8.637595 5.133672 47 H 2.697455 4.490074 4.409198 9.467968 5.600585 48 H 3.448131 5.725065 5.432595 10.298449 6.563521 21 22 23 24 25 21 C 0.000000 22 C 1.387652 0.000000 23 C 2.418062 1.405937 0.000000 24 C 2.793505 2.430370 1.404747 0.000000 25 C 2.418821 2.794308 2.418550 1.388885 0.000000 26 C 8.104863 9.151629 9.109733 7.994302 6.777929 27 C 8.793158 9.709242 9.469804 8.241623 7.148558 28 C 10.177718 11.096594 10.836429 9.588074 8.516605 29 C 10.926393 11.944558 11.812009 10.619609 9.467387 30 C 10.390198 11.506285 11.535569 10.438110 9.199205 31 C 9.029083 10.166616 10.253717 9.206605 7.938072 32 H 7.969421 8.416582 8.131475 7.347736 6.839694 33 H 9.159982 10.122230 10.174319 9.259630 8.202941 34 H 5.197815 6.085573 5.919886 4.786928 3.601038 35 H 6.824739 8.097272 8.429439 7.567062 6.188793 36 H 2.935795 4.259735 5.287772 5.297887 4.299220 37 H 1.084387 2.134274 3.394784 3.877650 3.406836 38 H 2.149100 1.084110 2.160383 3.412178 3.878389 39 H 3.877699 3.412522 2.159467 1.084201 2.149836 40 H 3.400130 3.877362 3.400079 2.144145 1.083072 41 H 8.364098 9.166219 8.794822 7.514016 6.521776 42 H 12.004133 13.012514 12.852773 11.640487 10.508790 43 H 11.107290 12.275556 12.389249 11.339048 10.067693 44 H 7.130743 8.288392 8.595971 7.806867 6.568339 45 H 5.464973 6.563175 6.851661 6.115153 4.921686 46 H 6.491002 7.482531 7.367916 6.209325 4.976646 47 H 6.796541 7.956690 8.120504 7.156585 5.842402 48 H 7.869212 8.977673 8.986903 7.874100 6.587639 26 27 28 29 30 26 C 0.000000 27 C 1.399277 0.000000 28 C 2.414894 1.389336 0.000000 29 C 2.836174 2.436393 1.389160 0.000000 30 C 2.452653 2.794507 2.387582 1.394256 0.000000 31 C 1.399162 2.384283 2.726281 2.399517 1.387907 32 H 5.687603 5.686611 6.525934 7.296159 7.298401 33 H 3.197409 3.700122 4.117319 4.132620 3.678063 34 H 3.209429 3.624379 5.012548 5.899331 5.657056 35 H 2.772320 4.053614 5.010490 5.066891 4.111067 36 H 7.344139 8.372439 9.655744 10.072185 9.242987 37 H 8.406815 9.233932 10.603244 11.237753 10.578291 38 H 10.130528 10.733679 12.122706 12.940381 12.455557 39 H 8.215111 8.279532 9.575586 10.700640 10.659826 40 H 5.956213 6.210629 7.557865 8.559537 8.384108 41 H 2.151059 1.081598 2.148800 3.409673 3.875979 42 H 3.919473 3.411259 2.149874 1.083543 2.167997 43 H 3.418354 3.877725 3.385729 2.168127 1.083813 44 H 2.745971 3.995953 4.935447 4.994588 4.060728 45 H 3.474656 4.508508 5.734671 6.157240 5.448443 46 H 3.348660 3.688009 4.770890 5.474717 5.252018 47 H 4.031808 4.756809 5.670574 5.991150 5.432686 48 H 2.693132 3.221997 3.961117 4.271061 3.880567 31 32 33 34 35 31 C 0.000000 32 H 6.544129 0.000000 33 H 3.176111 4.167117 0.000000 34 H 4.452881 4.986241 4.962767 0.000000 35 H 2.839061 7.158192 4.840404 3.513892 0.000000 36 H 7.883210 8.786253 8.607281 5.314717 5.217111 37 H 9.196697 8.438810 9.345250 5.732650 6.838962 38 H 11.100809 9.180609 10.966542 7.111293 8.965786 39 H 9.502480 7.384233 9.524629 5.056254 8.103725 40 H 7.180351 6.459400 7.607914 2.799908 5.647656 41 H 3.372959 5.337322 4.240952 3.185102 4.537462 42 H 3.393972 8.083053 4.897042 6.952163 6.073427 43 H 2.137900 8.087790 4.189430 6.577065 4.579656 44 H 2.816189 5.170761 2.707934 3.646398 2.585883 45 H 4.117784 4.603502 3.803412 2.561312 3.035170 46 H 4.270636 7.453020 6.305750 2.695632 3.065053 47 H 4.450976 8.630464 6.900197 3.932127 2.518973 48 H 3.093160 7.939959 5.811746 3.783696 2.477888 36 37 38 39 40 36 H 0.000000 37 H 2.314058 0.000000 38 H 4.718742 2.458394 0.000000 39 H 6.311746 4.961810 4.307477 0.000000 40 H 4.771907 4.303550 4.961453 2.473436 0.000000 41 H 8.287099 8.915377 10.212854 7.449011 5.537385 42 H 11.132726 12.320199 14.013379 11.681847 9.581340 43 H 9.741001 11.211432 13.192757 11.614220 9.295896 44 H 6.066185 7.150916 9.100000 8.314107 6.118280 45 H 4.873392 5.579446 7.388000 6.675352 4.595328 46 H 5.839973 6.922390 8.505499 6.436335 4.102744 47 H 5.377769 6.977753 8.882400 7.578296 5.193232 48 H 6.717606 8.143687 9.964069 8.142762 5.756351 41 42 43 44 45 41 H 0.000000 42 H 4.292954 0.000000 43 H 4.959301 2.529046 0.000000 44 H 4.481792 5.994228 4.538504 0.000000 45 H 4.588763 7.215641 6.095196 1.771245 0.000000 46 H 3.533665 6.429173 6.082554 4.787397 4.423931 47 H 4.929330 6.904826 6.008152 4.937027 4.840036 48 H 3.583870 5.166904 4.573623 4.443718 4.756341 46 47 48 46 H 0.000000 47 H 1.774836 0.000000 48 H 1.773051 1.769839 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): 0.2284141 0.0713045 0.0645607 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 3102.9956553971 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.016144 0.000931 0.003495 Rot= 1.000000 0.000159 -0.000216 0.000271 Ang= 0.04 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3690 3689. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3690 3689. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43252302 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000122263 0.000286066 -0.000092762 2 9 -0.000103422 0.000194841 0.000049176 3 9 -0.000257892 0.000080787 0.000118628 4 8 -0.000225840 0.000154492 -0.000293219 5 7 -0.000081273 -0.000420783 0.000336655 6 7 -0.000052017 -0.000248153 0.000041818 7 7 -0.000222431 -0.000040329 -0.000134252 8 7 0.000239492 0.000125492 -0.000277149 9 7 -0.000112566 0.000132018 -0.000145454 10 6 -0.000668131 0.000139250 -0.000374326 11 6 0.000645350 0.000221259 0.000362464 12 6 0.000478800 -0.000064223 -0.000169547 13 6 -0.000147188 0.000083583 -0.000111655 14 6 0.000159942 0.000135365 0.000249703 15 6 0.000136564 0.000178799 0.000239467 16 6 -0.000094732 -0.000396538 0.000119491 17 6 0.000067649 0.000033926 -0.000282870 18 6 0.000236005 -0.000051868 -0.000220773 19 6 0.000209251 -0.000261467 0.000291997 20 6 0.000054240 0.000008653 -0.000014920 21 6 0.000226780 -0.000083988 -0.000300634 22 6 0.000200042 -0.000040908 -0.000349060 23 6 0.000086605 0.000008925 0.000073430 24 6 -0.000344884 0.000100006 0.000249469 25 6 -0.000271432 0.000036685 0.000140915 26 6 -0.000233649 -0.000178656 -0.000142000 27 6 -0.000055089 0.000027434 -0.000038818 28 6 0.000319506 -0.000053910 -0.000225051 29 6 0.000104384 -0.000111150 0.000110483 30 6 0.000054707 -0.000085825 0.000140400 31 6 0.000080427 0.000002184 0.000004857 32 1 0.000125501 0.000017592 0.000051640 33 1 -0.000047710 0.000123396 -0.000249989 34 1 0.000043314 -0.000240704 0.001003844 35 1 -0.000111270 0.000112495 -0.000067759 36 1 -0.000085177 -0.000058157 0.000184088 37 1 -0.000236261 0.000142484 0.000033623 38 1 0.000053377 -0.000048231 0.000202737 39 1 0.000171637 -0.000067942 0.000017649 40 1 -0.000021202 0.000095263 -0.000183994 41 1 0.000084883 -0.000004719 0.000018625 42 1 0.000061443 0.000039009 -0.000165059 43 1 -0.000170704 0.000108447 -0.000052576 44 1 -0.000188812 0.000263092 -0.000157113 45 1 0.000053211 -0.000074959 0.000247657 46 1 0.000203709 -0.000206203 -0.000025539 47 1 -0.000301591 -0.000235478 0.000082109 48 1 0.000058715 0.000122647 -0.000296402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003844 RMS 0.000210026 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 0.000993957 RMS 0.000174877 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= -8.81D-05 DEPred=-1.04D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.5227D-01 3.2892D-01 Trust test= 8.43D-01 RLast= 1.10D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00217 0.00232 0.00311 0.00594 0.00822 Eigenvalues --- 0.00989 0.01098 0.01198 0.01363 0.01539 Eigenvalues --- 0.01618 0.01635 0.01661 0.01697 0.01738 Eigenvalues --- 0.01923 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02159 Eigenvalues --- 0.02161 0.02168 0.02174 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02289 0.02396 Eigenvalues --- 0.02453 0.02490 0.02610 0.04149 0.04347 Eigenvalues --- 0.04921 0.05107 0.05385 0.05524 0.05558 Eigenvalues --- 0.05806 0.06748 0.07546 0.09643 0.12818 Eigenvalues --- 0.15806 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16025 0.16166 0.16740 Eigenvalues --- 0.17738 0.18819 0.20093 0.21475 0.22017 Eigenvalues --- 0.22368 0.22555 0.23051 0.23551 0.23620 Eigenvalues --- 0.23766 0.24360 0.24537 0.24645 0.24996 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25099 Eigenvalues --- 0.25315 0.26286 0.26718 0.28246 0.29071 Eigenvalues --- 0.29204 0.30330 0.32122 0.34266 0.34382 Eigenvalues --- 0.34454 0.34590 0.34664 0.34849 0.35180 Eigenvalues --- 0.35345 0.35383 0.35396 0.35450 0.35494 Eigenvalues --- 0.35549 0.35680 0.35784 0.35899 0.36066 Eigenvalues --- 0.37033 0.38364 0.40644 0.41160 0.41856 Eigenvalues --- 0.42324 0.42735 0.43859 0.44760 0.44904 Eigenvalues --- 0.45856 0.46077 0.46135 0.46410 0.46475 Eigenvalues --- 0.47211 0.47499 0.47694 0.48820 0.50231 Eigenvalues --- 0.51813 0.52527 0.53774 0.54676 0.58723 Eigenvalues --- 0.61569 0.63633 1.25538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.50697660D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52746 0.14166 0.24668 0.08420 Iteration 1 RMS(Cart)= 0.03247297 RMS(Int)= 0.00011923 Iteration 2 RMS(Cart)= 0.00030650 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31753 -0.00011 0.00078 -0.00181 -0.00103 3.31650 R2 3.26443 0.00014 0.00020 -0.00013 0.00007 3.26450 R3 2.57979 0.00016 0.00013 -0.00009 0.00004 2.57983 R4 2.55204 -0.00029 -0.00095 0.00166 0.00070 2.55275 R5 2.66699 0.00003 -0.00034 0.00071 0.00037 2.66736 R6 1.84297 0.00099 0.00078 -0.00044 0.00034 1.84331 R7 2.57316 -0.00029 0.00039 -0.00114 -0.00075 2.57241 R8 2.55546 0.00033 0.00045 -0.00052 -0.00008 2.55539 R9 2.74456 -0.00037 -0.00094 0.00138 0.00044 2.74500 R10 2.50337 0.00000 -0.00020 0.00040 0.00020 2.50358 R11 2.57737 -0.00017 -0.00009 -0.00001 -0.00010 2.57727 R12 2.50180 -0.00057 -0.00061 0.00066 0.00004 2.50184 R13 2.46589 -0.00018 -0.00044 0.00080 0.00036 2.46625 R14 2.61996 -0.00030 -0.00015 -0.00003 -0.00018 2.61978 R15 2.19939 -0.00022 -0.00010 0.00011 0.00001 2.19939 R16 2.04298 0.00014 0.00024 -0.00030 -0.00006 2.04291 R17 2.04142 0.00025 0.00036 -0.00036 0.00001 2.04142 R18 2.95476 -0.00010 0.00009 -0.00039 -0.00029 2.95446 R19 2.06074 0.00034 0.00043 -0.00030 0.00013 2.06087 R20 2.05961 0.00025 0.00041 -0.00043 -0.00001 2.05960 R21 2.98030 -0.00042 -0.00081 0.00120 0.00039 2.98070 R22 2.89474 0.00017 0.00013 0.00001 0.00013 2.89487 R23 2.91539 0.00011 0.00010 0.00005 0.00016 2.91555 R24 2.85560 -0.00053 -0.00038 0.00007 -0.00030 2.85529 R25 2.06470 0.00017 0.00042 -0.00066 -0.00023 2.06447 R26 2.06269 0.00028 0.00033 -0.00023 0.00011 2.06280 R27 2.06485 0.00039 0.00053 -0.00043 0.00010 2.06494 R28 2.06339 0.00032 0.00050 -0.00054 -0.00004 2.06335 R29 2.59459 0.00021 0.00010 -0.00003 0.00008 2.59466 R30 2.03977 0.00021 0.00028 -0.00025 0.00003 2.03980 R31 2.78540 0.00001 -0.00009 0.00021 0.00013 2.78553 R32 2.70700 0.00021 0.00010 0.00009 0.00019 2.70719 R33 2.65773 -0.00016 -0.00012 0.00004 -0.00008 2.65766 R34 2.65637 -0.00025 -0.00011 -0.00008 -0.00019 2.65618 R35 2.62228 0.00023 0.00001 0.00026 0.00027 2.62255 R36 2.04919 0.00027 0.00036 -0.00033 0.00004 2.04923 R37 2.65684 -0.00017 -0.00004 -0.00013 -0.00017 2.65666 R38 2.04867 0.00019 0.00030 -0.00031 -0.00001 2.04866 R39 2.65459 -0.00010 -0.00006 -0.00001 -0.00007 2.65452 R40 2.62461 0.00023 0.00003 0.00022 0.00025 2.62486 R41 2.04884 0.00017 0.00029 -0.00033 -0.00004 2.04880 R42 2.04671 0.00018 0.00022 -0.00017 0.00006 2.04677 R43 2.64425 0.00013 0.00015 -0.00018 -0.00003 2.64422 R44 2.64403 0.00010 -0.00014 0.00045 0.00031 2.64435 R45 2.62546 0.00005 0.00019 -0.00035 -0.00016 2.62531 R46 2.04392 0.00007 0.00010 -0.00006 0.00004 2.04396 R47 2.62513 -0.00007 0.00018 -0.00047 -0.00028 2.62485 R48 2.63476 0.00018 -0.00001 0.00023 0.00023 2.63499 R49 2.04760 0.00017 0.00027 -0.00028 -0.00001 2.04759 R50 2.62276 0.00002 0.00005 -0.00007 -0.00002 2.62275 R51 2.04811 0.00021 0.00027 -0.00022 0.00005 2.04816 A1 1.55868 -0.00037 -0.00043 0.00023 -0.00020 1.55847 A2 1.86556 0.00013 0.00018 0.00041 0.00058 1.86614 A3 1.90947 0.00004 -0.00056 0.00139 0.00083 1.91030 A4 2.10593 -0.00003 -0.00076 0.00137 0.00061 2.10654 A5 2.26738 -0.00001 0.00126 -0.00264 -0.00138 2.26600 A6 1.78623 -0.00032 0.00046 -0.00185 -0.00139 1.78484 A7 1.78646 -0.00019 0.00052 -0.00181 -0.00129 1.78517 A8 1.96679 -0.00018 -0.00019 0.00009 -0.00010 1.96669 A9 2.01206 0.00037 -0.00046 0.00206 0.00160 2.01366 A10 2.12150 -0.00017 0.00041 -0.00134 -0.00093 2.12057 A11 2.14959 -0.00020 0.00006 -0.00072 -0.00067 2.14892 A12 1.93056 0.00010 0.00003 0.00021 0.00025 1.93080 A13 2.14533 0.00006 0.00006 0.00015 0.00021 2.14554 A14 2.20725 -0.00016 -0.00009 -0.00037 -0.00046 2.20679 A15 1.97657 0.00016 -0.00046 0.00142 0.00096 1.97754 A16 1.89938 -0.00009 0.00066 -0.00165 -0.00099 1.89838 A17 1.85404 -0.00009 -0.00023 -0.00012 -0.00035 1.85369 A18 1.92231 -0.00001 -0.00018 0.00051 0.00033 1.92264 A19 1.91264 -0.00004 0.00054 -0.00127 -0.00073 1.91191 A20 1.89634 0.00007 -0.00034 0.00110 0.00077 1.89711 A21 1.92072 -0.00018 0.00057 -0.00212 -0.00155 1.91917 A22 1.92375 -0.00025 -0.00155 0.00209 0.00054 1.92429 A23 1.86627 0.00031 0.00096 -0.00112 -0.00015 1.86611 A24 1.90871 0.00020 -0.00019 0.00047 0.00028 1.90899 A25 1.91559 -0.00004 -0.00026 0.00084 0.00058 1.91617 A26 1.92854 -0.00004 0.00049 -0.00020 0.00029 1.92883 A27 1.94818 0.00023 -0.00040 0.00069 0.00030 1.94848 A28 1.93759 -0.00047 -0.00163 0.00148 -0.00014 1.93745 A29 1.88062 0.00007 0.00096 -0.00112 -0.00015 1.88046 A30 1.91181 -0.00004 -0.00012 -0.00074 -0.00086 1.91094 A31 1.89836 -0.00010 0.00033 -0.00019 0.00014 1.89850 A32 1.88559 0.00032 0.00095 -0.00018 0.00077 1.88636 A33 1.92376 0.00013 0.00000 0.00035 0.00035 1.92411 A34 1.92609 0.00001 0.00011 -0.00013 -0.00001 1.92608 A35 1.93182 -0.00007 -0.00008 -0.00006 -0.00015 1.93167 A36 1.89713 -0.00006 0.00005 -0.00022 -0.00017 1.89696 A37 1.89531 -0.00005 -0.00015 0.00006 -0.00009 1.89522 A38 1.88883 0.00004 0.00008 -0.00001 0.00006 1.88890 A39 1.97879 0.00046 0.00035 0.00003 0.00039 1.97917 A40 2.13368 0.00048 -0.00050 0.00181 0.00132 2.13500 A41 2.17025 -0.00094 0.00022 -0.00194 -0.00171 2.16854 A42 1.93140 0.00016 0.00012 0.00019 0.00030 1.93171 A43 2.10526 -0.00005 0.00033 -0.00076 -0.00043 2.10483 A44 2.24624 -0.00011 -0.00044 0.00060 0.00015 2.24640 A45 1.98904 -0.00006 0.00016 -0.00056 -0.00039 1.98865 A46 2.08761 0.00000 -0.00028 0.00060 0.00033 2.08793 A47 2.20644 0.00006 0.00012 -0.00005 0.00006 2.20651 A48 2.11597 0.00009 0.00036 -0.00052 -0.00016 2.11581 A49 2.09610 0.00002 -0.00011 0.00028 0.00017 2.09627 A50 2.07111 -0.00011 -0.00025 0.00025 -0.00001 2.07111 A51 2.11061 0.00007 0.00013 -0.00012 0.00001 2.11062 A52 2.09753 -0.00011 -0.00018 0.00002 -0.00016 2.09737 A53 2.07490 0.00005 0.00005 0.00010 0.00015 2.07504 A54 2.09257 0.00011 0.00029 -0.00032 -0.00003 2.09254 A55 2.09954 0.00005 0.00012 -0.00003 0.00009 2.09963 A56 2.09103 -0.00016 -0.00041 0.00035 -0.00006 2.09097 A57 2.09561 0.00011 0.00023 -0.00022 0.00000 2.09561 A58 2.09851 0.00015 0.00036 -0.00039 -0.00003 2.09847 A59 2.08907 -0.00025 -0.00059 0.00062 0.00003 2.08910 A60 2.09322 0.00017 0.00043 -0.00046 -0.00003 2.09319 A61 2.09116 -0.00017 -0.00043 0.00038 -0.00005 2.09111 A62 2.09880 0.00000 0.00001 0.00007 0.00008 2.09888 A63 2.10974 0.00001 -0.00001 0.00003 0.00002 2.10977 A64 2.08245 -0.00010 -0.00026 0.00022 -0.00003 2.08241 A65 2.09096 0.00008 0.00027 -0.00026 0.00001 2.09098 A66 2.10359 -0.00007 0.00043 -0.00132 -0.00089 2.10270 A67 2.13991 0.00010 -0.00041 0.00129 0.00088 2.14079 A68 2.03961 -0.00003 -0.00003 0.00001 -0.00002 2.03959 A69 2.09422 0.00007 0.00027 -0.00038 -0.00011 2.09411 A70 2.08897 -0.00001 0.00000 -0.00002 -0.00002 2.08895 A71 2.09999 -0.00006 -0.00027 0.00040 0.00013 2.10012 A72 2.06976 0.00007 0.00038 -0.00060 -0.00022 2.06954 A73 2.07478 -0.00003 0.00008 -0.00021 -0.00014 2.07465 A74 2.13864 -0.00004 -0.00046 0.00082 0.00035 2.13900 A75 2.06190 0.00002 0.00023 -0.00044 -0.00021 2.06169 A76 2.09936 -0.00005 -0.00045 0.00075 0.00030 2.09965 A77 2.12193 0.00004 0.00022 -0.00031 -0.00008 2.12184 A78 2.08023 0.00004 0.00005 0.00002 0.00007 2.08030 A79 2.12177 0.00001 0.00025 -0.00047 -0.00022 2.12155 A80 2.08118 -0.00005 -0.00030 0.00045 0.00015 2.08133 A81 2.08145 0.00015 0.00004 0.00034 0.00038 2.08183 A82 2.04997 -0.00009 0.00001 -0.00031 -0.00030 2.04967 A83 2.15176 -0.00005 -0.00006 -0.00003 -0.00009 2.15168 A84 3.13958 0.00005 0.00023 0.00133 0.00156 3.14114 A85 3.14504 -0.00009 -0.00088 -0.00094 -0.00182 3.14322 D1 0.00226 -0.00007 -0.00105 -0.00053 -0.00158 0.00068 D2 3.11249 -0.00003 0.00196 -0.00393 -0.00197 3.11052 D3 0.00524 0.00005 0.00042 0.00117 0.00159 0.00684 D4 -3.11308 0.00002 0.00042 0.00017 0.00060 -3.11249 D5 1.22350 -0.00018 -0.01194 0.01946 0.00751 1.23101 D6 -0.88310 -0.00016 -0.01108 0.01890 0.00782 -0.87527 D7 -2.98003 -0.00015 -0.01137 0.01864 0.00726 -2.97277 D8 0.00149 0.00004 0.00056 -0.00045 0.00012 0.00160 D9 3.11512 0.00005 -0.00102 0.00352 0.00249 3.11762 D10 -0.00326 -0.00001 -0.00037 0.00043 0.00007 -0.00320 D11 -3.13465 -0.00004 -0.00108 0.00144 0.00036 -3.13429 D12 -3.11351 -0.00003 0.00147 -0.00411 -0.00264 -3.11614 D13 0.03829 -0.00006 0.00075 -0.00310 -0.00235 0.03595 D14 -1.56834 0.00002 -0.00179 0.00420 0.00241 -1.56593 D15 2.57075 -0.00001 -0.00173 0.00378 0.00206 2.57280 D16 0.53189 0.00001 -0.00154 0.00338 0.00184 0.53373 D17 1.53887 0.00004 -0.00379 0.00917 0.00538 1.54425 D18 -0.60522 0.00001 -0.00373 0.00875 0.00502 -0.60020 D19 -2.64408 0.00003 -0.00354 0.00835 0.00480 -2.63928 D20 0.00072 -0.00005 -0.00061 0.00034 -0.00027 0.00044 D21 3.13384 0.00000 -0.00023 0.00048 0.00025 3.13410 D22 -0.00260 0.00004 0.00040 -0.00009 0.00031 -0.00228 D23 -3.13557 -0.00001 0.00001 -0.00023 -0.00022 -3.13579 D24 0.00341 -0.00001 0.00000 -0.00022 -0.00022 0.00319 D25 3.13435 0.00001 0.00075 -0.00127 -0.00052 3.13383 D26 -0.00915 0.00007 0.00138 -0.00027 0.00111 -0.00804 D27 -3.11861 0.00000 -0.00169 0.00314 0.00145 -3.11717 D28 0.01349 -0.00004 -0.00106 0.00121 0.00015 0.01364 D29 3.14159 -0.00003 -0.00085 0.00066 -0.00018 3.14140 D30 0.90689 0.00015 -0.00193 -0.00004 -0.00198 0.90491 D31 3.02250 -0.00014 -0.00361 0.00150 -0.00211 3.02039 D32 -1.14238 -0.00009 -0.00329 0.00208 -0.00121 -1.14360 D33 3.03824 0.00014 -0.00154 -0.00081 -0.00234 3.03589 D34 -1.12933 -0.00015 -0.00322 0.00074 -0.00248 -1.13181 D35 0.98897 -0.00010 -0.00289 0.00131 -0.00158 0.98739 D36 -1.15969 0.00020 -0.00172 0.00007 -0.00165 -1.16134 D37 0.95593 -0.00009 -0.00340 0.00162 -0.00179 0.95414 D38 3.07423 -0.00004 -0.00308 0.00219 -0.00089 3.07334 D39 -1.04268 -0.00023 -0.00348 -0.01813 -0.02161 -1.06429 D40 1.09579 -0.00044 -0.00507 -0.01754 -0.02261 1.07318 D41 -3.12589 -0.00028 -0.00426 -0.01760 -0.02186 3.13544 D42 3.12673 0.00002 -0.00308 -0.01712 -0.02020 3.10653 D43 -1.01799 -0.00019 -0.00468 -0.01653 -0.02121 -1.03920 D44 1.04352 -0.00004 -0.00387 -0.01659 -0.02045 1.02306 D45 1.01628 -0.00003 -0.00295 -0.01834 -0.02129 0.99500 D46 -3.12843 -0.00024 -0.00454 -0.01775 -0.02229 3.13246 D47 -1.06693 -0.00009 -0.00373 -0.01781 -0.02154 -1.08847 D48 -0.01996 0.00003 -0.00081 0.01891 0.01810 -0.00186 D49 3.13572 0.00009 -0.00016 0.02065 0.02049 -3.12698 D50 2.06301 -0.00003 0.00029 0.01618 0.01647 2.07948 D51 -1.06449 0.00003 0.00094 0.01792 0.01886 -1.04563 D52 -2.11382 0.00017 0.00020 0.01718 0.01738 -2.09645 D53 1.04185 0.00022 0.00086 0.01891 0.01977 1.06163 D54 1.00737 -0.00022 -0.00041 -0.00054 -0.00095 1.00642 D55 3.10302 -0.00020 -0.00028 -0.00067 -0.00095 3.10207 D56 -1.08968 -0.00019 -0.00016 -0.00081 -0.00097 -1.09065 D57 -1.14579 0.00025 0.00202 -0.00238 -0.00036 -1.14615 D58 0.94985 0.00026 0.00215 -0.00251 -0.00036 0.94949 D59 3.04033 0.00027 0.00227 -0.00264 -0.00038 3.03996 D60 3.08005 -0.00006 0.00075 -0.00162 -0.00087 3.07918 D61 -1.10749 -0.00004 0.00088 -0.00175 -0.00087 -1.10836 D62 0.98299 -0.00003 0.00100 -0.00189 -0.00089 0.98210 D63 2.36930 -0.00008 0.00180 -0.00879 -0.00699 2.36231 D64 -0.80716 -0.00001 0.00514 -0.01252 -0.00738 -0.81454 D65 -1.75448 -0.00013 0.00010 -0.00741 -0.00731 -1.76180 D66 1.35224 -0.00005 0.00344 -0.01115 -0.00770 1.34454 D67 0.31081 -0.00009 0.00098 -0.00817 -0.00719 0.30362 D68 -2.86565 -0.00001 0.00433 -0.01190 -0.00757 -2.87323 D69 -0.01148 -0.00002 0.00024 -0.00159 -0.00135 -0.01283 D70 -3.13849 -0.00003 0.00002 -0.00100 -0.00098 -3.13947 D71 3.10445 0.00001 0.00025 -0.00051 -0.00025 3.10420 D72 -0.02255 0.00000 0.00003 0.00008 0.00011 -0.02245 D73 2.87996 -0.00001 0.00201 -0.00440 -0.00240 2.87756 D74 -0.26474 -0.00001 0.00183 -0.00410 -0.00227 -0.26700 D75 -0.27697 0.00000 0.00225 -0.00503 -0.00278 -0.27975 D76 2.86152 -0.00001 0.00207 -0.00472 -0.00265 2.85887 D77 3.12809 -0.00001 -0.00032 0.00043 0.00012 3.12820 D78 -0.03227 -0.00002 -0.00045 0.00047 0.00002 -0.03225 D79 -0.01045 -0.00001 -0.00014 0.00013 -0.00001 -0.01046 D80 3.11238 -0.00002 -0.00028 0.00017 -0.00011 3.11227 D81 -3.13110 0.00001 0.00037 -0.00050 -0.00013 -3.13123 D82 0.00195 0.00003 0.00069 -0.00064 0.00005 0.00201 D83 0.00747 0.00001 0.00020 -0.00020 0.00000 0.00747 D84 3.14053 0.00003 0.00052 -0.00034 0.00018 3.14071 D85 0.00606 0.00000 -0.00007 0.00011 0.00004 0.00610 D86 3.13841 0.00000 -0.00001 -0.00005 -0.00007 3.13834 D87 -3.11701 0.00001 0.00007 0.00007 0.00014 -3.11687 D88 0.01534 0.00001 0.00012 -0.00009 0.00003 0.01537 D89 3.14037 0.00001 0.00031 -0.00052 -0.00021 3.14017 D90 0.00146 0.00001 0.00023 -0.00029 -0.00005 0.00141 D91 0.00797 0.00001 0.00025 -0.00036 -0.00010 0.00787 D92 -3.13094 0.00001 0.00018 -0.00012 0.00005 -3.13089 D93 3.13989 0.00000 -0.00026 0.00045 0.00019 3.14008 D94 0.00143 -0.00001 -0.00037 0.00040 0.00003 0.00145 D95 -0.00439 -0.00001 -0.00018 0.00022 0.00004 -0.00435 D96 3.14033 -0.00002 -0.00029 0.00017 -0.00013 3.14021 D97 -0.00015 0.00000 -0.00004 0.00003 -0.00001 -0.00016 D98 -3.13316 -0.00002 -0.00036 0.00016 -0.00020 -3.13336 D99 3.13830 0.00001 0.00007 0.00008 0.00015 3.13845 D100 0.00529 -0.00001 -0.00025 0.00022 -0.00003 0.00526 D101 -3.12818 0.00001 0.00029 0.00039 0.00068 -3.12750 D102 0.01078 0.00001 -0.00025 0.00168 0.00143 0.01221 D103 0.00011 -0.00004 -0.00033 -0.00124 -0.00157 -0.00146 D104 3.13907 -0.00004 -0.00087 0.00005 -0.00082 3.13825 D105 -0.01206 0.00005 -0.00034 0.00183 0.00149 -0.01057 D106 3.12778 -0.00001 -0.00046 -0.00018 -0.00064 3.12715 D107 -3.14005 0.00010 0.00029 0.00352 0.00381 -3.13625 D108 -0.00021 0.00004 0.00017 0.00151 0.00168 0.00147 D109 -3.14137 0.00002 0.00018 0.00040 0.00058 -3.14079 D110 0.00001 0.00001 0.00029 0.00011 0.00040 0.00041 D111 0.00287 0.00002 0.00072 -0.00089 -0.00017 0.00270 D112 -3.13894 0.00002 0.00083 -0.00118 -0.00035 -3.13929 D113 3.14134 0.00001 0.00004 0.00053 0.00058 -3.14127 D114 -0.00066 -0.00001 -0.00008 -0.00019 -0.00027 -0.00092 D115 -0.00004 0.00002 -0.00006 0.00083 0.00076 0.00072 D116 3.14115 -0.00001 -0.00019 0.00011 -0.00008 3.14107 D117 -0.00005 -0.00002 -0.00010 -0.00058 -0.00068 -0.00073 D118 -3.14050 -0.00003 -0.00005 -0.00128 -0.00133 3.14135 D119 -3.14124 0.00001 0.00003 0.00015 0.00018 -3.14106 D120 0.00150 -0.00001 0.00008 -0.00056 -0.00048 0.00102 D121 3.14006 -0.00007 -0.00007 -0.00258 -0.00265 3.13741 D122 0.00018 -0.00001 0.00004 -0.00060 -0.00056 -0.00038 D123 -0.00265 -0.00006 -0.00012 -0.00189 -0.00201 -0.00466 D124 3.14066 0.00000 -0.00001 0.00008 0.00008 3.14074 Item Value Threshold Converged? Maximum Force 0.000994 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.145856 0.000006 NO RMS Displacement 0.032545 0.000004 NO Predicted change in Energy=-2.491263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976724 7.965982 6.703650 2 9 0 -2.003437 10.836370 2.778742 3 9 0 2.364177 9.332808 -0.098293 4 8 0 1.103684 8.450798 4.457161 5 7 0 1.116443 11.247801 5.084769 6 7 0 2.117987 10.979157 5.966681 7 7 0 2.708123 12.682050 4.582587 8 7 0 -0.484343 7.372780 6.507133 9 7 0 3.761342 4.163656 12.012688 10 6 0 3.041814 11.863743 5.621367 11 6 0 1.491878 12.261259 4.272035 12 6 0 -0.108818 10.467624 5.094016 13 6 0 -0.049121 9.211249 4.165424 14 6 0 -1.346511 8.340122 4.379538 15 6 0 -1.365157 7.109160 3.449623 16 6 0 -1.464449 7.888189 5.816491 17 6 0 -2.188677 7.255940 8.067127 18 6 0 -0.865622 7.014215 7.790862 19 6 0 2.980146 4.649917 11.300036 20 6 0 0.124077 6.415581 8.704603 21 6 0 -0.119163 6.328244 10.087024 22 6 0 0.810183 5.749141 10.939624 23 6 0 2.017387 5.246886 10.423100 24 6 0 2.275531 5.336503 9.045223 25 6 0 1.336853 5.914919 8.200424 26 6 0 0.066028 9.652297 2.702914 27 6 0 1.177500 9.285007 1.936324 28 6 0 1.279540 9.704676 0.615910 29 6 0 0.310631 10.489712 0.004124 30 6 0 -0.802269 10.864941 0.755748 31 6 0 -0.901569 10.444191 2.074599 32 1 0 3.987282 11.925508 6.141917 33 1 0 0.855971 12.655528 3.492826 34 1 0 0.960179 8.041427 5.330830 35 1 0 -2.210625 8.967718 4.149492 36 1 0 -2.739716 7.041950 8.970291 37 1 0 -1.034649 6.731255 10.505839 38 1 0 0.613480 5.689882 12.004084 39 1 0 3.206469 4.950936 8.645057 40 1 0 1.534700 5.976039 7.137300 41 1 0 1.954834 8.675839 2.377418 42 1 0 0.427664 10.796823 -1.028369 43 1 0 -1.591348 11.476784 0.334192 44 1 0 -0.937787 11.112707 4.800728 45 1 0 -0.260361 10.151426 6.125965 46 1 0 -0.476876 6.496846 3.615715 47 1 0 -2.251476 6.500023 3.643085 48 1 0 -1.384568 7.417399 2.402338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958964 0.000000 3 F 8.755562 5.441882 0.000000 4 O 4.683106 4.261719 4.808217 0.000000 5 N 5.490458 3.901370 5.664642 2.866579 0.000000 6 N 5.964765 5.212435 6.289275 3.114492 1.361259 7 N 7.684900 5.372075 5.765965 4.526969 2.200614 8 N 2.569527 5.310838 7.455697 2.808262 4.427349 9 N 9.383235 12.768068 13.241906 9.084532 10.255568 10 C 7.251666 5.881374 6.291211 4.093887 2.091500 11 C 6.658119 4.059243 5.332588 3.834654 1.352252 12 C 4.132072 3.014308 5.862047 2.437895 1.452593 13 C 4.069907 2.895386 4.900823 1.411508 2.520174 14 C 2.863402 3.037327 5.899627 2.453922 3.875318 15 C 3.730949 3.840518 5.607160 2.985013 5.095133 16 C 1.755015 4.267341 7.192355 2.959665 4.299234 17 C 1.727498 6.389117 9.576844 5.029829 5.979401 18 C 2.558250 6.405064 8.834378 4.129830 5.401368 19 C 8.222369 11.649925 12.338184 8.049394 9.253918 20 C 4.002814 7.693213 9.540400 4.810665 6.118688 21 C 4.721764 8.791170 10.905735 6.139702 7.123996 22 C 6.099059 10.019799 11.708680 7.029041 8.037934 23 C 6.794772 10.288128 11.292242 6.833179 8.082107 24 C 6.323235 9.371600 9.979087 5.667660 7.209169 25 C 5.005411 8.048158 9.033607 4.527368 6.180252 26 C 5.301687 2.385469 3.637351 2.365949 3.053234 27 C 6.459474 3.637960 2.355876 2.656309 3.710659 28 C 7.628854 4.091028 1.350855 4.044545 4.730595 29 C 7.877790 3.629543 2.359231 4.961416 5.199710 30 C 6.964895 2.352897 3.619835 4.812609 4.750628 31 C 5.645875 1.365187 4.076976 3.697466 3.712046 32 H 8.030615 6.955997 6.949589 4.819456 3.133460 33 H 6.854982 3.463447 5.119697 4.321002 2.140987 34 H 4.170076 4.807066 5.754498 0.975436 3.219596 35 H 2.848527 2.326746 6.253462 3.368458 4.140399 36 H 2.459201 7.298974 10.655373 6.093022 6.903363 37 H 4.444417 8.803326 11.435371 6.641972 7.376610 38 H 6.794468 10.883085 12.759443 8.051025 8.889340 39 H 7.147827 9.807911 9.816130 5.848864 7.529566 40 H 4.949835 7.425514 8.019335 3.673330 5.672679 41 H 6.598518 4.527346 2.593899 2.258414 3.827222 42 H 8.909974 4.517289 2.599706 6.004322 6.168326 43 H 7.403715 2.560424 4.519941 5.780888 5.472892 44 H 4.204789 2.302260 6.170204 3.372150 2.078170 45 H 3.533909 3.835540 6.804391 2.745480 2.044925 46 H 4.235911 4.675722 5.468831 2.650308 5.221911 47 H 3.470170 4.428602 6.582312 3.965519 5.996893 48 H 4.619220 3.494859 4.896431 3.388453 5.303062 6 7 8 9 10 6 N 0.000000 7 N 2.272404 0.000000 8 N 4.479974 6.487223 0.000000 9 N 9.257748 11.352476 7.657380 0.000000 10 C 1.324835 1.363833 5.778157 10.032849 0.000000 11 C 2.215315 1.323918 5.726983 11.429758 2.093088 12 C 2.445786 3.619447 3.422861 10.128484 3.486219 13 C 3.326617 4.452289 3.008818 10.078561 4.325433 14 C 4.635329 5.944209 2.491133 10.089501 5.763283 15 C 5.783143 6.995163 3.192757 10.405916 6.836952 16 C 4.733972 6.474101 1.305082 8.920421 6.012446 17 C 6.068078 8.097119 2.313436 7.780257 7.387261 18 C 5.286807 7.428932 1.386328 6.881737 6.594898 19 C 8.321495 10.474410 6.510652 1.163869 9.180978 20 C 5.683144 7.933281 2.472910 5.407800 6.906663 21 C 6.604019 8.869229 3.747003 4.842721 7.783033 22 C 7.334411 9.595797 4.894792 3.517751 8.405497 23 C 7.261455 9.479998 5.110076 2.596451 8.239471 24 C 6.429758 8.605772 4.266759 3.519810 7.410454 25 C 5.589838 7.795074 2.882594 4.845455 6.704247 26 C 4.077164 4.437707 4.468913 11.421578 4.718386 27 C 4.471961 4.570056 5.225957 11.594723 4.868787 28 C 5.563995 5.161407 6.576893 12.913125 5.729029 29 C 6.249654 5.613968 7.255093 14.004714 6.395369 30 C 5.974509 5.501767 6.736074 13.872725 6.280831 31 C 4.955019 4.932331 5.408789 12.647272 5.490443 32 H 2.102511 2.154093 6.391881 9.734647 1.081064 33 H 3.243896 2.149128 6.228155 12.375021 3.152066 34 H 3.221038 5.015033 1.979247 8.217716 4.362076 35 H 5.107342 6.178828 3.329016 10.980586 6.175880 36 H 6.936898 8.985634 3.356085 7.733338 8.239603 37 H 6.970491 9.192671 4.087058 5.644882 8.174230 38 H 8.166408 10.409446 5.852678 3.498354 9.206109 39 H 6.685652 8.747693 4.904910 3.502662 7.546967 40 H 5.171244 7.271455 2.534666 5.657922 6.263745 41 H 4.267868 4.634645 4.970120 10.791743 4.676266 42 H 7.198691 6.343296 8.327041 15.006049 7.224340 43 H 6.762524 6.163358 7.494899 14.782437 7.040607 44 H 3.273383 3.975309 4.135756 11.062707 4.132157 45 H 2.523301 4.194994 2.813597 9.310263 3.753799 46 H 5.687835 7.023945 3.021194 9.690998 6.723645 47 H 6.674874 7.981087 3.476670 10.567065 7.791149 48 H 6.136656 7.015707 4.202587 11.376559 7.051594 11 12 13 14 15 11 C 0.000000 12 C 2.540670 0.000000 13 C 3.418860 1.563435 0.000000 14 C 4.841830 2.562934 1.577317 0.000000 15 C 5.948372 3.944832 2.581297 1.542841 0.000000 16 C 5.499905 3.002198 2.545519 1.510956 2.493754 17 C 7.280276 4.845629 4.860476 3.934846 4.692662 18 C 6.743250 4.446546 4.317110 3.691398 4.370916 19 C 10.466148 9.049978 8.993603 8.957169 9.303683 20 C 7.462606 5.432277 5.333845 4.957083 5.505787 21 C 8.462281 6.485731 6.586499 6.174903 6.798340 22 C 9.345006 7.568341 7.656003 7.375585 7.917189 23 C 9.344152 7.757318 7.690588 7.576844 7.971139 24 C 8.446873 6.901127 6.650571 6.626427 6.907073 25 C 7.465407 5.697970 5.391469 5.261295 5.594388 26 C 3.361825 2.532331 1.531900 2.555022 3.012210 27 C 3.796374 3.608908 2.545373 3.637683 3.672804 28 C 4.466369 4.750059 3.822022 4.787802 4.664874 29 C 4.769569 5.107194 4.368101 5.148894 5.109585 30 C 4.424601 4.411271 3.863654 4.450030 4.656146 31 C 3.722775 3.121840 2.572618 3.152431 3.637036 32 H 3.136277 4.472310 5.250360 6.664108 7.687279 33 H 1.080275 2.877768 3.624174 4.925435 5.974736 34 H 4.383005 2.661817 1.935288 2.512966 3.132930 35 H 4.956910 2.749444 2.175238 1.092470 2.158441 36 H 8.198852 5.803652 5.918776 4.970039 5.689614 37 H 8.707731 6.641193 6.879135 6.341709 7.074053 38 H 10.185242 8.431938 8.618797 8.306567 8.894277 39 H 8.689302 7.350842 6.986862 7.100061 7.249154 40 H 6.907645 5.201009 4.669809 4.636326 4.826188 41 H 4.081560 3.853448 2.738514 3.875573 3.824453 42 H 5.601018 6.154656 5.451317 6.199075 6.071694 43 H 5.062440 5.086475 4.710569 5.124785 5.369657 44 H 2.738970 1.090568 2.192916 2.834022 4.246942 45 H 3.310407 1.089893 2.184555 2.740539 4.199853 46 H 6.126598 4.252990 2.802345 2.176547 1.091585 47 H 6.899283 4.736881 3.531848 2.178828 1.092721 48 H 5.935712 4.263396 2.847769 2.182244 1.091877 16 17 18 19 20 16 C 0.000000 17 C 2.447368 0.000000 18 C 2.240662 1.373036 0.000000 19 C 7.765957 6.630217 5.717879 0.000000 20 C 3.610150 2.541930 1.474038 4.243934 0.000000 21 C 4.741379 3.037020 2.510003 3.727452 1.406371 22 C 5.999664 4.417561 3.784632 2.459050 2.431091 23 C 6.349843 5.222823 4.285308 1.432583 2.811353 24 C 5.560868 4.956819 3.775576 2.460095 2.430882 25 C 4.174233 3.774317 2.495414 3.729375 1.405591 26 C 3.892146 6.292933 5.806434 10.364671 6.819089 27 C 4.897621 7.282514 6.603519 10.602486 7.426501 28 C 6.154278 8.575866 7.957401 11.941239 8.807962 29 C 6.610783 9.039682 8.607900 12.993350 9.608938 30 C 5.908524 8.270628 8.020283 12.810746 9.156376 31 C 4.566370 6.908834 6.666460 11.565034 7.825510 32 H 6.791703 7.978332 7.098627 8.975229 7.200765 33 H 5.788894 7.703873 7.298042 11.382199 8.163041 34 H 2.477533 4.244951 3.231172 7.156397 3.837289 35 H 2.121567 4.275340 4.345663 9.834520 5.719552 36 H 3.505550 1.079417 2.214509 6.623168 2.943507 37 H 4.849042 2.748525 2.734910 4.591437 2.164889 38 H 6.887427 5.079788 4.657557 2.679239 3.413610 39 H 6.200461 5.895307 4.644211 2.681557 3.413192 40 H 3.794173 4.045523 2.695644 4.601770 2.153948 41 H 4.913157 7.180361 6.326242 9.842379 6.963743 42 H 7.674135 10.105006 9.682952 14.010324 10.677930 43 H 6.553604 8.830097 8.720272 13.702351 9.930873 44 H 3.421500 5.206605 5.073829 9.967891 6.199256 45 H 2.582217 3.983761 3.602821 8.218181 4.555623 46 H 2.784699 4.829240 4.225003 8.626178 5.124894 47 H 2.696314 4.488597 4.403299 9.456303 5.591900 48 H 3.447385 5.723854 5.428449 10.289739 6.557301 21 22 23 24 25 21 C 0.000000 22 C 1.387794 0.000000 23 C 2.418084 1.405844 0.000000 24 C 2.793467 2.430282 1.404712 0.000000 25 C 2.418694 2.794295 2.418612 1.389016 0.000000 26 C 8.099920 9.145042 9.100370 7.983287 6.767984 27 C 8.766852 9.679705 9.435953 8.205657 7.114903 28 C 10.151781 11.065515 10.798022 9.546006 8.478820 29 C 10.916383 11.929281 11.787931 10.590461 9.442521 30 C 10.398123 11.510115 11.531292 10.428417 9.192484 31 C 9.041689 10.176555 10.258155 9.207173 7.940439 32 H 7.984743 8.441532 8.173922 7.400964 6.883996 33 H 9.190694 10.156529 10.211051 9.295826 8.235808 34 H 5.169270 6.060994 5.904097 4.779485 3.591446 35 H 6.826077 8.098791 8.430826 7.568322 6.189849 36 H 2.936625 4.260447 5.287999 5.297817 4.298989 37 H 1.084407 2.134508 3.394867 3.877631 3.406665 38 H 2.149277 1.084103 2.160258 3.412060 3.878369 39 H 3.877638 3.412383 2.159384 1.084178 2.149983 40 H 3.400026 3.877380 3.400166 2.144296 1.083102 41 H 8.321700 9.120700 8.746121 7.464156 6.473946 42 H 11.992463 12.994548 12.824397 11.606333 10.479992 43 H 11.126209 12.290177 12.394381 11.337454 10.069077 44 H 7.176778 8.337223 8.645922 7.855296 6.614296 45 H 5.506963 6.610408 6.907099 6.175459 4.980207 46 H 6.483381 7.473636 7.356918 6.196910 4.964656 47 H 6.789743 7.948400 8.109386 7.143575 5.829905 48 H 7.863963 8.971359 8.978700 7.864755 6.578859 26 27 28 29 30 26 C 0.000000 27 C 1.399261 0.000000 28 C 2.414734 1.389254 0.000000 29 C 2.836294 2.436426 1.389010 0.000000 30 C 2.452733 2.794537 2.387404 1.394375 0.000000 31 C 1.399328 2.384398 2.726149 2.399660 1.387897 32 H 5.689506 5.705624 6.542226 7.297382 7.285289 33 H 3.204273 3.726458 4.142895 4.142366 3.667091 34 H 3.209417 3.621656 5.009876 5.898289 5.657724 35 H 2.782874 4.059332 5.021012 5.085005 4.135266 36 H 7.346164 8.357786 9.645735 10.078881 9.265403 37 H 8.404143 9.211506 10.583354 11.234847 10.592716 38 H 10.124832 10.705272 12.093499 12.927844 12.462370 39 H 8.202087 8.240631 9.527764 10.664410 10.643620 40 H 5.944380 6.174708 7.516406 8.529583 8.371798 41 H 2.151048 1.081618 2.148822 3.409701 3.876029 42 H 3.919591 3.411341 2.149915 1.083538 2.168051 43 H 3.418551 3.877787 3.385518 2.168129 1.083839 44 H 2.746137 4.002466 4.940829 4.995406 4.054827 45 H 3.474614 4.513449 5.738605 6.157712 5.444447 46 H 3.329388 3.651186 4.730116 5.441207 5.231209 47 H 4.023876 4.735720 5.648156 5.976960 5.430417 48 H 2.681295 3.204578 3.939598 4.250204 3.864696 31 32 33 34 35 31 C 0.000000 32 H 6.529797 0.000000 33 H 3.160748 4.166021 0.000000 34 H 4.454484 4.990722 4.967801 0.000000 35 H 2.863352 7.150688 4.840988 3.508215 0.000000 36 H 7.905985 8.780737 8.628085 5.285249 5.218105 37 H 9.213545 8.440608 9.373036 5.698825 6.840163 38 H 11.112763 9.199488 11.000934 7.083946 8.967408 39 H 9.498565 7.451177 9.561960 5.057771 8.104909 40 H 7.178491 6.511692 7.639269 2.803432 5.648415 41 H 3.373100 5.372397 4.276629 3.180324 4.536131 42 H 3.394056 8.084419 4.907080 6.950913 6.092326 43 H 2.138004 8.065492 4.166027 6.578630 4.608192 44 H 2.807135 5.168727 2.703419 3.649115 2.577829 45 H 4.112229 4.603270 3.801335 2.563992 3.018467 46 H 4.258748 7.468653 6.302456 2.718911 3.065291 47 H 4.454083 8.637254 6.897032 3.941972 2.519451 48 H 3.082558 7.947596 5.800618 3.803067 2.477581 36 37 38 39 40 36 H 0.000000 37 H 2.315533 0.000000 38 H 4.719736 2.458765 0.000000 39 H 6.311516 4.961767 4.307285 0.000000 40 H 4.771441 4.303366 4.961463 2.473657 0.000000 41 H 8.256777 8.876353 10.167983 7.397621 5.488343 42 H 11.140223 12.316864 13.998579 11.639215 9.546918 43 H 9.775925 11.237987 13.211204 11.605009 9.290460 44 H 6.099448 7.194080 9.148869 8.361886 6.161015 45 H 4.889400 5.610738 7.431101 6.738682 4.656060 46 H 5.838585 6.916637 8.497341 6.422706 4.088917 47 H 5.376913 6.973631 8.875281 7.563634 5.178728 48 H 6.716800 8.140023 9.958416 8.132196 5.746261 41 42 43 44 45 41 H 0.000000 42 H 4.293042 0.000000 43 H 4.959382 2.528899 0.000000 44 H 4.491994 5.995216 4.528757 0.000000 45 H 4.597396 7.216261 6.088739 1.771784 0.000000 46 H 3.492077 6.393396 6.067143 4.787783 4.438940 47 H 4.901952 6.889322 6.012711 4.933839 4.843757 48 H 3.568739 5.145332 4.560547 4.428000 4.754382 46 47 48 46 H 0.000000 47 H 1.774814 0.000000 48 H 1.773022 1.769905 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): 0.2270121 0.0711565 0.0647396 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 3102.2417835663 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.018017 0.000448 0.000476 Rot= 1.000000 -0.000049 -0.000276 0.000444 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3024 2550. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3694 3493. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43251237 A.U. after 10 cycles NFock= 10 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 -0.000154883 0.000108048 -0.000097202 2 9 -0.000292405 -0.000310962 0.000071585 3 9 -0.000434527 0.000158488 0.000230505 4 8 -0.000338125 0.000393564 -0.000882134 5 7 -0.000756604 -0.000660083 0.000023079 6 7 0.000129517 0.000229667 -0.000225871 7 7 -0.000434710 -0.000405571 0.000101961 8 7 0.000013381 0.000186854 0.000140755 9 7 -0.000195029 0.000097080 -0.000124242 10 6 0.000109316 0.000075427 0.000032515 11 6 0.000516494 0.000312877 0.000225281 12 6 0.000327883 -0.000013366 -0.000060766 13 6 0.000471941 0.000145680 0.000016237 14 6 0.000422383 0.000126513 0.000019547 15 6 0.000049735 0.000166313 0.000203171 16 6 0.000086023 -0.000119581 0.000029937 17 6 0.000073265 0.000106038 -0.000123882 18 6 0.000062246 -0.000033505 -0.000176590 19 6 0.000315065 -0.000168334 0.000191709 20 6 -0.000008484 0.000033986 0.000003302 21 6 0.000249137 -0.000117360 -0.000208305 22 6 0.000071625 0.000019302 -0.000401870 23 6 0.000094096 -0.000061661 0.000138348 24 6 -0.000396664 0.000148864 0.000182970 25 6 -0.000140187 0.000001023 0.000115045 26 6 -0.000088958 0.000219330 -0.000041658 27 6 -0.000157140 -0.000052868 -0.000113933 28 6 0.000592864 -0.000211713 -0.000408355 29 6 -0.000042457 -0.000026485 0.000156747 30 6 0.000124073 -0.000099066 0.000065181 31 6 0.000147804 -0.000025005 0.000046374 32 1 0.000178464 0.000039064 0.000075551 33 1 -0.000082190 0.000076192 -0.000236035 34 1 0.000064472 -0.000610298 0.000897807 35 1 -0.000334021 0.000358661 -0.000267775 36 1 -0.000061842 -0.000060665 0.000193803 37 1 -0.000215900 0.000134607 0.000046187 38 1 0.000036611 -0.000042139 0.000201100 39 1 0.000175655 -0.000076394 -0.000002208 40 1 -0.000020505 0.000091329 -0.000199318 41 1 0.000080784 0.000066169 0.000023481 42 1 0.000074414 0.000024347 -0.000163471 43 1 -0.000164204 0.000102497 -0.000029520 44 1 -0.000052098 0.000132920 0.000040622 45 1 -0.000068775 -0.000136993 0.000397823 46 1 0.000232285 -0.000151974 0.000053363 47 1 -0.000264444 -0.000241610 0.000094313 48 1 0.000004620 0.000070793 -0.000255165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897807 RMS 0.000238523 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 0.001050840 RMS 0.000166382 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= 1.06D-05 DEPred=-2.49D-05 R=-4.27D-01 Trust test=-4.27D-01 RLast= 8.35D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00240 0.00415 0.00648 0.00893 Eigenvalues --- 0.01024 0.01096 0.01196 0.01468 0.01530 Eigenvalues --- 0.01617 0.01651 0.01661 0.01696 0.01738 Eigenvalues --- 0.01925 0.02020 0.02023 0.02086 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02161 Eigenvalues --- 0.02162 0.02168 0.02172 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02289 0.02402 Eigenvalues --- 0.02457 0.02490 0.02988 0.04153 0.04412 Eigenvalues --- 0.04914 0.05255 0.05381 0.05524 0.05560 Eigenvalues --- 0.05830 0.06765 0.07767 0.09651 0.12747 Eigenvalues --- 0.15650 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16047 0.16316 0.17161 Eigenvalues --- 0.17630 0.18832 0.20121 0.21829 0.22014 Eigenvalues --- 0.22383 0.22804 0.23025 0.23543 0.23687 Eigenvalues --- 0.23768 0.24299 0.24543 0.24644 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25041 0.25104 Eigenvalues --- 0.25316 0.26476 0.26782 0.28239 0.29029 Eigenvalues --- 0.29211 0.30557 0.32102 0.34293 0.34435 Eigenvalues --- 0.34443 0.34600 0.34737 0.34856 0.35206 Eigenvalues --- 0.35343 0.35382 0.35392 0.35448 0.35482 Eigenvalues --- 0.35555 0.35695 0.35779 0.35867 0.35988 Eigenvalues --- 0.37654 0.39622 0.40686 0.41220 0.41856 Eigenvalues --- 0.42326 0.42939 0.43862 0.44759 0.44889 Eigenvalues --- 0.45865 0.46077 0.46214 0.46427 0.46640 Eigenvalues --- 0.47211 0.47499 0.47658 0.49009 0.50503 Eigenvalues --- 0.51814 0.52526 0.53880 0.55036 0.58353 Eigenvalues --- 0.61144 0.63528 1.25583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.61408541D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32707 0.40335 0.07020 0.09240 0.10698 Iteration 1 RMS(Cart)= 0.02104280 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00012278 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00007 0.00120 -0.00089 0.00031 3.31681 R2 3.26450 0.00009 0.00015 0.00009 0.00024 3.26474 R3 2.57983 0.00018 0.00010 0.00009 0.00019 2.58002 R4 2.55275 -0.00051 -0.00119 0.00048 -0.00071 2.55204 R5 2.66736 -0.00010 -0.00052 0.00032 -0.00020 2.66716 R6 1.84331 0.00105 0.00054 0.00062 0.00116 1.84447 R7 2.57241 0.00015 0.00068 -0.00053 0.00014 2.57255 R8 2.55539 0.00021 0.00046 -0.00006 0.00040 2.55579 R9 2.74500 -0.00046 -0.00103 0.00018 -0.00084 2.74416 R10 2.50358 -0.00005 -0.00028 0.00018 -0.00010 2.50347 R11 2.57727 -0.00017 -0.00002 -0.00016 -0.00019 2.57708 R12 2.50184 -0.00030 -0.00060 0.00005 -0.00055 2.50129 R13 2.46625 -0.00016 -0.00052 0.00025 -0.00027 2.46598 R14 2.61978 -0.00023 0.00000 -0.00028 -0.00028 2.61950 R15 2.19939 -0.00025 -0.00009 -0.00003 -0.00012 2.19928 R16 2.04291 0.00019 0.00022 0.00007 0.00029 2.04320 R17 2.04142 0.00025 0.00029 0.00013 0.00043 2.04185 R18 2.95446 -0.00006 0.00032 -0.00039 -0.00006 2.95440 R19 2.06087 0.00011 0.00027 0.00015 0.00041 2.06129 R20 2.05960 0.00043 0.00034 0.00026 0.00060 2.06020 R21 2.98070 -0.00043 -0.00055 -0.00031 -0.00086 2.97984 R22 2.89487 0.00010 -0.00003 0.00024 0.00021 2.89508 R23 2.91555 0.00007 0.00002 0.00015 0.00018 2.91572 R24 2.85529 -0.00016 0.00004 -0.00050 -0.00046 2.85484 R25 2.06447 0.00053 0.00048 0.00014 0.00062 2.06509 R26 2.06280 0.00028 0.00022 0.00025 0.00047 2.06327 R27 2.06494 0.00037 0.00041 0.00026 0.00067 2.06561 R28 2.06335 0.00026 0.00044 0.00009 0.00054 2.06388 R29 2.59466 0.00006 0.00000 0.00012 0.00012 2.59478 R30 2.03980 0.00021 0.00022 0.00013 0.00035 2.04015 R31 2.78553 -0.00008 -0.00012 0.00004 -0.00009 2.78544 R32 2.70719 0.00015 -0.00002 0.00023 0.00021 2.70740 R33 2.65766 -0.00014 -0.00006 -0.00013 -0.00018 2.65747 R34 2.65618 -0.00018 0.00002 -0.00025 -0.00023 2.65595 R35 2.62255 0.00011 -0.00013 0.00027 0.00014 2.62269 R36 2.04923 0.00025 0.00029 0.00016 0.00044 2.04968 R37 2.65666 -0.00009 0.00005 -0.00018 -0.00013 2.65653 R38 2.04866 0.00019 0.00026 0.00008 0.00034 2.04900 R39 2.65452 -0.00006 -0.00002 -0.00008 -0.00010 2.65442 R40 2.62486 0.00011 -0.00010 0.00025 0.00015 2.62501 R41 2.04880 0.00018 0.00027 0.00005 0.00032 2.04912 R42 2.04677 0.00020 0.00016 0.00016 0.00031 2.04708 R43 2.64422 0.00014 0.00012 0.00005 0.00017 2.64439 R44 2.64435 -0.00019 -0.00025 0.00013 -0.00012 2.64423 R45 2.62531 0.00012 0.00024 -0.00008 0.00016 2.62547 R46 2.04396 0.00003 0.00008 0.00002 0.00010 2.04406 R47 2.62485 0.00004 0.00031 -0.00023 0.00008 2.62493 R48 2.63499 0.00012 -0.00013 0.00025 0.00012 2.63511 R49 2.04759 0.00017 0.00023 0.00008 0.00031 2.04790 R50 2.62275 0.00001 0.00006 -0.00002 0.00003 2.62278 R51 2.04816 0.00019 0.00020 0.00013 0.00034 2.04849 A1 1.55847 -0.00014 -0.00016 -0.00031 -0.00047 1.55800 A2 1.86614 0.00050 -0.00016 0.00124 0.00109 1.86723 A3 1.91030 -0.00027 -0.00084 0.00045 -0.00039 1.90991 A4 2.10654 0.00007 -0.00106 0.00074 -0.00031 2.10623 A5 2.26600 0.00020 0.00182 -0.00113 0.00069 2.26669 A6 1.78484 0.00024 0.00095 -0.00073 0.00022 1.78506 A7 1.78517 0.00030 0.00097 -0.00071 0.00025 1.78542 A8 1.96669 -0.00003 0.00005 -0.00027 -0.00022 1.96647 A9 2.01366 -0.00025 -0.00103 0.00086 -0.00017 2.01350 A10 2.12057 0.00016 0.00073 -0.00050 0.00023 2.12080 A11 2.14892 0.00009 0.00030 -0.00035 -0.00006 2.14886 A12 1.93080 -0.00001 -0.00005 0.00014 0.00009 1.93089 A13 2.14554 0.00006 -0.00005 0.00024 0.00019 2.14573 A14 2.20679 -0.00004 0.00011 -0.00038 -0.00027 2.20652 A15 1.97754 -0.00012 -0.00083 0.00064 -0.00019 1.97735 A16 1.89838 0.00001 0.00109 -0.00079 0.00030 1.89868 A17 1.85369 0.00002 -0.00015 -0.00029 -0.00044 1.85325 A18 1.92264 0.00013 -0.00023 0.00058 0.00035 1.92299 A19 1.91191 -0.00001 0.00080 -0.00079 0.00001 1.91192 A20 1.89711 -0.00003 -0.00069 0.00063 -0.00006 1.89705 A21 1.91917 -0.00006 0.00134 -0.00130 0.00003 1.91920 A22 1.92429 0.00021 -0.00110 0.00034 -0.00076 1.92353 A23 1.86611 0.00002 0.00034 0.00076 0.00110 1.86722 A24 1.90899 -0.00036 -0.00016 -0.00077 -0.00093 1.90806 A25 1.91617 0.00045 -0.00048 0.00126 0.00077 1.91694 A26 1.92883 -0.00025 0.00008 -0.00025 -0.00017 1.92866 A27 1.94848 0.00018 -0.00038 0.00051 0.00012 1.94860 A28 1.93745 -0.00030 -0.00053 -0.00113 -0.00166 1.93578 A29 1.88046 -0.00001 0.00061 -0.00016 0.00045 1.88091 A30 1.91094 0.00013 0.00042 -0.00050 -0.00007 1.91087 A31 1.89850 -0.00002 -0.00002 0.00059 0.00058 1.89907 A32 1.88636 0.00002 -0.00008 0.00075 0.00066 1.88702 A33 1.92411 -0.00003 -0.00022 0.00023 0.00001 1.92411 A34 1.92608 0.00002 0.00013 -0.00001 0.00012 1.92620 A35 1.93167 0.00001 0.00000 -0.00005 -0.00005 1.93162 A36 1.89696 -0.00002 0.00015 -0.00024 -0.00009 1.89687 A37 1.89522 0.00000 -0.00008 -0.00006 -0.00014 1.89508 A38 1.88890 0.00001 0.00002 0.00013 0.00015 1.88905 A39 1.97917 0.00013 -0.00008 0.00055 0.00047 1.97964 A40 2.13500 -0.00006 -0.00131 0.00128 -0.00003 2.13497 A41 2.16854 -0.00006 0.00143 -0.00174 -0.00031 2.16823 A42 1.93171 -0.00002 -0.00008 0.00025 0.00017 1.93188 A43 2.10483 0.00006 0.00053 -0.00034 0.00019 2.10502 A44 2.24640 -0.00005 -0.00047 0.00011 -0.00036 2.24604 A45 1.98865 0.00006 0.00028 -0.00022 0.00006 1.98871 A46 2.08793 -0.00016 -0.00036 0.00010 -0.00026 2.08768 A47 2.20651 0.00010 0.00009 0.00012 0.00020 2.20671 A48 2.11581 0.00014 0.00038 -0.00003 0.00035 2.11616 A49 2.09627 -0.00009 -0.00016 0.00004 -0.00012 2.09615 A50 2.07111 -0.00005 -0.00023 -0.00001 -0.00023 2.07087 A51 2.11062 0.00003 0.00011 0.00001 0.00012 2.11075 A52 2.09737 -0.00008 -0.00007 -0.00021 -0.00028 2.09709 A53 2.07504 0.00005 -0.00004 0.00020 0.00015 2.07520 A54 2.09254 0.00011 0.00026 0.00005 0.00031 2.09285 A55 2.09963 0.00003 0.00006 0.00012 0.00018 2.09981 A56 2.09097 -0.00013 -0.00032 -0.00017 -0.00049 2.09048 A57 2.09561 0.00011 0.00020 0.00008 0.00028 2.09589 A58 2.09847 0.00011 0.00032 0.00004 0.00036 2.09883 A59 2.08910 -0.00023 -0.00052 -0.00012 -0.00064 2.08846 A60 2.09319 0.00016 0.00038 0.00009 0.00047 2.09366 A61 2.09111 -0.00015 -0.00035 -0.00017 -0.00052 2.09059 A62 2.09888 -0.00001 -0.00003 0.00008 0.00005 2.09893 A63 2.10977 -0.00002 -0.00001 -0.00002 -0.00003 2.10973 A64 2.08241 -0.00008 -0.00019 -0.00013 -0.00031 2.08210 A65 2.09098 0.00010 0.00020 0.00015 0.00035 2.09132 A66 2.10270 0.00043 0.00066 -0.00016 0.00050 2.10319 A67 2.14079 -0.00046 -0.00065 0.00017 -0.00049 2.14030 A68 2.03959 0.00003 0.00001 0.00000 0.00000 2.03959 A69 2.09411 0.00002 0.00029 -0.00011 0.00018 2.09430 A70 2.08895 0.00001 -0.00001 0.00003 0.00001 2.08897 A71 2.10012 -0.00003 -0.00028 0.00008 -0.00020 2.09992 A72 2.06954 0.00011 0.00045 -0.00013 0.00032 2.06986 A73 2.07465 -0.00001 0.00014 -0.00014 0.00000 2.07465 A74 2.13900 -0.00010 -0.00059 0.00027 -0.00032 2.13868 A75 2.06169 0.00003 0.00032 -0.00017 0.00015 2.06183 A76 2.09965 -0.00008 -0.00055 0.00019 -0.00035 2.09930 A77 2.12184 0.00005 0.00023 -0.00002 0.00021 2.12205 A78 2.08030 0.00001 0.00001 0.00004 0.00005 2.08035 A79 2.12155 0.00005 0.00033 -0.00012 0.00020 2.12175 A80 2.08133 -0.00006 -0.00033 0.00008 -0.00025 2.08108 A81 2.08183 -0.00015 -0.00008 0.00008 0.00000 2.08183 A82 2.04967 0.00013 0.00012 -0.00005 0.00007 2.04974 A83 2.15168 0.00002 -0.00003 -0.00003 -0.00006 2.15161 A84 3.14114 -0.00008 -0.00099 0.00026 -0.00073 3.14041 A85 3.14322 0.00002 0.00085 -0.00154 -0.00069 3.14253 D1 0.00068 -0.00002 0.00047 -0.00222 -0.00175 -0.00107 D2 3.11052 0.00010 0.00214 0.00069 0.00284 3.11336 D3 0.00684 0.00000 -0.00082 0.00168 0.00086 0.00769 D4 -3.11249 0.00001 -0.00010 0.00082 0.00071 -3.11177 D5 1.23101 -0.00025 -0.01388 0.00751 -0.00637 1.22464 D6 -0.87527 0.00010 -0.01384 0.00909 -0.00475 -0.88002 D7 -2.97277 0.00027 -0.01352 0.00874 -0.00478 -2.97754 D8 0.00160 0.00001 0.00025 0.00023 0.00048 0.00209 D9 3.11762 0.00002 -0.00232 0.00247 0.00015 3.11777 D10 -0.00320 0.00001 -0.00031 0.00016 -0.00015 -0.00335 D11 -3.13429 -0.00004 -0.00099 -0.00007 -0.00105 -3.13535 D12 -3.11614 0.00000 0.00264 -0.00239 0.00024 -3.11590 D13 0.03595 -0.00005 0.00196 -0.00262 -0.00066 0.03529 D14 -1.56593 0.00006 -0.00276 0.00250 -0.00026 -1.56619 D15 2.57280 -0.00004 -0.00269 0.00189 -0.00080 2.57200 D16 0.53373 -0.00002 -0.00235 0.00170 -0.00065 0.53308 D17 1.54425 0.00007 -0.00598 0.00529 -0.00069 1.54356 D18 -0.60020 -0.00003 -0.00591 0.00468 -0.00123 -0.60143 D19 -2.63928 -0.00001 -0.00557 0.00449 -0.00108 -2.64036 D20 0.00044 -0.00002 -0.00012 -0.00056 -0.00068 -0.00024 D21 3.13410 0.00000 -0.00031 0.00021 -0.00010 3.13399 D22 -0.00228 0.00002 -0.00006 0.00065 0.00059 -0.00169 D23 -3.13579 0.00000 0.00013 -0.00013 0.00000 -3.13579 D24 0.00319 -0.00002 0.00022 -0.00046 -0.00024 0.00295 D25 3.13383 0.00003 0.00092 -0.00022 0.00070 3.13453 D26 -0.00804 0.00004 0.00002 0.00212 0.00214 -0.00590 D27 -3.11717 -0.00009 -0.00163 -0.00092 -0.00255 -3.11972 D28 0.01364 -0.00004 -0.00068 -0.00079 -0.00148 0.01217 D29 3.14140 -0.00003 -0.00041 -0.00080 -0.00120 3.14020 D30 0.90491 0.00002 -0.00186 -0.00326 -0.00512 0.89979 D31 3.02039 0.00002 -0.00248 -0.00416 -0.00663 3.01375 D32 -1.14360 -0.00023 -0.00279 -0.00416 -0.00695 -1.15055 D33 3.03589 0.00006 -0.00120 -0.00340 -0.00461 3.03128 D34 -1.13181 0.00005 -0.00182 -0.00430 -0.00612 -1.13794 D35 0.98739 -0.00020 -0.00213 -0.00431 -0.00644 0.98095 D36 -1.16134 0.00009 -0.00169 -0.00276 -0.00445 -1.16579 D37 0.95414 0.00008 -0.00231 -0.00366 -0.00597 0.94817 D38 3.07334 -0.00017 -0.00262 -0.00366 -0.00628 3.06706 D39 -1.06429 0.00013 0.01266 -0.00005 0.01261 -1.05168 D40 1.07318 0.00021 0.01256 -0.00115 0.01141 1.08459 D41 3.13544 0.00005 0.01252 -0.00098 0.01154 -3.13621 D42 3.10653 0.00030 0.01180 0.00184 0.01364 3.12017 D43 -1.03920 0.00038 0.01169 0.00075 0.01245 -1.02675 D44 1.02306 0.00022 0.01166 0.00091 0.01258 1.03564 D45 0.99500 0.00013 0.01245 0.00094 0.01339 1.00839 D46 3.13246 0.00021 0.01234 -0.00015 0.01219 -3.13853 D47 -1.08847 0.00006 0.01231 0.00001 0.01233 -1.07614 D48 -0.00186 -0.00023 -0.01326 -0.00101 -0.01427 -0.01613 D49 -3.12698 -0.00034 -0.01437 -0.00091 -0.01528 3.14092 D50 2.07948 -0.00003 -0.01173 -0.00143 -0.01315 2.06633 D51 -1.04563 -0.00015 -0.01284 -0.00133 -0.01417 -1.05980 D52 -2.09645 -0.00035 -0.01218 -0.00174 -0.01392 -2.11037 D53 1.06163 -0.00047 -0.01330 -0.00164 -0.01494 1.04669 D54 1.00642 -0.00008 0.00043 -0.00216 -0.00173 1.00470 D55 3.10207 -0.00011 0.00056 -0.00232 -0.00176 3.10031 D56 -1.09065 -0.00008 0.00067 -0.00220 -0.00153 -1.09218 D57 -1.14615 0.00008 0.00107 -0.00071 0.00036 -1.14579 D58 0.94949 0.00005 0.00120 -0.00087 0.00033 0.94982 D59 3.03996 0.00009 0.00131 -0.00075 0.00056 3.04052 D60 3.07918 -0.00001 0.00094 -0.00167 -0.00073 3.07845 D61 -1.10836 -0.00003 0.00107 -0.00183 -0.00076 -1.10912 D62 0.98210 0.00000 0.00118 -0.00171 -0.00053 0.98158 D63 2.36231 -0.00013 0.00518 -0.00607 -0.00089 2.36142 D64 -0.81454 0.00001 0.00700 -0.00279 0.00421 -0.81033 D65 -1.76180 -0.00001 0.00462 -0.00654 -0.00192 -1.76372 D66 1.34454 0.00012 0.00645 -0.00327 0.00318 1.34772 D67 0.30362 0.00005 0.00479 -0.00568 -0.00089 0.30274 D68 -2.87323 0.00018 0.00662 -0.00240 0.00422 -2.86901 D69 -0.01283 0.00002 0.00102 -0.00090 0.00012 -0.01271 D70 -3.13947 0.00001 0.00073 -0.00090 -0.00017 -3.13965 D71 3.10420 0.00001 0.00025 0.00004 0.00029 3.10449 D72 -0.02245 0.00000 -0.00005 0.00004 -0.00001 -0.02245 D73 2.87756 0.00000 0.00304 -0.00237 0.00067 2.87823 D74 -0.26700 0.00000 0.00280 -0.00223 0.00057 -0.26644 D75 -0.27975 0.00001 0.00335 -0.00237 0.00098 -0.27877 D76 2.85887 0.00001 0.00312 -0.00224 0.00088 2.85975 D77 3.12820 -0.00001 -0.00033 0.00001 -0.00032 3.12789 D78 -0.03225 -0.00002 -0.00040 -0.00014 -0.00054 -0.03279 D79 -0.01046 -0.00001 -0.00009 -0.00012 -0.00021 -0.01068 D80 3.11227 -0.00002 -0.00016 -0.00027 -0.00043 3.11184 D81 -3.13123 0.00001 0.00038 -0.00002 0.00035 -3.13088 D82 0.00201 0.00003 0.00054 0.00029 0.00082 0.00283 D83 0.00747 0.00001 0.00015 0.00010 0.00025 0.00772 D84 3.14071 0.00003 0.00031 0.00042 0.00072 3.14143 D85 0.00610 0.00000 -0.00008 0.00006 -0.00002 0.00607 D86 3.13834 0.00000 0.00001 -0.00005 -0.00004 3.13830 D87 -3.11687 0.00001 -0.00001 0.00021 0.00020 -3.11667 D88 0.01537 0.00001 0.00008 0.00010 0.00018 0.01556 D89 3.14017 0.00001 0.00035 -0.00012 0.00022 3.14039 D90 0.00141 0.00001 0.00021 0.00002 0.00022 0.00163 D91 0.00787 0.00001 0.00025 -0.00001 0.00024 0.00811 D92 -3.13089 0.00001 0.00011 0.00013 0.00024 -3.13065 D93 3.14008 0.00000 -0.00029 0.00011 -0.00019 3.13989 D94 0.00145 -0.00001 -0.00031 -0.00007 -0.00038 0.00107 D95 -0.00435 -0.00001 -0.00015 -0.00003 -0.00018 -0.00454 D96 3.14021 -0.00001 -0.00017 -0.00021 -0.00038 3.13983 D97 -0.00016 0.00000 -0.00003 -0.00003 -0.00005 -0.00021 D98 -3.13336 -0.00002 -0.00018 -0.00034 -0.00053 -3.13388 D99 3.13845 0.00000 -0.00001 0.00015 0.00014 3.13860 D100 0.00526 -0.00001 -0.00017 -0.00016 -0.00033 0.00493 D101 -3.12750 -0.00002 -0.00021 -0.00003 -0.00024 -3.12774 D102 0.01221 -0.00010 -0.00120 -0.00021 -0.00141 0.01080 D103 -0.00146 0.00008 0.00083 -0.00012 0.00071 -0.00074 D104 3.13825 0.00001 -0.00016 -0.00030 -0.00045 3.13780 D105 -0.01057 -0.00017 -0.00132 -0.00018 -0.00149 -0.01207 D106 3.12715 0.00005 0.00009 0.00031 0.00039 3.12754 D107 -3.13625 -0.00029 -0.00239 -0.00009 -0.00248 -3.13873 D108 0.00147 -0.00007 -0.00099 0.00040 -0.00059 0.00088 D109 -3.14079 -0.00004 -0.00025 -0.00001 -0.00026 -3.14105 D110 0.00041 -0.00004 -0.00010 -0.00021 -0.00030 0.00011 D111 0.00270 0.00004 0.00074 0.00017 0.00091 0.00362 D112 -3.13929 0.00004 0.00090 -0.00003 0.00087 -3.13841 D113 -3.14127 -0.00003 -0.00038 0.00006 -0.00032 -3.14158 D114 -0.00092 0.00002 0.00009 -0.00005 0.00004 -0.00088 D115 0.00072 -0.00003 -0.00054 0.00026 -0.00027 0.00045 D116 3.14107 0.00002 -0.00007 0.00015 0.00008 3.14115 D117 -0.00073 0.00005 0.00039 0.00001 0.00041 -0.00033 D118 3.14135 0.00009 0.00087 -0.00003 0.00084 -3.14099 D119 -3.14106 0.00000 -0.00008 0.00012 0.00005 -3.14102 D120 0.00102 0.00004 0.00040 0.00008 0.00048 0.00150 D121 3.13741 0.00022 0.00176 0.00013 0.00189 3.13930 D122 -0.00038 0.00000 0.00038 -0.00035 0.00003 -0.00035 D123 -0.00466 0.00017 0.00129 0.00017 0.00146 -0.00320 D124 3.14074 -0.00004 -0.00008 -0.00031 -0.00039 3.14034 Item Value Threshold Converged? Maximum Force 0.001051 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.098720 0.000006 NO RMS Displacement 0.021055 0.000004 NO Predicted change in Energy=-2.973221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978735 7.964941 6.692649 2 9 0 -2.023085 10.810601 2.782190 3 9 0 2.360569 9.381039 -0.108255 4 8 0 1.103427 8.435127 4.438200 5 7 0 1.127247 11.222083 5.095909 6 7 0 2.125837 10.939544 5.976942 7 7 0 2.728656 12.650808 4.609144 8 7 0 -0.485115 7.373617 6.500778 9 7 0 3.761119 4.193546 12.022968 10 6 0 3.055489 11.821698 5.641388 11 6 0 1.510650 12.240487 4.292782 12 6 0 -0.102091 10.449127 5.096578 13 6 0 -0.048149 9.201040 4.156582 14 6 0 -1.346205 8.331320 4.369028 15 6 0 -1.362728 7.097716 3.442424 16 6 0 -1.465708 7.883219 5.806799 17 6 0 -2.190604 7.261869 8.059845 18 6 0 -0.867018 7.020348 7.785632 19 6 0 2.980067 4.675320 11.307218 20 6 0 0.122894 6.427168 8.702620 21 6 0 -0.121000 6.344670 10.085124 22 6 0 0.808691 5.770229 10.940617 23 6 0 2.017075 5.267739 10.427273 24 6 0 2.275727 5.352905 9.049260 25 6 0 1.336836 5.926685 8.201415 26 6 0 0.061467 9.653870 2.697136 27 6 0 1.176389 9.304733 1.926917 28 6 0 1.272673 9.734972 0.609387 29 6 0 0.294069 10.513101 0.004149 30 6 0 -0.822703 10.869685 0.759217 31 6 0 -0.916000 10.438490 2.075148 32 1 0 4.000560 11.873268 6.164082 33 1 0 0.879038 12.645348 3.515198 34 1 0 0.964656 8.022246 5.311668 35 1 0 -2.209935 8.958813 4.135725 36 1 0 -2.741815 7.051294 8.963926 37 1 0 -1.037549 6.748193 10.501725 38 1 0 0.611496 5.714674 12.005372 39 1 0 3.207882 4.967428 8.651388 40 1 0 1.535453 5.984766 7.138097 41 1 0 1.961545 8.702125 2.363274 42 1 0 0.406854 10.828855 -1.026379 43 1 0 -1.619794 11.474770 0.342550 44 1 0 -0.927444 11.101609 4.808700 45 1 0 -0.256156 10.124204 6.125773 46 1 0 -0.474206 6.486170 3.611667 47 1 0 -2.249283 6.488364 3.636125 48 1 0 -1.380402 7.403188 2.394002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929781 0.000000 3 F 8.761610 5.441943 0.000000 4 O 4.686968 4.261493 4.810968 0.000000 5 N 5.478835 3.930293 5.656311 2.863612 0.000000 6 N 5.951232 5.237997 6.285989 3.112098 1.361334 7 N 7.672852 5.413239 5.751585 4.521344 2.200615 8 N 2.569946 5.292080 7.470407 2.811494 4.402733 9 N 9.384102 12.752820 13.267939 9.087522 10.213803 10 C 7.238203 5.915170 6.284754 4.089873 2.091698 11 C 6.647874 4.100456 5.316760 3.829848 1.352463 12 C 4.122342 3.029401 5.856261 2.437812 1.452147 13 C 4.067912 2.894825 4.901343 1.411403 2.519624 14 C 2.863320 3.020440 5.906620 2.452806 3.873349 15 C 3.731960 3.828511 5.628839 2.976938 5.093564 16 C 1.755181 4.245997 7.202203 2.962790 4.286816 17 C 1.727625 6.362013 9.587592 5.034232 5.956202 18 C 2.558558 6.382550 8.848934 4.133952 5.372734 19 C 8.223332 11.633973 12.362872 8.052413 9.212677 20 C 4.003103 7.672758 9.558456 4.814419 6.083445 21 C 4.722374 8.768997 10.921662 6.144671 7.087985 22 C 6.099721 9.999212 11.727057 7.033490 7.999050 23 C 6.795619 10.271003 11.315237 6.836381 8.041731 24 C 6.323427 9.356410 10.004657 5.668885 7.169047 25 C 5.005499 8.031794 9.057109 4.528637 6.142421 26 C 5.297115 2.385501 3.637380 2.366921 3.057661 27 C 6.463149 3.638099 2.355851 2.658585 3.704208 28 C 7.629780 4.091463 1.350481 4.046980 4.728798 29 C 7.870222 3.629768 2.358945 4.963249 5.207961 30 C 6.949218 2.353046 3.619641 4.813727 4.767955 31 C 5.629799 1.365288 4.076930 3.698049 3.730131 32 H 8.016543 6.989331 6.945717 4.815897 3.133842 33 H 6.847249 3.510828 5.097064 4.316045 2.141481 34 H 4.178604 4.806223 5.759381 0.976051 3.211221 35 H 2.848981 2.301324 6.251332 3.368102 4.145013 36 H 2.459590 7.270682 10.666139 6.097793 6.879438 37 H 4.444968 8.778705 11.447741 6.647997 7.343356 38 H 6.795475 10.861702 12.776598 8.056361 8.850888 39 H 7.148145 9.795569 9.845266 5.848472 7.489405 40 H 4.949486 7.411194 8.045191 3.671561 5.636191 41 H 6.610091 4.527520 2.593955 2.261188 3.809664 42 H 8.902112 4.517757 2.599255 6.006394 6.177055 43 H 7.381692 2.560392 4.519981 5.781843 5.495863 44 H 4.194729 2.322037 6.160182 3.372215 2.078162 45 H 3.520824 3.843531 6.801666 2.747608 2.044446 46 H 4.236966 4.667737 5.500367 2.640174 5.215026 47 H 3.471991 4.411588 6.605959 3.959025 5.995000 48 H 4.620455 3.489155 4.916102 3.378321 5.307784 6 7 8 9 10 6 N 0.000000 7 N 2.272155 0.000000 8 N 4.450540 6.461838 0.000000 9 N 9.205274 11.294072 7.657542 0.000000 10 C 1.324780 1.363735 5.749769 9.970515 0.000000 11 C 2.215243 1.323627 5.704800 11.383042 2.093000 12 C 2.445243 3.619132 3.402535 10.101068 3.485839 13 C 3.326007 4.451557 3.004274 10.073011 4.324935 14 C 4.630690 5.943074 2.490587 10.089040 5.759908 15 C 5.775250 6.995533 3.193721 10.407389 6.831697 16 C 4.719032 6.461963 1.304938 8.920436 5.998349 17 C 6.041146 8.071377 2.313412 7.781000 7.359515 18 C 5.252488 7.397366 1.386182 6.882258 6.560243 19 C 8.269345 10.418053 6.510773 1.163807 9.120199 20 C 5.639383 7.891784 2.472560 5.408369 6.860919 21 C 6.560358 8.824640 3.746845 4.842874 7.735289 22 C 7.286616 9.545480 4.894585 3.517704 8.351659 23 C 7.210177 9.426912 5.110092 2.596502 8.181526 24 C 6.377471 8.554482 4.266180 3.520432 7.353019 25 C 5.540719 7.749542 2.881889 4.846152 6.652720 26 C 4.083100 4.444244 4.468332 11.422509 4.725702 27 C 4.469537 4.560712 5.235456 11.607554 4.864506 28 C 5.566824 5.159461 6.585916 12.929408 5.731831 29 C 6.261907 5.630540 7.257387 14.014608 6.412201 30 C 5.993616 5.532313 6.730674 13.872792 6.307321 31 C 4.972708 4.959738 5.400492 12.642544 5.513987 32 H 2.102724 2.154098 6.362508 9.662402 1.081216 33 H 3.244143 2.148915 6.210133 12.333755 3.152146 34 H 3.209604 5.002881 1.984071 8.217098 4.349267 35 H 5.110020 6.184225 3.328863 10.980431 6.179630 36 H 6.909023 8.957943 3.356142 7.733862 8.210039 37 H 6.931673 9.151376 4.087043 5.645141 8.131192 38 H 8.120003 10.358402 5.852794 3.497752 9.152547 39 H 6.632470 8.695040 4.904396 3.503215 7.487612 40 H 5.123149 7.228793 2.533333 5.658978 6.214532 41 H 4.253426 4.607004 4.986985 10.810895 4.655586 42 H 7.212050 6.361556 8.330208 15.018784 7.242936 43 H 6.786943 6.204507 7.485367 14.778451 7.075049 44 H 3.273161 3.975790 4.117853 11.034022 4.132269 45 H 2.522066 4.194400 2.785459 9.278368 3.752746 46 H 5.673385 7.018265 3.022357 9.692476 6.711659 47 H 6.665891 7.981376 3.478821 10.570254 7.784994 48 H 6.134900 7.023442 4.203335 11.377787 7.053076 11 12 13 14 15 11 C 0.000000 12 C 2.540864 0.000000 13 C 3.418573 1.563401 0.000000 14 C 4.842418 2.561690 1.576862 0.000000 15 C 5.952100 3.944285 2.581107 1.542935 0.000000 16 C 5.489693 2.991279 2.543490 1.510715 2.493570 17 C 7.257870 4.827158 4.856538 3.934319 4.693923 18 C 6.715887 4.424099 4.312304 3.690725 4.372091 19 C 10.420808 9.022672 8.987982 8.956643 9.304992 20 C 7.427464 5.406507 5.328235 4.956215 5.506939 21 C 8.424616 6.460071 6.581167 6.174273 6.799590 22 C 9.303262 7.541513 7.650344 7.374859 7.918345 23 C 9.300949 7.730068 7.684892 7.576246 7.972453 24 C 8.405249 6.873805 6.644309 6.625249 6.907919 25 C 7.427767 5.671244 5.385189 5.260054 5.595262 26 C 3.367017 2.533082 1.532010 2.554584 3.019554 27 C 3.785195 3.604288 2.545909 3.643476 3.689823 28 C 4.461125 4.747091 3.822597 4.792041 4.682579 29 C 4.780827 5.108215 4.368217 5.148091 5.121676 30 C 4.450811 4.416882 3.863471 4.443882 4.660362 31 C 3.748829 3.129153 2.572318 3.144381 3.637277 32 H 3.136282 4.472079 5.250038 6.659993 7.679725 33 H 1.080502 2.878674 3.624129 4.928648 5.983898 34 H 4.373761 2.659692 1.936376 2.514791 3.124988 35 H 4.963548 2.754502 2.175415 1.092798 2.159192 36 H 8.175008 5.785308 5.915048 4.969837 5.691312 37 H 8.672345 6.617221 6.874315 6.341256 7.075426 38 H 10.142915 8.405693 8.613557 8.306212 8.895754 39 H 8.647278 7.324044 6.980579 7.098879 7.249959 40 H 6.872442 5.174927 4.662793 4.634437 4.826604 41 H 4.055405 3.844679 2.739296 3.886098 3.845710 42 H 5.612891 6.155795 5.451596 6.198493 6.084654 43 H 5.098072 5.094717 4.710283 5.115531 5.369721 44 H 2.739984 1.090787 2.193304 2.836049 4.252922 45 H 3.310605 1.090208 2.184768 2.736566 4.193387 46 H 6.125009 4.248348 2.801602 2.176823 1.091834 47 H 6.903275 4.736138 3.531923 2.179263 1.093074 48 H 5.946681 4.267991 2.848484 2.182506 1.092160 16 17 18 19 20 16 C 0.000000 17 C 2.446992 0.000000 18 C 2.240258 1.373101 0.000000 19 C 7.765961 6.631102 5.718461 0.000000 20 C 3.609643 2.542078 1.473993 4.244566 0.000000 21 C 4.741248 3.037477 2.510128 3.727850 1.406273 22 C 5.999476 4.418100 3.784802 2.459288 2.431155 23 C 6.349748 5.223584 4.285778 1.432696 2.811872 24 C 5.560071 4.956935 3.775443 2.460405 2.430821 25 C 4.173304 3.774333 2.495184 3.729898 1.405470 26 C 3.890690 6.289049 5.804335 10.365216 6.817714 27 C 4.904575 7.288535 6.611994 10.614837 7.436423 28 C 6.159611 8.580201 7.965296 11.956541 8.818389 29 C 6.609375 9.035394 8.608073 13.002063 9.611845 30 C 5.900044 8.257522 8.011858 12.809823 9.150288 31 C 4.555964 6.894356 6.655504 11.559611 7.816227 32 H 6.777037 7.949178 7.062122 8.905263 7.151257 33 H 5.781621 7.684945 7.275022 11.342454 8.133073 34 H 2.484181 4.252801 3.237179 7.156146 3.840755 35 H 2.122090 4.275361 4.345446 9.834366 5.719078 36 H 3.505424 1.079601 2.214543 6.623912 2.943531 37 H 4.849117 2.748850 2.735016 4.592043 2.164824 38 H 6.887646 5.080626 4.658003 2.679143 3.413875 39 H 6.199675 5.895595 4.644225 2.681541 3.413300 40 H 3.792551 4.045258 2.695106 4.602514 2.153782 41 H 4.926920 7.194832 6.342800 9.861374 6.981646 42 H 7.673042 10.100972 9.683956 14.021592 10.682177 43 H 6.540718 8.810846 8.706780 13.697270 9.919981 44 H 3.412326 5.187401 5.051977 9.939647 6.173835 45 H 2.566471 3.959253 3.572423 8.186016 4.522378 46 H 2.784498 4.830530 4.226303 8.627439 5.126189 47 H 2.696560 4.491220 4.405914 9.459329 5.594671 48 H 3.447447 5.725223 5.429531 10.290792 6.558291 21 22 23 24 25 21 C 0.000000 22 C 1.387868 0.000000 23 C 2.418307 1.405777 0.000000 24 C 2.793011 2.429729 1.404661 0.000000 25 C 2.418337 2.794037 2.418962 1.389094 0.000000 26 C 8.097311 9.143084 9.100415 7.984405 6.768719 27 C 8.775051 9.688896 9.447757 8.219079 7.127852 28 C 10.160022 11.075594 10.812085 9.562431 8.493883 29 C 10.916691 11.931723 11.795087 10.600407 9.450807 30 C 10.389451 11.503339 11.528983 10.428804 9.191473 31 C 9.030565 10.166798 10.251712 9.202638 7.934911 32 H 7.932668 8.381551 8.108145 7.335832 6.827006 33 H 9.157650 10.119737 10.173546 9.260471 8.204307 34 H 5.174822 6.064732 5.904600 4.776388 3.588946 35 H 6.825888 8.098502 8.430612 7.567468 6.188960 36 H 2.936848 4.260814 5.288619 5.297881 4.299019 37 H 1.084643 2.134863 3.395293 3.877407 3.406465 38 H 2.149604 1.084285 2.160046 3.411618 3.878292 39 H 3.877351 3.411917 2.159161 1.084346 2.150224 40 H 3.399755 3.877289 3.400701 2.144715 1.083268 41 H 8.337958 9.137609 8.765054 7.484544 6.494400 42 H 11.993833 12.998468 12.833743 11.618830 10.490392 43 H 11.112248 12.278370 12.387723 11.333981 10.064029 44 H 7.149788 8.308923 8.618155 7.828810 6.589183 45 H 5.475363 6.578277 6.874280 6.141865 4.946219 46 H 6.484630 7.474751 7.358229 6.197891 4.965751 47 H 6.792630 7.951260 8.112424 7.146120 5.832462 48 H 7.865107 8.972364 8.979780 7.865330 6.579475 26 27 28 29 30 26 C 0.000000 27 C 1.399352 0.000000 28 C 2.415014 1.389339 0.000000 29 C 2.836294 2.436325 1.389051 0.000000 30 C 2.452651 2.794453 2.387598 1.394439 0.000000 31 C 1.399264 2.384422 2.726478 2.399764 1.387915 32 H 5.697534 5.703234 6.547390 7.316618 7.313249 33 H 3.207271 3.710898 4.131461 4.149232 3.693824 34 H 3.211499 3.625761 5.013955 5.901170 5.659274 35 H 2.777032 4.057793 5.016576 5.075014 4.120273 36 H 7.341964 8.363599 9.649692 10.073644 9.250965 37 H 8.400143 9.217632 10.588499 11.231511 10.580611 38 H 10.122403 10.713676 12.102413 12.928844 12.454199 39 H 8.204619 8.255767 9.547161 10.677993 10.647470 40 H 5.946182 6.189305 7.533733 8.540495 8.373377 41 H 2.151181 1.081672 2.148822 3.409631 3.875998 42 H 3.919751 3.411318 2.149873 1.083702 2.168370 43 H 3.418537 3.877876 3.385921 2.168454 1.084017 44 H 2.744557 3.994940 4.933806 4.992208 4.057471 45 H 3.475291 4.511553 5.737537 6.158593 5.447628 46 H 3.340305 3.675206 4.756047 5.460825 5.241481 47 H 4.030098 4.752742 5.666196 5.988188 5.432100 48 H 2.690065 3.220438 3.957382 4.264600 3.873003 31 32 33 34 35 31 C 0.000000 32 H 6.553666 0.000000 33 H 3.188436 4.166125 0.000000 34 H 4.455353 4.977318 4.960616 0.000000 35 H 2.847752 7.153918 4.849470 3.512553 0.000000 36 H 7.890625 8.749296 8.607709 5.293360 5.218530 37 H 9.200015 8.394289 9.341376 5.706902 6.840124 38 H 11.102118 9.139732 10.963069 7.089095 8.967511 39 H 9.496624 7.382795 9.526512 5.051505 8.104018 40 H 7.174868 6.457547 7.610495 2.795170 5.646869 41 H 3.373166 5.353491 4.248265 3.185758 4.539683 42 H 3.394377 8.106063 4.914115 6.954066 6.082101 43 H 2.138012 8.101692 4.204772 6.579623 4.589824 44 H 2.812857 5.168921 2.705486 3.649041 2.586360 45 H 4.116034 4.602208 3.802623 2.563469 3.022530 46 H 4.263439 7.453803 6.306826 2.705524 3.066163 47 H 4.451718 8.628343 6.907205 3.935689 2.520767 48 H 3.087135 7.946690 5.817422 3.794115 2.478244 36 37 38 39 40 36 H 0.000000 37 H 2.315431 0.000000 38 H 4.720343 2.459362 0.000000 39 H 6.311820 4.961709 4.306832 0.000000 40 H 4.771390 4.303157 4.961554 2.474277 0.000000 41 H 8.271363 8.890827 10.184181 7.419009 5.510401 42 H 11.135092 12.314028 14.000830 11.655954 9.560209 43 H 9.754701 11.219999 13.197680 11.605548 9.288443 44 H 6.079712 7.167629 9.120279 8.336388 6.137918 45 H 4.865839 5.581844 7.400436 6.706014 4.622727 46 H 5.840214 6.918014 8.498720 6.423639 4.089724 47 H 5.380050 6.976552 8.878454 7.566159 5.180892 48 H 6.718719 8.141361 9.959778 8.132660 5.746353 41 42 43 44 45 41 H 0.000000 42 H 4.292993 0.000000 43 H 4.959524 2.529520 0.000000 44 H 4.481506 5.991902 4.534875 0.000000 45 H 4.593137 7.217298 6.093374 1.772183 0.000000 46 H 3.521623 6.414565 6.073354 4.789634 4.427592 47 H 4.924629 6.901729 6.009005 4.940063 4.836346 48 H 3.585638 5.160279 4.565473 4.440075 4.753313 46 47 48 46 H 0.000000 47 H 1.775247 0.000000 48 H 1.773365 1.770516 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): 0.2276274 0.0713751 0.0647435 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 3103.3653881224 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.011822 0.001300 -0.001918 Rot= 1.000000 -0.000031 0.000161 -0.000298 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2431 619. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3687 3686. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254223 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007163 -0.000082130 -0.000082141 2 9 -0.000033641 -0.000004440 0.000066598 3 9 -0.000221282 0.000076212 0.000125200 4 8 -0.000105219 0.000137906 -0.000528803 5 7 -0.000409072 -0.000327562 -0.000111939 6 7 0.000046224 0.000222314 -0.000118961 7 7 -0.000248268 -0.000211823 0.000116390 8 7 -0.000055618 -0.000134342 -0.000013140 9 7 -0.000096871 0.000011106 -0.000063310 10 6 0.000228446 -0.000009676 0.000051001 11 6 0.000167188 0.000152851 0.000057854 12 6 0.000198624 0.000093899 -0.000031714 13 6 0.000212246 -0.000053231 0.000071999 14 6 0.000126675 0.000003779 0.000076921 15 6 0.000035459 0.000097541 0.000074749 16 6 -0.000023689 0.000078650 0.000025931 17 6 0.000042202 0.000082610 0.000054622 18 6 0.000000577 -0.000014919 -0.000045719 19 6 0.000141471 -0.000006149 0.000083832 20 6 -0.000023806 0.000012214 0.000021333 21 6 0.000110596 -0.000056881 -0.000044560 22 6 -0.000013564 0.000023784 -0.000169985 23 6 0.000044103 -0.000056404 0.000049061 24 6 -0.000176090 0.000074404 0.000039317 25 6 -0.000009946 -0.000022092 0.000045148 26 6 -0.000004123 0.000013266 0.000035391 27 6 -0.000060169 0.000015553 0.000001669 28 6 0.000315894 -0.000112273 -0.000218178 29 6 -0.000050535 0.000007394 0.000081480 30 6 0.000059955 -0.000039066 0.000019443 31 6 0.000056249 -0.000001704 0.000023060 32 1 0.000075878 0.000015497 0.000035116 33 1 -0.000045321 0.000007555 -0.000108038 34 1 -0.000059659 -0.000089200 0.000415895 35 1 -0.000086082 0.000041213 -0.000080323 36 1 -0.000009352 -0.000027520 0.000078868 37 1 -0.000078397 0.000052847 0.000017960 38 1 0.000008491 -0.000014492 0.000078801 39 1 0.000070478 -0.000032427 -0.000006630 40 1 -0.000000560 0.000024845 -0.000063312 41 1 0.000028296 0.000005131 0.000019539 42 1 0.000032577 0.000006833 -0.000060297 43 1 -0.000062505 0.000033756 -0.000003169 44 1 -0.000084146 0.000077248 -0.000020583 45 1 -0.000036572 0.000015257 0.000096933 46 1 0.000068676 -0.000043884 0.000010548 47 1 -0.000100076 -0.000078367 0.000023543 48 1 0.000017094 0.000034912 -0.000127400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528803 RMS 0.000112335 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 0.000418432 RMS 0.000061864 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= -2.99D-05 DEPred=-2.97D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 2.1213D-01 1.6900D-01 Trust test= 1.00D+00 RLast= 5.63D-02 DXMaxT set to 1.69D-01 ITU= 1 -1 1 -1 0 0 Eigenvalues --- 0.00229 0.00252 0.00491 0.00752 0.00904 Eigenvalues --- 0.01029 0.01097 0.01217 0.01511 0.01545 Eigenvalues --- 0.01629 0.01662 0.01694 0.01738 0.01856 Eigenvalues --- 0.02006 0.02021 0.02028 0.02086 0.02093 Eigenvalues --- 0.02116 0.02123 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02168 0.02184 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02298 0.02403 Eigenvalues --- 0.02450 0.02493 0.02989 0.04230 0.04424 Eigenvalues --- 0.05040 0.05256 0.05384 0.05522 0.05561 Eigenvalues --- 0.05848 0.06990 0.07855 0.09640 0.12812 Eigenvalues --- 0.15897 0.15962 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16024 0.16224 0.17476 Eigenvalues --- 0.18527 0.18909 0.20118 0.21986 0.22097 Eigenvalues --- 0.22389 0.22913 0.23068 0.23552 0.23736 Eigenvalues --- 0.23819 0.23981 0.24589 0.24924 0.24963 Eigenvalues --- 0.24998 0.25000 0.25000 0.25019 0.25139 Eigenvalues --- 0.25441 0.26651 0.28002 0.28296 0.29034 Eigenvalues --- 0.29641 0.31249 0.32102 0.33920 0.34320 Eigenvalues --- 0.34441 0.34522 0.34718 0.34839 0.35205 Eigenvalues --- 0.35290 0.35352 0.35385 0.35422 0.35456 Eigenvalues --- 0.35520 0.35672 0.35736 0.35809 0.35943 Eigenvalues --- 0.37675 0.38129 0.40554 0.41146 0.41854 Eigenvalues --- 0.42341 0.42983 0.44096 0.44765 0.44815 Eigenvalues --- 0.45915 0.46078 0.46112 0.46400 0.46462 Eigenvalues --- 0.47177 0.47511 0.47704 0.48920 0.50315 Eigenvalues --- 0.51186 0.51816 0.52637 0.54757 0.58345 Eigenvalues --- 0.61563 0.63525 1.25446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.04643375D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82569 0.02595 0.04733 0.03225 0.06878 Iteration 1 RMS(Cart)= 0.00504248 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31681 -0.00001 0.00025 -0.00024 0.00001 3.31682 R2 3.26474 0.00007 -0.00003 0.00030 0.00026 3.26500 R3 2.58002 0.00006 -0.00003 0.00018 0.00016 2.58018 R4 2.55204 -0.00026 -0.00013 -0.00043 -0.00056 2.55148 R5 2.66716 -0.00018 -0.00007 -0.00031 -0.00038 2.66679 R6 1.84447 0.00042 -0.00018 0.00124 0.00106 1.84553 R7 2.57255 0.00011 0.00018 -0.00003 0.00016 2.57270 R8 2.55579 0.00006 -0.00001 0.00023 0.00023 2.55601 R9 2.74416 -0.00024 -0.00006 -0.00067 -0.00073 2.74343 R10 2.50347 -0.00002 -0.00005 0.00000 -0.00005 2.50343 R11 2.57708 -0.00007 0.00004 -0.00021 -0.00018 2.57691 R12 2.50129 -0.00008 0.00003 -0.00034 -0.00031 2.50098 R13 2.46598 -0.00001 -0.00009 0.00002 -0.00007 2.46591 R14 2.61950 -0.00003 0.00005 -0.00019 -0.00014 2.61937 R15 2.19928 -0.00011 0.00001 -0.00011 -0.00011 2.19917 R16 2.04320 0.00008 0.00000 0.00027 0.00027 2.04347 R17 2.04185 0.00011 -0.00003 0.00040 0.00037 2.04223 R18 2.95440 0.00001 0.00005 -0.00006 -0.00001 2.95439 R19 2.06129 0.00012 -0.00003 0.00045 0.00042 2.06171 R20 2.06020 0.00009 -0.00004 0.00044 0.00040 2.06059 R21 2.97984 0.00001 -0.00014 0.00006 -0.00008 2.97976 R22 2.89508 -0.00008 -0.00002 -0.00014 -0.00016 2.89491 R23 2.91572 0.00000 -0.00005 0.00014 0.00009 2.91581 R24 2.85484 0.00004 0.00003 -0.00003 0.00000 2.85483 R25 2.06509 0.00011 -0.00001 0.00042 0.00041 2.06550 R26 2.06327 0.00008 -0.00006 0.00041 0.00035 2.06362 R27 2.06561 0.00013 -0.00007 0.00059 0.00053 2.06614 R28 2.06388 0.00013 -0.00002 0.00049 0.00047 2.06435 R29 2.59478 -0.00001 -0.00001 0.00002 0.00001 2.59480 R30 2.04015 0.00008 -0.00003 0.00031 0.00028 2.04043 R31 2.78544 -0.00003 -0.00003 -0.00005 -0.00007 2.78537 R32 2.70740 0.00004 -0.00006 0.00022 0.00016 2.70757 R33 2.65747 -0.00005 0.00003 -0.00018 -0.00015 2.65732 R34 2.65595 -0.00004 0.00006 -0.00021 -0.00015 2.65580 R35 2.62269 0.00000 -0.00007 0.00014 0.00006 2.62275 R36 2.04968 0.00009 -0.00004 0.00039 0.00036 2.05003 R37 2.65653 -0.00001 0.00005 -0.00013 -0.00008 2.65645 R38 2.04900 0.00008 -0.00002 0.00030 0.00028 2.04928 R39 2.65442 -0.00002 0.00002 -0.00009 -0.00007 2.65436 R40 2.62501 0.00000 -0.00007 0.00013 0.00006 2.62507 R41 2.04912 0.00007 -0.00001 0.00027 0.00027 2.04938 R42 2.04708 0.00006 -0.00004 0.00028 0.00025 2.04733 R43 2.64439 0.00003 0.00000 0.00009 0.00009 2.64448 R44 2.64423 -0.00009 -0.00007 -0.00010 -0.00017 2.64406 R45 2.62547 0.00006 0.00003 0.00011 0.00014 2.62561 R46 2.04406 0.00003 -0.00002 0.00012 0.00010 2.04416 R47 2.62493 0.00004 0.00006 0.00001 0.00008 2.62500 R48 2.63511 0.00004 -0.00007 0.00018 0.00012 2.63522 R49 2.04790 0.00006 -0.00002 0.00026 0.00024 2.04814 R50 2.62278 -0.00001 0.00000 -0.00001 -0.00001 2.62277 R51 2.04849 0.00007 -0.00003 0.00029 0.00026 2.04876 A1 1.55800 0.00003 0.00004 -0.00004 -0.00001 1.55800 A2 1.86723 -0.00008 -0.00028 0.00033 0.00005 1.86728 A3 1.90991 -0.00015 -0.00019 -0.00026 -0.00045 1.90946 A4 2.10623 0.00010 -0.00014 0.00034 0.00021 2.10644 A5 2.26669 0.00005 0.00030 -0.00005 0.00025 2.26694 A6 1.78506 0.00019 0.00034 0.00022 0.00057 1.78563 A7 1.78542 0.00022 0.00032 0.00025 0.00057 1.78599 A8 1.96647 0.00004 -0.00002 0.00010 0.00008 1.96655 A9 2.01350 -0.00022 -0.00040 -0.00023 -0.00063 2.01287 A10 2.12080 0.00012 0.00023 0.00019 0.00041 2.12122 A11 2.14886 0.00010 0.00018 0.00003 0.00021 2.14907 A12 1.93089 -0.00004 -0.00007 0.00001 -0.00006 1.93083 A13 2.14573 0.00002 -0.00007 0.00020 0.00014 2.14587 A14 2.20652 0.00002 0.00014 -0.00020 -0.00006 2.20645 A15 1.97735 -0.00013 -0.00023 -0.00021 -0.00044 1.97691 A16 1.89868 0.00002 0.00022 -0.00051 -0.00029 1.89839 A17 1.85325 0.00005 0.00016 0.00006 0.00022 1.85346 A18 1.92299 0.00003 -0.00018 0.00017 0.00000 1.92299 A19 1.91192 0.00008 0.00022 0.00037 0.00059 1.91251 A20 1.89705 -0.00003 -0.00018 0.00012 -0.00006 1.89699 A21 1.91920 0.00007 0.00036 0.00034 0.00069 1.91989 A22 1.92353 -0.00003 -0.00033 0.00037 0.00004 1.92357 A23 1.86722 0.00002 0.00013 0.00003 0.00016 1.86738 A24 1.90806 0.00005 0.00004 -0.00006 -0.00002 1.90804 A25 1.91694 -0.00009 -0.00030 -0.00023 -0.00053 1.91641 A26 1.92866 -0.00001 0.00010 -0.00044 -0.00034 1.92832 A27 1.94860 -0.00005 -0.00016 -0.00005 -0.00021 1.94839 A28 1.93578 0.00010 -0.00013 0.00037 0.00024 1.93603 A29 1.88091 -0.00002 0.00017 -0.00027 -0.00010 1.88081 A30 1.91087 -0.00004 0.00014 -0.00037 -0.00023 1.91063 A31 1.89907 0.00001 -0.00001 -0.00013 -0.00014 1.89893 A32 1.88702 0.00001 0.00001 0.00046 0.00047 1.88749 A33 1.92411 -0.00001 -0.00006 0.00001 -0.00005 1.92406 A34 1.92620 0.00001 -0.00001 0.00014 0.00013 1.92633 A35 1.93162 0.00000 0.00003 -0.00003 0.00000 1.93162 A36 1.89687 0.00000 0.00005 -0.00011 -0.00006 1.89681 A37 1.89508 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0.00013 2.09994 A56 2.09048 -0.00004 0.00005 -0.00041 -0.00036 2.09012 A57 2.09589 0.00004 -0.00002 0.00024 0.00022 2.09611 A58 2.09883 0.00004 -0.00001 0.00025 0.00024 2.09908 A59 2.08846 -0.00008 0.00003 -0.00049 -0.00046 2.08799 A60 2.09366 0.00006 -0.00002 0.00037 0.00035 2.09401 A61 2.09059 -0.00005 0.00004 -0.00043 -0.00039 2.09020 A62 2.09893 -0.00001 -0.00002 0.00006 0.00004 2.09897 A63 2.10973 -0.00001 0.00000 -0.00005 -0.00006 2.10968 A64 2.08210 -0.00002 0.00002 -0.00020 -0.00018 2.08192 A65 2.09132 0.00003 -0.00002 0.00026 0.00024 2.09156 A66 2.10319 0.00012 0.00019 0.00019 0.00038 2.10358 A67 2.14030 -0.00015 -0.00019 -0.00030 -0.00049 2.13982 A68 2.03959 0.00004 -0.00001 0.00011 0.00010 2.03969 A69 2.09430 0.00000 0.00002 0.00006 0.00008 2.09438 A70 2.08897 0.00000 0.00001 -0.00004 -0.00003 2.08893 A71 2.09992 0.00000 -0.00003 -0.00002 -0.00005 2.09987 A72 2.06986 0.00006 0.00004 0.00022 0.00026 2.07011 A73 2.07465 0.00001 0.00003 -0.00003 0.00001 2.07466 A74 2.13868 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3.13580 D26 -0.00590 -0.00006 -0.00023 -0.00193 -0.00217 -0.00806 D27 -3.11972 -0.00003 -0.00023 -0.00106 -0.00129 -3.12101 D28 0.01217 0.00001 0.00000 -0.00008 -0.00008 0.01209 D29 3.14020 0.00001 0.00007 0.00025 0.00031 3.14051 D30 0.89979 0.00003 0.00140 0.00037 0.00176 0.90155 D31 3.01375 0.00006 0.00124 0.00100 0.00224 3.01599 D32 -1.15055 0.00002 0.00120 0.00027 0.00147 -1.14907 D33 3.03128 -0.00002 0.00139 -0.00032 0.00107 3.03236 D34 -1.13794 0.00001 0.00123 0.00032 0.00155 -1.13639 D35 0.98095 -0.00003 0.00119 -0.00041 0.00079 0.98174 D36 -1.16579 0.00000 0.00120 0.00017 0.00137 -1.16442 D37 0.94817 0.00003 0.00104 0.00081 0.00184 0.95002 D38 3.06706 -0.00001 0.00100 0.00008 0.00108 3.06814 D39 -1.05168 0.00002 0.00027 0.00134 0.00161 -1.05007 D40 1.08459 0.00000 0.00025 0.00109 0.00133 1.08592 D41 -3.13621 0.00005 0.00028 0.00169 0.00198 -3.13423 D42 3.12017 -0.00007 0.00001 0.00072 0.00074 3.12090 D43 -1.02675 -0.00010 -0.00001 0.00047 0.00046 -1.02629 D44 1.03564 -0.00004 0.00002 0.00108 0.00110 1.03674 D45 1.00839 0.00002 0.00029 0.00133 0.00162 1.01001 D46 -3.13853 -0.00001 0.00027 0.00108 0.00134 -3.13719 D47 -1.07614 0.00005 0.00030 0.00169 0.00199 -1.07415 D48 -0.01613 -0.00002 -0.00014 0.00020 0.00006 -0.01607 D49 3.14092 -0.00001 -0.00020 0.00074 0.00053 3.14146 D50 2.06633 0.00002 0.00021 0.00049 0.00069 2.06702 D51 -1.05980 0.00002 0.00014 0.00102 0.00116 -1.05864 D52 -2.11037 0.00002 0.00012 -0.00001 0.00011 -2.11026 D53 1.04669 0.00002 0.00006 0.00052 0.00058 1.04727 D54 1.00470 0.00003 0.00034 -0.00004 0.00031 1.00500 D55 3.10031 0.00003 0.00036 -0.00008 0.00028 3.10059 D56 -1.09218 0.00005 0.00034 0.00019 0.00052 -1.09165 D57 -1.14579 -0.00002 0.00052 -0.00021 0.00031 -1.14549 D58 0.94982 -0.00002 0.00054 -0.00026 0.00028 0.95010 D59 3.04052 -0.00001 0.00052 0.00001 0.00052 3.04104 D60 3.07845 -0.00002 0.00044 -0.00048 -0.00004 3.07841 D61 -1.10912 -0.00002 0.00046 -0.00053 -0.00007 -1.10919 D62 0.98158 -0.00001 0.00043 -0.00026 0.00017 0.98175 D63 2.36142 0.00001 0.00175 -0.00504 -0.00329 2.35813 D64 -0.81033 -0.00003 0.00175 -0.00599 -0.00424 -0.81457 D65 -1.76372 -0.00002 0.00155 -0.00510 -0.00355 -1.76727 D66 1.34772 -0.00006 0.00155 -0.00606 -0.00451 1.34321 D67 0.30274 -0.00003 0.00162 -0.00520 -0.00358 0.29915 D68 -2.86901 -0.00006 0.00162 -0.00616 -0.00454 -2.87355 D69 -0.01271 0.00005 0.00023 0.00205 0.00228 -0.01042 D70 -3.13965 0.00005 0.00016 0.00170 0.00186 -3.13779 D71 3.10449 -0.00001 0.00006 -0.00005 0.00001 3.10450 D72 -0.02245 -0.00001 -0.00001 -0.00040 -0.00041 -0.02287 D73 2.87823 -0.00001 0.00059 -0.00112 -0.00053 2.87770 D74 -0.26644 -0.00001 0.00056 -0.00126 -0.00070 -0.26714 D75 -0.27877 0.00000 0.00067 -0.00075 -0.00009 -0.27886 D76 2.85975 -0.00001 0.00064 -0.00090 -0.00025 2.85950 D77 3.12789 -0.00001 -0.00001 -0.00034 -0.00035 3.12754 D78 -0.03279 -0.00001 0.00003 -0.00061 -0.00058 -0.03336 D79 -0.01068 0.00000 0.00001 -0.00020 -0.00019 -0.01086 D80 3.11184 -0.00001 0.00005 -0.00047 -0.00041 3.11142 D81 -3.13088 0.00001 0.00001 0.00034 0.00035 -3.13053 D82 0.00283 0.00001 -0.00006 0.00071 0.00065 0.00348 D83 0.00772 0.00000 -0.00001 0.00020 0.00019 0.00791 D84 3.14143 0.00001 -0.00008 0.00057 0.00049 -3.14126 D85 0.00607 0.00000 -0.00001 0.00005 0.00004 0.00611 D86 3.13830 0.00000 0.00002 -0.00006 -0.00004 3.13826 D87 -3.11667 0.00001 -0.00005 0.00032 0.00026 -3.11641 D88 0.01556 0.00000 -0.00002 0.00021 0.00019 0.01574 D89 3.14039 0.00000 0.00005 0.00007 0.00012 3.14051 D90 0.00163 0.00000 0.00001 0.00010 0.00011 0.00174 D91 0.00811 0.00000 0.00002 0.00018 0.00019 0.00830 D92 -3.13065 0.00000 -0.00002 0.00021 0.00018 -3.13047 D93 3.13989 0.00000 -0.00005 -0.00007 -0.00012 3.13977 D94 0.00107 0.00000 0.00001 -0.00023 -0.00022 0.00084 D95 -0.00454 0.00000 -0.00001 -0.00010 -0.00011 -0.00464 D96 3.13983 0.00000 0.00005 -0.00026 -0.00022 3.13961 D97 -0.00021 0.00000 0.00001 -0.00005 -0.00004 -0.00026 D98 -3.13388 0.00000 0.00008 -0.00042 -0.00034 -3.13423 D99 3.13860 0.00000 -0.00005 0.00011 0.00006 3.13866 D100 0.00493 0.00000 0.00002 -0.00026 -0.00024 0.00469 D101 -3.12774 0.00000 -0.00002 0.00005 0.00003 -3.12771 D102 0.01080 -0.00001 0.00001 -0.00041 -0.00039 0.01041 D103 -0.00074 -0.00001 0.00004 -0.00046 -0.00042 -0.00117 D104 3.13780 -0.00001 0.00008 -0.00092 -0.00084 3.13695 D105 -0.01207 0.00000 0.00001 -0.00038 -0.00038 -0.01244 D106 3.12754 0.00000 -0.00005 -0.00003 -0.00008 3.12746 D107 -3.13873 0.00000 -0.00006 0.00014 0.00007 -3.13865 D108 0.00088 0.00001 -0.00012 0.00048 0.00037 0.00125 D109 -3.14105 0.00000 -0.00001 0.00017 0.00016 -3.14089 D110 0.00011 0.00001 0.00006 0.00021 0.00026 0.00037 D111 0.00362 0.00001 -0.00004 0.00062 0.00058 0.00420 D112 -3.13841 0.00001 0.00002 0.00066 0.00069 -3.13773 D113 -3.14158 0.00000 -0.00001 0.00010 0.00009 -3.14149 D114 -0.00088 0.00000 0.00003 -0.00002 0.00001 -0.00088 D115 0.00045 0.00000 -0.00008 0.00006 -0.00002 0.00043 D116 3.14115 0.00000 -0.00004 -0.00006 -0.00010 3.14105 D117 -0.00033 0.00000 0.00001 -0.00006 -0.00005 -0.00038 D118 -3.14099 0.00000 0.00004 -0.00001 0.00003 -3.14096 D119 -3.14102 0.00000 -0.00004 0.00007 0.00003 -3.14098 D120 0.00150 0.00000 -0.00001 0.00012 0.00012 0.00162 D121 3.13930 0.00000 0.00004 0.00012 0.00016 3.13945 D122 -0.00035 0.00000 0.00009 -0.00022 -0.00013 -0.00048 D123 -0.00320 0.00000 0.00001 0.00007 0.00008 -0.00312 D124 3.14034 0.00000 0.00006 -0.00027 -0.00021 3.14013 Item Value Threshold Converged? Maximum Force 0.000418 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.024012 0.000006 NO RMS Displacement 0.005044 0.000004 NO Predicted change in Energy=-3.009210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976731 7.968308 6.693238 2 9 0 -2.022746 10.808759 2.784467 3 9 0 2.360351 9.383753 -0.109182 4 8 0 1.105931 8.436399 4.438668 5 7 0 1.125224 11.225021 5.093123 6 7 0 2.125302 10.946465 5.973865 7 7 0 2.723128 12.656463 4.603213 8 7 0 -0.484585 7.371058 6.501119 9 7 0 3.754681 4.181589 12.023799 10 6 0 3.053116 11.829723 5.636231 11 6 0 1.505924 12.243226 4.288258 12 6 0 -0.102138 10.449663 5.096200 13 6 0 -0.046232 9.201049 4.157026 14 6 0 -1.343427 8.330061 4.369239 15 6 0 -1.357247 7.095341 3.443998 16 6 0 -1.463953 7.883107 5.807278 17 6 0 -2.188901 7.267669 8.062032 18 6 0 -0.866468 7.021020 7.786784 19 6 0 2.976670 4.667499 11.307624 20 6 0 0.122449 6.426073 8.703639 21 6 0 -0.119734 6.346870 10.086557 22 6 0 0.808955 5.770322 10.941773 23 6 0 2.014753 5.262264 10.427945 24 6 0 2.271591 5.344356 9.049443 25 6 0 1.333809 5.920266 8.201760 26 6 0 0.062660 9.653844 2.697606 27 6 0 1.177592 9.305955 1.926750 28 6 0 1.272862 9.736423 0.609140 29 6 0 0.293121 10.513878 0.004786 30 6 0 -0.823525 10.869437 0.760638 31 6 0 -0.915710 10.437904 2.076529 32 1 0 3.998621 11.884332 6.158122 33 1 0 0.873266 12.645200 3.509751 34 1 0 0.969023 8.026023 5.314237 35 1 0 -2.207757 8.956325 4.133849 36 1 0 -2.739789 7.060230 8.967212 37 1 0 -1.034252 6.754945 10.503675 38 1 0 0.613146 5.717333 12.007066 39 1 0 3.201970 4.954721 8.651082 40 1 0 1.531276 5.976222 7.137980 41 1 0 1.963806 8.704411 2.362804 42 1 0 0.405208 10.829923 -1.025863 43 1 0 -1.621577 11.473988 0.344679 44 1 0 -0.929171 11.100392 4.808333 45 1 0 -0.254618 10.125665 6.126147 46 1 0 -0.468080 6.484956 3.615223 47 1 0 -2.243529 6.484919 3.637156 48 1 0 -1.373626 7.399661 2.394962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925113 0.000000 3 F 8.761327 5.442002 0.000000 4 O 4.687251 4.260644 4.811859 0.000000 5 N 5.476548 3.925924 5.655067 2.864453 0.000000 6 N 5.951273 5.234264 6.284964 3.113900 1.361417 7 N 7.670424 5.407880 5.748818 4.522316 2.200531 8 N 2.569905 5.291240 7.472662 2.813964 4.407603 9 N 9.384351 12.753952 13.274633 9.091397 10.225373 10 C 7.237875 5.910947 6.282711 4.091495 2.092223 11 C 6.644776 4.095191 5.314519 3.830737 1.352583 12 C 4.119581 3.026845 5.856280 2.438239 1.451759 13 C 4.066921 2.894003 4.901587 1.411202 2.518938 14 C 2.863481 3.019424 5.906310 2.452648 3.872859 15 C 3.733947 3.829797 5.628717 2.975744 5.092792 16 C 1.755187 4.243710 7.202898 2.963702 4.287451 17 C 1.727764 6.357642 9.588652 5.034939 5.954702 18 C 2.558595 6.380213 8.851054 4.135642 5.375525 19 C 8.223800 11.634150 12.367957 8.055236 9.222200 20 C 4.003139 7.671140 9.561480 4.816495 6.088619 21 C 4.722934 8.766437 10.923670 6.145488 7.090885 22 C 6.100214 9.997300 11.729762 7.034666 8.003778 23 C 6.796001 10.270723 11.319768 6.839044 8.050221 24 C 6.323110 9.356866 10.010246 5.672631 7.179752 25 C 5.005085 8.031866 9.062079 4.532517 6.152036 26 C 5.295659 2.385432 3.637361 2.366830 3.055510 27 C 6.462748 3.638167 2.355842 2.659135 3.702901 28 C 7.628992 4.091819 1.350183 4.047618 4.726925 29 C 7.868116 3.629989 2.358731 4.963456 5.204737 30 C 6.946121 2.353232 3.619518 4.813562 4.763873 31 C 5.626785 1.365371 4.076904 3.697668 3.726231 32 H 8.017302 6.985360 6.943769 4.817927 3.134537 33 H 6.843273 3.505059 5.093637 4.316368 2.141836 34 H 4.180185 4.805625 5.761311 0.976613 3.210432 35 H 2.849205 2.299254 6.249289 3.368051 4.144387 36 H 2.460021 7.265806 10.667291 6.098451 6.876945 37 H 4.445774 8.774776 11.448437 6.647705 7.342955 38 H 6.796387 10.859414 12.778843 8.057096 8.854347 39 H 7.147812 9.797172 9.852251 5.853195 7.502573 40 H 4.948569 7.411987 8.051086 3.676911 5.647673 41 H 6.610856 4.527546 2.594122 2.262077 3.809374 42 H 8.900049 4.518188 2.598903 6.006752 6.173857 43 H 7.377699 2.560476 4.520047 5.781609 5.491322 44 H 4.189907 2.318833 6.160338 3.372707 2.077782 45 H 3.519330 3.841837 6.802045 2.748144 2.044428 46 H 4.238849 4.669305 5.502203 2.638883 5.214500 47 H 3.475294 4.412643 6.605604 3.958482 5.994739 48 H 4.622606 3.492137 4.914259 3.376354 5.306383 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.457919 6.467378 0.000000 9 N 9.220636 11.311617 7.657943 0.000000 10 C 1.324757 1.363641 5.757000 9.989353 0.000000 11 C 2.215059 1.323461 5.709369 11.396731 2.093279 12 C 2.445116 3.618719 3.405565 10.107197 3.485946 13 C 3.326100 4.450655 3.005960 10.076112 4.324804 14 C 4.631681 5.942169 2.490423 10.089242 5.760424 15 C 5.775771 6.994235 3.191167 10.403593 6.831658 16 C 4.721722 6.462689 1.304902 8.920791 6.000745 17 C 6.042046 8.070351 2.313402 7.781109 7.360406 18 C 5.257992 7.401253 1.386109 6.882564 6.565945 19 C 8.282465 10.432496 6.510915 1.163751 9.136082 20 C 5.647745 7.899037 2.472364 5.408722 6.870024 21 C 6.565873 8.829490 3.746657 4.842772 7.741708 22 C 7.294198 9.553027 4.894385 3.517408 8.360703 23 C 7.222270 9.439464 5.110153 2.596528 8.195745 24 C 6.392512 8.569700 4.265910 3.521133 7.370263 25 C 5.554516 7.762480 2.881585 4.846814 6.667805 26 C 4.081573 4.441301 4.469598 11.426044 4.723642 27 C 4.468621 4.558294 5.237510 11.612533 4.862843 28 C 5.565171 5.155824 6.587790 12.934838 5.729122 29 C 6.258908 5.625046 7.258408 14.019164 6.407979 30 C 5.989929 5.526083 6.731022 13.876097 6.302531 31 C 4.969468 4.954521 5.400778 12.645244 5.510010 32 H 2.103062 2.154254 6.370748 9.684933 1.081357 33 H 3.244250 2.148901 6.213584 12.346023 3.152565 34 H 3.209528 5.002341 1.987622 8.219354 4.349167 35 H 5.110940 6.182633 3.329619 10.981807 6.179834 36 H 6.908838 8.955767 3.356214 7.733527 8.209825 37 H 6.933311 9.152119 4.086831 5.645071 8.133385 38 H 8.125881 10.364391 5.852800 3.496860 9.159820 39 H 6.650390 8.713860 4.904254 3.504061 7.508470 40 H 5.139197 7.243699 2.532757 5.659988 6.231750 41 H 4.253545 4.605943 4.989799 10.816560 4.655050 42 H 7.208918 6.355745 8.331322 15.023747 7.238405 43 H 6.782707 6.197566 7.485222 14.781241 7.069641 44 H 3.272913 3.975263 4.119602 11.039532 4.132305 45 H 2.522086 4.194191 2.789508 9.283794 3.752989 46 H 5.673965 7.017651 3.018914 9.687175 6.711916 47 H 6.667254 7.980533 3.475832 10.565019 7.785735 48 H 6.134400 7.020950 4.201397 11.374094 7.051759 11 12 13 14 15 11 C 0.000000 12 C 2.540767 0.000000 13 C 3.417784 1.563397 0.000000 14 C 4.841303 2.561637 1.576822 0.000000 15 C 5.950735 3.944179 2.580925 1.542982 0.000000 16 C 5.489829 2.991218 2.543666 1.510712 2.493402 17 C 7.255981 4.824503 4.855725 3.934491 4.695485 18 C 6.718583 4.424821 4.312825 3.690623 4.371061 19 C 10.431981 9.027418 8.990110 8.956494 9.301283 20 C 7.432957 5.408635 5.329225 4.955905 5.504657 21 C 8.427932 6.460409 6.581115 6.173993 6.798178 22 C 9.308786 7.543013 7.650753 7.374497 7.916106 23 C 9.310665 7.734199 7.686749 7.576059 7.969069 24 C 8.417216 6.879454 6.646964 6.624734 6.903291 25 C 7.438073 5.676432 5.387757 5.259555 5.590964 26 C 3.364236 2.532536 1.531923 2.554181 3.019798 27 C 3.783132 3.604330 2.546150 3.643303 3.689752 28 C 4.458059 4.746898 3.822843 4.791781 4.682864 29 C 4.775947 5.107137 4.368041 5.147407 5.122333 30 C 4.444967 4.415168 3.863050 4.443054 4.661447 31 C 3.743693 3.127371 2.571822 3.143638 3.638359 32 H 3.136676 4.472379 5.250260 6.661113 7.680249 33 H 1.080700 2.878996 3.623068 4.926751 5.981677 34 H 4.373293 2.658751 1.936638 2.516522 3.126579 35 H 4.961752 2.754961 2.175458 1.093015 2.159288 36 H 8.172033 5.781885 5.914071 4.970277 5.693728 37 H 8.672089 6.615177 6.873105 6.340969 7.075255 38 H 10.147134 8.406346 8.613605 8.306078 8.894238 39 H 8.662165 7.331350 6.984172 7.098431 7.244476 40 H 6.884540 5.181562 4.666276 4.633617 4.820944 41 H 4.054656 3.845189 2.739732 3.886349 3.845450 42 H 5.607930 6.154807 5.451547 6.197916 6.085475 43 H 5.091641 5.092631 4.709772 5.114561 5.371053 44 H 2.739750 1.091009 2.193465 2.835339 4.252657 45 H 3.310801 1.090420 2.185355 2.737960 4.194351 46 H 6.124323 4.248071 2.801547 2.176966 1.092019 47 H 6.902204 4.736408 3.532101 2.179605 1.093353 48 H 5.944451 4.268007 2.848129 2.182734 1.092409 16 17 18 19 20 16 C 0.000000 17 C 2.447085 0.000000 18 C 2.240229 1.373108 0.000000 19 C 7.766149 6.631582 5.718836 0.000000 20 C 3.609505 2.542102 1.473955 4.244985 0.000000 21 C 4.741220 3.037766 2.510188 3.728138 1.406195 22 C 5.999417 4.418382 3.784870 2.459483 2.431160 23 C 6.349864 5.223974 4.286069 1.432783 2.812204 24 C 5.559782 4.956824 3.775305 2.460621 2.430741 25 C 4.172979 3.774189 2.495012 3.730256 1.405388 26 C 3.890517 6.288118 5.804721 10.367619 6.818689 27 C 4.905177 7.289003 6.613556 10.618511 7.438634 28 C 6.159998 8.580451 7.966726 11.960540 8.820588 29 C 6.608872 9.034242 8.608380 13.005220 9.612977 30 C 5.898889 8.255140 8.011173 12.811887 9.150389 31 C 4.554783 6.891854 6.654662 11.561198 7.816083 32 H 6.780310 7.951345 7.069189 8.924374 7.162189 33 H 5.780896 7.682316 7.276750 11.352307 8.137429 34 H 2.486540 4.254169 3.239220 7.157585 3.842470 35 H 2.122595 4.275808 4.346079 9.835414 5.719705 36 H 3.505718 1.079749 2.214560 6.624243 2.943473 37 H 4.849076 2.749131 2.735040 4.592523 2.164774 38 H 6.887836 5.081171 4.658286 2.679107 3.414048 39 H 6.199476 5.895608 4.644221 2.681506 3.413369 40 H 3.791883 4.044926 2.694759 4.603026 2.153706 41 H 4.928333 7.196554 6.345378 9.865717 6.984813 42 H 7.672633 10.099945 9.684403 14.025077 10.683495 43 H 6.539057 8.807526 8.705404 13.698845 9.919441 44 H 3.410983 5.182976 5.051374 9.943767 6.174834 45 H 2.567729 3.956924 3.573640 8.190270 4.524669 46 H 2.784186 4.831974 4.224689 8.622209 5.122907 47 H 2.696683 4.493907 4.404897 9.454606 5.592009 48 H 3.447577 5.726934 5.428842 10.287144 6.556335 21 22 23 24 25 21 C 0.000000 22 C 1.387900 0.000000 23 C 2.418460 1.405735 0.000000 24 C 2.792682 2.429334 1.404625 0.000000 25 C 2.418106 2.793855 2.419204 1.389127 0.000000 26 C 8.097280 9.143576 9.102461 7.987297 6.771347 27 C 8.776200 9.690574 9.451063 8.223373 7.131833 28 C 10.161191 11.077385 10.815610 9.566944 8.497920 29 C 10.916799 11.932522 11.797699 10.603968 9.453819 30 C 10.388537 11.503107 11.530526 10.431230 9.193404 31 C 9.029434 10.166284 10.252853 9.204599 7.936487 32 H 7.940839 8.392759 8.125202 7.356199 6.844542 33 H 9.160207 10.124378 10.181952 9.270698 8.212904 34 H 5.174937 6.064896 5.906092 4.779099 3.592363 35 H 6.826699 8.099321 8.431567 7.567955 6.189365 36 H 2.937091 4.261025 5.288865 5.297633 4.298794 37 H 1.084831 2.135141 3.395625 3.877261 3.406350 38 H 2.149834 1.084435 2.159910 3.411317 3.878258 39 H 3.877162 3.411597 2.159006 1.084487 2.150394 40 H 3.399605 3.877239 3.401081 2.144997 1.083398 41 H 8.339993 9.140091 8.769120 7.489716 6.499366 42 H 11.994131 12.999495 12.836634 11.622677 10.493619 43 H 11.110673 12.277528 12.388732 11.335875 10.065379 44 H 7.149182 8.309622 8.621512 7.833508 6.593188 45 H 5.475613 6.579548 6.878095 6.147220 4.951429 46 H 6.482173 7.471268 7.353408 6.191729 4.960040 47 H 6.791489 7.948945 8.108185 7.140031 5.826816 48 H 7.863920 8.970306 8.976547 7.860916 6.575539 26 27 28 29 30 26 C 0.000000 27 C 1.399400 0.000000 28 C 2.415181 1.389415 0.000000 29 C 2.836204 2.436250 1.389091 0.000000 30 C 2.452516 2.794416 2.387784 1.394501 0.000000 31 C 1.399175 2.384461 2.726748 2.399826 1.387908 32 H 5.695791 5.701820 6.544805 7.312484 7.308621 33 H 3.203884 3.707974 4.127252 4.142932 3.686469 34 H 3.212173 3.627230 5.015548 5.902249 5.659814 35 H 2.775629 4.056367 5.014662 5.072428 4.117602 36 H 7.340879 8.364045 9.649908 10.072304 9.248242 37 H 8.398902 9.217568 10.588381 11.230235 10.578291 38 H 10.122510 10.714923 12.103760 12.929191 12.453527 39 H 8.208587 8.261234 9.552955 10.682886 10.651177 40 H 5.949678 6.194283 7.538676 8.544344 8.376105 41 H 2.151249 1.081725 2.148904 3.409635 3.876014 42 H 3.919786 3.411301 2.149838 1.083828 2.168624 43 H 3.418456 3.877972 3.386274 2.168734 1.084155 44 H 2.744339 3.995245 4.933820 4.991199 4.055655 45 H 3.475367 4.511994 5.737775 6.158067 5.446608 46 H 3.341490 3.676576 4.758093 5.463231 5.243917 47 H 4.030304 4.752663 5.666230 5.988424 5.432750 48 H 2.689954 3.218989 3.956452 4.264896 3.874658 31 32 33 34 35 31 C 0.000000 32 H 6.549977 0.000000 33 H 3.182250 4.166609 0.000000 34 H 4.455574 4.977666 4.960054 0.000000 35 H 2.845527 7.154721 4.846648 3.514357 0.000000 36 H 7.887804 8.750378 8.604065 5.294550 5.219160 37 H 9.197555 8.397872 9.340702 5.706051 6.840897 38 H 11.101205 9.148960 10.966648 7.088770 8.968618 39 H 9.499753 7.407362 9.539372 5.055045 8.104528 40 H 7.177230 6.477166 7.620518 2.800688 5.646786 41 H 3.373212 5.353205 4.246714 3.187595 4.538942 42 H 3.394605 8.101483 4.907759 6.955329 6.079521 43 H 2.137996 8.096365 4.196863 6.579983 4.586943 44 H 2.811018 5.169103 2.705832 3.648400 2.585872 45 H 4.115086 4.602605 3.803381 2.562224 3.025121 46 H 4.265413 7.454597 6.305469 2.706806 3.066450 47 H 4.452499 8.629795 6.905050 3.938031 2.521078 48 H 3.089014 7.945734 5.814376 3.795063 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.315766 0.000000 38 H 4.720832 2.459826 0.000000 39 H 6.311704 4.961702 4.306532 0.000000 40 H 4.771075 4.303051 4.961651 2.474704 0.000000 41 H 8.273169 8.891713 10.186201 7.425339 5.516557 42 H 11.133873 12.312909 14.001394 11.661180 9.564245 43 H 9.750884 11.216931 13.196376 11.608780 9.290579 44 H 6.074333 7.164557 9.120188 8.342800 6.143141 45 H 4.862573 5.579636 7.400785 6.712821 4.629374 46 H 5.842549 6.916951 8.495959 6.416444 4.082408 47 H 5.383934 6.977417 8.877227 7.558731 5.173364 48 H 6.721316 8.141380 9.958415 8.127290 5.741155 41 42 43 44 45 41 H 0.000000 42 H 4.293028 0.000000 43 H 4.959673 2.530032 0.000000 44 H 4.482259 5.990957 4.532462 0.000000 45 H 4.593921 7.216827 6.091956 1.772497 0.000000 46 H 3.522585 6.417246 6.075974 4.789401 4.427761 47 H 4.924610 6.902073 6.009829 4.939816 4.837962 48 H 3.583554 5.160716 4.567853 4.440418 4.754474 46 47 48 46 H 0.000000 47 H 1.775584 0.000000 48 H 1.773622 1.771026 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): 0.2277725 0.0713071 0.0647281 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 3103.2880178530 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.003218 0.001841 -0.002572 Rot= 1.000000 -0.000075 -0.000013 0.000077 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2859 2427. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3146 1512. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254407 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000070760 0.000123226 0.000064567 2 9 -0.000014311 0.000018534 -0.000028787 3 9 -0.000057966 0.000019034 0.000041891 4 8 -0.000071749 -0.000039538 0.000088921 5 7 0.000017353 -0.000034723 0.000004007 6 7 0.000025393 -0.000023129 -0.000019982 7 7 -0.000040564 -0.000028913 -0.000033002 8 7 0.000097393 0.000055486 -0.000007241 9 7 0.000061469 0.000047659 -0.000006968 10 6 0.000013522 0.000015154 0.000059013 11 6 0.000025939 0.000093891 -0.000037060 12 6 0.000009946 0.000073443 0.000033438 13 6 0.000037268 -0.000016046 0.000062546 14 6 -0.000051264 -0.000070685 -0.000004440 15 6 0.000021191 -0.000007287 -0.000029082 16 6 -0.000076478 -0.000075701 -0.000067734 17 6 -0.000064277 -0.000124922 0.000030778 18 6 -0.000019753 0.000086927 -0.000010199 19 6 -0.000140511 -0.000084613 0.000000592 20 6 -0.000021968 0.000015322 0.000026013 21 6 -0.000010416 -0.000009723 0.000062645 22 6 -0.000052916 0.000029981 0.000032696 23 6 0.000069782 0.000033252 -0.000022662 24 6 0.000006585 0.000015650 -0.000050659 25 6 0.000072190 -0.000037601 -0.000031751 26 6 0.000067868 -0.000000137 0.000018296 27 6 -0.000032622 0.000003598 0.000027192 28 6 0.000091660 -0.000040277 -0.000053340 29 6 -0.000060516 0.000039046 0.000020510 30 6 -0.000000079 0.000014725 -0.000035700 31 6 0.000005084 -0.000024012 -0.000034890 32 1 -0.000026925 -0.000005941 -0.000010839 33 1 0.000019619 -0.000023614 0.000025876 34 1 -0.000024705 0.000064057 -0.000139284 35 1 0.000025671 -0.000053614 0.000017586 36 1 0.000014889 -0.000017405 -0.000029634 37 1 0.000029586 -0.000016861 -0.000004787 38 1 -0.000008053 0.000007996 -0.000020870 39 1 -0.000014397 0.000006711 -0.000005189 40 1 -0.000003245 -0.000007092 0.000024993 41 1 -0.000004942 -0.000000807 0.000002039 42 1 -0.000000924 -0.000007460 0.000020999 43 1 0.000020990 -0.000014524 0.000010437 44 1 0.000009477 -0.000059636 0.000035499 45 1 -0.000019253 0.000014200 -0.000031621 46 1 -0.000038627 0.000025295 -0.000004548 47 1 0.000041068 0.000035684 -0.000013356 48 1 0.000001756 -0.000014609 0.000023092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140511 RMS 0.000044341 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 0.000148298 RMS 0.000029490 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= -1.84D-06 DEPred=-3.01D-06 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.8423D-01 4.7584D-02 Trust test= 6.11D-01 RLast= 1.59D-02 DXMaxT set to 1.69D-01 ITU= 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00229 0.00252 0.00416 0.00722 0.00903 Eigenvalues --- 0.01030 0.01093 0.01195 0.01530 0.01542 Eigenvalues --- 0.01632 0.01663 0.01736 0.01747 0.01860 Eigenvalues --- 0.02008 0.02021 0.02085 0.02093 0.02115 Eigenvalues --- 0.02118 0.02129 0.02129 0.02157 0.02159 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02289 0.02387 0.02399 Eigenvalues --- 0.02458 0.02783 0.02982 0.04268 0.04419 Eigenvalues --- 0.05076 0.05384 0.05508 0.05560 0.05675 Eigenvalues --- 0.05849 0.06978 0.07891 0.09658 0.12819 Eigenvalues --- 0.15756 0.15967 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16038 0.16491 0.17793 Eigenvalues --- 0.18583 0.19003 0.20287 0.21930 0.22080 Eigenvalues --- 0.22383 0.22670 0.23027 0.23392 0.23642 Eigenvalues --- 0.23790 0.24027 0.24540 0.24842 0.24982 Eigenvalues --- 0.24998 0.25000 0.25002 0.25131 0.25311 Eigenvalues --- 0.25343 0.26621 0.28205 0.28372 0.29043 Eigenvalues --- 0.29809 0.31554 0.32080 0.34164 0.34334 Eigenvalues --- 0.34511 0.34668 0.34796 0.34853 0.35189 Eigenvalues --- 0.35260 0.35348 0.35386 0.35437 0.35463 Eigenvalues --- 0.35535 0.35648 0.35798 0.35833 0.35956 Eigenvalues --- 0.37004 0.37844 0.40623 0.41130 0.41852 Eigenvalues --- 0.42368 0.42867 0.43862 0.44763 0.45043 Eigenvalues --- 0.45745 0.46077 0.46273 0.46442 0.46564 Eigenvalues --- 0.47222 0.47502 0.47875 0.49205 0.50422 Eigenvalues --- 0.51628 0.51973 0.53015 0.54871 0.58272 Eigenvalues --- 0.61326 0.63546 1.25419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.46027093D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73668 0.32853 -0.02610 -0.04544 0.00633 Iteration 1 RMS(Cart)= 0.00168983 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31682 0.00000 -0.00002 -0.00006 -0.00008 3.31675 R2 3.26500 0.00000 -0.00005 0.00012 0.00007 3.26507 R3 2.58018 0.00000 -0.00003 0.00007 0.00005 2.58022 R4 2.55148 -0.00007 0.00013 -0.00032 -0.00019 2.55129 R5 2.66679 -0.00010 0.00010 -0.00035 -0.00025 2.66653 R6 1.84553 -0.00015 -0.00020 0.00031 0.00012 1.84565 R7 2.57270 0.00001 -0.00006 0.00007 0.00001 2.57271 R8 2.55601 0.00004 -0.00004 0.00014 0.00010 2.55611 R9 2.74343 0.00003 0.00016 -0.00028 -0.00012 2.74331 R10 2.50343 -0.00001 0.00001 -0.00002 -0.00001 2.50342 R11 2.57691 0.00002 0.00003 -0.00006 -0.00003 2.57688 R12 2.50098 -0.00004 0.00005 -0.00016 -0.00011 2.50087 R13 2.46591 0.00002 0.00001 0.00003 0.00005 2.46595 R14 2.61937 0.00002 0.00001 -0.00002 -0.00001 2.61936 R15 2.19917 0.00002 0.00002 -0.00004 -0.00002 2.19915 R16 2.04347 -0.00003 -0.00005 0.00007 0.00001 2.04348 R17 2.04223 -0.00004 -0.00007 0.00010 0.00002 2.04225 R18 2.95439 0.00003 -0.00001 0.00007 0.00006 2.95445 R19 2.06171 -0.00005 -0.00008 0.00009 0.00001 2.06171 R20 2.06059 -0.00003 -0.00007 0.00011 0.00004 2.06064 R21 2.97976 0.00000 -0.00003 0.00012 0.00009 2.97985 R22 2.89491 0.00001 0.00006 -0.00010 -0.00004 2.89488 R23 2.91581 -0.00002 -0.00001 -0.00001 -0.00001 2.91580 R24 2.85483 -0.00003 -0.00004 0.00003 -0.00002 2.85482 R25 2.06550 -0.00005 -0.00008 0.00007 -0.00001 2.06549 R26 2.06362 -0.00005 -0.00006 0.00006 0.00000 2.06362 R27 2.06614 -0.00006 -0.00009 0.00012 0.00003 2.06617 R28 2.06435 -0.00003 -0.00009 0.00016 0.00007 2.06442 R29 2.59480 0.00000 0.00001 -0.00002 -0.00001 2.59479 R30 2.04043 -0.00003 -0.00005 0.00007 0.00002 2.04045 R31 2.78537 0.00000 0.00002 -0.00004 -0.00002 2.78535 R32 2.70757 -0.00004 -0.00002 0.00001 -0.00002 2.70755 R33 2.65732 0.00003 0.00002 -0.00003 0.00000 2.65732 R34 2.65580 0.00005 0.00002 0.00001 0.00003 2.65582 R35 2.62275 -0.00006 0.00000 -0.00006 -0.00006 2.62269 R36 2.05003 -0.00003 -0.00006 0.00009 0.00003 2.05006 R37 2.65645 0.00004 0.00001 0.00002 0.00003 2.65648 R38 2.04928 -0.00002 -0.00005 0.00009 0.00003 2.04932 R39 2.65436 0.00002 0.00001 0.00001 0.00002 2.65437 R40 2.62507 -0.00006 0.00000 -0.00006 -0.00006 2.62501 R41 2.04938 -0.00001 -0.00005 0.00009 0.00004 2.04943 R42 2.04733 -0.00003 -0.00004 0.00006 0.00002 2.04734 R43 2.64448 -0.00003 -0.00001 -0.00002 -0.00003 2.64445 R44 2.64406 0.00005 0.00005 -0.00001 0.00004 2.64410 R45 2.62561 0.00001 -0.00003 0.00007 0.00004 2.62565 R46 2.04416 0.00000 -0.00002 0.00005 0.00003 2.04419 R47 2.62500 0.00002 -0.00002 0.00006 0.00004 2.62504 R48 2.63522 -0.00005 -0.00002 -0.00002 -0.00004 2.63519 R49 2.04814 -0.00002 -0.00004 0.00006 0.00002 2.04816 R50 2.62277 -0.00001 0.00000 -0.00002 -0.00002 2.62275 R51 2.04876 -0.00003 -0.00005 0.00006 0.00002 2.04877 A1 1.55800 0.00002 -0.00004 0.00012 0.00009 1.55808 A2 1.86728 -0.00008 0.00007 -0.00036 -0.00029 1.86699 A3 1.90946 0.00000 0.00012 -0.00019 -0.00007 1.90939 A4 2.10644 -0.00002 -0.00005 0.00013 0.00008 2.10652 A5 2.26694 0.00002 -0.00007 0.00007 0.00000 2.26694 A6 1.78563 0.00000 -0.00018 0.00028 0.00010 1.78573 A7 1.78599 0.00001 -0.00017 0.00031 0.00013 1.78612 A8 1.96655 -0.00003 -0.00004 0.00002 -0.00002 1.96653 A9 2.01287 0.00000 0.00021 -0.00033 -0.00012 2.01274 A10 2.12122 0.00000 -0.00012 0.00018 0.00006 2.12127 A11 2.14907 0.00001 -0.00008 0.00015 0.00007 2.14914 A12 1.93083 -0.00001 0.00003 -0.00007 -0.00004 1.93079 A13 2.14587 0.00000 -0.00002 0.00004 0.00003 2.14590 A14 2.20645 0.00001 -0.00002 0.00003 0.00001 2.20647 A15 1.97691 -0.00002 0.00013 -0.00023 -0.00010 1.97681 A16 1.89839 0.00003 0.00006 0.00003 0.00009 1.89848 A17 1.85346 0.00001 -0.00009 0.00019 0.00010 1.85356 A18 1.92299 0.00000 0.00003 -0.00001 0.00002 1.92301 A19 1.91251 0.00000 -0.00018 0.00023 0.00005 1.91257 A20 1.89699 -0.00002 0.00004 -0.00021 -0.00017 1.89682 A21 1.91989 0.00001 -0.00024 0.00034 0.00010 1.92000 A22 1.92357 -0.00005 -0.00005 -0.00019 -0.00024 1.92333 A23 1.86738 -0.00001 0.00004 -0.00036 -0.00032 1.86706 A24 1.90804 0.00003 -0.00004 0.00032 0.00027 1.90831 A25 1.91641 0.00000 0.00021 -0.00011 0.00010 1.91651 A26 1.92832 0.00003 0.00008 -0.00001 0.00007 1.92839 A27 1.94839 -0.00002 0.00007 -0.00025 -0.00018 1.94821 A28 1.93603 -0.00008 -0.00019 0.00003 -0.00016 1.93587 A29 1.88081 0.00005 0.00005 0.00010 0.00015 1.88096 A30 1.91063 0.00008 0.00002 0.00009 0.00012 1.91075 A31 1.89893 -0.00002 0.00008 -0.00014 -0.00006 1.89887 A32 1.88749 0.00000 -0.00004 0.00017 0.00014 1.88763 A33 1.92406 0.00000 0.00003 -0.00005 -0.00002 1.92404 A34 1.92633 -0.00001 -0.00003 0.00004 0.00001 1.92634 A35 1.93162 0.00001 -0.00001 0.00007 0.00006 1.93168 A36 1.89681 0.00000 0.00000 -0.00003 -0.00002 1.89679 A37 1.89493 0.00000 0.00003 -0.00007 -0.00004 1.89489 A38 1.88918 0.00000 -0.00002 0.00003 0.00001 1.88919 A39 1.97962 0.00000 0.00005 -0.00009 -0.00004 1.97958 A40 2.13517 0.00007 0.00000 0.00033 0.00033 2.13550 A41 2.16803 -0.00007 -0.00004 -0.00021 -0.00025 2.16778 A42 1.93177 -0.00003 0.00005 -0.00019 -0.00014 1.93164 A43 2.10530 0.00002 -0.00008 0.00024 0.00016 2.10546 A44 2.24581 0.00001 0.00004 -0.00004 0.00000 2.24581 A45 1.98877 0.00004 -0.00002 0.00013 0.00010 1.98887 A46 2.08754 -0.00002 0.00003 -0.00011 -0.00007 2.08746 A47 2.20680 -0.00002 -0.00001 -0.00003 -0.00004 2.20676 A48 2.11639 0.00000 -0.00004 0.00010 0.00006 2.11644 A49 2.09605 -0.00003 0.00002 -0.00012 -0.00009 2.09596 A50 2.07074 0.00002 0.00002 0.00002 0.00004 2.07078 A51 2.11081 -0.00001 -0.00001 -0.00001 -0.00002 2.11080 A52 2.09686 0.00001 0.00004 -0.00005 -0.00001 2.09685 A53 2.07535 0.00000 -0.00003 0.00005 0.00002 2.07538 A54 2.09309 -0.00002 -0.00004 0.00005 0.00001 2.09310 A55 2.09994 -0.00001 -0.00002 0.00002 0.00000 2.09994 A56 2.09012 0.00002 0.00006 -0.00007 -0.00001 2.09011 A57 2.09611 -0.00003 -0.00004 0.00002 -0.00002 2.09609 A58 2.09908 0.00000 -0.00004 0.00009 0.00004 2.09912 A59 2.08799 0.00003 0.00008 -0.00011 -0.00003 2.08797 A60 2.09401 -0.00002 -0.00006 0.00010 0.00004 2.09405 A61 2.09020 0.00002 0.00007 -0.00010 -0.00003 2.09017 A62 2.09897 0.00000 0.00000 0.00000 -0.00001 2.09896 A63 2.10968 -0.00001 0.00001 -0.00006 -0.00005 2.10963 A64 2.08192 0.00001 0.00003 -0.00004 -0.00001 2.08191 A65 2.09156 0.00000 -0.00004 0.00009 0.00006 2.09162 A66 2.10358 -0.00007 -0.00009 -0.00004 -0.00014 2.10344 A67 2.13982 0.00009 0.00012 0.00003 0.00015 2.13997 A68 2.03969 -0.00002 -0.00003 0.00001 -0.00001 2.03967 A69 2.09438 0.00001 -0.00001 0.00007 0.00005 2.09443 A70 2.08893 -0.00001 0.00001 -0.00007 -0.00006 2.08888 A71 2.09987 0.00000 0.00001 0.00000 0.00000 2.09987 A72 2.07011 0.00000 -0.00006 0.00012 0.00006 2.07018 A73 2.07466 0.00001 -0.00001 0.00003 0.00002 2.07468 A74 2.13842 -0.00001 0.00006 -0.00015 -0.00008 2.13833 A75 2.06197 0.00001 -0.00003 0.00009 0.00005 2.06203 A76 2.09901 -0.00001 0.00007 -0.00014 -0.00008 2.09893 A77 2.12221 0.00000 -0.00003 0.00006 0.00003 2.12223 A78 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A79 2.12193 0.00000 -0.00004 0.00008 0.00004 2.12197 A80 2.08088 0.00000 0.00004 -0.00008 -0.00004 2.08084 A81 2.08174 0.00004 0.00003 0.00007 0.00010 2.08184 A82 2.04991 -0.00005 -0.00005 -0.00005 -0.00010 2.04981 A83 2.15154 0.00001 0.00001 -0.00002 0.00000 2.15153 A84 3.13921 0.00007 0.00032 0.00231 0.00263 3.14184 A85 3.14557 -0.00012 -0.00092 -0.00299 -0.00391 3.14166 D1 0.00185 -0.00008 -0.00094 -0.00136 -0.00230 -0.00045 D2 3.11541 -0.00004 -0.00042 -0.00018 -0.00060 3.11481 D3 0.00487 0.00008 0.00085 0.00146 0.00231 0.00718 D4 -3.11253 0.00003 0.00026 0.00091 0.00117 -3.11136 D5 1.22108 0.00001 0.00078 -0.00034 0.00044 1.22151 D6 -0.88403 0.00001 0.00102 -0.00083 0.00018 -0.88385 D7 -2.98127 0.00001 0.00093 -0.00050 0.00043 -2.98084 D8 0.00155 0.00001 0.00018 -0.00008 0.00010 0.00165 D9 3.11771 0.00001 0.00011 0.00041 0.00052 3.11824 D10 -0.00308 0.00000 -0.00008 0.00016 0.00008 -0.00301 D11 -3.13616 -0.00001 0.00016 -0.00052 -0.00036 -3.13652 D12 -3.11618 0.00000 0.00000 -0.00039 -0.00040 -3.11658 D13 0.03393 -0.00001 0.00023 -0.00107 -0.00084 0.03309 D14 -1.56741 0.00001 0.00039 -0.00030 0.00009 -1.56732 D15 2.57130 0.00000 0.00021 -0.00015 0.00006 2.57136 D16 0.53248 0.00000 0.00019 -0.00002 0.00016 0.53264 D17 1.54293 0.00001 0.00031 0.00029 0.00061 1.54354 D18 -0.60155 0.00000 0.00013 0.00045 0.00058 -0.60097 D19 -2.64037 0.00000 0.00011 0.00058 0.00068 -2.63969 D20 0.00043 -0.00002 -0.00023 -0.00002 -0.00025 0.00018 D21 3.13399 0.00000 0.00000 0.00003 0.00003 3.13402 D22 -0.00221 0.00002 0.00019 0.00011 0.00030 -0.00191 D23 -3.13563 0.00000 -0.00005 0.00006 0.00001 -3.13562 D24 0.00308 -0.00001 -0.00006 -0.00015 -0.00021 0.00287 D25 3.13580 0.00000 -0.00031 0.00055 0.00025 3.13604 D26 -0.00806 0.00005 0.00075 0.00087 0.00162 -0.00644 D27 -3.12101 0.00001 0.00022 -0.00034 -0.00012 -3.12113 D28 0.01209 0.00001 -0.00007 0.00029 0.00022 0.01230 D29 3.14051 -0.00001 -0.00017 -0.00048 -0.00065 3.13986 D30 0.90155 0.00000 -0.00081 0.00160 0.00079 0.90234 D31 3.01599 -0.00004 -0.00106 0.00178 0.00073 3.01672 D32 -1.14907 0.00001 -0.00085 0.00190 0.00105 -1.14802 D33 3.03236 0.00003 -0.00062 0.00147 0.00085 3.03321 D34 -1.13639 -0.00001 -0.00086 0.00165 0.00079 -1.13559 D35 0.98174 0.00004 -0.00065 0.00177 0.00112 0.98286 D36 -1.16442 0.00000 -0.00066 0.00134 0.00069 -1.16374 D37 0.95002 -0.00004 -0.00090 0.00153 0.00063 0.95064 D38 3.06814 0.00001 -0.00069 0.00165 0.00095 3.06909 D39 -1.05007 -0.00001 -0.00063 0.00108 0.00045 -1.04962 D40 1.08592 0.00002 -0.00068 0.00105 0.00036 1.08628 D41 -3.13423 0.00000 -0.00080 0.00134 0.00053 -3.13370 D42 3.12090 0.00000 -0.00027 0.00057 0.00030 3.12120 D43 -1.02629 0.00002 -0.00033 0.00054 0.00021 -1.02608 D44 1.03674 0.00001 -0.00045 0.00083 0.00038 1.03712 D45 1.01001 -0.00004 -0.00056 0.00051 -0.00005 1.00996 D46 -3.13719 -0.00001 -0.00062 0.00048 -0.00014 -3.13732 D47 -1.07415 -0.00003 -0.00074 0.00077 0.00003 -1.07412 D48 -0.01607 -0.00002 -0.00039 -0.00019 -0.00058 -0.01665 D49 3.14146 -0.00003 -0.00051 -0.00040 -0.00091 3.14055 D50 2.06702 -0.00002 -0.00054 -0.00005 -0.00059 2.06643 D51 -1.05864 -0.00002 -0.00066 -0.00026 -0.00092 -1.05955 D52 -2.11026 0.00004 -0.00040 0.00026 -0.00013 -2.11039 D53 1.04727 0.00003 -0.00052 0.00006 -0.00046 1.04681 D54 1.00500 -0.00003 -0.00022 0.00075 0.00053 1.00553 D55 3.10059 -0.00003 -0.00021 0.00071 0.00050 3.10109 D56 -1.09165 -0.00003 -0.00026 0.00082 0.00056 -1.09110 D57 -1.14549 0.00004 -0.00004 0.00081 0.00077 -1.14471 D58 0.95010 0.00003 -0.00003 0.00077 0.00074 0.95084 D59 3.04104 0.00003 -0.00008 0.00088 0.00080 3.04184 D60 3.07841 0.00000 -0.00005 0.00063 0.00057 3.07898 D61 -1.10919 0.00000 -0.00005 0.00059 0.00054 -1.10865 D62 0.98175 0.00000 -0.00010 0.00070 0.00060 0.98235 D63 2.35813 -0.00001 0.00055 -0.00307 -0.00251 2.35562 D64 -0.81457 0.00003 0.00113 -0.00176 -0.00063 -0.81520 D65 -1.76727 -0.00004 0.00053 -0.00329 -0.00277 -1.77004 D66 1.34321 0.00001 0.00110 -0.00198 -0.00088 1.34233 D67 0.29915 -0.00002 0.00062 -0.00331 -0.00269 0.29646 D68 -2.87355 0.00002 0.00120 -0.00200 -0.00080 -2.87435 D69 -0.01042 -0.00006 -0.00064 -0.00131 -0.00195 -0.01237 D70 -3.13779 -0.00004 -0.00054 -0.00047 -0.00101 -3.13880 D71 3.10450 -0.00001 0.00001 -0.00070 -0.00069 3.10381 D72 -0.02287 0.00001 0.00011 0.00014 0.00025 -0.02262 D73 2.87770 0.00001 0.00009 -0.00020 -0.00011 2.87759 D74 -0.26714 0.00000 0.00014 -0.00037 -0.00023 -0.26737 D75 -0.27886 -0.00001 -0.00001 -0.00108 -0.00109 -0.27995 D76 2.85950 -0.00002 0.00003 -0.00125 -0.00122 2.85828 D77 3.12754 0.00000 0.00008 -0.00022 -0.00014 3.12740 D78 -0.03336 0.00000 0.00012 -0.00032 -0.00020 -0.03357 D79 -0.01086 0.00000 0.00003 -0.00005 -0.00002 -0.01088 D80 3.11142 0.00000 0.00008 -0.00016 -0.00008 3.11134 D81 -3.13053 0.00000 -0.00007 0.00023 0.00016 -3.13037 D82 0.00348 0.00000 -0.00012 0.00027 0.00015 0.00363 D83 0.00791 0.00000 -0.00003 0.00007 0.00004 0.00794 D84 -3.14126 0.00000 -0.00008 0.00010 0.00003 -3.14124 D85 0.00611 0.00000 -0.00001 -0.00007 -0.00008 0.00603 D86 3.13826 0.00000 0.00001 0.00000 0.00001 3.13827 D87 -3.11641 0.00000 -0.00005 0.00004 -0.00002 -3.11643 D88 0.01574 0.00000 -0.00004 0.00011 0.00007 0.01582 D89 3.14051 0.00001 -0.00002 0.00031 0.00029 3.14080 D90 0.00174 0.00000 -0.00002 0.00017 0.00016 0.00190 D91 0.00830 0.00000 -0.00004 0.00024 0.00020 0.00850 D92 -3.13047 0.00000 -0.00003 0.00010 0.00007 -3.13040 D93 3.13977 -0.00001 0.00003 -0.00030 -0.00027 3.13950 D94 0.00084 0.00000 0.00004 -0.00019 -0.00015 0.00069 D95 -0.00464 0.00000 0.00002 -0.00016 -0.00014 -0.00478 D96 3.13961 0.00000 0.00003 -0.00005 -0.00002 3.13959 D97 -0.00026 0.00000 0.00001 0.00004 0.00004 -0.00021 D98 -3.13423 0.00000 0.00005 0.00000 0.00005 -3.13418 D99 3.13866 0.00000 0.00000 -0.00007 -0.00007 3.13859 D100 0.00469 0.00000 0.00004 -0.00011 -0.00007 0.00462 D101 -3.12771 0.00000 0.00000 -0.00018 -0.00018 -3.12790 D102 0.01041 0.00000 0.00005 -0.00034 -0.00028 0.01013 D103 -0.00117 0.00001 0.00011 0.00002 0.00013 -0.00104 D104 3.13695 0.00001 0.00017 -0.00014 0.00003 3.13698 D105 -0.01244 0.00000 0.00005 0.00008 0.00013 -0.01232 D106 3.12746 0.00000 0.00003 0.00009 0.00013 3.12758 D107 -3.13865 0.00000 -0.00007 -0.00012 -0.00019 -3.13884 D108 0.00125 -0.00001 -0.00008 -0.00011 -0.00019 0.00106 D109 -3.14089 0.00000 -0.00004 0.00002 -0.00002 -3.14091 D110 0.00037 0.00000 -0.00008 0.00012 0.00004 0.00041 D111 0.00420 0.00000 -0.00010 0.00018 0.00008 0.00428 D112 -3.13773 0.00000 -0.00014 0.00027 0.00014 -3.13759 D113 -3.14149 0.00000 -0.00003 -0.00007 -0.00009 -3.14159 D114 -0.00088 0.00000 -0.00001 0.00003 0.00003 -0.00085 D115 0.00043 0.00000 0.00001 -0.00016 -0.00015 0.00028 D116 3.14105 0.00000 0.00003 -0.00006 -0.00003 3.14101 D117 -0.00038 0.00000 0.00002 0.00007 0.00009 -0.00029 D118 -3.14096 0.00000 0.00001 0.00013 0.00013 -3.14083 D119 -3.14098 0.00000 0.00000 -0.00003 -0.00003 -3.14101 D120 0.00162 0.00000 -0.00001 0.00003 0.00001 0.00163 D121 3.13945 0.00000 0.00000 0.00008 0.00008 3.13953 D122 -0.00048 0.00000 0.00002 0.00006 0.00008 -0.00040 D123 -0.00312 0.00000 0.00001 0.00002 0.00004 -0.00309 D124 3.14013 0.00000 0.00003 0.00001 0.00004 3.14017 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.007046 0.000006 NO RMS Displacement 0.001690 0.000004 NO Predicted change in Energy=-1.019219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976117 7.971897 6.694994 2 9 0 -2.023286 10.807670 2.782978 3 9 0 2.362319 9.383345 -0.107146 4 8 0 1.105445 8.436812 4.439417 5 7 0 1.124496 11.226047 5.092662 6 7 0 2.125285 10.948093 5.972794 7 7 0 2.721195 12.658542 4.602043 8 7 0 -0.484891 7.371458 6.501509 9 7 0 3.757016 4.180144 12.020071 10 6 0 3.052303 11.832082 5.634908 11 6 0 1.504110 12.244663 4.287714 12 6 0 -0.102516 10.450259 5.096614 13 6 0 -0.046524 9.201457 4.157641 14 6 0 -1.343617 8.330174 4.369628 15 6 0 -1.356535 7.095261 3.444644 16 6 0 -1.464301 7.883626 5.807771 17 6 0 -2.188902 7.268753 8.062901 18 6 0 -0.866572 7.021908 7.787362 19 6 0 2.975829 4.664368 11.306231 20 6 0 0.122241 6.426161 8.703793 21 6 0 -0.119231 6.347378 10.086856 22 6 0 0.809312 5.769921 10.941566 23 6 0 2.014228 5.260398 10.427077 24 6 0 2.270367 5.342159 9.048417 25 6 0 1.332764 5.919003 8.201222 26 6 0 0.062931 9.653845 2.698156 27 6 0 1.178440 9.306049 1.928124 28 6 0 1.274342 9.735858 0.610325 29 6 0 0.294592 10.512625 0.005056 30 6 0 -0.822701 10.867980 0.760013 31 6 0 -0.915501 10.437040 2.076045 32 1 0 3.998062 11.887268 6.156293 33 1 0 0.870912 12.646143 3.509372 34 1 0 0.968015 8.026325 5.314922 35 1 0 -2.208112 8.955997 4.133687 36 1 0 -2.739702 7.061124 8.968103 37 1 0 -1.033052 6.756561 10.504459 38 1 0 0.614065 5.717248 12.006997 39 1 0 3.200087 4.951409 8.649550 40 1 0 1.529648 5.974671 7.137309 41 1 0 1.964688 8.705138 2.365021 42 1 0 0.407190 10.828193 -1.025692 43 1 0 -1.620839 11.471896 0.343273 44 1 0 -0.930032 11.100537 4.809101 45 1 0 -0.254427 10.126452 6.126728 46 1 0 -0.467475 6.484982 3.616812 47 1 0 -2.242944 6.484791 3.637160 48 1 0 -1.371969 7.399302 2.395476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924771 0.000000 3 F 8.761290 5.441971 0.000000 4 O 4.686462 4.260718 4.811122 0.000000 5 N 5.474667 3.926603 5.653826 2.864772 0.000000 6 N 5.950094 5.235006 6.282538 3.114137 1.361422 7 N 7.668405 5.407848 5.747361 4.523283 2.200499 8 N 2.569858 5.291662 7.471854 2.813604 4.408268 9 N 9.384504 12.753818 13.269810 9.089354 10.225649 10 C 7.236481 5.911390 6.280411 4.092347 2.092307 11 C 6.642587 4.095327 5.313986 3.831667 1.352637 12 C 4.117606 3.028203 5.856009 2.438246 1.451696 13 C 4.066017 2.894340 4.901430 1.411068 2.518832 14 C 2.863695 3.019502 5.906322 2.452376 3.873039 15 C 3.735815 3.829405 5.628536 2.975009 5.092629 16 C 1.755148 4.244040 7.202668 2.963445 4.287777 17 C 1.727799 6.358377 9.588263 5.034553 5.954922 18 C 2.558501 6.380740 8.850162 4.135159 5.375922 19 C 8.223680 11.635169 12.365691 8.054986 9.224506 20 C 4.003048 7.671829 9.560101 4.816047 6.089637 21 C 4.722879 8.767341 10.922127 6.144846 7.091561 22 C 6.100126 9.998254 11.727860 7.034056 8.004894 23 C 6.795897 10.271612 11.317673 6.838682 8.052116 24 C 6.322952 9.357511 10.008195 5.672460 7.182002 25 C 5.004953 8.032404 9.060387 4.532352 6.153961 26 C 5.295231 2.385542 3.637317 2.366431 3.054897 27 C 6.462458 3.638226 2.355815 2.658476 3.701837 28 C 7.628969 4.091889 1.350082 4.046974 4.725935 29 C 7.868170 3.629939 2.358677 4.962866 5.203983 30 C 6.946114 2.353174 3.619455 4.813143 4.763574 31 C 5.626522 1.365396 4.076850 3.697386 3.726137 32 H 8.016202 6.985801 6.940889 4.818769 3.134630 33 H 6.840789 3.504856 5.094050 4.317227 2.141911 34 H 4.178964 4.805674 5.760591 0.976676 3.211247 35 H 2.849312 2.299406 6.249490 3.367890 4.144760 36 H 2.460167 7.266748 10.666933 6.098087 6.877328 37 H 4.445735 8.775723 11.447038 6.646890 7.342946 38 H 6.796339 10.860505 12.776898 8.056411 8.855249 39 H 7.147667 9.797760 9.850058 5.853271 7.505372 40 H 4.948381 7.412248 8.049504 3.677051 5.649927 41 H 6.610436 4.527612 2.594164 2.261286 3.808008 42 H 8.900236 4.518141 2.598816 6.006138 6.173093 43 H 7.377746 2.560336 4.520007 5.781242 5.491266 44 H 4.187057 2.320809 6.160991 3.372724 2.077798 45 H 3.517475 3.843643 6.801525 2.747936 2.044463 46 H 4.240213 4.669203 5.502373 2.638257 5.214423 47 H 3.478416 4.411933 6.605293 3.957994 5.994801 48 H 4.624609 3.491610 4.913701 3.375160 5.305763 6 7 8 9 10 6 N 0.000000 7 N 2.271497 0.000000 8 N 4.459246 6.468401 0.000000 9 N 9.221564 11.312970 7.657205 0.000000 10 C 1.324751 1.363627 5.758463 9.990950 0.000000 11 C 2.215050 1.323402 5.710091 11.397429 2.093336 12 C 2.445123 3.618626 3.405724 10.106660 3.485983 13 C 3.326000 4.450752 3.005791 10.074637 4.324955 14 C 4.632162 5.942346 2.490273 10.088036 5.760937 15 C 5.775719 6.994108 3.190685 10.401166 6.831733 16 C 4.722639 6.463124 1.304926 8.920235 6.001658 17 C 6.043038 8.070713 2.313471 7.781557 7.361342 18 C 5.259163 7.402024 1.386104 6.882515 6.567222 19 C 8.285782 10.436369 6.510782 1.163741 9.140343 20 C 5.649638 7.900727 2.472297 5.408686 6.872212 21 C 6.567339 8.830741 3.746620 4.843502 7.743413 22 C 7.296160 9.554996 4.894281 3.518455 8.363099 23 C 7.225154 9.442635 5.110015 2.596515 8.199361 24 C 6.395859 8.573386 4.265706 3.520103 7.374454 25 C 5.557493 7.765514 2.881409 4.846053 6.671378 26 C 4.080641 4.440647 4.469328 11.423911 4.722877 27 C 4.466786 4.557317 5.236904 11.609106 4.861322 28 C 5.563245 5.154539 6.587210 12.931045 5.727280 29 C 6.257392 5.623668 7.257990 14.016036 6.406338 30 C 5.989167 5.525079 6.730866 13.874072 6.301567 31 C 4.969125 4.953917 5.400735 12.643765 5.509548 32 H 2.103096 2.154286 6.372486 9.687195 1.081364 33 H 3.244267 2.148867 6.213967 12.346446 3.152628 34 H 3.210732 5.003925 1.986900 8.217704 4.350912 35 H 5.111663 6.182739 3.329690 10.981192 6.180412 36 H 6.910029 8.956280 3.356273 7.734462 8.210941 37 H 6.933976 9.152391 4.086831 5.646216 8.134099 38 H 8.127555 10.366046 5.852736 3.498714 9.161862 39 H 6.654356 8.718460 4.904058 3.502203 7.513559 40 H 5.142549 7.247171 2.532513 5.658874 6.235779 41 H 4.251195 4.604993 4.988955 10.812400 4.653261 42 H 7.207290 6.354227 8.330881 15.020314 7.236575 43 H 6.782280 6.196653 7.485175 14.779668 7.068903 44 H 3.272977 3.975136 4.119275 11.038947 4.132324 45 H 2.522265 4.194099 2.789904 9.283412 3.753068 46 H 5.673837 7.017915 3.017883 9.683665 6.712155 47 H 6.667659 7.980530 3.475834 10.563338 7.786151 48 H 6.133670 7.020151 4.200855 11.371116 7.051073 11 12 13 14 15 11 C 0.000000 12 C 2.540759 0.000000 13 C 3.417965 1.563430 0.000000 14 C 4.841434 2.561952 1.576871 0.000000 15 C 5.950664 3.944310 2.580805 1.542976 0.000000 16 C 5.490053 2.991289 2.543561 1.510704 2.493492 17 C 7.256036 4.824297 4.855532 3.934640 4.695874 18 C 6.718991 4.424646 4.312515 3.690534 4.370886 19 C 10.434865 9.028404 8.990114 8.956127 9.299633 20 C 7.434129 5.408846 5.329001 4.955703 5.503919 21 C 8.428716 6.460373 6.580779 6.173921 6.797737 22 C 9.310144 7.543239 7.650460 7.374304 7.915255 23 C 9.313000 7.734927 7.686643 7.575707 7.967630 24 C 8.419976 6.880407 6.646944 6.624212 6.901454 25 C 7.440355 5.677226 5.387717 5.259075 5.589360 26 C 3.363930 2.532637 1.531904 2.554271 3.019682 27 C 3.782747 3.604081 2.546021 3.643357 3.689650 28 C 4.457587 4.746884 3.822790 4.791870 4.682695 29 C 4.775358 5.107401 4.368006 5.147456 5.122047 30 C 4.444545 4.415798 3.863111 4.443100 4.661077 31 C 3.743461 3.128092 2.571930 3.143674 3.638002 32 H 3.136736 4.472432 5.250416 6.661728 7.680370 33 H 1.080714 2.879029 3.623231 4.926638 5.981471 34 H 4.374577 2.658787 1.936369 2.515859 3.125436 35 H 4.961818 2.755646 2.175612 1.093012 2.159236 36 H 8.172213 5.781817 5.913948 4.970464 5.694112 37 H 8.672045 6.614687 6.872616 6.341045 7.075333 38 H 10.148235 8.406442 8.613274 8.305980 8.893598 39 H 8.665651 7.332659 6.984314 7.097819 7.242234 40 H 6.887208 5.182594 4.666357 4.632937 4.818874 41 H 4.054271 3.844526 2.739488 3.886378 3.845493 42 H 5.607308 6.155102 5.451520 6.197976 6.085180 43 H 5.091276 5.093457 4.709858 5.114568 5.370595 44 H 2.739693 1.091012 2.193511 2.835331 4.252751 45 H 3.310777 1.090441 2.185439 2.738676 4.194799 46 H 6.124637 4.248109 2.801595 2.176946 1.092021 47 H 6.902156 4.736705 3.532058 2.179619 1.093369 48 H 5.943897 4.268020 2.847769 2.182797 1.092443 16 17 18 19 20 16 C 0.000000 17 C 2.447187 0.000000 18 C 2.240227 1.373103 0.000000 19 C 7.766044 6.631474 5.718783 0.000000 20 C 3.609469 2.542063 1.473944 4.244946 0.000000 21 C 4.741291 3.037904 2.510215 3.728109 1.406193 22 C 5.999409 4.418426 3.784846 2.459477 2.431120 23 C 6.349762 5.223898 4.286026 1.432774 2.812174 24 C 5.559550 4.956620 3.775209 2.460650 2.430694 25 C 4.172760 3.774001 2.494946 3.730262 1.405401 26 C 3.890478 6.288076 5.804402 10.367199 6.818294 27 C 4.905001 7.288694 6.612870 10.617189 7.437674 28 C 6.159901 8.580301 7.966110 11.958992 8.819618 29 C 6.608846 9.034341 8.608002 13.004142 9.612331 30 C 5.898973 8.255491 8.011107 12.811571 9.150209 31 C 4.554875 6.892172 6.654672 11.561251 7.816079 32 H 6.781447 7.952632 7.070839 8.929564 7.164874 33 H 5.780781 7.682019 7.276817 11.354753 8.138224 34 H 2.485845 4.253402 3.238444 7.157504 3.841914 35 H 2.122685 4.276201 4.346237 9.835483 5.719833 36 H 3.505831 1.079759 2.214566 6.624091 2.943426 37 H 4.849240 2.749460 2.735094 4.592520 2.164778 38 H 6.887903 5.081307 4.658298 2.679096 3.414031 39 H 6.199204 5.895375 4.644141 2.681537 3.413352 40 H 3.791505 4.044624 2.694651 4.603069 2.153720 41 H 4.928020 7.195926 6.344374 9.863846 6.983436 42 H 7.672625 10.100091 9.684018 14.023801 10.682789 43 H 6.539184 8.808052 8.705503 13.698841 9.919479 44 H 3.410470 5.182137 5.050671 9.944482 6.174601 45 H 2.568229 3.956944 3.573600 8.191225 4.524963 46 H 2.783913 4.831699 4.223868 8.619637 5.121387 47 H 2.697142 4.494964 4.405346 9.453263 5.591807 48 H 3.447731 5.727489 5.428654 10.285172 6.555496 21 22 23 24 25 21 C 0.000000 22 C 1.387868 0.000000 23 C 2.418455 1.405751 0.000000 24 C 2.792669 2.429337 1.404633 0.000000 25 C 2.418142 2.793871 2.419212 1.389096 0.000000 26 C 8.096838 9.143071 9.101986 7.986816 6.770912 27 C 8.775112 9.689303 9.449764 8.222123 7.130754 28 C 10.160142 11.076076 10.814148 9.565462 8.496677 29 C 10.916191 11.931698 11.796676 10.602820 9.452846 30 C 10.388490 11.502943 11.530190 10.430696 9.192932 31 C 9.029533 10.166338 10.252837 9.204430 7.936318 32 H 7.943035 8.395767 8.129613 7.361233 6.848776 33 H 9.160683 10.125400 10.183862 9.272954 8.214692 34 H 5.174198 6.064295 5.905848 4.779106 3.592294 35 H 6.827045 8.099577 8.431629 7.567772 6.189183 36 H 2.937330 4.261133 5.288768 5.297366 4.298549 37 H 1.084846 2.135140 3.395645 3.877263 3.406390 38 H 2.149821 1.084453 2.159934 3.411337 3.878293 39 H 3.877171 3.411614 2.159014 1.084509 2.150379 40 H 3.399639 3.877265 3.401114 2.145011 1.083408 41 H 8.338374 9.138245 8.767293 7.488047 6.497932 42 H 11.993480 12.998581 12.835453 11.621346 10.492511 43 H 11.110937 12.277702 12.388685 11.335550 10.065076 44 H 7.148749 8.309507 8.621922 7.834110 6.593559 45 H 5.475609 6.579784 6.878828 6.148196 4.952305 46 H 6.480870 7.469506 7.351066 6.189036 4.957621 47 H 6.791731 7.948689 8.107134 7.138438 5.825501 48 H 7.863410 8.969310 8.974846 7.858758 6.573701 26 27 28 29 30 26 C 0.000000 27 C 1.399383 0.000000 28 C 2.415219 1.389434 0.000000 29 C 2.836187 2.436227 1.389111 0.000000 30 C 2.452523 2.794401 2.387823 1.394482 0.000000 31 C 1.399195 2.384452 2.726795 2.399799 1.387899 32 H 5.694922 5.700032 6.542551 7.310475 7.307430 33 H 3.203865 3.708253 4.127589 4.142979 3.686348 34 H 3.211769 3.626620 5.014935 5.901683 5.659405 35 H 2.775856 4.056572 5.014953 5.072692 4.117854 36 H 7.340925 8.363781 9.649830 10.072537 9.248772 37 H 8.398440 9.216513 10.587453 11.229787 10.578386 38 H 10.122009 10.713622 12.102452 12.928430 12.453474 39 H 8.208151 8.259995 9.551366 10.681587 10.650514 40 H 5.949257 6.193305 7.537455 8.543267 8.375436 41 H 2.151210 1.081739 2.148935 3.409643 3.876013 42 H 3.919778 3.411273 2.149815 1.083838 2.168630 43 H 3.418460 3.877964 3.386328 2.168747 1.084163 44 H 2.744993 3.995732 4.934708 4.992414 4.057182 45 H 3.475511 4.511590 5.737631 6.158362 5.447425 46 H 3.341699 3.676836 4.758265 5.463281 5.243869 47 H 4.030098 4.752491 5.665904 5.987881 5.432073 48 H 2.689520 3.218492 3.955910 4.264307 3.874037 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.182111 4.166671 0.000000 34 H 4.455278 4.979555 4.961064 0.000000 35 H 2.845737 7.155409 4.846373 3.513885 0.000000 36 H 7.888281 8.751880 8.603877 5.293818 5.219647 37 H 9.197711 8.398976 9.340422 5.705073 6.841420 38 H 11.101343 9.151575 10.967460 7.088088 8.969013 39 H 9.499536 7.413449 9.542296 5.055393 8.104219 40 H 7.176899 6.481840 7.622624 2.801037 5.646318 41 H 3.373201 5.351102 4.247046 3.186857 4.539094 42 H 3.394597 8.099192 4.907829 6.954738 6.079812 43 H 2.137973 8.095417 4.196649 6.579621 4.587142 44 H 2.812478 5.169137 2.705844 3.648180 2.586258 45 H 4.116007 4.602717 3.803391 2.562016 3.026395 46 H 4.265378 7.454843 6.305769 2.705540 3.066414 47 H 4.451905 8.630350 6.904686 3.937190 2.520835 48 H 3.088406 7.944986 5.813830 3.793659 2.478671 36 37 38 39 40 36 H 0.000000 37 H 2.316420 0.000000 38 H 4.721084 2.459835 0.000000 39 H 6.311376 4.961727 4.306561 0.000000 40 H 4.770696 4.303078 4.961696 2.474733 0.000000 41 H 8.272530 8.890098 10.184271 7.423745 5.515382 42 H 11.134167 12.312468 14.000556 11.659639 9.563011 43 H 9.751639 11.217378 13.196713 11.608287 9.289993 44 H 6.073636 7.163647 9.119964 8.343783 6.143703 45 H 4.862740 5.579153 7.400873 6.714117 4.630495 46 H 5.842197 6.916163 8.494372 6.413370 4.079561 47 H 5.384968 6.978358 8.877263 7.556580 5.171433 48 H 6.721940 8.141473 9.957659 8.124612 5.738809 41 42 43 44 45 41 H 0.000000 42 H 4.293030 0.000000 43 H 4.959679 2.530082 0.000000 44 H 4.482284 5.992258 4.534176 0.000000 45 H 4.592934 7.217153 6.093083 1.772407 0.000000 46 H 3.522995 6.417271 6.075822 4.789454 4.427796 47 H 4.924678 6.901489 6.008987 4.939868 4.838785 48 H 3.583214 5.160145 4.567219 4.440725 4.754838 46 47 48 46 H 0.000000 47 H 1.775585 0.000000 48 H 1.773627 1.771075 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): 0.2277317 0.0713065 0.0647385 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 3103.3240260077 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.002153 0.000579 -0.000186 Rot= 1.000000 -0.000008 -0.000030 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2860 2428. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3670 3643. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254440 A.U. after 8 cycles NFock= 8 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 -0.000005367 -0.000064382 -0.000010546 2 9 0.000019820 0.000007094 -0.000003452 3 9 0.000001347 -0.000000865 0.000005899 4 8 -0.000021984 -0.000087731 0.000231988 5 7 0.000073934 0.000032191 0.000001306 6 7 -0.000000705 -0.000031926 0.000033266 7 7 0.000003836 0.000045020 -0.000032108 8 7 0.000050672 -0.000019159 -0.000015691 9 7 -0.000044745 -0.000069171 0.000065629 10 6 -0.000015504 -0.000024732 0.000014798 11 6 0.000000501 0.000036959 -0.000043249 12 6 -0.000026657 0.000012490 0.000021940 13 6 0.000001578 -0.000001238 -0.000006199 14 6 -0.000064803 -0.000024811 -0.000013522 15 6 0.000009432 -0.000029788 -0.000026334 16 6 -0.000018722 0.000093604 0.000002519 17 6 -0.000012637 0.000044502 0.000052572 18 6 -0.000027432 -0.000023582 -0.000030702 19 6 0.000094747 0.000130629 -0.000140570 20 6 -0.000018623 -0.000006401 0.000013921 21 6 -0.000035081 0.000026837 0.000048338 22 6 -0.000035051 -0.000002178 0.000041200 23 6 -0.000075764 -0.000039518 0.000053142 24 6 0.000058516 -0.000027967 -0.000044626 25 6 0.000057633 -0.000012993 -0.000021883 26 6 -0.000001375 0.000022283 -0.000010855 27 6 0.000000499 0.000008726 0.000005184 28 6 0.000013091 -0.000004745 0.000003058 29 6 -0.000039753 0.000024157 -0.000004101 30 6 -0.000006418 0.000018754 -0.000036066 31 6 -0.000002379 -0.000014542 -0.000015158 32 1 -0.000033680 -0.000006742 -0.000014229 33 1 0.000019243 -0.000020851 0.000041080 34 1 0.000026405 0.000063211 -0.000172885 35 1 0.000026542 -0.000045460 0.000026162 36 1 0.000020421 0.000011964 -0.000030499 37 1 0.000036259 -0.000017621 -0.000011892 38 1 -0.000008378 0.000005179 -0.000033317 39 1 -0.000027198 0.000008556 0.000001179 40 1 -0.000001876 -0.000009322 0.000033950 41 1 -0.000014861 0.000002466 -0.000010437 42 1 -0.000005468 -0.000005850 0.000025507 43 1 0.000027680 -0.000016891 0.000009812 44 1 0.000010064 -0.000048198 0.000011502 45 1 -0.000010131 0.000007896 -0.000044010 46 1 -0.000042033 0.000026227 -0.000009945 47 1 0.000047216 0.000042513 -0.000012916 48 1 -0.000002813 -0.000014593 0.000051242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231988 RMS 0.000042933 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 0.000185230 RMS 0.000024964 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= -3.37D-07 DEPred=-1.02D-06 R= 3.31D-01 Trust test= 3.31D-01 RLast= 9.36D-03 DXMaxT set to 1.69D-01 ITU= 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00247 0.00350 0.00734 0.00907 Eigenvalues --- 0.01028 0.01083 0.01159 0.01520 0.01539 Eigenvalues --- 0.01625 0.01656 0.01737 0.01845 0.01983 Eigenvalues --- 0.02020 0.02028 0.02085 0.02093 0.02113 Eigenvalues --- 0.02128 0.02129 0.02132 0.02149 0.02161 Eigenvalues --- 0.02166 0.02170 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02226 0.02294 0.02382 0.02443 Eigenvalues --- 0.02494 0.02971 0.04206 0.04402 0.04624 Eigenvalues --- 0.05092 0.05402 0.05532 0.05560 0.05824 Eigenvalues --- 0.06328 0.07154 0.07872 0.09694 0.12829 Eigenvalues --- 0.15675 0.15969 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16019 0.16053 0.16506 0.17686 Eigenvalues --- 0.18632 0.18990 0.20215 0.22001 0.22140 Eigenvalues --- 0.22286 0.22460 0.23018 0.23200 0.23626 Eigenvalues --- 0.23841 0.24218 0.24505 0.24728 0.24972 Eigenvalues --- 0.24998 0.25002 0.25044 0.25127 0.25154 Eigenvalues --- 0.25703 0.26632 0.28109 0.28284 0.29052 Eigenvalues --- 0.29831 0.31507 0.31976 0.34193 0.34371 Eigenvalues --- 0.34509 0.34691 0.34796 0.34948 0.35182 Eigenvalues --- 0.35346 0.35374 0.35390 0.35443 0.35464 Eigenvalues --- 0.35540 0.35646 0.35800 0.35924 0.36544 Eigenvalues --- 0.36732 0.38039 0.40693 0.41139 0.41853 Eigenvalues --- 0.42340 0.42814 0.44131 0.44768 0.45017 Eigenvalues --- 0.45646 0.46080 0.46295 0.46428 0.46590 Eigenvalues --- 0.47250 0.47491 0.47784 0.49154 0.50570 Eigenvalues --- 0.51609 0.52014 0.53494 0.55764 0.58202 Eigenvalues --- 0.61198 0.63641 1.25519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.51504498D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51114 0.37871 0.13770 -0.00568 -0.02187 Iteration 1 RMS(Cart)= 0.00093485 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31675 0.00000 0.00002 -0.00008 -0.00006 3.31669 R2 3.26507 -0.00001 -0.00005 0.00005 -0.00001 3.26506 R3 2.58022 -0.00002 -0.00003 0.00003 0.00000 2.58022 R4 2.55129 0.00000 0.00015 -0.00017 -0.00002 2.55126 R5 2.66653 0.00003 0.00017 -0.00020 -0.00003 2.66651 R6 1.84565 -0.00019 -0.00014 -0.00002 -0.00015 1.84550 R7 2.57271 -0.00001 -0.00003 0.00001 -0.00003 2.57269 R8 2.55611 0.00002 -0.00007 0.00010 0.00004 2.55615 R9 2.74331 0.00006 0.00013 -0.00006 0.00007 2.74337 R10 2.50342 -0.00001 0.00001 -0.00002 0.00000 2.50341 R11 2.57688 0.00004 0.00003 0.00000 0.00003 2.57691 R12 2.50087 -0.00001 0.00007 -0.00010 -0.00002 2.50084 R13 2.46595 0.00003 -0.00001 0.00006 0.00005 2.46600 R14 2.61936 0.00001 0.00001 0.00000 0.00001 2.61936 R15 2.19915 0.00004 0.00002 -0.00001 0.00001 2.19916 R16 2.04348 -0.00004 -0.00003 -0.00002 -0.00005 2.04343 R17 2.04225 -0.00005 -0.00004 -0.00002 -0.00007 2.04219 R18 2.95445 -0.00001 -0.00004 0.00003 0.00000 2.95445 R19 2.06171 -0.00004 -0.00004 -0.00003 -0.00007 2.06165 R20 2.06064 -0.00004 -0.00005 -0.00001 -0.00005 2.06058 R21 2.97985 0.00002 -0.00005 0.00012 0.00006 2.97992 R22 2.89488 0.00004 0.00004 0.00001 0.00006 2.89494 R23 2.91580 -0.00002 0.00000 -0.00004 -0.00004 2.91576 R24 2.85482 -0.00003 -0.00001 -0.00005 -0.00006 2.85476 R25 2.06549 -0.00005 -0.00003 -0.00005 -0.00008 2.06541 R26 2.06362 -0.00005 -0.00002 -0.00005 -0.00007 2.06355 R27 2.06617 -0.00006 -0.00005 -0.00004 -0.00009 2.06608 R28 2.06442 -0.00005 -0.00007 0.00000 -0.00007 2.06435 R29 2.59479 0.00000 0.00001 -0.00001 0.00000 2.59479 R30 2.04045 -0.00004 -0.00003 -0.00002 -0.00005 2.04040 R31 2.78535 0.00001 0.00002 -0.00001 0.00001 2.78536 R32 2.70755 -0.00004 0.00000 -0.00005 -0.00005 2.70750 R33 2.65732 0.00002 0.00001 0.00001 0.00002 2.65734 R34 2.65582 0.00005 -0.00001 0.00006 0.00006 2.65588 R35 2.62269 -0.00003 0.00003 -0.00007 -0.00004 2.62265 R36 2.05006 -0.00004 -0.00004 -0.00002 -0.00006 2.05001 R37 2.65648 0.00003 -0.00001 0.00005 0.00004 2.65652 R38 2.04932 -0.00003 -0.00004 0.00000 -0.00004 2.04928 R39 2.65437 0.00002 0.00000 0.00003 0.00002 2.65439 R40 2.62501 -0.00003 0.00003 -0.00008 -0.00005 2.62496 R41 2.04943 -0.00003 -0.00004 0.00001 -0.00003 2.04939 R42 2.04734 -0.00003 -0.00003 -0.00002 -0.00004 2.04730 R43 2.64445 -0.00001 0.00001 -0.00003 -0.00003 2.64443 R44 2.64410 0.00001 0.00000 0.00002 0.00002 2.64412 R45 2.62565 0.00000 -0.00003 0.00004 0.00000 2.62565 R46 2.04419 -0.00002 -0.00002 0.00000 -0.00002 2.04417 R47 2.62504 0.00002 -0.00003 0.00005 0.00002 2.62506 R48 2.63519 -0.00004 0.00001 -0.00006 -0.00005 2.63514 R49 2.04816 -0.00003 -0.00003 -0.00001 -0.00004 2.04812 R50 2.62275 0.00000 0.00001 -0.00002 0.00000 2.62274 R51 2.04877 -0.00003 -0.00003 -0.00002 -0.00005 2.04873 A1 1.55808 0.00000 -0.00006 0.00009 0.00003 1.55811 A2 1.86699 0.00001 0.00018 -0.00021 -0.00003 1.86696 A3 1.90939 0.00002 0.00009 -0.00005 0.00004 1.90943 A4 2.10652 -0.00004 -0.00006 0.00004 -0.00002 2.10651 A5 2.26694 0.00001 -0.00004 0.00002 -0.00002 2.26692 A6 1.78573 -0.00003 -0.00014 0.00007 -0.00006 1.78566 A7 1.78612 -0.00003 -0.00015 0.00011 -0.00004 1.78608 A8 1.96653 -0.00003 -0.00001 -0.00005 -0.00006 1.96647 A9 2.01274 0.00004 0.00016 -0.00009 0.00007 2.01281 A10 2.12127 -0.00003 -0.00009 0.00003 -0.00006 2.12121 A11 2.14914 -0.00001 -0.00007 0.00006 -0.00001 2.14913 A12 1.93079 0.00000 0.00003 -0.00004 0.00000 1.93078 A13 2.14590 -0.00001 -0.00002 -0.00001 -0.00002 2.14587 A14 2.20647 0.00001 -0.00002 0.00005 0.00003 2.20650 A15 1.97681 0.00002 0.00011 -0.00006 0.00006 1.97687 A16 1.89848 0.00002 -0.00003 0.00017 0.00014 1.89862 A17 1.85356 0.00000 -0.00009 0.00013 0.00003 1.85360 A18 1.92301 -0.00002 0.00001 -0.00004 -0.00004 1.92297 A19 1.91257 -0.00001 -0.00011 0.00001 -0.00010 1.91247 A20 1.89682 0.00000 0.00011 -0.00021 -0.00010 1.89671 A21 1.92000 -0.00001 -0.00016 0.00008 -0.00008 1.91991 A22 1.92333 -0.00003 0.00010 -0.00026 -0.00016 1.92317 A23 1.86706 0.00003 0.00017 -0.00010 0.00007 1.86712 A24 1.90831 0.00001 -0.00015 0.00021 0.00005 1.90837 A25 1.91651 -0.00002 0.00004 0.00000 0.00005 1.91656 A26 1.92839 0.00001 0.00000 0.00007 0.00007 1.92847 A27 1.94821 0.00000 0.00012 -0.00017 -0.00005 1.94816 A28 1.93587 -0.00005 0.00000 -0.00023 -0.00023 1.93564 A29 1.88096 0.00003 -0.00005 0.00022 0.00017 1.88113 A30 1.91075 0.00004 -0.00005 0.00015 0.00010 1.91085 A31 1.89887 -0.00001 0.00006 -0.00005 0.00001 1.89888 A32 1.88763 0.00000 -0.00008 0.00009 0.00000 1.88763 A33 1.92404 0.00001 0.00002 0.00001 0.00003 1.92407 A34 1.92634 -0.00001 -0.00002 -0.00002 -0.00003 1.92630 A35 1.93168 0.00000 -0.00003 0.00005 0.00001 1.93170 A36 1.89679 0.00000 0.00001 -0.00001 0.00001 1.89679 A37 1.89489 0.00000 0.00003 -0.00002 0.00000 1.89490 A38 1.88919 0.00000 -0.00001 0.00000 -0.00002 1.88917 A39 1.97958 0.00001 0.00004 -0.00003 0.00002 1.97960 A40 2.13550 0.00002 -0.00015 0.00031 0.00016 2.13566 A41 2.16778 -0.00003 0.00010 -0.00027 -0.00017 2.16761 A42 1.93164 0.00000 0.00009 -0.00013 -0.00004 1.93159 A43 2.10546 0.00000 -0.00011 0.00014 0.00003 2.10549 A44 2.24581 0.00000 0.00002 -0.00001 0.00001 2.24582 A45 1.98887 0.00001 -0.00006 0.00012 0.00005 1.98892 A46 2.08746 0.00001 0.00005 -0.00005 0.00000 2.08746 A47 2.20676 -0.00002 0.00002 -0.00007 -0.00005 2.20670 A48 2.11644 -0.00002 -0.00005 0.00002 -0.00003 2.11642 A49 2.09596 0.00000 0.00006 -0.00008 -0.00002 2.09594 A50 2.07078 0.00001 -0.00001 0.00006 0.00005 2.07082 A51 2.11080 -0.00001 0.00000 -0.00004 -0.00003 2.11077 A52 2.09685 0.00001 0.00002 0.00001 0.00003 2.09688 A53 2.07538 0.00000 -0.00002 0.00003 0.00000 2.07538 A54 2.09310 -0.00001 -0.00002 -0.00001 -0.00003 2.09307 A55 2.09994 -0.00001 -0.00001 -0.00003 -0.00003 2.09991 A56 2.09011 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D27 -3.12113 -0.00001 0.00016 -0.00040 -0.00024 -3.12137 D28 0.01230 -0.00001 -0.00013 0.00006 -0.00008 0.01222 D29 3.13986 0.00000 0.00025 -0.00023 0.00002 3.13988 D30 0.90234 0.00001 -0.00076 0.00065 -0.00011 0.90223 D31 3.01672 -0.00002 -0.00083 0.00051 -0.00032 3.01639 D32 -1.14802 -0.00001 -0.00090 0.00073 -0.00017 -1.14819 D33 3.03321 0.00003 -0.00071 0.00080 0.00009 3.03330 D34 -1.13559 0.00000 -0.00078 0.00065 -0.00013 -1.13572 D35 0.98286 0.00001 -0.00085 0.00087 0.00003 0.98289 D36 -1.16374 0.00001 -0.00064 0.00052 -0.00012 -1.16386 D37 0.95064 -0.00002 -0.00071 0.00037 -0.00034 0.95031 D38 3.06909 -0.00001 -0.00078 0.00060 -0.00018 3.06891 D39 -1.04962 -0.00002 -0.00052 0.00052 -0.00001 -1.04963 D40 1.08628 -0.00001 -0.00050 0.00043 -0.00007 1.08621 D41 -3.13370 -0.00002 -0.00064 0.00054 -0.00010 -3.13380 D42 3.12120 0.00000 -0.00029 0.00046 0.00016 3.12137 D43 -1.02608 0.00001 -0.00028 0.00037 0.00009 -1.02598 D44 1.03712 0.00000 -0.00041 0.00048 0.00007 1.03720 D45 1.00996 0.00001 -0.00025 0.00027 0.00002 1.00998 D46 -3.13732 0.00002 -0.00023 0.00019 -0.00004 -3.13737 D47 -1.07412 0.00001 -0.00037 0.00030 -0.00007 -1.07419 D48 -0.01665 0.00000 0.00028 0.00000 0.00028 -0.01637 D49 3.14055 0.00000 0.00041 -0.00027 0.00014 3.14069 D50 2.06643 0.00000 0.00021 0.00004 0.00024 2.06668 D51 -1.05955 0.00000 0.00034 -0.00024 0.00011 -1.05945 D52 -2.11039 0.00001 0.00005 0.00034 0.00039 -2.11000 D53 1.04681 0.00001 0.00018 0.00007 0.00025 1.04706 D54 1.00553 -0.00002 -0.00036 0.00052 0.00016 1.00569 D55 3.10109 -0.00002 -0.00034 0.00050 0.00016 3.10125 D56 -1.09110 -0.00002 -0.00039 0.00052 0.00013 -1.09097 D57 -1.14471 0.00002 -0.00041 0.00082 0.00041 -1.14431 D58 0.95084 0.00002 -0.00039 0.00080 0.00041 0.95125 D59 3.04184 0.00001 -0.00044 0.00081 0.00038 3.04221 D60 3.07898 0.00001 -0.00031 0.00066 0.00034 3.07932 D61 -1.10865 0.00001 -0.00029 0.00064 0.00035 -1.10831 D62 0.98235 0.00000 -0.00035 0.00065 0.00031 0.98265 D63 2.35562 0.00001 0.00141 -0.00178 -0.00036 2.35525 D64 -0.81520 0.00000 0.00073 -0.00092 -0.00019 -0.81539 D65 -1.77004 0.00000 0.00153 -0.00204 -0.00051 -1.77055 D66 1.34233 -0.00001 0.00085 -0.00119 -0.00034 1.34199 D67 0.29646 0.00001 0.00153 -0.00197 -0.00044 0.29602 D68 -2.87435 0.00000 0.00084 -0.00111 -0.00027 -2.87462 D69 -0.01237 0.00003 0.00067 -0.00047 0.00020 -0.01217 D70 -3.13880 0.00002 0.00026 -0.00017 0.00010 -3.13870 D71 3.10381 0.00001 0.00034 -0.00036 -0.00002 3.10379 D72 -0.02262 -0.00001 -0.00007 -0.00005 -0.00012 -0.02274 D73 2.87759 -0.00001 0.00008 -0.00062 -0.00054 2.87705 D74 -0.26737 -0.00001 0.00016 -0.00068 -0.00053 -0.26790 D75 -0.27995 0.00000 0.00051 -0.00094 -0.00043 -0.28038 D76 2.85828 0.00000 0.00059 -0.00101 -0.00042 2.85786 D77 3.12740 0.00000 0.00010 -0.00012 -0.00002 3.12738 D78 -0.03357 0.00000 0.00015 -0.00016 -0.00001 -0.03358 D79 -0.01088 0.00000 0.00002 -0.00005 -0.00003 -0.01091 D80 3.11134 0.00000 0.00007 -0.00010 -0.00003 3.11132 D81 -3.13037 0.00000 -0.00011 0.00012 0.00001 -3.13036 D82 0.00363 0.00000 -0.00012 0.00006 -0.00006 0.00358 D83 0.00794 0.00000 -0.00003 0.00005 0.00002 0.00797 D84 -3.14124 0.00000 -0.00004 0.00000 -0.00004 -3.14128 D85 0.00603 0.00000 0.00004 0.00002 0.00005 0.00608 D86 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D87 -3.11643 0.00000 -0.00001 0.00006 0.00005 -3.11638 D88 0.01582 0.00000 -0.00005 0.00005 -0.00001 0.01581 D89 3.14080 -0.00001 -0.00015 0.00006 -0.00009 3.14071 D90 0.00190 0.00000 -0.00008 0.00002 -0.00006 0.00184 D91 0.00850 0.00000 -0.00011 0.00007 -0.00004 0.00846 D92 -3.13040 0.00000 -0.00005 0.00004 -0.00001 -3.13041 D93 3.13950 0.00001 0.00014 -0.00007 0.00008 3.13958 D94 0.00069 0.00001 0.00009 -0.00001 0.00009 0.00078 D95 -0.00478 0.00000 0.00008 -0.00003 0.00005 -0.00474 D96 3.13959 0.00000 0.00002 0.00003 0.00005 3.13964 D97 -0.00021 0.00000 -0.00002 -0.00001 -0.00003 -0.00024 D98 -3.13418 0.00000 -0.00001 0.00004 0.00004 -3.13414 D99 3.13859 0.00000 0.00004 -0.00007 -0.00004 3.13855 D100 0.00462 0.00000 0.00005 -0.00002 0.00003 0.00465 D101 -3.12790 0.00000 0.00009 -0.00015 -0.00006 -3.12796 D102 0.01013 0.00000 0.00017 -0.00018 0.00000 0.01012 D103 -0.00104 0.00000 -0.00003 0.00010 0.00007 -0.00097 D104 3.13698 0.00000 0.00005 0.00008 0.00013 3.13711 D105 -0.01232 0.00001 -0.00003 0.00022 0.00019 -0.01212 D106 3.12758 0.00000 -0.00005 0.00009 0.00004 3.12762 D107 -3.13884 0.00001 0.00010 -0.00004 0.00006 -3.13878 D108 0.00106 0.00000 0.00007 -0.00017 -0.00010 0.00096 D109 -3.14091 0.00000 0.00000 0.00000 -0.00001 -3.14092 D110 0.00041 0.00000 -0.00005 0.00004 -0.00001 0.00040 D111 0.00428 0.00000 -0.00008 0.00002 -0.00006 0.00421 D112 -3.13759 0.00000 -0.00013 0.00006 -0.00007 -3.13766 D113 -3.14159 0.00000 0.00004 -0.00008 -0.00004 3.14156 D114 -0.00085 0.00000 -0.00002 0.00001 -0.00001 -0.00086 D115 0.00028 0.00000 0.00008 -0.00012 -0.00003 0.00025 D116 3.14101 0.00000 0.00003 -0.00003 -0.00001 3.14101 D117 -0.00029 0.00000 -0.00004 0.00005 0.00001 -0.00028 D118 -3.14083 0.00000 -0.00007 0.00007 -0.00001 -3.14084 D119 -3.14101 0.00000 0.00002 -0.00003 -0.00002 -3.14103 D120 0.00163 0.00000 -0.00002 -0.00002 -0.00003 0.00160 D121 3.13953 -0.00001 -0.00006 -0.00004 -0.00010 3.13943 D122 -0.00040 0.00000 -0.00004 0.00009 0.00006 -0.00034 D123 -0.00309 -0.00001 -0.00003 -0.00005 -0.00008 -0.00317 D124 3.14017 0.00000 -0.00001 0.00008 0.00007 3.14024 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.003881 0.000006 NO RMS Displacement 0.000935 0.000004 NO Predicted change in Energy=-5.239144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976107 7.972039 6.695153 2 9 0 -2.023113 10.808210 2.782549 3 9 0 2.362511 9.382680 -0.106863 4 8 0 1.104906 8.436672 4.439648 5 7 0 1.124081 11.225750 5.093223 6 7 0 2.124629 10.947365 5.973471 7 7 0 2.720803 12.658605 4.603722 8 7 0 -0.484983 7.371356 6.501031 9 7 0 3.755012 4.179680 12.021596 10 6 0 3.051644 11.831615 5.636268 11 6 0 1.503830 12.244824 4.288886 12 6 0 -0.103050 10.450084 5.096648 13 6 0 -0.046945 9.201361 4.157580 14 6 0 -1.344018 8.329936 4.369352 15 6 0 -1.356574 7.095034 3.444383 16 6 0 -1.464588 7.883509 5.807511 17 6 0 -2.188519 7.269295 8.063047 18 6 0 -0.866337 7.022142 7.787076 19 6 0 2.976797 4.665029 11.305268 20 6 0 0.122671 6.426478 8.703359 21 6 0 -0.118172 6.348636 10.086596 22 6 0 0.810518 5.771244 10.941154 23 6 0 2.014961 5.260906 10.426309 24 6 0 2.270490 5.341702 9.047467 25 6 0 1.332733 5.918479 8.200439 26 6 0 0.062821 9.653810 2.698105 27 6 0 1.178326 9.305720 1.928223 28 6 0 1.274530 9.735490 0.610432 29 6 0 0.295058 10.512511 0.005018 30 6 0 -0.822250 10.868127 0.759780 31 6 0 -0.915347 10.437196 2.075792 32 1 0 3.997243 11.886548 6.157912 33 1 0 0.870794 12.646642 3.510635 34 1 0 0.966909 8.025660 5.314727 35 1 0 -2.208613 8.955530 4.133367 36 1 0 -2.739031 7.061938 8.968454 37 1 0 -1.031562 6.758483 10.504411 38 1 0 0.615765 5.719301 12.006690 39 1 0 3.199801 4.950282 8.648349 40 1 0 1.529082 5.973392 7.136412 41 1 0 1.964320 8.704563 2.365217 42 1 0 0.407879 10.828042 -1.025697 43 1 0 -1.620147 11.472237 0.342923 44 1 0 -0.930475 11.100372 4.809027 45 1 0 -0.255361 10.126114 6.126621 46 1 0 -0.467592 6.484791 3.616829 47 1 0 -2.242999 6.484585 3.636616 48 1 0 -1.371696 7.399045 2.395240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925499 0.000000 3 F 8.761174 5.441923 0.000000 4 O 4.685921 4.260830 4.811160 0.000000 5 N 5.473971 3.926625 5.654336 2.864697 0.000000 6 N 5.949025 5.234989 6.282936 3.113845 1.361408 7 N 7.667645 5.407899 5.748884 4.523579 2.200502 8 N 2.569864 5.291967 7.471138 2.812818 4.407648 9 N 9.384079 12.754769 13.270636 9.090158 10.226009 10 C 7.235423 5.911364 6.281380 4.092350 2.092241 11 C 6.642037 4.095392 5.315243 3.831957 1.352657 12 C 4.117084 3.028193 5.856182 2.438162 1.451730 13 C 4.065772 2.894462 4.901410 1.411054 2.518905 14 C 2.863766 3.020091 5.906194 2.452257 3.873143 15 C 3.736245 3.830140 5.628167 2.974799 5.092655 16 C 1.755118 4.244552 7.202362 2.962994 4.287422 17 C 1.727795 6.358847 9.587789 5.033730 5.953714 18 C 2.558462 6.381044 8.849399 4.134243 5.374842 19 C 8.223536 11.635055 12.364074 8.053943 9.223076 20 C 4.003008 7.672024 9.559081 4.815069 6.088425 21 C 4.722829 8.767309 10.920889 6.143601 7.089655 22 C 6.100045 9.998166 11.726459 7.032834 8.003015 23 C 6.795773 10.271596 11.316250 6.837675 8.050766 24 C 6.322882 9.357721 10.006984 5.671809 7.181387 25 C 5.004907 8.032727 9.059382 4.531749 6.153491 26 C 5.295265 2.385559 3.637297 2.366503 3.055136 27 C 6.462325 3.638208 2.355800 2.658550 3.702254 28 C 7.628991 4.091853 1.350070 4.047048 4.726407 29 C 7.868446 3.629880 2.358686 4.962954 5.204404 30 C 6.946589 2.353138 3.619437 4.813246 4.763909 31 C 5.626920 1.365394 4.076805 3.697477 3.726389 32 H 8.014963 6.985741 6.941838 4.818682 3.134530 33 H 6.840448 3.504945 5.095582 4.317607 2.141886 34 H 4.178017 4.805698 5.760456 0.976595 3.211595 35 H 2.849395 2.300335 6.249574 3.367853 4.145126 36 H 2.460160 7.267222 10.666440 6.097198 6.875927 37 H 4.445719 8.775569 11.445754 6.645462 7.340587 38 H 6.796234 10.860269 12.775353 8.055029 8.852988 39 H 7.147575 9.798049 9.848906 5.852919 7.505267 40 H 4.948335 7.412805 8.048782 3.676984 5.650302 41 H 6.610050 4.527595 2.594143 2.261332 3.808465 42 H 8.900542 4.518058 2.598829 6.006205 6.173517 43 H 7.378403 2.560290 4.519969 5.781325 5.491529 44 H 4.186712 2.320739 6.161184 3.372613 2.077904 45 H 3.516494 3.843569 6.801638 2.747803 2.044498 46 H 4.240358 4.669863 5.502102 2.638109 5.214389 47 H 3.479169 4.412654 6.604795 3.957774 5.994796 48 H 4.625118 3.492385 4.913210 3.374883 5.305817 6 7 8 9 10 6 N 0.000000 7 N 2.271558 0.000000 8 N 4.458277 6.467755 0.000000 9 N 9.221688 11.313117 7.657741 0.000000 10 C 1.324749 1.363642 5.757556 9.990959 0.000000 11 C 2.215089 1.323390 5.709611 11.397771 2.093301 12 C 2.445131 3.618659 3.405397 10.107300 3.485960 13 C 3.325917 4.451068 3.005422 10.075461 4.325044 14 C 4.632024 5.942649 2.490156 10.088686 5.760962 15 C 5.775424 6.994455 3.190474 10.401739 6.831687 16 C 4.721995 6.462828 1.304951 8.920618 6.001101 17 C 6.041339 8.069265 2.313514 7.780835 7.359574 18 C 5.257606 7.400745 1.386107 6.882414 6.565636 19 C 8.283840 10.434247 6.510670 1.163747 9.138004 20 C 5.647880 7.899160 2.472304 5.408576 6.870330 21 C 6.564775 8.828216 3.746570 4.842535 7.740557 22 C 7.293627 9.552381 4.894219 3.517168 8.360177 23 C 7.223269 9.440693 5.109944 2.596491 8.197160 24 C 6.394856 8.572440 4.265731 3.521299 7.373293 25 C 5.556634 7.764819 2.881480 4.846865 6.670443 26 C 4.080730 4.441288 4.468997 11.424791 4.723209 27 C 4.467047 4.558439 5.236309 11.609986 4.862002 28 C 5.563586 5.155839 6.586666 12.931917 5.728080 29 C 6.257704 5.624770 7.257652 14.016925 6.407010 30 C 5.989403 5.525842 6.730760 13.874984 6.302023 31 C 4.969268 4.954460 5.400679 12.644674 5.509847 32 H 2.103038 2.154270 6.371424 9.686964 1.081337 33 H 3.244257 2.148840 6.213634 12.346847 3.152569 34 H 3.211015 5.004584 1.985804 8.218709 4.351414 35 H 5.111788 6.183296 3.329616 10.981700 6.180686 36 H 6.908087 8.954516 3.356285 7.733155 8.208849 37 H 6.930923 9.149307 4.086736 5.644765 8.130686 38 H 8.124596 10.362870 5.852624 3.496503 9.158393 39 H 6.654020 8.718182 4.904101 3.504409 7.513144 40 H 5.142715 7.247538 2.532680 5.660140 6.235977 41 H 4.251512 4.606259 4.988134 10.813270 4.654085 42 H 7.207622 6.355387 8.330518 15.021181 7.237295 43 H 6.782470 6.197235 7.485193 14.780566 7.069249 44 H 3.273072 3.975182 4.119090 11.039516 4.132350 45 H 2.522353 4.194078 2.789552 9.284067 3.753061 46 H 5.673441 7.018248 3.017436 9.684215 6.712055 47 H 6.667344 7.980799 3.475897 10.563930 7.786051 48 H 6.133401 7.020607 4.200542 11.371640 7.051091 11 12 13 14 15 11 C 0.000000 12 C 2.540795 0.000000 13 C 3.418305 1.563428 0.000000 14 C 4.841803 2.562028 1.576905 0.000000 15 C 5.951087 3.944320 2.580774 1.542955 0.000000 16 C 5.489881 2.991056 2.543368 1.510674 2.493538 17 C 7.254904 4.823497 4.855090 3.934657 4.696227 18 C 6.717993 4.424001 4.312034 3.690439 4.370884 19 C 10.433242 9.027695 8.989481 8.955888 9.299277 20 C 7.432922 5.408208 5.328495 4.955598 5.503813 21 C 8.426706 6.459232 6.579996 6.173746 6.797775 22 C 9.308093 7.542175 7.649695 7.374112 7.915193 23 C 9.311516 7.734263 7.686066 7.575514 7.967343 24 C 8.419321 6.880278 6.646689 6.624121 6.901037 25 C 7.439904 5.677185 5.387535 5.259026 5.588982 26 C 3.364587 2.532701 1.531935 2.554389 3.019760 27 C 3.783783 3.604221 2.546018 3.643279 3.689390 28 C 4.458740 4.747052 3.822806 4.791853 4.682520 29 C 4.776354 5.107552 4.368049 5.147584 5.122136 30 C 4.445282 4.415930 3.863192 4.443385 4.661420 31 C 3.744025 3.128189 2.572013 3.143998 3.638375 32 H 3.136675 4.472373 5.250430 6.661645 7.680183 33 H 1.080679 2.879007 3.623637 4.927143 5.982133 34 H 4.375155 2.658985 1.936275 2.515294 3.124552 35 H 4.962447 2.755902 2.175736 1.092968 2.159193 36 H 8.170835 5.780900 5.913457 4.970475 5.694527 37 H 8.669539 6.613164 6.871637 6.340824 7.075513 38 H 10.145719 8.405098 8.612343 8.305727 8.893585 39 H 8.665540 7.332887 6.984271 7.097759 7.241669 40 H 6.887664 5.183171 4.666593 4.632994 4.818316 41 H 4.055367 3.844682 2.739445 3.886130 3.844935 42 H 5.608313 6.155243 5.451543 6.198083 6.085250 43 H 5.091831 5.093553 4.709930 5.114922 5.371074 44 H 2.739737 1.090978 2.193457 2.835427 4.252829 45 H 3.310734 1.090412 2.185345 2.738508 4.194582 46 H 6.125042 4.248094 2.801626 2.176919 1.091982 47 H 6.902503 4.736693 3.531987 2.179539 1.093321 48 H 5.944419 4.268010 2.847657 2.182761 1.092407 16 17 18 19 20 16 C 0.000000 17 C 2.447198 0.000000 18 C 2.240208 1.373102 0.000000 19 C 7.765941 6.631342 5.718684 0.000000 20 C 3.609469 2.542035 1.473950 4.244840 0.000000 21 C 4.741228 3.037878 2.510210 3.728073 1.406204 22 C 5.999339 4.418357 3.784812 2.459483 2.431089 23 C 6.349693 5.223780 4.285952 1.432748 2.812094 24 C 5.559578 4.956557 3.775202 2.460573 2.430695 25 C 4.172822 3.773962 2.494965 3.730154 1.405432 26 C 3.890417 6.287849 5.804018 10.366409 6.817795 27 C 4.904748 7.288260 6.612225 10.616001 7.436861 28 C 6.159726 8.579994 7.965537 11.957709 8.818832 29 C 6.608853 9.034293 8.607668 13.003093 9.611791 30 C 5.899164 8.255665 8.011020 12.810875 9.149950 31 C 4.555075 6.892299 6.654604 11.560706 7.815881 32 H 6.780760 7.950612 7.069019 8.926753 7.162679 33 H 5.780752 7.681128 7.276027 11.353313 8.137230 34 H 2.484998 4.252302 3.237336 7.156820 3.840956 35 H 2.122631 4.276234 4.346180 9.835296 5.719774 36 H 3.505816 1.079733 2.214548 6.623939 2.943370 37 H 4.849130 2.749497 2.735092 4.592480 2.164780 38 H 6.887778 5.081221 4.658236 2.679171 3.413977 39 H 6.199250 5.895286 4.644123 2.681478 3.413343 40 H 3.791646 4.044573 2.694674 4.602940 2.153741 41 H 4.927568 7.195230 6.343478 9.862427 6.982362 42 H 7.672623 10.100061 9.683670 14.022653 10.682212 43 H 6.539486 8.808409 8.705572 13.698284 9.919374 44 H 3.410346 5.181552 5.050233 9.943921 6.174158 45 H 2.567750 3.955788 3.572820 8.190768 4.524356 46 H 2.783792 4.831758 4.223589 8.619017 5.120996 47 H 2.697350 4.495779 4.405733 9.453321 5.592107 48 H 3.447742 5.727833 5.428567 10.284593 6.555257 21 22 23 24 25 21 C 0.000000 22 C 1.387846 0.000000 23 C 2.418433 1.405772 0.000000 24 C 2.792743 2.429419 1.404645 0.000000 25 C 2.418211 2.793905 2.419160 1.389071 0.000000 26 C 8.096094 9.142277 9.101296 7.986393 6.770602 27 C 8.774070 9.688175 9.448700 8.221307 7.130073 28 C 10.159138 11.074943 10.813028 9.564563 8.495950 29 C 10.915441 11.930817 11.795793 10.602146 9.452346 30 C 10.388024 11.502371 11.529635 10.430349 9.192735 31 C 9.029109 10.165843 10.252406 9.204231 7.936244 32 H 7.939753 8.392351 8.126979 7.359770 6.847582 33 H 9.158942 10.123604 10.182572 9.272422 8.214368 34 H 5.173059 6.063294 5.905129 4.778734 3.591848 35 H 6.826916 8.099432 8.431485 7.567728 6.189175 36 H 2.937337 4.261072 5.288620 5.297241 4.298442 37 H 1.084817 2.135099 3.395607 3.877307 3.406433 38 H 2.149764 1.084432 2.159973 3.411407 3.878306 39 H 3.877228 3.411687 2.159045 1.084493 2.150343 40 H 3.399682 3.877275 3.401049 2.144959 1.083384 41 H 8.337077 9.136866 8.765987 7.486991 6.496998 42 H 11.992701 12.997648 12.834491 11.620581 10.491938 43 H 11.110643 12.277294 12.388273 11.335325 10.065003 44 H 7.147837 8.308649 8.621416 7.834082 6.593618 45 H 5.474447 6.578808 6.878367 6.148322 4.952470 46 H 6.480626 7.469167 7.350508 6.188342 4.956951 47 H 6.792321 7.949157 8.107252 7.138283 5.825360 48 H 7.863310 8.969083 8.974361 7.858137 6.573154 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415220 1.389435 0.000000 29 C 2.836199 2.436233 1.389120 0.000000 30 C 2.452555 2.794402 2.387814 1.394455 0.000000 31 C 1.399207 2.384425 2.726762 2.399762 1.387897 32 H 5.695179 5.700635 6.543299 7.311106 7.307840 33 H 3.204695 3.709496 4.129042 4.144314 3.687372 34 H 3.211691 3.626522 5.014832 5.901596 5.659351 35 H 2.776146 4.056679 5.015146 5.073049 4.118389 36 H 7.340671 8.363318 9.649512 10.072504 9.248971 37 H 8.397559 9.215368 10.586380 11.228976 10.577846 38 H 10.121060 10.712346 12.101175 12.927407 12.452763 39 H 8.207875 8.259315 9.550549 10.680969 10.650226 40 H 5.949283 6.192953 7.537015 8.543021 8.375479 41 H 2.151181 1.081730 2.148928 3.409642 3.876005 42 H 3.919769 3.411261 2.149808 1.083818 2.168583 43 H 3.418471 3.877941 3.386297 2.168701 1.084139 44 H 2.745027 3.995854 4.934891 4.992596 4.057346 45 H 3.475491 4.511657 5.737726 6.158433 5.447471 46 H 3.341866 3.676694 4.758198 5.463456 5.244250 47 H 4.030087 4.752145 5.665614 5.987857 5.432326 48 H 2.689523 3.218094 3.955632 4.264376 3.874423 31 32 33 34 35 31 C 0.000000 32 H 6.549647 0.000000 33 H 3.182880 4.166594 0.000000 34 H 4.455232 4.979995 4.961599 0.000000 35 H 2.846311 7.155579 4.847149 3.513432 0.000000 36 H 7.888408 8.749480 8.602764 5.292681 5.219684 37 H 9.197177 8.395117 9.338216 5.703721 6.841247 38 H 11.100702 9.147542 10.965220 7.086957 8.968807 39 H 9.499430 7.412826 9.542240 5.055373 8.104198 40 H 7.177093 6.481875 7.623115 2.801139 5.646396 41 H 3.373169 5.351855 4.248267 3.186746 4.539021 42 H 3.394543 8.099890 4.909165 6.954628 6.080154 43 H 2.137963 8.095729 4.197429 6.579558 4.587763 44 H 2.812580 5.169136 2.705798 3.648240 2.586601 45 H 4.116014 4.602690 3.803245 2.562230 3.026305 46 H 4.265769 7.454585 6.306423 2.704612 3.066352 47 H 4.452187 8.630109 6.905254 3.936303 2.520618 48 H 3.088797 7.944867 5.814649 3.792773 2.478742 36 37 38 39 40 36 H 0.000000 37 H 2.316613 0.000000 38 H 4.721039 2.459762 0.000000 39 H 6.311203 4.961754 4.306634 0.000000 40 H 4.770545 4.303101 4.961685 2.474674 0.000000 41 H 8.271787 8.888702 10.182750 7.422855 5.514801 42 H 11.134166 12.311649 13.999485 11.658905 9.562675 43 H 9.752047 11.217029 13.196174 11.608096 9.290125 44 H 6.072945 7.162375 9.118834 8.344051 6.144271 45 H 4.861461 5.577497 7.399599 6.714648 4.631309 46 H 5.842296 6.916051 8.494081 6.412541 4.078688 47 H 5.385897 6.979198 8.877856 7.556165 5.170927 48 H 6.722380 8.141540 9.957486 8.123817 5.738093 41 42 43 44 45 41 H 0.000000 42 H 4.293015 0.000000 43 H 4.959647 2.530020 0.000000 44 H 4.482404 5.992442 4.534315 0.000000 45 H 4.593033 7.217219 6.093098 1.772290 0.000000 46 H 3.522515 6.417424 6.076303 4.789487 4.427565 47 H 4.924053 6.901445 6.009412 4.939915 4.838550 48 H 3.582497 5.160206 4.567781 4.440819 4.754610 46 47 48 46 H 0.000000 47 H 1.775518 0.000000 48 H 1.773569 1.770995 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): 0.2277329 0.0713107 0.0647474 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 3103.3702086876 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000437 0.000065 -0.000025 Rot= 1.000000 -0.000003 0.000012 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3298 3037. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3431 3317. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254474 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 -0.000008531 -0.000046840 -0.000013904 2 9 0.000015943 -0.000008313 0.000007228 3 9 0.000009255 -0.000002431 -0.000001723 4 8 0.000003668 -0.000050609 0.000120931 5 7 0.000019730 0.000022628 -0.000018336 6 7 -0.000001069 -0.000002122 0.000020020 7 7 0.000006345 0.000031045 -0.000012886 8 7 0.000007802 -0.000027686 0.000007794 9 7 0.000055511 -0.000012552 -0.000026072 10 6 0.000004615 -0.000026397 0.000013008 11 6 -0.000003771 0.000008798 -0.000020128 12 6 -0.000018827 -0.000003451 0.000014096 13 6 0.000010454 0.000005973 -0.000015275 14 6 -0.000039828 -0.000013521 -0.000016617 15 6 0.000004482 -0.000016445 -0.000014601 16 6 -0.000014101 0.000066447 0.000008967 17 6 0.000000088 0.000033842 0.000019723 18 6 -0.000008720 -0.000018952 -0.000012164 19 6 -0.000109167 0.000022259 0.000063575 20 6 -0.000004448 -0.000006124 0.000002548 21 6 -0.000018088 0.000012394 0.000012377 22 6 -0.000001698 -0.000007160 0.000047332 23 6 0.000039085 -0.000004161 -0.000053187 24 6 0.000021437 -0.000005704 -0.000017383 25 6 0.000019048 -0.000006971 -0.000018567 26 6 -0.000019235 0.000017804 -0.000005239 27 6 0.000005041 0.000006605 -0.000003367 28 6 0.000001914 0.000001198 0.000009050 29 6 -0.000019643 0.000008813 -0.000005464 30 6 -0.000001613 0.000009996 -0.000020226 31 6 -0.000001612 -0.000002950 0.000005633 32 1 -0.000014816 -0.000002372 -0.000006447 33 1 0.000004697 -0.000011483 0.000022222 34 1 0.000029835 0.000031767 -0.000085061 35 1 0.000009283 -0.000015972 0.000011658 36 1 0.000011022 0.000006718 -0.000015699 37 1 0.000018634 -0.000010170 -0.000006201 38 1 -0.000000945 0.000002068 -0.000018588 39 1 -0.000015546 0.000006874 0.000001510 40 1 -0.000003770 -0.000003952 0.000015725 41 1 -0.000007738 0.000001106 -0.000006672 42 1 -0.000002179 -0.000002144 0.000012021 43 1 0.000014320 -0.000008097 0.000005616 44 1 0.000006980 -0.000018896 -0.000000026 45 1 -0.000001956 0.000008010 -0.000023729 46 1 -0.000021598 0.000013921 -0.000006847 47 1 0.000021933 0.000022070 -0.000006364 48 1 -0.000002223 -0.000004863 0.000029742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120931 RMS 0.000024054 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 0.000122981 RMS 0.000014501 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= -3.33D-07 DEPred=-5.24D-07 R= 6.37D-01 Trust test= 6.37D-01 RLast= 4.79D-03 DXMaxT set to 1.69D-01 ITU= 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00222 0.00251 0.00313 0.00761 0.00908 Eigenvalues --- 0.01018 0.01069 0.01195 0.01501 0.01544 Eigenvalues --- 0.01637 0.01737 0.01819 0.01858 0.02009 Eigenvalues --- 0.02021 0.02085 0.02092 0.02111 0.02126 Eigenvalues --- 0.02129 0.02130 0.02139 0.02161 0.02162 Eigenvalues --- 0.02168 0.02188 0.02194 0.02206 0.02218 Eigenvalues --- 0.02226 0.02289 0.02374 0.02439 0.02476 Eigenvalues --- 0.02880 0.03254 0.04274 0.04425 0.05086 Eigenvalues --- 0.05333 0.05526 0.05560 0.05820 0.06248 Eigenvalues --- 0.07117 0.07195 0.08062 0.09661 0.12804 Eigenvalues --- 0.15653 0.15968 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16028 0.16050 0.16740 0.17273 Eigenvalues --- 0.18557 0.18901 0.20176 0.21988 0.22111 Eigenvalues --- 0.22292 0.22554 0.23000 0.23165 0.23639 Eigenvalues --- 0.23859 0.24232 0.24437 0.24634 0.24998 Eigenvalues --- 0.24999 0.25002 0.25046 0.25136 0.25421 Eigenvalues --- 0.26453 0.26846 0.28151 0.28454 0.29112 Eigenvalues --- 0.29816 0.31842 0.32054 0.34236 0.34388 Eigenvalues --- 0.34498 0.34543 0.34693 0.34857 0.35177 Eigenvalues --- 0.35342 0.35384 0.35399 0.35445 0.35485 Eigenvalues --- 0.35495 0.35627 0.35787 0.35867 0.35970 Eigenvalues --- 0.37140 0.38051 0.40621 0.41154 0.41856 Eigenvalues --- 0.42319 0.42773 0.44555 0.44776 0.44843 Eigenvalues --- 0.45686 0.46084 0.46253 0.46426 0.46669 Eigenvalues --- 0.47203 0.47460 0.47730 0.49074 0.50579 Eigenvalues --- 0.51758 0.52268 0.53084 0.53968 0.58305 Eigenvalues --- 0.61392 0.63485 1.25560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.29191133D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54022 0.24260 0.15142 0.06002 0.00574 Iteration 1 RMS(Cart)= 0.00084353 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31669 -0.00001 0.00004 -0.00009 -0.00005 3.31664 R2 3.26506 -0.00001 -0.00003 0.00003 0.00000 3.26506 R3 2.58022 -0.00001 -0.00002 0.00002 0.00000 2.58022 R4 2.55126 0.00001 0.00009 -0.00013 -0.00004 2.55123 R5 2.66651 0.00004 0.00009 -0.00009 0.00001 2.66651 R6 1.84550 -0.00009 -0.00003 -0.00011 -0.00014 1.84536 R7 2.57269 0.00000 0.00000 -0.00002 -0.00002 2.57267 R8 2.55615 0.00000 -0.00006 0.00010 0.00004 2.55619 R9 2.74337 0.00002 0.00005 -0.00001 0.00004 2.74341 R10 2.50341 -0.00001 0.00001 -0.00002 -0.00001 2.50340 R11 2.57691 0.00003 0.00001 0.00003 0.00003 2.57694 R12 2.50084 0.00001 0.00006 -0.00009 -0.00003 2.50081 R13 2.46600 0.00002 -0.00003 0.00007 0.00005 2.46605 R14 2.61936 0.00000 0.00001 -0.00001 0.00000 2.61936 R15 2.19916 0.00003 0.00001 0.00001 0.00001 2.19918 R16 2.04343 -0.00002 0.00000 -0.00005 -0.00004 2.04339 R17 2.04219 -0.00002 0.00000 -0.00005 -0.00006 2.04213 R18 2.95445 -0.00001 -0.00001 0.00000 -0.00001 2.95444 R19 2.06165 -0.00002 0.00000 -0.00005 -0.00005 2.06160 R20 2.06058 -0.00002 -0.00001 -0.00004 -0.00005 2.06053 R21 2.97992 0.00004 -0.00004 0.00014 0.00010 2.98002 R22 2.89494 0.00001 -0.00001 0.00006 0.00005 2.89499 R23 2.91576 -0.00001 0.00001 -0.00006 -0.00004 2.91572 R24 2.85476 0.00000 0.00003 -0.00008 -0.00004 2.85472 R25 2.06541 -0.00002 0.00001 -0.00007 -0.00006 2.06535 R26 2.06355 -0.00003 0.00001 -0.00008 -0.00007 2.06348 R27 2.06608 -0.00003 0.00000 -0.00008 -0.00008 2.06600 R28 2.06435 -0.00003 -0.00002 -0.00005 -0.00006 2.06429 R29 2.59479 0.00000 0.00000 0.00000 0.00000 2.59479 R30 2.04040 -0.00002 0.00000 -0.00005 -0.00005 2.04035 R31 2.78536 0.00001 0.00000 0.00001 0.00002 2.78538 R32 2.70750 -0.00002 0.00001 -0.00006 -0.00004 2.70746 R33 2.65734 0.00001 0.00000 0.00002 0.00002 2.65736 R34 2.65588 0.00002 -0.00002 0.00007 0.00005 2.65593 R35 2.62265 0.00000 0.00003 -0.00006 -0.00003 2.62262 R36 2.05001 -0.00002 -0.00001 -0.00004 -0.00005 2.04996 R37 2.65652 0.00000 -0.00002 0.00004 0.00003 2.65655 R38 2.04928 -0.00002 -0.00001 -0.00003 -0.00004 2.04924 R39 2.65439 0.00001 -0.00001 0.00003 0.00003 2.65442 R40 2.62496 -0.00001 0.00003 -0.00006 -0.00003 2.62493 R41 2.04939 -0.00002 -0.00001 -0.00002 -0.00003 2.04936 R42 2.04730 -0.00002 0.00000 -0.00004 -0.00004 2.04726 R43 2.64443 0.00000 0.00001 -0.00003 -0.00001 2.64441 R44 2.64412 -0.00002 -0.00001 0.00000 0.00000 2.64411 R45 2.62565 0.00000 -0.00002 0.00002 0.00001 2.62566 R46 2.04417 -0.00001 0.00000 -0.00001 -0.00002 2.04416 R47 2.62506 0.00001 -0.00002 0.00005 0.00003 2.62508 R48 2.63514 -0.00002 0.00002 -0.00007 -0.00005 2.63509 R49 2.04812 -0.00001 0.00000 -0.00003 -0.00003 2.04809 R50 2.62274 0.00001 0.00001 -0.00001 0.00000 2.62275 R51 2.04873 -0.00002 0.00000 -0.00004 -0.00004 2.04868 A1 1.55811 0.00000 -0.00003 0.00004 0.00001 1.55813 A2 1.86696 0.00003 0.00007 0.00001 0.00008 1.86703 A3 1.90943 0.00001 0.00003 0.00000 0.00003 1.90946 A4 2.10651 -0.00002 -0.00002 -0.00002 -0.00004 2.10647 A5 2.26692 0.00001 -0.00001 0.00003 0.00002 2.26694 A6 1.78566 -0.00001 -0.00003 -0.00002 -0.00005 1.78561 A7 1.78608 -0.00001 -0.00005 0.00001 -0.00004 1.78604 A8 1.96647 0.00000 0.00003 -0.00007 -0.00004 1.96643 A9 2.01281 0.00001 0.00004 0.00002 0.00006 2.01287 A10 2.12121 -0.00001 -0.00001 -0.00003 -0.00005 2.12117 A11 2.14913 0.00000 -0.00002 0.00001 -0.00001 2.14912 A12 1.93078 0.00000 0.00001 -0.00001 0.00000 1.93079 A13 2.14587 -0.00001 0.00000 -0.00003 -0.00004 2.14583 A14 2.20650 0.00001 -0.00001 0.00005 0.00004 2.20653 A15 1.97687 0.00001 0.00003 0.00002 0.00005 1.97691 A16 1.89862 0.00001 -0.00007 0.00019 0.00012 1.89874 A17 1.85360 0.00000 -0.00005 0.00008 0.00004 1.85363 A18 1.92297 -0.00001 0.00001 -0.00007 -0.00006 1.92292 A19 1.91247 0.00000 -0.00001 -0.00005 -0.00006 1.91242 A20 1.89671 0.00000 0.00009 -0.00018 -0.00009 1.89663 A21 1.91991 -0.00001 -0.00003 -0.00001 -0.00004 1.91987 A22 1.92317 0.00001 0.00013 -0.00018 -0.00005 1.92312 A23 1.86712 0.00002 0.00002 0.00013 0.00015 1.86727 A24 1.90837 0.00001 -0.00008 0.00010 0.00002 1.90839 A25 1.91656 -0.00002 -0.00001 -0.00004 -0.00006 1.91650 A26 1.92847 -0.00001 -0.00003 0.00000 -0.00002 1.92844 A27 1.94816 -0.00001 0.00007 -0.00011 -0.00004 1.94813 A28 1.93564 0.00001 0.00013 -0.00026 -0.00013 1.93552 A29 1.88113 0.00000 -0.00011 0.00022 0.00012 1.88124 A30 1.91085 0.00001 -0.00005 0.00016 0.00011 1.91095 A31 1.89888 0.00000 0.00001 -0.00003 -0.00002 1.89886 A32 1.88763 -0.00001 -0.00007 0.00003 -0.00004 1.88759 A33 1.92407 0.00001 -0.00001 0.00005 0.00005 1.92412 A34 1.92630 -0.00001 0.00000 -0.00004 -0.00004 1.92626 A35 1.93170 -0.00001 -0.00002 0.00001 -0.00001 1.93168 A36 1.89679 0.00000 0.00001 0.00001 0.00002 1.89681 A37 1.89490 0.00000 0.00002 -0.00001 0.00000 1.89490 A38 1.88917 0.00000 0.00000 -0.00001 -0.00002 1.88915 A39 1.97960 0.00000 0.00000 0.00002 0.00002 1.97962 A40 2.13566 -0.00001 -0.00016 0.00026 0.00011 2.13576 A41 2.16761 0.00001 0.00015 -0.00028 -0.00013 2.16748 A42 1.93159 0.00001 0.00005 -0.00008 -0.00002 1.93157 A43 2.10549 0.00000 -0.00007 0.00009 0.00002 2.10551 A44 2.24582 0.00000 0.00001 -0.00002 -0.00001 2.24581 A45 1.98892 0.00000 -0.00005 0.00009 0.00004 1.98896 A46 2.08746 0.00001 0.00003 -0.00001 0.00001 2.08748 A47 2.20670 -0.00001 0.00003 -0.00007 -0.00005 2.20666 A48 2.11642 -0.00001 -0.00002 -0.00001 -0.00003 2.11639 A49 2.09594 0.00001 0.00004 -0.00004 -0.00001 2.09593 A50 2.07082 0.00000 -0.00002 0.00005 0.00003 2.07086 A51 2.11077 0.00000 0.00001 -0.00002 -0.00001 2.11075 A52 2.09688 0.00000 0.00001 0.00001 0.00001 2.09689 A53 2.07538 0.00000 -0.00002 0.00002 0.00000 2.07538 A54 2.09307 -0.00001 -0.00001 -0.00003 -0.00003 2.09303 A55 2.09991 0.00000 0.00001 -0.00002 -0.00002 2.09989 A56 2.09017 0.00001 0.00000 0.00005 0.00005 2.09022 A57 2.09611 -0.00003 -0.00002 -0.00003 -0.00005 2.09606 A58 2.09903 0.00002 0.00001 -0.00002 -0.00001 2.09902 A59 2.08805 0.00002 0.00000 0.00006 0.00006 2.08811 A60 2.09399 -0.00001 -0.00001 -0.00003 -0.00004 2.09396 A61 2.09023 0.00001 0.00001 0.00003 0.00004 2.09027 A62 2.09896 0.00000 0.00000 0.00000 -0.00001 2.09896 A63 2.10963 0.00000 0.00002 -0.00003 -0.00001 2.10961 A64 2.08193 0.00000 0.00001 0.00000 0.00001 2.08194 A65 2.09160 0.00000 -0.00002 0.00003 0.00000 2.09161 A66 2.10342 0.00003 0.00001 0.00003 0.00004 2.10346 A67 2.14003 -0.00003 -0.00003 0.00001 -0.00002 2.14002 A68 2.03964 0.00000 0.00001 -0.00004 -0.00003 2.03961 A69 2.09445 0.00000 -0.00003 0.00004 0.00001 2.09447 A70 2.08886 0.00000 0.00002 -0.00003 -0.00001 2.08885 A71 2.09987 0.00000 0.00000 -0.00001 -0.00001 2.09986 A72 2.07017 0.00000 -0.00003 0.00003 0.00000 2.07017 A73 2.07469 0.00000 -0.00001 0.00003 0.00002 2.07471 A74 2.13833 0.00000 0.00004 -0.00006 -0.00002 2.13831 A75 2.06203 0.00000 -0.00003 0.00004 0.00002 2.06205 A76 2.09893 0.00000 0.00004 -0.00005 -0.00001 2.09892 A77 2.12222 0.00000 -0.00001 0.00001 -0.00001 2.12222 A78 2.08035 0.00000 0.00001 -0.00003 -0.00002 2.08033 A79 2.12197 0.00000 -0.00002 0.00003 0.00001 2.12197 A80 2.08086 0.00000 0.00001 0.00000 0.00001 2.08088 A81 2.08185 -0.00002 -0.00002 -0.00001 -0.00003 2.08182 A82 2.04976 0.00002 0.00003 -0.00004 -0.00001 2.04976 A83 2.15157 0.00001 -0.00001 0.00004 0.00003 2.15160 A84 3.13864 0.00012 0.00099 0.00113 0.00212 3.14076 A85 3.14396 -0.00002 -0.00040 0.00076 0.00035 3.14431 D1 -0.00028 0.00003 0.00024 0.00040 0.00065 0.00036 D2 3.11512 0.00001 -0.00016 0.00059 0.00043 3.11555 D3 0.00698 -0.00003 -0.00023 -0.00043 -0.00066 0.00632 D4 -3.11136 -0.00001 -0.00021 0.00002 -0.00019 -3.11155 D5 1.22224 0.00001 -0.00016 0.00054 0.00038 1.22262 D6 -0.88304 0.00000 -0.00012 0.00054 0.00041 -0.88262 D7 -2.98007 0.00000 -0.00018 0.00055 0.00038 -2.97969 D8 0.00166 0.00000 0.00000 -0.00007 -0.00006 0.00160 D9 3.11851 0.00000 -0.00024 0.00042 0.00018 3.11869 D10 -0.00300 0.00000 -0.00004 0.00007 0.00003 -0.00296 D11 -3.13652 0.00000 0.00013 -0.00009 0.00005 -3.13647 D12 -3.11685 0.00000 0.00023 -0.00047 -0.00024 -3.11710 D13 0.03281 0.00000 0.00040 -0.00063 -0.00023 0.03258 D14 -1.56704 0.00000 -0.00006 0.00025 0.00019 -1.56686 D15 2.57154 0.00000 -0.00005 0.00019 0.00015 2.57169 D16 0.53285 0.00000 -0.00009 0.00026 0.00017 0.53302 D17 1.54412 0.00000 -0.00036 0.00085 0.00049 1.54462 D18 -0.60048 0.00000 -0.00034 0.00079 0.00045 -0.60003 D19 -2.63917 0.00000 -0.00038 0.00086 0.00047 -2.63869 D20 0.00014 0.00001 0.00003 0.00004 0.00008 0.00021 D21 3.13405 0.00000 -0.00002 0.00005 0.00003 3.13409 D22 -0.00186 -0.00001 -0.00006 0.00000 -0.00006 -0.00192 D23 -3.13564 0.00000 0.00000 -0.00001 -0.00002 -3.13565 D24 0.00284 0.00000 0.00005 -0.00004 0.00001 0.00285 D25 3.13601 0.00000 -0.00013 0.00012 0.00000 3.13601 D26 -0.00652 -0.00002 -0.00019 -0.00026 -0.00045 -0.00697 D27 -3.12137 -0.00001 0.00023 -0.00046 -0.00023 -3.12160 D28 0.01222 0.00000 0.00000 -0.00008 -0.00007 0.01215 D29 3.13988 0.00001 0.00012 0.00003 0.00015 3.14003 D30 0.90223 0.00000 -0.00021 0.00009 -0.00012 0.90211 D31 3.01639 0.00001 -0.00012 -0.00007 -0.00019 3.01620 D32 -1.14819 -0.00001 -0.00021 -0.00003 -0.00024 -1.14843 D33 3.03330 0.00000 -0.00027 0.00029 0.00002 3.03332 D34 -1.13572 0.00001 -0.00018 0.00013 -0.00005 -1.13577 D35 0.98289 -0.00001 -0.00027 0.00017 -0.00010 0.98279 D36 -1.16386 0.00000 -0.00016 0.00000 -0.00016 -1.16402 D37 0.95031 0.00001 -0.00007 -0.00016 -0.00023 0.95008 D38 3.06891 -0.00001 -0.00016 -0.00012 -0.00028 3.06863 D39 -1.04963 -0.00001 -0.00027 0.00031 0.00004 -1.04959 D40 1.08621 0.00000 -0.00020 0.00026 0.00006 1.08627 D41 -3.13380 -0.00001 -0.00027 0.00028 0.00001 -3.13378 D42 3.12137 -0.00001 -0.00027 0.00038 0.00011 3.12148 D43 -1.02598 0.00000 -0.00019 0.00032 0.00013 -1.02585 D44 1.03720 -0.00001 -0.00026 0.00034 0.00008 1.03728 D45 1.00998 0.00001 -0.00018 0.00036 0.00018 1.01016 D46 -3.13737 0.00002 -0.00011 0.00031 0.00020 -3.13717 D47 -1.07419 0.00001 -0.00018 0.00033 0.00015 -1.07404 D48 -0.01637 0.00001 0.00008 -0.00003 0.00004 -0.01632 D49 3.14069 0.00001 0.00018 -0.00022 -0.00004 3.14065 D50 2.06668 0.00000 0.00005 0.00000 0.00005 2.06673 D51 -1.05945 0.00000 0.00015 -0.00019 -0.00003 -1.05948 D52 -2.11000 -0.00001 -0.00008 0.00010 0.00002 -2.10998 D53 1.04706 -0.00001 0.00003 -0.00009 -0.00006 1.04700 D54 1.00569 0.00000 -0.00020 0.00038 0.00018 1.00587 D55 3.10125 0.00001 -0.00019 0.00040 0.00021 3.10146 D56 -1.09097 0.00000 -0.00020 0.00036 0.00015 -1.09082 D57 -1.14431 -0.00001 -0.00038 0.00067 0.00029 -1.14401 D58 0.95125 0.00000 -0.00037 0.00069 0.00032 0.95157 D59 3.04221 -0.00001 -0.00038 0.00065 0.00026 3.04248 D60 3.07932 0.00000 -0.00027 0.00057 0.00029 3.07961 D61 -1.10831 0.00001 -0.00027 0.00058 0.00032 -1.10799 D62 0.98265 0.00000 -0.00028 0.00054 0.00026 0.98292 D63 2.35525 0.00001 0.00093 -0.00122 -0.00029 2.35497 D64 -0.81539 -0.00001 0.00048 -0.00101 -0.00053 -0.81592 D65 -1.77055 0.00001 0.00108 -0.00142 -0.00034 -1.77089 D66 1.34199 -0.00001 0.00063 -0.00121 -0.00058 1.34141 D67 0.29602 0.00001 0.00103 -0.00136 -0.00033 0.29569 D68 -2.87462 -0.00001 0.00057 -0.00115 -0.00057 -2.87519 D69 -0.01217 0.00002 0.00018 0.00038 0.00056 -0.01161 D70 -3.13870 0.00001 0.00005 0.00026 0.00031 -3.13839 D71 3.10379 0.00000 0.00016 -0.00011 0.00005 3.10384 D72 -0.02274 0.00000 0.00003 -0.00023 -0.00020 -0.02294 D73 2.87705 -0.00001 0.00030 -0.00099 -0.00068 2.87636 D74 -0.26790 -0.00001 0.00034 -0.00098 -0.00065 -0.26854 D75 -0.28038 0.00000 0.00044 -0.00086 -0.00042 -0.28080 D76 2.85786 0.00000 0.00047 -0.00086 -0.00039 2.85748 D77 3.12738 0.00000 0.00006 -0.00006 0.00000 3.12738 D78 -0.03358 0.00000 0.00009 -0.00010 -0.00001 -0.03358 D79 -0.01091 0.00000 0.00003 -0.00007 -0.00003 -0.01094 D80 3.11132 0.00000 0.00006 -0.00010 -0.00004 3.11128 D81 -3.13036 0.00000 -0.00006 0.00005 -0.00001 -3.13038 D82 0.00358 0.00000 -0.00005 -0.00001 -0.00006 0.00352 D83 0.00797 0.00000 -0.00003 0.00005 0.00002 0.00799 D84 -3.14128 0.00000 -0.00002 0.00000 -0.00003 -3.14131 D85 0.00608 0.00000 -0.00001 0.00004 0.00003 0.00611 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D87 -3.11638 0.00000 -0.00004 0.00007 0.00004 -3.11634 D88 0.01581 0.00000 -0.00003 0.00004 0.00001 0.01582 D89 3.14071 0.00000 -0.00003 0.00000 -0.00003 3.14068 D90 0.00184 0.00000 -0.00002 0.00000 -0.00001 0.00182 D91 0.00846 0.00000 -0.00004 0.00004 0.00000 0.00847 D92 -3.13041 0.00000 -0.00002 0.00004 0.00001 -3.13039 D93 3.13958 0.00000 0.00003 -0.00002 0.00001 3.13960 D94 0.00078 0.00000 0.00001 0.00003 0.00004 0.00081 D95 -0.00474 0.00000 0.00002 -0.00002 0.00000 -0.00473 D96 3.13964 0.00000 0.00000 0.00003 0.00002 3.13967 D97 -0.00024 0.00000 0.00001 -0.00001 0.00000 -0.00025 D98 -3.13414 0.00000 0.00000 0.00004 0.00004 -3.13410 D99 3.13855 0.00000 0.00003 -0.00006 -0.00003 3.13852 D100 0.00465 0.00000 0.00002 0.00000 0.00002 0.00467 D101 -3.12796 0.00000 0.00007 -0.00009 -0.00003 -3.12798 D102 0.01012 0.00000 0.00010 -0.00008 0.00002 0.01014 D103 -0.00097 0.00000 -0.00004 0.00009 0.00005 -0.00092 D104 3.13711 0.00000 -0.00001 0.00010 0.00010 3.13721 D105 -0.01212 0.00000 -0.00008 0.00020 0.00011 -0.01201 D106 3.12762 0.00000 -0.00004 0.00006 0.00002 3.12764 D107 -3.13878 0.00000 0.00002 0.00001 0.00003 -3.13875 D108 0.00096 0.00000 0.00006 -0.00012 -0.00006 0.00090 D109 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D110 0.00040 0.00000 -0.00002 0.00000 -0.00002 0.00038 D111 0.00421 0.00000 -0.00003 -0.00002 -0.00005 0.00416 D112 -3.13766 0.00000 -0.00005 -0.00002 -0.00007 -3.13773 D113 3.14156 0.00000 0.00003 -0.00005 -0.00002 3.14154 D114 -0.00086 0.00000 0.00000 -0.00001 -0.00002 -0.00088 D115 0.00025 0.00000 0.00005 -0.00005 0.00000 0.00025 D116 3.14101 0.00000 0.00002 -0.00001 0.00000 3.14101 D117 -0.00028 0.00000 -0.00002 0.00001 -0.00001 -0.00029 D118 -3.14084 0.00000 -0.00003 0.00001 -0.00002 -3.14086 D119 -3.14103 0.00000 0.00001 -0.00002 -0.00001 -3.14104 D120 0.00160 0.00000 0.00000 -0.00002 -0.00002 0.00158 D121 3.13943 0.00000 0.00001 -0.00006 -0.00005 3.13938 D122 -0.00034 0.00000 -0.00003 0.00007 0.00004 -0.00030 D123 -0.00317 0.00000 0.00002 -0.00006 -0.00004 -0.00321 D124 3.14024 0.00000 -0.00003 0.00007 0.00005 3.14029 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004495 0.000006 NO RMS Displacement 0.000844 0.000004 NO Predicted change in Energy=-2.012595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976069 7.972143 6.695015 2 9 0 -2.023162 10.807888 2.782440 3 9 0 2.362712 9.383039 -0.106846 4 8 0 1.104912 8.436612 4.439825 5 7 0 1.123839 11.225613 5.093533 6 7 0 2.124173 10.947047 5.973953 7 7 0 2.720454 12.658909 4.604938 8 7 0 -0.485063 7.370989 6.500697 9 7 0 3.756127 4.179137 12.019693 10 6 0 3.051137 11.831534 5.637250 11 6 0 1.503635 12.245065 4.289659 12 6 0 -0.103297 10.449913 5.096559 13 6 0 -0.046946 9.201202 4.157499 14 6 0 -1.343994 8.329598 4.369087 15 6 0 -1.356156 7.094655 3.444206 16 6 0 -1.464646 7.883390 5.807282 17 6 0 -2.188277 7.270165 8.063182 18 6 0 -0.866292 7.022289 7.786916 19 6 0 2.976617 4.665214 11.305258 20 6 0 0.122692 6.426612 8.703230 21 6 0 -0.117634 6.350030 10.086638 22 6 0 0.810991 5.772634 10.941240 23 6 0 2.014857 5.261061 10.426234 24 6 0 2.269901 5.340599 9.047216 25 6 0 1.332199 5.917378 8.200158 26 6 0 0.062893 9.653753 2.698035 27 6 0 1.178457 9.305838 1.928174 28 6 0 1.274673 9.735685 0.610406 29 6 0 0.295108 10.512616 0.004994 30 6 0 -0.822264 10.868042 0.759705 31 6 0 -0.915351 10.437012 2.075686 32 1 0 3.996582 11.886379 6.159136 33 1 0 0.870709 12.647051 3.511447 34 1 0 0.966694 8.025320 5.314656 35 1 0 -2.208674 8.954954 4.132940 36 1 0 -2.738614 7.063337 8.968787 37 1 0 -1.030522 6.760862 10.504515 38 1 0 0.616642 5.721669 12.006877 39 1 0 3.198741 4.948207 8.647999 40 1 0 1.528107 5.971303 7.136020 41 1 0 1.964474 8.704713 2.365148 42 1 0 0.407930 10.828209 -1.025686 43 1 0 -1.620199 11.472069 0.342858 44 1 0 -0.930712 11.100089 4.808759 45 1 0 -0.255939 10.125890 6.126438 46 1 0 -0.467256 6.484449 3.616972 47 1 0 -2.242616 6.484242 3.636155 48 1 0 -1.370937 7.398603 2.395074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925213 0.000000 3 F 8.761194 5.441880 0.000000 4 O 4.685725 4.260836 4.811445 0.000000 5 N 5.473487 3.926737 5.654540 2.864650 0.000000 6 N 5.948315 5.235027 6.283242 3.113636 1.361399 7 N 7.667110 5.408297 5.749801 4.523829 2.200509 8 N 2.569875 5.291829 7.471130 2.812608 4.407585 9 N 9.384111 12.754111 13.269330 9.088972 10.225138 10 C 7.234707 5.911540 6.282014 4.092324 2.092187 11 C 6.641637 4.095788 5.315869 3.832212 1.352679 12 C 4.116700 3.028064 5.856180 2.438125 1.451752 13 C 4.065628 2.894418 4.901444 1.411058 2.518956 14 C 2.863806 3.020039 5.906215 2.452263 3.873232 15 C 3.736558 3.830265 5.628201 2.974721 5.092688 16 C 1.755092 4.244325 7.202397 2.962874 4.287208 17 C 1.727794 6.358379 9.587757 5.033330 5.952688 18 C 2.558442 6.380743 8.849355 4.133881 5.374278 19 C 8.223417 11.634804 12.364095 8.053625 9.222644 20 C 4.002988 7.671768 9.559058 4.814714 6.087908 21 C 4.722818 8.766689 10.920548 6.142876 7.088277 22 C 6.100007 9.997610 11.726170 7.032180 8.001783 23 C 6.795682 10.271342 11.316248 6.837339 8.050310 24 C 6.322822 9.357834 10.007336 5.671908 7.181814 25 C 5.004867 8.032883 9.059750 4.531920 6.154014 26 C 5.295182 2.385535 3.637280 2.366658 3.055284 27 C 6.462322 3.638172 2.355786 2.658826 3.702434 28 C 7.628981 4.091829 1.350052 4.047328 4.726633 29 C 7.868354 3.629845 2.358695 4.963196 5.204651 30 C 6.946439 2.353133 3.619422 4.813434 4.764162 31 C 5.626752 1.365392 4.076764 3.697597 3.726606 32 H 8.014129 6.985881 6.942533 4.818576 3.134449 33 H 6.840144 3.505490 5.096262 4.317932 2.141858 34 H 4.177750 4.805626 5.760638 0.976522 3.211770 35 H 2.849393 2.300354 6.249529 3.367894 4.145392 36 H 2.460153 7.266665 10.666380 6.096726 6.874641 37 H 4.445744 8.774633 11.445122 6.644447 7.338529 38 H 6.796181 10.859485 12.774845 8.054166 8.851270 39 H 7.147490 9.798414 9.849568 5.853359 7.506349 40 H 4.948277 7.413348 8.049572 3.677813 5.651811 41 H 6.610096 4.527552 2.594123 2.261639 3.808633 42 H 8.900437 4.518014 2.598837 6.006441 6.173758 43 H 7.378196 2.560289 4.519940 5.781469 5.491757 44 H 4.186346 2.320516 6.161012 3.372534 2.077988 45 H 3.515823 3.843243 6.801690 2.747770 2.044523 46 H 4.240486 4.670055 5.502487 2.638131 5.214446 47 H 3.479716 4.412585 6.604705 3.957724 5.994795 48 H 4.625461 3.492660 4.913016 3.374655 5.305808 6 7 8 9 10 6 N 0.000000 7 N 2.271612 0.000000 8 N 4.458000 6.467715 0.000000 9 N 9.220566 11.311840 7.657344 0.000000 10 C 1.324744 1.363660 5.757318 9.989582 0.000000 11 C 2.215122 1.323374 5.709661 11.396769 2.093269 12 C 2.445115 3.618692 3.405454 10.106807 3.485926 13 C 3.325845 4.451342 3.005362 10.074650 4.325094 14 C 4.631935 5.942920 2.490071 10.088078 5.760987 15 C 5.775227 6.994782 3.190189 10.400705 6.831670 16 C 4.721589 6.462683 1.304976 8.920314 6.000754 17 C 6.039997 8.068064 2.313539 7.781026 7.358172 18 C 5.256752 7.400082 1.386105 6.882345 6.564766 19 C 8.283170 10.433555 6.510626 1.163754 9.137177 20 C 5.647054 7.898474 2.472320 5.408504 6.869440 21 C 6.562960 8.826422 3.746509 4.843088 7.738543 22 C 7.291978 9.550683 4.894172 3.517971 8.358279 23 C 7.222548 9.439995 5.109915 2.596477 8.196302 24 C 6.395189 8.572893 4.265802 3.520437 7.373631 25 C 5.557048 7.765378 2.881596 4.846210 6.670869 26 C 4.080824 4.441832 4.468949 11.423865 4.723486 27 C 4.467245 4.559156 5.236306 11.608884 4.862439 28 C 5.563873 5.156724 6.586652 12.930764 5.728662 29 C 6.258010 5.625688 7.257593 14.015870 6.407617 30 C 5.989668 5.526651 6.730682 13.874092 6.302540 31 C 4.969440 4.955101 5.400590 12.643851 5.510214 32 H 2.102986 2.154259 6.371071 9.685325 1.081313 33 H 3.244245 2.148819 6.213740 12.345908 3.152519 34 H 3.211063 5.004950 1.985557 8.217759 4.351579 35 H 5.111881 6.183718 3.329572 10.981263 6.180880 36 H 6.906442 8.952934 3.356279 7.733583 8.207074 37 H 6.928365 9.146682 4.086604 5.645625 8.127849 38 H 8.122401 10.360503 5.852523 3.497991 9.155838 39 H 6.655171 8.719519 4.904202 3.502922 7.514425 40 H 5.144291 7.249286 2.532905 5.659169 6.237647 41 H 4.251710 4.606933 4.988168 10.812080 4.654514 42 H 7.207951 6.356347 8.330441 15.020069 7.237950 43 H 6.782714 6.197999 7.485077 14.779723 7.069738 44 H 3.273137 3.975233 4.119155 11.039184 4.132377 45 H 2.522397 4.194051 2.789631 9.283910 3.753036 46 H 5.673240 7.018655 3.016975 9.682827 6.712074 47 H 6.667142 7.981048 3.475761 10.563244 7.785996 48 H 6.133158 7.020954 4.200199 11.370357 7.051051 11 12 13 14 15 11 C 0.000000 12 C 2.540845 0.000000 13 C 3.418607 1.563422 0.000000 14 C 4.842125 2.562085 1.576957 0.000000 15 C 5.951464 3.944323 2.580767 1.542932 0.000000 16 C 5.489816 2.990892 2.543282 1.510650 2.493592 17 C 7.253917 4.822736 4.854746 3.934661 4.696613 18 C 6.717496 4.423661 4.311803 3.690367 4.370851 19 C 10.432759 9.027544 8.989303 8.955772 9.298992 20 C 7.432430 5.407966 5.328301 4.955534 5.503691 21 C 8.425255 6.458338 6.579427 6.173576 6.797816 22 C 9.306753 7.541429 7.649200 7.373956 7.915162 23 C 9.311027 7.734092 7.685881 7.575409 7.967089 24 C 8.419808 6.880759 6.646906 6.624141 6.900633 25 C 7.440499 5.677750 5.387822 5.259080 5.588588 26 C 3.365100 2.532668 1.531961 2.554434 3.019844 27 C 3.784364 3.604229 2.546066 3.643330 3.689437 28 C 4.459407 4.747051 3.822855 4.791886 4.682598 29 C 4.777057 5.107514 4.368079 5.147575 5.122237 30 C 4.445961 4.415887 3.863222 4.443370 4.661549 31 C 3.744626 3.128142 2.572023 3.143981 3.638476 32 H 3.136620 4.472305 5.250414 6.661584 7.680057 33 H 1.080649 2.879008 3.623997 4.927560 5.982688 34 H 4.375520 2.659154 1.936279 2.515147 3.124156 35 H 4.962925 2.756097 2.175846 1.092935 2.159133 36 H 8.169530 5.779960 5.913039 4.970475 5.695013 37 H 8.667345 6.611718 6.870756 6.340558 7.075692 38 H 10.143811 8.403992 8.611633 8.305494 8.893614 39 H 8.666756 7.333822 6.984772 7.097840 7.241119 40 H 6.889301 5.184479 4.667400 4.633189 4.817716 41 H 4.055886 3.844738 2.739496 3.886186 3.844898 42 H 5.609005 6.155189 5.451557 6.198053 6.085340 43 H 5.092455 5.093474 4.709932 5.114874 5.371204 44 H 2.739796 1.090951 2.193388 2.835442 4.252824 45 H 3.310704 1.090386 2.185279 2.738395 4.194429 46 H 6.125489 4.248122 2.801709 2.176906 1.091945 47 H 6.902793 4.736666 3.531945 2.179461 1.093279 48 H 5.944814 4.267953 2.847535 2.182706 1.092373 16 17 18 19 20 16 C 0.000000 17 C 2.447197 0.000000 18 C 2.240194 1.373102 0.000000 19 C 7.765901 6.631211 5.718609 0.000000 20 C 3.609482 2.542011 1.473959 4.244757 0.000000 21 C 4.741152 3.037858 2.510208 3.728006 1.406214 22 C 5.999278 4.418305 3.784796 2.459436 2.431076 23 C 6.349666 5.223681 4.285901 1.432725 2.812034 24 C 5.559658 4.956501 3.775202 2.460558 2.430691 25 C 4.172937 3.773930 2.494988 3.730103 1.405457 26 C 3.890370 6.287612 5.803852 10.366272 6.817652 27 C 4.904776 7.288154 6.612144 10.615953 7.436798 28 C 6.159739 8.579900 7.965459 11.957681 8.818777 29 C 6.608791 9.034107 8.607528 13.003022 9.611684 30 C 5.899054 8.255392 8.010833 12.810748 9.149800 31 C 4.554945 6.891979 6.654388 11.560539 7.815701 32 H 6.780319 7.949043 7.067997 8.925700 7.161598 33 H 5.780762 7.680273 7.275627 11.352888 8.136830 34 H 2.484801 4.251881 3.236970 7.156634 3.840656 35 H 2.122557 4.276182 4.346115 9.835205 5.719732 36 H 3.505794 1.079708 2.214519 6.623742 2.943300 37 H 4.848972 2.749525 2.735079 4.592395 2.164775 38 H 6.887654 5.081155 4.658195 2.679151 3.413944 39 H 6.199367 5.895207 4.644113 2.681501 3.413328 40 H 3.791858 4.044525 2.694696 4.602890 2.153751 41 H 4.927649 7.195197 6.343449 9.862431 6.982348 42 H 7.672545 10.099876 9.683523 14.022583 10.682098 43 H 6.539323 8.808071 8.705338 13.698110 9.919180 44 H 3.410174 5.180835 5.049952 9.943809 6.173974 45 H 2.567418 3.954752 3.572401 8.190761 4.524143 46 H 2.783753 4.831982 4.223379 8.618562 5.120684 47 H 2.697525 4.496576 4.405970 9.453274 5.592249 48 H 3.447747 5.728175 5.428465 10.284163 6.555038 21 22 23 24 25 21 C 0.000000 22 C 1.387831 0.000000 23 C 2.418407 1.405785 0.000000 24 C 2.792789 2.429486 1.404658 0.000000 25 C 2.418266 2.793948 2.419130 1.389052 0.000000 26 C 8.095593 9.141836 9.101152 7.986631 6.770893 27 C 8.773664 9.687823 9.448640 8.221625 7.130433 28 C 10.158747 11.074606 10.812983 9.564885 8.496300 29 C 10.914991 11.930426 11.795703 10.602422 9.452645 30 C 10.387522 11.501929 11.529496 10.430578 9.192993 31 C 9.028573 10.165369 10.252231 9.204428 7.936481 32 H 7.937455 8.390136 8.125897 7.360004 6.847896 33 H 9.157643 10.122401 10.182151 9.272902 8.214955 34 H 5.172443 6.062778 5.904913 4.778920 3.592093 35 H 6.826756 8.099289 8.431405 7.567781 6.189258 36 H 2.937335 4.261007 5.288462 5.297094 4.298318 37 H 1.084790 2.135063 3.395565 3.877327 3.406462 38 H 2.149725 1.084413 2.160000 3.411462 3.878329 39 H 3.877258 3.411743 2.159069 1.084477 2.150310 40 H 3.399712 3.877296 3.401011 2.144928 1.083363 41 H 8.336732 9.136573 8.765978 7.487361 6.497410 42 H 11.992249 12.997254 12.834399 11.620850 10.492222 43 H 11.110096 12.276805 12.388088 11.335504 10.065208 44 H 7.147038 8.307985 8.621290 7.834549 6.594152 45 H 5.473520 6.578107 6.878322 6.148969 4.953188 46 H 6.480500 7.468969 7.350075 6.187727 4.956329 47 H 6.792811 7.949539 8.107244 7.137949 5.825011 48 H 7.863232 8.968920 8.973974 7.857612 6.572668 26 27 28 29 30 26 C 0.000000 27 C 1.399362 0.000000 28 C 2.415226 1.389438 0.000000 29 C 2.836202 2.436236 1.389134 0.000000 30 C 2.452575 2.794403 2.387816 1.394431 0.000000 31 C 1.399205 2.384397 2.726740 2.399728 1.387897 32 H 5.695414 5.701057 6.543903 7.311744 7.308361 33 H 3.205313 3.710143 4.129803 4.145159 3.688240 34 H 3.211753 3.626683 5.014995 5.901711 5.659419 35 H 2.776201 4.056694 5.015126 5.072985 4.118344 36 H 7.340370 8.363162 9.649375 10.072268 9.248633 37 H 8.396755 9.214668 10.585692 11.228219 10.577033 38 H 10.120399 10.711776 12.100615 12.926785 12.452088 39 H 8.208397 8.259936 9.551172 10.681539 10.650733 40 H 5.950042 6.193790 7.537801 8.543732 8.376139 41 H 2.151163 1.081721 2.148918 3.409638 3.875997 42 H 3.919757 3.411248 2.149802 1.083802 2.168544 43 H 3.418469 3.877920 3.386280 2.168664 1.084117 44 H 2.744867 3.995710 4.934722 4.992386 4.057147 45 H 3.475416 4.511696 5.737738 6.158352 5.447324 46 H 3.342154 3.677043 4.758602 5.463856 5.244606 47 H 4.030043 4.752089 5.665542 5.987752 5.432225 48 H 2.689490 3.217911 3.955534 4.264419 3.874595 31 32 33 34 35 31 C 0.000000 32 H 6.549986 0.000000 33 H 3.183660 4.166528 0.000000 34 H 4.455253 4.980075 4.961973 0.000000 35 H 2.846309 7.155691 4.847724 3.513350 0.000000 36 H 7.888017 8.747499 8.601607 5.292201 5.219623 37 H 9.196331 8.391961 9.336214 5.702837 6.840982 38 H 11.100001 9.144600 10.963476 7.086266 8.968580 39 H 9.499897 7.414123 9.543380 5.055871 8.104315 40 H 7.177745 6.483502 7.624652 2.802059 5.646609 41 H 3.373136 5.352271 4.248806 3.186964 4.539039 42 H 3.394498 8.100605 4.909981 6.954735 6.080060 43 H 2.137954 8.096232 4.198233 6.579580 4.587690 44 H 2.812400 5.169139 2.705777 3.648326 2.586797 45 H 4.115849 4.602643 3.803126 2.562463 3.026268 46 H 4.266041 7.454481 6.307055 2.704186 3.066293 47 H 4.452088 8.629954 6.905690 3.935982 2.520390 48 H 3.088932 7.944718 5.815279 3.792262 2.478752 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.720997 2.459708 0.000000 39 H 6.311012 4.961757 4.306686 0.000000 40 H 4.770375 4.303108 4.961687 2.474637 0.000000 41 H 8.271711 8.888073 10.182246 7.423541 5.515720 42 H 11.133934 12.310889 13.998857 11.659469 9.563356 43 H 9.751637 11.216170 13.195450 11.608546 9.290711 44 H 6.072043 7.161039 9.117818 8.344926 6.145436 45 H 4.860232 5.575925 7.398521 6.715764 4.632782 46 H 5.842610 6.916062 8.493949 6.411771 4.077804 47 H 5.386866 6.979975 8.878393 7.555551 5.170156 48 H 6.722845 8.141598 9.957376 8.123144 5.737439 41 42 43 44 45 41 H 0.000000 42 H 4.292997 0.000000 43 H 4.959617 2.529975 0.000000 44 H 4.482317 5.992214 4.534097 0.000000 45 H 4.593178 7.217122 6.092882 1.772191 0.000000 46 H 3.522775 6.417825 6.076632 4.789496 4.427433 47 H 4.923978 6.901319 6.009296 4.939851 4.838387 48 H 3.582148 5.160249 4.568025 4.440796 4.754407 46 47 48 46 H 0.000000 47 H 1.775464 0.000000 48 H 1.773514 1.770922 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): 0.2277170 0.0713141 0.0647536 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 3103.3859876453 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000548 0.000300 -0.000516 Rot= 1.000000 -0.000015 0.000004 -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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3077 2976. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3692 3492. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254486 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 0.000007380 0.000003120 2 9 0.000008779 -0.000007923 0.000004893 3 9 0.000018732 -0.000004484 -0.000010063 4 8 0.000015024 -0.000014310 0.000017699 5 7 -0.000019555 0.000021958 -0.000026840 6 7 0.000003617 0.000012966 -0.000001337 7 7 0.000014934 0.000010631 0.000000438 8 7 -0.000012201 -0.000007159 0.000023990 9 7 0.000003090 0.000019287 0.000028773 10 6 0.000016874 -0.000014622 0.000019715 11 6 -0.000016210 -0.000018915 0.000000419 12 6 -0.000014134 -0.000014942 0.000008091 13 6 0.000002087 0.000010442 -0.000012711 14 6 -0.000018181 -0.000008470 -0.000012912 15 6 0.000001840 -0.000003045 -0.000004506 16 6 -0.000003947 -0.000002124 -0.000001591 17 6 -0.000001761 -0.000009734 -0.000016140 18 6 0.000007603 0.000005166 0.000006496 19 6 0.000005119 -0.000044356 -0.000052343 20 6 0.000002561 -0.000001887 0.000001169 21 6 -0.000013187 0.000008169 -0.000010999 22 6 0.000015764 -0.000007360 0.000009595 23 6 -0.000019843 0.000025710 0.000025362 24 6 0.000021429 -0.000009768 0.000002749 25 6 -0.000013778 0.000001634 0.000000811 26 6 -0.000016000 0.000002073 0.000002484 27 6 0.000007511 0.000003834 -0.000004941 28 6 -0.000016066 0.000007277 0.000017279 29 6 0.000002386 -0.000003931 -0.000006154 30 6 0.000000204 0.000002154 -0.000002921 31 6 -0.000003403 0.000006671 0.000017221 32 1 0.000001673 0.000001305 0.000000480 33 1 -0.000007049 -0.000002436 0.000005119 34 1 0.000017649 0.000008810 -0.000020684 35 1 0.000001778 0.000005117 0.000002291 36 1 0.000000028 -0.000001762 -0.000003472 37 1 0.000001223 -0.000001845 -0.000003535 38 1 0.000001026 -0.000000363 -0.000005262 39 1 -0.000004767 0.000002753 0.000003315 40 1 -0.000001202 -0.000000105 0.000000101 41 1 0.000000014 -0.000002282 -0.000001304 42 1 -0.000000164 0.000001065 0.000000973 43 1 0.000002632 -0.000000408 0.000000923 44 1 0.000005174 0.000003995 -0.000006598 45 1 0.000004899 0.000005995 -0.000003708 46 1 -0.000002377 0.000002157 -0.000002525 47 1 0.000000983 0.000003555 -0.000000865 48 1 -0.000001593 0.000002121 0.000007906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052343 RMS 0.000011662 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 0.000052996 RMS 0.000008986 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= -1.23D-07 DEPred=-2.01D-07 R= 6.09D-01 Trust test= 6.09D-01 RLast= 3.42D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00221 0.00249 0.00311 0.00757 0.00913 Eigenvalues --- 0.00985 0.01059 0.01214 0.01514 0.01546 Eigenvalues --- 0.01711 0.01739 0.01858 0.01970 0.02014 Eigenvalues --- 0.02021 0.02086 0.02093 0.02115 0.02126 Eigenvalues --- 0.02129 0.02131 0.02160 0.02161 0.02167 Eigenvalues --- 0.02185 0.02189 0.02196 0.02211 0.02223 Eigenvalues --- 0.02227 0.02287 0.02403 0.02442 0.02480 Eigenvalues --- 0.02993 0.04275 0.04414 0.04719 0.05084 Eigenvalues --- 0.05399 0.05521 0.05568 0.05893 0.06156 Eigenvalues --- 0.07133 0.07785 0.08026 0.09694 0.12725 Eigenvalues --- 0.15412 0.15934 0.15978 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16021 0.16050 0.16385 0.17501 Eigenvalues --- 0.18523 0.19034 0.20248 0.22025 0.22137 Eigenvalues --- 0.22339 0.22847 0.23053 0.23153 0.23659 Eigenvalues --- 0.23846 0.24075 0.24384 0.24648 0.24992 Eigenvalues --- 0.24998 0.25010 0.25016 0.25141 0.25647 Eigenvalues --- 0.26418 0.26792 0.28180 0.28570 0.29088 Eigenvalues --- 0.30103 0.31945 0.32517 0.34171 0.34337 Eigenvalues --- 0.34464 0.34686 0.34728 0.34856 0.35223 Eigenvalues --- 0.35309 0.35353 0.35385 0.35424 0.35470 Eigenvalues --- 0.35539 0.35670 0.35811 0.35898 0.35937 Eigenvalues --- 0.37294 0.38139 0.40534 0.41146 0.41852 Eigenvalues --- 0.42425 0.42726 0.44366 0.44779 0.44959 Eigenvalues --- 0.45793 0.46061 0.46220 0.46431 0.46712 Eigenvalues --- 0.47116 0.47465 0.48319 0.49134 0.50586 Eigenvalues --- 0.50896 0.51787 0.52348 0.54211 0.58529 Eigenvalues --- 0.61836 0.63299 1.25446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.86333478D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59771 0.22927 0.07389 0.06193 0.03720 Iteration 1 RMS(Cart)= 0.00047549 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31664 0.00000 0.00004 -0.00004 0.00000 3.31664 R2 3.26506 -0.00001 -0.00001 0.00000 -0.00002 3.26504 R3 2.58022 -0.00001 -0.00001 0.00000 -0.00001 2.58021 R4 2.55123 0.00002 0.00006 -0.00004 0.00002 2.55125 R5 2.66651 0.00003 0.00004 0.00001 0.00006 2.66657 R6 1.84536 -0.00002 0.00003 -0.00012 -0.00009 1.84527 R7 2.57267 0.00001 0.00000 0.00001 0.00001 2.57268 R8 2.55619 -0.00002 -0.00004 0.00003 -0.00001 2.55618 R9 2.74341 0.00000 0.00001 0.00001 0.00002 2.74344 R10 2.50340 0.00000 0.00001 -0.00001 -0.00001 2.50340 R11 2.57694 0.00001 -0.00001 0.00004 0.00003 2.57697 R12 2.50081 0.00003 0.00004 -0.00002 0.00002 2.50083 R13 2.46605 0.00001 -0.00003 0.00005 0.00002 2.46606 R14 2.61936 0.00000 0.00001 -0.00001 0.00000 2.61935 R15 2.19918 0.00001 0.00000 0.00001 0.00001 2.19919 R16 2.04339 0.00000 0.00002 -0.00003 -0.00001 2.04337 R17 2.04213 0.00000 0.00002 -0.00004 -0.00002 2.04211 R18 2.95444 0.00000 0.00000 -0.00001 -0.00001 2.95443 R19 2.06160 0.00000 0.00002 -0.00003 -0.00002 2.06158 R20 2.06053 -0.00001 0.00001 -0.00004 -0.00003 2.06050 R21 2.98002 0.00003 -0.00006 0.00012 0.00006 2.98008 R22 2.89499 -0.00002 -0.00002 0.00002 -0.00001 2.89498 R23 2.91572 0.00000 0.00002 -0.00004 -0.00002 2.91570 R24 2.85472 0.00002 0.00003 -0.00002 0.00001 2.85473 R25 2.06535 0.00000 0.00002 -0.00004 -0.00002 2.06533 R26 2.06348 0.00000 0.00003 -0.00006 -0.00003 2.06345 R27 2.06600 0.00000 0.00002 -0.00006 -0.00003 2.06597 R28 2.06429 -0.00001 0.00001 -0.00005 -0.00004 2.06425 R29 2.59479 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00002 -0.00004 -0.00002 2.04033 R31 2.78538 0.00000 0.00000 0.00001 0.00001 2.78539 R32 2.70746 0.00000 0.00002 -0.00003 -0.00001 2.70744 R33 2.65736 0.00000 -0.00001 0.00001 0.00000 2.65736 R34 2.65593 0.00000 -0.00003 0.00004 0.00001 2.65594 R35 2.62262 0.00002 0.00002 -0.00001 0.00001 2.62263 R36 2.04996 0.00000 0.00001 -0.00004 -0.00002 2.04993 R37 2.65655 -0.00001 -0.00002 0.00002 0.00000 2.65655 R38 2.04924 -0.00001 0.00001 -0.00003 -0.00002 2.04922 R39 2.65442 0.00000 -0.00001 0.00002 0.00001 2.65442 R40 2.62493 0.00001 0.00003 -0.00002 0.00000 2.62493 R41 2.04936 -0.00001 0.00000 -0.00003 -0.00002 2.04934 R42 2.04726 0.00000 0.00001 -0.00003 -0.00002 2.04724 R43 2.64441 0.00001 0.00001 -0.00001 0.00000 2.64441 R44 2.64411 -0.00002 0.00000 -0.00002 -0.00002 2.64409 R45 2.62566 0.00000 -0.00001 0.00001 -0.00001 2.62565 R46 2.04416 0.00000 0.00000 -0.00001 -0.00001 2.04415 R47 2.62508 0.00000 -0.00002 0.00003 0.00001 2.62509 R48 2.63509 0.00001 0.00003 -0.00003 -0.00001 2.63508 R49 2.04809 0.00000 0.00001 -0.00002 -0.00001 2.04808 R50 2.62275 0.00001 0.00000 0.00001 0.00001 2.62275 R51 2.04868 0.00000 0.00001 -0.00003 -0.00002 2.04867 A1 1.55813 0.00000 -0.00002 0.00001 -0.00001 1.55812 A2 1.86703 0.00002 0.00000 0.00012 0.00012 1.86715 A3 1.90946 0.00000 0.00000 -0.00001 0.00000 1.90946 A4 2.10647 0.00000 0.00000 -0.00004 -0.00003 2.10643 A5 2.26694 0.00001 -0.00001 0.00005 0.00004 2.26698 A6 1.78561 0.00001 0.00000 0.00001 0.00001 1.78562 A7 1.78604 0.00000 -0.00001 0.00000 -0.00001 1.78603 A8 1.96643 0.00001 0.00003 -0.00003 0.00000 1.96643 A9 2.01287 -0.00001 0.00000 -0.00001 -0.00001 2.01287 A10 2.12117 0.00001 0.00001 0.00000 0.00000 2.12117 A11 2.14912 0.00001 -0.00001 0.00001 0.00000 2.14912 A12 1.93079 0.00000 0.00001 0.00000 0.00001 1.93079 A13 2.14583 -0.00001 0.00001 -0.00006 -0.00004 2.14579 A14 2.20653 0.00001 -0.00002 0.00006 0.00004 2.20657 A15 1.97691 0.00000 0.00000 0.00000 0.00000 1.97691 A16 1.89874 0.00000 -0.00007 0.00006 -0.00001 1.89873 A17 1.85363 0.00000 -0.00004 0.00005 0.00001 1.85364 A18 1.92292 0.00000 0.00003 -0.00008 -0.00005 1.92287 A19 1.91242 0.00001 0.00001 0.00002 0.00003 1.91245 A20 1.89663 0.00000 0.00007 -0.00006 0.00001 1.89664 A21 1.91987 0.00000 0.00000 0.00003 0.00003 1.91990 A22 1.92312 0.00002 0.00007 0.00003 0.00010 1.92322 A23 1.86727 0.00000 -0.00005 0.00012 0.00007 1.86734 A24 1.90839 0.00000 -0.00004 0.00003 -0.00002 1.90837 A25 1.91650 -0.00001 0.00002 -0.00014 -0.00011 1.91639 A26 1.92844 -0.00001 0.00000 -0.00007 -0.00007 1.92838 A27 1.94813 -0.00001 0.00005 -0.00004 0.00001 1.94813 A28 1.93552 0.00003 0.00010 -0.00003 0.00007 1.93559 A29 1.88124 -0.00001 -0.00009 0.00005 -0.00003 1.88121 A30 1.91095 -0.00001 -0.00006 0.00012 0.00005 1.91101 A31 1.89886 0.00001 0.00002 -0.00004 -0.00002 1.89884 A32 1.88759 -0.00001 -0.00002 -0.00006 -0.00008 1.88751 A33 1.92412 0.00000 -0.00002 0.00006 0.00004 1.92416 A34 1.92626 0.00000 0.00002 -0.00004 -0.00002 1.92624 A35 1.93168 -0.00001 0.00000 -0.00003 -0.00004 1.93165 A36 1.89681 0.00000 0.00000 0.00002 0.00002 1.89683 A37 1.89490 0.00000 0.00001 0.00001 0.00001 1.89491 A38 1.88915 0.00000 0.00000 -0.00002 -0.00001 1.88914 A39 1.97962 -0.00001 -0.00001 0.00001 0.00000 1.97962 A40 2.13576 -0.00003 -0.00011 0.00006 -0.00005 2.13571 A41 2.16748 0.00004 0.00011 -0.00006 0.00005 2.16753 A42 1.93157 0.00001 0.00003 -0.00001 0.00002 1.93159 A43 2.10551 0.00000 -0.00004 0.00003 -0.00001 2.10550 A44 2.24581 0.00000 0.00001 -0.00002 -0.00001 2.24580 A45 1.98896 -0.00001 -0.00004 0.00003 -0.00001 1.98895 A46 2.08748 0.00001 0.00001 0.00002 0.00002 2.08750 A47 2.20666 0.00000 0.00003 -0.00004 -0.00001 2.20664 A48 2.11639 0.00000 0.00000 -0.00001 -0.00001 2.11638 A49 2.09593 0.00000 0.00002 -0.00001 0.00001 2.09594 A50 2.07086 0.00000 -0.00002 0.00003 0.00000 2.07086 A51 2.11075 0.00000 0.00001 -0.00001 0.00000 2.11075 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07538 0.00000 -0.00001 0.00001 0.00000 2.07538 A54 2.09303 0.00000 0.00001 -0.00002 -0.00001 2.09302 A55 2.09989 0.00000 0.00001 -0.00001 0.00000 2.09989 A56 2.09022 0.00000 -0.00002 0.00003 0.00002 2.09024 A57 2.09606 0.00001 0.00001 -0.00001 0.00000 2.09606 A58 2.09902 -0.00001 0.00001 -0.00003 -0.00003 2.09899 A59 2.08811 0.00000 -0.00002 0.00004 0.00003 2.08813 A60 2.09396 0.00000 0.00001 -0.00003 -0.00002 2.09393 A61 2.09027 0.00000 -0.00001 0.00003 0.00002 2.09029 A62 2.09896 0.00000 0.00000 0.00000 0.00001 2.09896 A63 2.10961 0.00000 0.00001 -0.00001 0.00001 2.10962 A64 2.08194 0.00000 0.00000 -0.00001 -0.00001 2.08194 A65 2.09161 0.00000 -0.00001 0.00001 0.00000 2.09160 A66 2.10346 0.00001 -0.00001 0.00006 0.00005 2.10351 A67 2.14002 -0.00002 0.00000 -0.00005 -0.00006 2.13996 A68 2.03961 0.00001 0.00001 -0.00001 0.00001 2.03962 A69 2.09447 0.00000 -0.00002 0.00001 0.00000 2.09446 A70 2.08885 0.00000 0.00001 0.00000 0.00001 2.08886 A71 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A72 2.07017 0.00000 -0.00001 0.00001 -0.00001 2.07016 A73 2.07471 0.00000 -0.00001 0.00002 0.00001 2.07472 A74 2.13831 0.00000 0.00003 -0.00003 0.00000 2.13831 A75 2.06205 0.00000 -0.00002 0.00002 0.00000 2.06205 A76 2.09892 0.00000 0.00002 -0.00002 0.00000 2.09892 A77 2.12222 0.00000 0.00000 0.00000 -0.00001 2.12221 A78 2.08033 0.00000 0.00001 -0.00002 -0.00001 2.08033 A79 2.12197 0.00000 -0.00001 0.00001 0.00000 2.12197 A80 2.08088 0.00000 0.00000 0.00001 0.00001 2.08088 A81 2.08182 -0.00001 0.00000 -0.00004 -0.00004 2.08178 A82 2.04976 0.00002 0.00001 0.00002 0.00004 2.04980 A83 2.15160 0.00000 -0.00002 0.00002 0.00000 2.15161 A84 3.14076 -0.00005 -0.00051 -0.00040 -0.00091 3.13985 A85 3.14431 -0.00004 -0.00026 -0.00099 -0.00125 3.14306 D1 0.00036 0.00000 -0.00017 0.00024 0.00007 0.00043 D2 3.11555 -0.00001 -0.00024 0.00015 -0.00010 3.11545 D3 0.00632 0.00001 0.00018 -0.00021 -0.00004 0.00628 D4 -3.11155 0.00000 -0.00001 -0.00002 -0.00003 -3.11158 D5 1.22262 0.00000 -0.00019 0.00012 -0.00007 1.22255 D6 -0.88262 -0.00001 -0.00018 0.00005 -0.00013 -0.88275 D7 -2.97969 -0.00001 -0.00019 0.00004 -0.00015 -2.97984 D8 0.00160 0.00000 0.00003 -0.00008 -0.00004 0.00156 D9 3.11869 0.00000 -0.00017 0.00012 -0.00005 3.11864 D10 -0.00296 0.00000 -0.00003 0.00005 0.00002 -0.00295 D11 -3.13647 0.00000 0.00005 0.00004 0.00008 -3.13639 D12 -3.11710 0.00000 0.00020 -0.00016 0.00003 -3.11706 D13 0.03258 0.00000 0.00027 -0.00018 0.00009 0.03268 D14 -1.56686 0.00000 -0.00009 0.00007 -0.00002 -1.56687 D15 2.57169 0.00000 -0.00007 0.00012 0.00005 2.57174 D16 0.53302 0.00000 -0.00010 0.00014 0.00004 0.53306 D17 1.54462 -0.00001 -0.00034 0.00031 -0.00003 1.54459 D18 -0.60003 0.00000 -0.00032 0.00036 0.00004 -0.59999 D19 -2.63869 0.00000 -0.00035 0.00037 0.00002 -2.63867 D20 0.00021 0.00000 -0.00002 0.00008 0.00006 0.00027 D21 3.13409 0.00000 -0.00002 0.00004 0.00001 3.13410 D22 -0.00192 0.00000 0.00000 -0.00005 -0.00004 -0.00196 D23 -3.13565 0.00000 0.00000 -0.00001 0.00000 -3.13566 D24 0.00285 0.00000 0.00002 0.00000 0.00001 0.00286 D25 3.13601 0.00000 -0.00007 0.00001 -0.00005 3.13596 D26 -0.00697 0.00000 0.00011 -0.00019 -0.00007 -0.00704 D27 -3.12160 0.00000 0.00019 -0.00010 0.00009 -3.12151 D28 0.01215 0.00000 0.00003 0.00002 0.00004 0.01219 D29 3.14003 0.00000 -0.00001 0.00009 0.00007 3.14011 D30 0.90211 -0.00001 -0.00008 0.00020 0.00013 0.90223 D31 3.01620 0.00002 -0.00002 0.00028 0.00026 3.01646 D32 -1.14843 0.00000 -0.00003 0.00012 0.00009 -1.14834 D33 3.03332 -0.00001 -0.00015 0.00023 0.00008 3.03340 D34 -1.13577 0.00001 -0.00009 0.00031 0.00021 -1.13556 D35 0.98279 -0.00001 -0.00010 0.00015 0.00005 0.98283 D36 -1.16402 -0.00001 -0.00004 0.00012 0.00008 -1.16393 D37 0.95008 0.00001 0.00002 0.00020 0.00022 0.95029 D38 3.06863 0.00000 0.00001 0.00004 0.00005 3.06868 D39 -1.04959 0.00000 -0.00012 0.00005 -0.00007 -1.04966 D40 1.08627 0.00001 -0.00010 0.00015 0.00005 1.08632 D41 -3.13378 0.00001 -0.00011 0.00009 -0.00003 -3.13381 D42 3.12148 -0.00001 -0.00013 -0.00003 -0.00016 3.12132 D43 -1.02585 -0.00001 -0.00011 0.00007 -0.00004 -1.02589 D44 1.03728 -0.00001 -0.00012 0.00001 -0.00011 1.03717 D45 1.01016 0.00000 -0.00013 0.00017 0.00003 1.01019 D46 -3.13717 0.00001 -0.00011 0.00027 0.00016 -3.13701 D47 -1.07404 0.00001 -0.00013 0.00021 0.00008 -1.07395 D48 -0.01632 0.00001 -0.00001 0.00009 0.00008 -0.01625 D49 3.14065 0.00001 0.00006 0.00010 0.00016 3.14081 D50 2.06673 0.00000 -0.00003 0.00012 0.00009 2.06682 D51 -1.05948 0.00000 0.00004 0.00013 0.00017 -1.05931 D52 -2.10998 -0.00001 -0.00007 0.00002 -0.00005 -2.11002 D53 1.04700 -0.00001 0.00000 0.00003 0.00003 1.04703 D54 1.00587 0.00001 -0.00016 0.00021 0.00004 1.00591 D55 3.10146 0.00001 -0.00017 0.00025 0.00008 3.10153 D56 -1.09082 0.00001 -0.00016 0.00018 0.00003 -1.09080 D57 -1.14401 -0.00001 -0.00028 0.00019 -0.00009 -1.14410 D58 0.95157 -0.00001 -0.00028 0.00023 -0.00005 0.95152 D59 3.04248 -0.00001 -0.00027 0.00016 -0.00011 3.04237 D60 3.07961 0.00000 -0.00023 0.00022 -0.00001 3.07960 D61 -1.10799 0.00000 -0.00024 0.00026 0.00002 -1.10797 D62 0.98292 0.00000 -0.00022 0.00020 -0.00003 0.98289 D63 2.35497 0.00000 0.00055 -0.00042 0.00012 2.35509 D64 -0.81592 0.00000 0.00047 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-0.00004 0.00347 D83 0.00799 0.00000 -0.00002 0.00001 -0.00001 0.00798 D84 -3.14131 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D85 0.00611 0.00000 -0.00002 0.00001 -0.00001 0.00611 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D87 -3.11634 0.00000 -0.00003 0.00003 0.00000 -3.11635 D88 0.01582 0.00000 -0.00002 0.00002 0.00000 0.01582 D89 3.14068 0.00000 -0.00001 0.00002 0.00001 3.14070 D90 0.00182 0.00000 0.00000 0.00002 0.00001 0.00184 D91 0.00847 0.00000 -0.00002 0.00003 0.00001 0.00847 D92 -3.13039 0.00000 -0.00002 0.00003 0.00001 -3.13038 D93 3.13960 0.00000 0.00001 -0.00003 -0.00002 3.13958 D94 0.00081 0.00000 -0.00001 0.00000 -0.00001 0.00080 D95 -0.00473 0.00000 0.00001 -0.00003 -0.00002 -0.00475 D96 3.13967 0.00000 -0.00001 0.00000 -0.00001 3.13966 D97 -0.00025 0.00000 0.00000 0.00001 0.00002 -0.00023 D98 -3.13410 0.00000 -0.00002 0.00003 0.00002 -3.13408 D99 3.13852 0.00000 0.00002 -0.00002 0.00001 3.13853 D100 0.00467 0.00000 0.00000 0.00001 0.00001 0.00468 D101 -3.12798 0.00000 0.00004 0.00001 0.00005 -3.12793 D102 0.01014 0.00000 0.00003 0.00006 0.00010 0.01024 D103 -0.00092 0.00000 -0.00003 0.00000 -0.00003 -0.00094 D104 3.13721 0.00000 -0.00003 0.00005 0.00002 3.13723 D105 -0.01201 0.00000 -0.00008 0.00003 -0.00005 -0.01206 D106 3.12764 0.00000 -0.00002 -0.00001 -0.00003 3.12761 D107 -3.13875 0.00000 -0.00001 0.00004 0.00003 -3.13872 D108 0.00090 0.00000 0.00005 0.00000 0.00005 0.00095 D109 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D110 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00035 D111 0.00416 0.00000 0.00000 -0.00005 -0.00005 0.00411 D112 -3.13773 0.00000 0.00000 -0.00007 -0.00007 -3.13780 D113 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D114 -0.00088 0.00000 0.00001 -0.00001 -0.00001 -0.00089 D115 0.00025 0.00000 0.00002 0.00003 0.00005 0.00030 D116 3.14101 0.00000 0.00001 0.00001 0.00001 3.14103 D117 -0.00029 0.00000 -0.00001 -0.00003 -0.00004 -0.00032 D118 -3.14086 0.00000 -0.00001 -0.00004 -0.00004 -3.14090 D119 -3.14104 0.00000 0.00001 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00001 -0.00001 0.00000 0.00157 D121 3.13938 0.00000 0.00002 -0.00002 0.00000 3.13938 D122 -0.00030 0.00000 -0.00003 0.00001 -0.00001 -0.00032 D123 -0.00321 0.00000 0.00002 -0.00002 0.00001 -0.00320 D124 3.14029 0.00000 -0.00003 0.00002 -0.00001 3.14028 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002848 0.000006 NO RMS Displacement 0.000475 0.000004 NO Predicted change in Energy=-7.550266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975928 7.971904 6.694858 2 9 0 -2.023008 10.807878 2.783059 3 9 0 2.362307 9.383490 -0.107304 4 8 0 1.105361 8.436603 4.439702 5 7 0 1.124037 11.225774 5.093182 6 7 0 2.124564 10.947393 5.973450 7 7 0 2.720388 12.659254 4.604227 8 7 0 -0.484889 7.370772 6.500780 9 7 0 3.755531 4.180036 12.021199 10 6 0 3.051375 11.831947 5.636517 11 6 0 1.503553 12.245233 4.289195 12 6 0 -0.102979 10.449861 5.096490 13 6 0 -0.046609 9.201118 4.157481 14 6 0 -1.343682 8.329508 4.369119 15 6 0 -1.355966 7.094649 3.444145 16 6 0 -1.464391 7.883272 5.807306 17 6 0 -2.188277 7.269846 8.063053 18 6 0 -0.866261 7.021984 7.786930 19 6 0 2.976221 4.664882 11.305702 20 6 0 0.122611 6.426275 8.703354 21 6 0 -0.117799 6.349876 10.086758 22 6 0 0.810728 5.772487 10.941480 23 6 0 2.014565 5.260736 10.426580 24 6 0 2.269712 5.340092 9.047567 25 6 0 1.332099 5.916861 8.200400 26 6 0 0.062991 9.653780 2.698035 27 6 0 1.178423 9.305991 1.927921 28 6 0 1.274384 9.736022 0.610198 29 6 0 0.294672 10.512996 0.005067 30 6 0 -0.822546 10.868326 0.760045 31 6 0 -0.915363 10.437124 2.075994 32 1 0 3.996904 11.886927 6.158219 33 1 0 0.870383 12.647104 3.511138 34 1 0 0.967412 8.025346 5.314540 35 1 0 -2.208338 8.954911 4.133053 36 1 0 -2.738713 7.062952 8.968569 37 1 0 -1.030660 6.760841 10.504532 38 1 0 0.616317 5.721666 12.007101 39 1 0 3.198525 4.947572 8.648446 40 1 0 1.528055 5.970638 7.136273 41 1 0 1.964514 8.704788 2.364645 42 1 0 0.407284 10.828724 -1.025587 43 1 0 -1.620553 11.472405 0.343438 44 1 0 -0.930537 11.099870 4.808760 45 1 0 -0.255400 10.125904 6.126406 46 1 0 -0.467111 6.484368 3.616776 47 1 0 -2.242456 6.484310 3.636090 48 1 0 -1.370813 7.398715 2.395069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924731 0.000000 3 F 8.761207 5.441882 0.000000 4 O 4.686000 4.260763 4.811629 0.000000 5 N 5.473824 3.926219 5.654413 2.864762 0.000000 6 N 5.948865 5.234541 6.283143 3.113715 1.361405 7 N 7.667464 5.407777 5.749555 4.523954 2.200517 8 N 2.569883 5.291593 7.471569 2.812994 4.408063 9 N 9.384068 12.753943 13.270931 9.089603 10.225684 10 C 7.235220 5.911032 6.281818 4.092395 2.092197 11 C 6.641860 4.095249 5.315659 3.832345 1.352673 12 C 4.116903 3.027648 5.856130 2.438168 1.451764 13 C 4.065730 2.894282 4.901482 1.411087 2.518964 14 C 2.863768 3.019833 5.906234 2.452399 3.873276 15 C 3.736441 3.830150 5.628245 2.974912 5.092733 16 C 1.755092 4.243990 7.202562 2.963131 4.287454 17 C 1.727784 6.357934 9.588016 5.033691 5.953228 18 C 2.558450 6.380422 8.849820 4.134293 5.374888 19 C 8.223403 11.634609 12.365228 8.054064 9.223410 20 C 4.002996 7.671507 9.559762 4.815178 6.088628 21 C 4.722802 8.766278 10.921202 6.143272 7.088888 22 C 6.100001 9.997253 11.726994 7.032599 8.002443 23 C 6.795675 10.271134 11.317276 6.837798 8.051078 24 C 6.322849 9.357788 10.008462 5.672435 7.182687 25 C 5.004893 8.032831 9.060729 4.532478 6.154888 26 C 5.295123 2.385491 3.637285 2.366739 3.055112 27 C 6.462361 3.638144 2.355787 2.658988 3.702351 28 C 7.628916 4.091821 1.350061 4.047488 4.726428 29 C 7.868118 3.629853 2.358713 4.963327 5.204307 30 C 6.946101 2.353157 3.619436 4.813520 4.763720 31 C 5.626468 1.365386 4.076770 3.697637 3.726197 32 H 8.014723 6.985370 6.942326 4.818616 3.134453 33 H 6.840152 3.504934 5.096090 4.318074 2.141818 34 H 4.178285 4.805569 5.760788 0.976475 3.211896 35 H 2.849271 2.300069 6.249408 3.367978 4.145285 36 H 2.460128 7.266171 10.666620 6.097086 6.875213 37 H 4.445712 8.774076 11.445592 6.644767 7.339009 38 H 6.796155 10.859030 12.775611 8.054537 8.851850 39 H 7.147515 9.798488 9.850878 5.853905 7.507278 40 H 4.948311 7.413462 8.050649 3.678471 5.652779 41 H 6.610282 4.527515 2.594111 2.261842 3.808765 42 H 8.900158 4.518024 2.598858 6.006575 6.173388 43 H 7.377742 2.560335 4.519945 5.781529 5.491235 44 H 4.186307 2.319961 6.160882 3.372547 2.077985 45 H 3.516267 3.842850 6.801669 2.747795 2.044532 46 H 4.240462 4.669973 5.502662 2.638389 5.214639 47 H 3.479508 4.412376 6.604702 3.957918 5.994821 48 H 4.625270 3.492605 4.912982 3.374784 5.305702 6 7 8 9 10 6 N 0.000000 7 N 2.271617 0.000000 8 N 4.458648 6.468288 0.000000 9 N 9.221304 11.312830 7.657480 0.000000 10 C 1.324741 1.363675 5.757968 9.990584 0.000000 11 C 2.215121 1.323385 5.710112 11.397487 2.093283 12 C 2.445106 3.618720 3.405683 10.106949 3.485934 13 C 3.325840 4.451354 3.005546 10.074999 4.325079 14 C 4.632055 5.942949 2.490116 10.088331 5.761068 15 C 5.775388 6.994803 3.190303 10.401357 6.831774 16 C 4.721975 6.462955 1.304985 8.920427 6.001113 17 C 6.040811 8.068716 2.313528 7.780920 7.358994 18 C 5.257621 7.400842 1.386103 6.882345 6.565660 19 C 8.284212 10.434806 6.510638 1.163760 9.138497 20 C 5.648070 7.899450 2.472340 5.408493 6.870549 21 C 6.563890 8.827327 3.746495 4.842826 7.739601 22 C 7.292951 9.551708 4.894176 3.517607 8.359438 23 C 7.223609 9.441188 5.109934 2.596477 8.197591 24 C 6.396334 8.574177 4.265866 3.520778 7.374988 25 C 5.558197 7.766573 2.881668 4.846452 6.672155 26 C 4.080669 4.441643 4.469135 11.424452 4.723295 27 C 4.467179 4.559017 5.236670 11.609960 4.862312 28 C 5.563695 5.156402 6.586988 12.931977 5.728393 29 C 6.257700 5.625193 7.257794 14.016825 6.407204 30 C 5.989265 5.526078 6.730745 13.874639 6.302047 31 C 4.969074 4.954645 5.400607 12.644189 5.509796 32 H 2.102979 2.154268 6.371772 9.686536 1.081306 33 H 3.244221 2.148839 6.214049 12.346516 3.152529 34 H 3.211156 5.005055 1.986155 8.218230 4.351642 35 H 5.111857 6.183566 3.329550 10.981349 6.180802 36 H 6.907321 8.953651 3.356256 7.733367 8.207984 37 H 6.929167 9.147416 4.086553 5.645216 8.128758 38 H 8.123298 10.361456 5.852502 3.497354 9.156931 39 H 6.656338 8.720915 4.904275 3.503546 7.515849 40 H 5.145490 7.250551 2.533017 5.659542 6.238967 41 H 4.251866 4.607046 4.988666 10.813425 4.654625 42 H 7.207611 6.355793 8.330643 15.021134 7.237493 43 H 6.782225 6.197314 7.485050 14.780089 7.069148 44 H 3.273132 3.975269 4.119187 11.039140 4.132401 45 H 2.522393 4.194067 2.789906 9.283831 3.753043 46 H 5.673560 7.018862 3.017202 9.683748 6.712354 47 H 6.667325 7.981042 3.475817 10.563882 7.786114 48 H 6.133155 7.020796 4.200298 11.371090 7.050977 11 12 13 14 15 11 C 0.000000 12 C 2.540871 0.000000 13 C 3.418623 1.563418 0.000000 14 C 4.842111 2.562092 1.576989 0.000000 15 C 5.951426 3.944321 2.580790 1.542921 0.000000 16 C 5.489996 2.991001 2.543374 1.510655 2.493635 17 C 7.254384 4.823014 4.854900 3.934637 4.696567 18 C 6.718073 4.423959 4.312002 3.690391 4.370913 19 C 10.433688 9.027833 8.989550 8.955849 9.299231 20 C 7.433174 5.408291 5.328542 4.955593 5.503834 21 C 8.425898 6.458551 6.579588 6.173583 6.797945 22 C 9.307489 7.541658 7.649392 7.373993 7.915347 23 C 9.311918 7.734395 7.686134 7.575488 7.967315 24 C 8.420812 6.881164 6.647241 6.624281 6.900895 25 C 7.441452 5.678186 5.388170 5.259219 5.588814 26 C 3.364912 2.532563 1.531958 2.554398 3.019813 27 C 3.784239 3.604200 2.546102 3.643348 3.689457 28 C 4.459112 4.746948 3.822873 4.791873 4.682611 29 C 4.776587 5.107318 4.368070 5.147502 5.122203 30 C 4.445391 4.415613 3.863189 4.443264 4.661498 31 C 3.744151 3.127863 2.571970 3.143871 3.638421 32 H 3.136628 4.472300 5.250383 6.661680 7.680192 33 H 1.080637 2.879001 3.624010 4.927459 5.982547 34 H 4.375640 2.659241 1.936354 2.515451 3.124525 35 H 4.962734 2.756015 2.175841 1.092925 2.159099 36 H 8.170031 5.780247 5.913185 4.970434 5.694933 37 H 8.667826 6.611836 6.870835 6.340504 7.075756 38 H 10.144465 8.404151 8.611771 8.305492 8.893773 39 H 8.667863 7.334270 6.985150 7.098012 7.241414 40 H 6.890355 5.185020 4.667845 4.633388 4.817965 41 H 4.055999 3.844839 2.739565 3.886247 3.844925 42 H 5.608494 6.154976 5.451542 6.197969 6.085299 43 H 5.091787 5.093145 4.709879 5.114740 5.371139 44 H 2.739817 1.090940 2.193342 2.835292 4.252641 45 H 3.310711 1.090370 2.185289 2.738514 4.194553 46 H 6.125620 4.248210 2.801770 2.176910 1.091929 47 H 6.902706 4.736637 3.531946 2.179422 1.093262 48 H 5.944613 4.267853 2.847502 2.182656 1.092354 16 17 18 19 20 16 C 0.000000 17 C 2.447181 0.000000 18 C 2.240198 1.373101 0.000000 19 C 7.765914 6.631188 5.718597 0.000000 20 C 3.609503 2.542008 1.473964 4.244739 0.000000 21 C 4.741131 3.037862 2.510205 3.728001 1.406215 22 C 5.999277 4.418310 3.784801 2.459432 2.431081 23 C 6.349686 5.223663 4.285895 1.432718 2.812023 24 C 5.559728 4.956499 3.775221 2.460536 2.430703 25 C 4.173012 3.773921 2.495003 3.730079 1.405462 26 C 3.890394 6.287668 5.804026 10.366674 6.817932 27 C 4.904918 7.288374 6.612519 10.616720 7.437337 28 C 6.159831 8.580041 7.965793 11.958533 8.819307 29 C 6.608762 9.034058 8.607690 13.003672 9.612029 30 C 5.898929 8.255192 8.010828 12.811097 9.149934 31 C 4.554809 6.891795 6.654351 11.560740 7.815766 32 H 6.780719 7.949988 7.068999 8.927279 7.162862 33 H 5.780801 7.680510 7.276009 11.353662 8.137382 34 H 2.485291 4.252467 3.237562 7.156958 3.841195 35 H 2.122497 4.276067 4.346055 9.835186 5.719701 36 H 3.505767 1.079697 2.214503 6.623700 2.943276 37 H 4.848907 2.749542 2.735065 4.592387 2.164767 38 H 6.887622 5.081154 4.658187 2.679160 3.413936 39 H 6.199451 5.895191 4.644123 2.681481 3.413330 40 H 3.791973 4.044501 2.694705 4.602860 2.153745 41 H 4.927900 7.195595 6.343997 9.863411 6.983083 42 H 7.672502 10.099798 9.683680 14.023305 10.682457 43 H 6.539122 8.807739 8.705215 13.698318 9.919185 44 H 3.410073 5.180870 5.050028 9.943947 6.174097 45 H 2.567662 3.955210 3.572788 8.190924 4.524468 46 H 2.783868 4.832056 4.223569 8.618970 5.120978 47 H 2.697528 4.496444 4.405960 9.453458 5.592323 48 H 3.447741 5.728080 5.428505 10.284450 6.555182 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418405 1.405786 0.000000 24 C 2.792811 2.429507 1.404661 0.000000 25 C 2.418275 2.793956 2.419118 1.389055 0.000000 26 C 8.095782 9.142097 9.101531 7.987119 6.771353 27 C 8.774134 9.688400 9.449360 8.222446 7.131186 28 C 10.159200 11.075197 10.813760 9.565777 8.497087 29 C 10.915228 11.930796 11.796279 10.603138 9.453264 30 C 10.387523 11.502034 11.529794 10.431033 9.193388 31 C 9.028513 10.165386 10.252402 9.204742 7.936763 32 H 7.938712 8.391525 8.127422 7.361562 6.849334 33 H 9.158076 10.122940 10.182874 9.273759 8.215749 34 H 5.172906 6.063199 5.905298 4.779338 3.592617 35 H 6.826651 8.099214 8.431388 7.567846 6.189326 36 H 2.937347 4.261010 5.288423 5.297056 4.298269 37 H 1.084778 2.135060 3.395554 3.877336 3.406458 38 H 2.149719 1.084401 2.160000 3.411473 3.878326 39 H 3.877268 3.411754 2.159072 1.084465 2.150305 40 H 3.399709 3.877296 3.400995 2.144921 1.083355 41 H 8.337426 9.137380 8.766914 7.488376 6.498348 42 H 11.992498 12.997654 12.835029 11.621625 10.492880 43 H 11.109944 12.276754 12.388246 11.335841 10.065489 44 H 7.147044 8.308024 8.621427 7.834802 6.594416 45 H 5.473729 6.578284 6.878524 6.149258 4.953549 46 H 6.480800 7.469333 7.350470 6.188138 4.956695 47 H 6.792891 7.949677 8.107411 7.138136 5.825150 48 H 7.863344 8.969107 8.974235 7.857931 6.572936 26 27 28 29 30 26 C 0.000000 27 C 1.399364 0.000000 28 C 2.415223 1.389435 0.000000 29 C 2.836196 2.436236 1.389140 0.000000 30 C 2.452571 2.794405 2.387819 1.394427 0.000000 31 C 1.399193 2.384392 2.726737 2.399725 1.387902 32 H 5.695216 5.700920 6.543627 7.311326 7.307867 33 H 3.205153 3.710053 4.129536 4.144682 3.687624 34 H 3.211833 3.626811 5.015125 5.901821 5.659497 35 H 2.776082 4.056601 5.014977 5.072766 4.118101 36 H 7.340404 8.363367 9.649488 10.072170 9.248375 37 H 8.396818 9.214992 10.585971 11.228265 10.576850 38 H 10.120592 10.712292 12.101136 12.927069 12.452096 39 H 8.208980 8.260876 9.552225 10.682430 10.651347 40 H 5.950622 6.194655 7.538708 8.544493 8.376691 41 H 2.151168 1.081717 2.148909 3.409634 3.875995 42 H 3.919744 3.411244 2.149803 1.083796 2.168532 43 H 3.418456 3.877912 3.386273 2.168650 1.084107 44 H 2.744710 3.995616 4.934540 4.992096 4.056768 45 H 3.475341 4.511693 5.737665 6.158182 5.447079 46 H 3.342195 3.677169 4.758737 5.463937 5.244648 47 H 4.029959 4.752066 5.665493 5.987625 5.432069 48 H 2.689405 3.217846 3.955482 4.264352 3.874545 31 32 33 34 35 31 C 0.000000 32 H 6.549569 0.000000 33 H 3.183164 4.166538 0.000000 34 H 4.455300 4.980104 4.962088 0.000000 35 H 2.846091 7.155630 4.847431 3.513601 0.000000 36 H 7.887791 8.748563 8.601854 5.292778 5.219485 37 H 9.196119 8.393069 9.336467 5.703270 6.840805 38 H 11.099931 9.145941 10.963924 7.086648 8.968454 39 H 9.500336 7.415746 9.544368 5.056233 8.104425 40 H 7.178176 6.484927 7.625571 2.802652 5.646756 41 H 3.373129 5.352366 4.248932 3.187120 4.539000 42 H 3.394488 8.100138 4.909464 6.954846 6.079821 43 H 2.137954 8.095636 4.197499 6.579637 4.587422 44 H 2.812023 5.169156 2.705748 3.648386 2.586542 45 H 4.115610 4.602641 3.803086 2.562565 3.026325 46 H 4.266055 7.454798 6.307089 2.704601 3.066268 47 H 4.451945 8.630123 6.905462 3.936399 2.520319 48 H 3.088879 7.944667 5.814994 3.792528 2.478666 36 37 38 39 40 36 H 0.000000 37 H 2.316872 0.000000 38 H 4.721011 2.459702 0.000000 39 H 6.310951 4.961755 4.306690 0.000000 40 H 4.770301 4.303094 4.961675 2.474631 0.000000 41 H 8.272109 8.888631 10.183005 7.424662 5.516748 42 H 11.133800 12.310930 13.999167 11.660442 9.564157 43 H 9.751228 11.215820 13.195287 11.609053 9.291166 44 H 6.072085 7.160936 9.117781 8.345244 6.145812 45 H 4.860701 5.576080 7.398633 6.716056 4.633226 46 H 5.842655 6.916300 8.494296 6.412201 4.078169 47 H 5.386691 6.980001 8.878516 7.555763 5.170290 48 H 6.722707 8.141620 9.957526 8.123526 5.737757 41 42 43 44 45 41 H 0.000000 42 H 4.292988 0.000000 43 H 4.959605 2.529956 0.000000 44 H 4.482347 5.991902 4.533653 0.000000 45 H 4.593303 7.216932 6.092571 1.772176 0.000000 46 H 3.522910 6.417908 6.076651 4.789410 4.427623 47 H 4.923991 6.901180 6.009110 4.939603 4.838520 48 H 3.582060 5.160182 4.567987 4.440529 4.754428 46 47 48 46 H 0.000000 47 H 1.775450 0.000000 48 H 1.773493 1.770884 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): 0.2277365 0.0713072 0.0647475 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 3103.3522345855 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000297 -0.000065 0.000124 Rot= 1.000000 0.000004 0.000005 -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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2764 2747. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3149 1513. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254490 A.U. after 7 cycles NFock= 7 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 0.000001763 0.000012287 0.000005350 2 9 -0.000002306 0.000000603 -0.000005034 3 9 0.000010923 -0.000001793 -0.000006792 4 8 0.000002013 0.000005050 -0.000027946 5 7 -0.000017455 0.000012646 -0.000010974 6 7 0.000005849 0.000005738 -0.000006770 7 7 0.000008595 -0.000000240 0.000002136 8 7 -0.000007203 0.000004814 0.000011755 9 7 -0.000004491 -0.000021564 -0.000011823 10 6 0.000003949 -0.000003384 0.000011018 11 6 -0.000007105 -0.000016754 0.000009057 12 6 -0.000004543 -0.000011484 0.000004595 13 6 -0.000005949 0.000008644 0.000000143 14 6 -0.000000108 -0.000003862 -0.000001125 15 6 0.000001126 0.000004582 0.000003297 16 6 0.000012653 -0.000018875 -0.000004049 17 6 -0.000002389 -0.000012258 -0.000014061 18 6 0.000005991 0.000007174 0.000002477 19 6 0.000010687 0.000037718 0.000027909 20 6 0.000004239 -0.000001642 -0.000000894 21 6 0.000000946 0.000003870 -0.000013474 22 6 0.000012540 -0.000010088 0.000000047 23 6 -0.000007823 -0.000014993 -0.000012374 24 6 -0.000002879 -0.000004091 0.000006620 25 6 -0.000014785 0.000005413 0.000003767 26 6 0.000002882 -0.000007467 0.000004468 27 6 0.000002664 0.000000404 -0.000001656 28 6 -0.000013565 0.000004311 0.000011068 29 6 0.000009234 -0.000004332 -0.000001587 30 6 0.000000779 -0.000001602 0.000004786 31 6 -0.000002907 0.000004453 0.000009163 32 1 0.000005949 0.000002200 0.000002693 33 1 -0.000006721 0.000002602 -0.000003575 34 1 -0.000003498 0.000001079 0.000006169 35 1 0.000000147 0.000008847 -0.000002315 36 1 -0.000003929 -0.000003598 0.000004072 37 1 -0.000005318 0.000002458 0.000000002 38 1 0.000000798 -0.000002619 0.000002540 39 1 0.000001440 -0.000001532 0.000000749 40 1 -0.000000652 0.000002319 -0.000006619 41 1 0.000003519 -0.000002396 0.000002198 42 1 0.000000669 0.000002080 -0.000003278 43 1 -0.000002946 0.000002967 -0.000001702 44 1 0.000002971 0.000007436 -0.000003405 45 1 0.000004776 0.000000625 0.000006529 46 1 0.000006541 -0.000003632 0.000000821 47 1 -0.000006770 -0.000005593 0.000001298 48 1 -0.000000301 0.000003477 -0.000005275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037718 RMS 0.000008199 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 0.000038681 RMS 0.000005430 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= -4.04D-08 DEPred=-7.55D-08 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.83D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00243 0.00341 0.00736 0.00912 Eigenvalues --- 0.00921 0.01051 0.01216 0.01538 0.01549 Eigenvalues --- 0.01736 0.01788 0.01845 0.02011 0.02020 Eigenvalues --- 0.02084 0.02092 0.02111 0.02122 0.02129 Eigenvalues --- 0.02130 0.02154 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02203 0.02219 0.02225 Eigenvalues --- 0.02283 0.02375 0.02440 0.02467 0.02838 Eigenvalues --- 0.03126 0.04278 0.04418 0.05085 0.05384 Eigenvalues --- 0.05497 0.05561 0.05680 0.05942 0.06560 Eigenvalues --- 0.07276 0.07918 0.08086 0.09733 0.12669 Eigenvalues --- 0.15239 0.15854 0.15972 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16021 0.16093 0.16640 0.17500 Eigenvalues --- 0.18537 0.19078 0.20230 0.22024 0.22139 Eigenvalues --- 0.22381 0.22776 0.23010 0.23342 0.23652 Eigenvalues --- 0.23795 0.24003 0.24382 0.24694 0.24927 Eigenvalues --- 0.25001 0.25007 0.25017 0.25150 0.25769 Eigenvalues --- 0.26625 0.27516 0.28142 0.28517 0.29129 Eigenvalues --- 0.30030 0.31921 0.32101 0.34081 0.34348 Eigenvalues --- 0.34489 0.34683 0.34768 0.34857 0.35167 Eigenvalues --- 0.35296 0.35348 0.35386 0.35425 0.35468 Eigenvalues --- 0.35561 0.35647 0.35804 0.35932 0.36124 Eigenvalues --- 0.37053 0.38107 0.40595 0.41159 0.41851 Eigenvalues --- 0.42424 0.42806 0.44705 0.44844 0.45000 Eigenvalues --- 0.45829 0.45950 0.46219 0.46450 0.46725 Eigenvalues --- 0.47057 0.47492 0.48145 0.49322 0.49933 Eigenvalues --- 0.50616 0.51775 0.52261 0.54293 0.58567 Eigenvalues --- 0.61731 0.63116 1.25319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.85531552D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56563 0.27736 0.08101 0.04082 0.03519 Iteration 1 RMS(Cart)= 0.00028565 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31664 0.00000 0.00001 0.00000 0.00002 3.31666 R2 3.26504 0.00000 0.00001 -0.00002 -0.00001 3.26502 R3 2.58021 0.00000 0.00000 -0.00001 -0.00001 2.58020 R4 2.55125 0.00001 0.00001 0.00002 0.00002 2.55127 R5 2.66657 -0.00001 -0.00001 0.00003 0.00001 2.66658 R6 1.84527 0.00001 0.00007 -0.00009 -0.00002 1.84525 R7 2.57268 0.00001 0.00000 0.00002 0.00002 2.57270 R8 2.55618 -0.00001 -0.00001 -0.00001 -0.00002 2.55616 R9 2.74344 0.00000 -0.00002 0.00002 0.00000 2.74344 R10 2.50340 0.00000 0.00000 -0.00001 0.00000 2.50339 R11 2.57697 0.00000 -0.00002 0.00003 0.00001 2.57698 R12 2.50083 0.00001 0.00000 0.00002 0.00002 2.50086 R13 2.46606 0.00000 -0.00002 0.00002 0.00000 2.46606 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 -0.00001 0.00001 0.00000 2.19919 R16 2.04337 0.00001 0.00002 -0.00001 0.00001 2.04338 R17 2.04211 0.00001 0.00002 -0.00002 0.00001 2.04211 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06158 0.00000 0.00002 -0.00002 0.00000 2.06158 R20 2.06050 0.00001 0.00002 -0.00002 0.00000 2.06050 R21 2.98008 0.00000 -0.00005 0.00005 0.00000 2.98007 R22 2.89498 -0.00001 -0.00001 -0.00001 -0.00002 2.89496 R23 2.91570 0.00000 0.00002 -0.00002 0.00000 2.91569 R24 2.85473 0.00001 0.00001 0.00001 0.00002 2.85474 R25 2.06533 0.00001 0.00002 -0.00002 0.00001 2.06534 R26 2.06345 0.00001 0.00003 -0.00002 0.00001 2.06345 R27 2.06597 0.00001 0.00003 -0.00003 0.00001 2.06597 R28 2.06425 0.00001 0.00003 -0.00003 0.00000 2.06425 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04033 0.00001 0.00002 -0.00002 0.00000 2.04034 R31 2.78539 0.00000 -0.00001 0.00001 0.00000 2.78539 R32 2.70744 0.00001 0.00002 -0.00001 0.00001 2.70745 R33 2.65736 -0.00001 -0.00001 0.00000 -0.00001 2.65736 R34 2.65594 -0.00001 -0.00002 0.00000 -0.00001 2.65593 R35 2.62263 0.00001 0.00000 0.00002 0.00002 2.62265 R36 2.04993 0.00001 0.00002 -0.00002 0.00000 2.04993 R37 2.65655 -0.00001 -0.00001 0.00000 -0.00001 2.65654 R38 2.04922 0.00000 0.00002 -0.00002 0.00000 2.04922 R39 2.65442 0.00000 -0.00001 0.00001 0.00000 2.65442 R40 2.62493 0.00001 0.00001 0.00001 0.00002 2.62495 R41 2.04934 0.00000 0.00002 -0.00002 0.00000 2.04934 R42 2.04724 0.00001 0.00002 -0.00001 0.00001 2.04725 R43 2.64441 0.00000 0.00000 0.00000 0.00001 2.64442 R44 2.64409 0.00000 0.00001 -0.00001 0.00000 2.64409 R45 2.62565 0.00000 0.00000 -0.00001 -0.00001 2.62564 R46 2.04415 0.00000 0.00001 0.00000 0.00000 2.04415 R47 2.62509 0.00000 -0.00001 0.00001 0.00000 2.62509 R48 2.63508 0.00001 0.00002 -0.00001 0.00001 2.63509 R49 2.04808 0.00000 0.00001 -0.00001 0.00000 2.04808 R50 2.62275 0.00000 0.00000 0.00001 0.00001 2.62276 R51 2.04867 0.00000 0.00002 -0.00002 0.00000 2.04867 A1 1.55812 0.00000 0.00000 0.00000 -0.00001 1.55811 A2 1.86715 -0.00001 -0.00005 0.00007 0.00001 1.86717 A3 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90945 A4 2.10643 0.00000 0.00002 -0.00003 -0.00001 2.10642 A5 2.26698 0.00000 -0.00002 0.00004 0.00002 2.26700 A6 1.78562 0.00001 0.00001 0.00002 0.00003 1.78565 A7 1.78603 0.00000 0.00001 0.00000 0.00001 1.78604 A8 1.96643 0.00000 0.00001 -0.00001 0.00001 1.96643 A9 2.01287 -0.00001 -0.00001 -0.00002 -0.00003 2.01284 A10 2.12117 0.00001 0.00001 0.00002 0.00002 2.12119 A11 2.14912 0.00000 0.00000 0.00000 0.00000 2.14912 A12 1.93079 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14579 0.00000 0.00003 -0.00005 -0.00002 2.14577 A14 2.20657 0.00000 -0.00002 0.00004 0.00002 2.20659 A15 1.97691 0.00000 -0.00001 -0.00001 -0.00002 1.97690 A16 1.89873 0.00000 -0.00003 -0.00001 -0.00004 1.89869 A17 1.85364 0.00000 -0.00002 0.00000 -0.00001 1.85363 A18 1.92287 0.00000 0.00003 -0.00004 0.00000 1.92286 A19 1.91245 0.00000 0.00000 0.00004 0.00004 1.91249 A20 1.89664 0.00000 0.00002 0.00001 0.00004 1.89667 A21 1.91990 0.00000 0.00000 0.00003 0.00002 1.91992 A22 1.92322 0.00000 -0.00002 0.00004 0.00003 1.92325 A23 1.86734 -0.00001 -0.00005 -0.00001 -0.00005 1.86729 A24 1.90837 -0.00001 -0.00001 0.00001 0.00000 1.90837 A25 1.91639 0.00001 0.00005 -0.00005 0.00000 1.91639 A26 1.92838 0.00001 0.00002 -0.00002 0.00001 1.92838 A27 1.94813 0.00000 0.00001 -0.00001 0.00001 1.94814 A28 1.93559 0.00001 0.00001 0.00003 0.00005 1.93563 A29 1.88121 -0.00001 -0.00002 -0.00003 -0.00005 1.88116 A30 1.91101 -0.00001 -0.00005 0.00005 0.00000 1.91101 A31 1.89884 0.00000 0.00001 -0.00001 0.00001 1.89885 A32 1.88751 0.00000 0.00003 -0.00005 -0.00002 1.88750 A33 1.92416 0.00000 -0.00002 0.00003 0.00001 1.92416 A34 1.92624 0.00000 0.00002 -0.00002 0.00000 1.92624 A35 1.93165 0.00000 0.00001 -0.00003 -0.00002 1.93163 A36 1.89683 0.00000 -0.00001 0.00002 0.00001 1.89684 A37 1.89491 0.00000 0.00000 0.00001 0.00001 1.89492 A38 1.88914 0.00000 0.00001 -0.00001 0.00000 1.88914 A39 1.97962 0.00000 0.00000 0.00000 0.00000 1.97961 A40 2.13571 -0.00002 -0.00002 -0.00005 -0.00007 2.13564 A41 2.16753 0.00002 0.00002 0.00005 0.00007 2.16760 A42 1.93159 0.00000 0.00000 0.00001 0.00001 1.93161 A43 2.10550 0.00000 -0.00001 0.00000 -0.00001 2.10549 A44 2.24580 0.00000 0.00001 -0.00001 0.00000 2.24580 A45 1.98895 0.00000 -0.00001 0.00000 -0.00001 1.98894 A46 2.08750 0.00000 -0.00001 0.00002 0.00001 2.08751 A47 2.20664 0.00000 0.00002 -0.00002 0.00000 2.20665 A48 2.11638 0.00000 0.00001 -0.00001 0.00000 2.11638 A49 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A50 2.07086 0.00000 -0.00001 0.00001 -0.00001 2.07086 A51 2.11075 0.00000 0.00001 0.00000 0.00000 2.11075 A52 2.09689 0.00000 0.00000 0.00000 -0.00001 2.09689 A53 2.07538 0.00000 0.00000 0.00001 0.00000 2.07538 A54 2.09302 0.00000 0.00001 -0.00001 0.00000 2.09302 A55 2.09989 0.00000 0.00001 0.00000 0.00001 2.09990 A56 2.09024 0.00000 -0.00002 0.00001 -0.00001 2.09023 A57 2.09606 0.00000 0.00001 -0.00001 0.00000 2.09605 A58 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D84 -3.14132 0.00000 0.00001 -0.00001 0.00000 -3.14131 D85 0.00611 0.00000 0.00000 0.00001 0.00001 0.00612 D86 3.13828 0.00000 0.00000 -0.00001 -0.00001 3.13827 D87 -3.11635 0.00000 -0.00001 0.00002 0.00001 -3.11634 D88 0.01582 0.00000 0.00000 0.00000 -0.00001 0.01582 D89 3.14070 0.00000 0.00000 -0.00005 -0.00005 3.14064 D90 0.00184 0.00000 0.00000 -0.00002 -0.00003 0.00181 D91 0.00847 0.00000 -0.00001 -0.00003 -0.00003 0.00844 D92 -3.13038 0.00000 -0.00001 0.00000 -0.00001 -3.13040 D93 3.13958 0.00000 0.00001 0.00004 0.00005 3.13963 D94 0.00080 0.00000 0.00000 0.00003 0.00002 0.00083 D95 -0.00475 0.00000 0.00001 0.00002 0.00003 -0.00472 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00023 0.00000 -0.00001 -0.00001 -0.00001 -0.00025 D98 -3.13408 0.00000 -0.00002 0.00000 -0.00002 -3.13410 D99 3.13853 0.00000 0.00001 0.00001 0.00002 3.13855 D100 0.00468 0.00000 -0.00001 0.00001 0.00001 0.00469 D101 -3.12793 0.00000 -0.00001 0.00004 0.00004 -3.12790 D102 0.01024 0.00000 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0.00001 0.00000 0.00001 0.00158 D121 3.13938 0.00000 0.00001 0.00001 0.00003 3.13941 D122 -0.00032 0.00000 -0.00001 -0.00001 -0.00002 -0.00034 D123 -0.00320 0.00000 0.00001 0.00002 0.00003 -0.00318 D124 3.14028 0.00000 -0.00001 -0.00001 -0.00002 3.14026 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001512 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-3.016692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975966 7.971652 6.694806 2 9 0 -2.022994 10.807944 2.783173 3 9 0 2.362273 9.383562 -0.107302 4 8 0 1.105417 8.436567 4.439589 5 7 0 1.124146 11.225817 5.093005 6 7 0 2.124829 10.947472 5.973121 7 7 0 2.720477 12.659197 4.603681 8 7 0 -0.484825 7.370860 6.500924 9 7 0 3.755439 4.179721 12.021218 10 6 0 3.051616 11.831973 5.635995 11 6 0 1.503565 12.245186 4.288879 12 6 0 -0.102840 10.449857 5.096533 13 6 0 -0.046569 9.201122 4.157504 14 6 0 -1.343663 8.329560 4.369201 15 6 0 -1.356112 7.094776 3.444131 16 6 0 -1.464338 7.883223 5.807369 17 6 0 -2.188425 7.269316 8.062913 18 6 0 -0.866299 7.021834 7.786979 19 6 0 2.976204 4.665137 11.306021 20 6 0 0.122562 6.426202 8.703465 21 6 0 -0.118020 6.349592 10.086825 22 6 0 0.810512 5.772282 10.941614 23 6 0 2.014522 5.260845 10.426823 24 6 0 2.269829 5.340395 9.047852 25 6 0 1.332211 5.917083 8.200622 26 6 0 0.062978 9.653801 2.698071 27 6 0 1.178397 9.306014 1.927932 28 6 0 1.274352 9.736088 0.610227 29 6 0 0.294646 10.513095 0.005129 30 6 0 -0.822550 10.868436 0.760143 31 6 0 -0.915360 10.437206 2.076087 32 1 0 3.997237 11.886972 6.157537 33 1 0 0.870253 12.647025 3.510916 34 1 0 0.967626 8.025413 5.314487 35 1 0 -2.208282 8.955062 4.133247 36 1 0 -2.738961 7.062151 8.968309 37 1 0 -1.031022 6.760327 10.504519 38 1 0 0.615974 5.721301 12.007202 39 1 0 3.198778 4.948116 8.648816 40 1 0 1.528298 5.971031 7.136525 41 1 0 1.964478 8.704768 2.364620 42 1 0 0.407247 10.828853 -1.025518 43 1 0 -1.620547 11.472548 0.343562 44 1 0 -0.930440 11.099857 4.808906 45 1 0 -0.255066 10.125924 6.126485 46 1 0 -0.467240 6.484460 3.616569 47 1 0 -2.242591 6.484443 3.636159 48 1 0 -1.371120 7.398946 2.395089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924792 0.000000 3 F 8.761219 5.441900 0.000000 4 O 4.686132 4.260762 4.811518 0.000000 5 N 5.474146 3.926121 5.654207 2.864824 0.000000 6 N 5.949322 5.234469 6.282814 3.113770 1.361413 7 N 7.667812 5.407578 5.749040 4.523931 2.200520 8 N 2.569888 5.291614 7.471653 2.813131 4.408142 9 N 9.384094 12.754022 13.271091 9.089800 10.226011 10 C 7.235669 5.910913 6.281351 4.092415 2.092225 11 C 6.642122 4.095050 5.315325 3.832338 1.352661 12 C 4.117138 3.027681 5.856080 2.438195 1.451765 13 C 4.065816 2.894290 4.901467 1.411095 2.518953 14 C 2.863730 3.019828 5.906265 2.452427 3.873278 15 C 3.736271 3.830041 5.628287 2.974972 5.092736 16 C 1.755102 4.244037 7.202591 2.963217 4.287599 17 C 1.727777 6.358058 9.588081 5.033920 5.953770 18 C 2.558455 6.380489 8.849922 4.134508 5.375206 19 C 8.223423 11.634647 12.365452 8.054281 9.223569 20 C 4.002999 7.671566 9.559911 4.815414 6.088916 21 C 4.722789 8.766366 10.921404 6.143578 7.089343 22 C 6.100002 9.997340 11.727227 7.032903 8.002852 23 C 6.795689 10.271184 11.317487 6.838030 8.051290 24 C 6.322872 9.357811 10.008626 5.672586 7.182729 25 C 5.004910 8.032850 9.060856 4.532617 6.154936 26 C 5.295157 2.385491 3.637294 2.366689 3.054999 27 C 6.462379 3.638150 2.355792 2.658887 3.702198 28 C 7.628928 4.091828 1.350073 4.047383 4.726220 29 C 7.868139 3.629864 2.358722 4.963239 5.204087 30 C 6.946135 2.353163 3.619449 4.813456 4.763511 31 C 5.626510 1.365382 4.076792 3.697599 3.726029 32 H 8.015232 6.985257 6.941785 4.818637 3.134487 33 H 6.840298 3.504669 5.095863 4.318065 2.141798 34 H 4.178527 4.805604 5.760677 0.976464 3.211874 35 H 2.849213 2.300044 6.249468 3.367979 4.145183 36 H 2.460118 7.266325 10.666689 6.097341 6.875877 37 H 4.445675 8.774189 11.445810 6.645113 7.339607 38 H 6.796151 10.859134 12.775873 8.054874 8.852347 39 H 7.147544 9.798482 9.851016 5.853977 7.507158 40 H 4.948332 7.413439 8.050709 3.678473 5.652618 41 H 6.610292 4.527524 2.594109 2.261728 3.808665 42 H 8.900176 4.518034 2.598868 6.006485 6.173155 43 H 7.377786 2.560344 4.519956 5.781478 5.491031 44 H 4.186462 2.320017 6.160904 3.372569 2.077957 45 H 3.516699 3.842975 6.801594 2.747810 2.044523 46 H 4.240400 4.669843 5.502558 2.638434 5.214675 47 H 3.479217 4.412309 6.604784 3.957960 5.994827 48 H 4.625050 3.492394 4.913134 3.374889 5.305661 6 7 8 9 10 6 N 0.000000 7 N 2.271600 0.000000 8 N 4.458814 6.468385 0.000000 9 N 9.221757 11.313377 7.657470 0.000000 10 C 1.324739 1.363680 5.758129 9.991166 0.000000 11 C 2.215108 1.323397 5.710157 11.397882 2.093305 12 C 2.445104 3.618730 3.405649 10.107036 3.485952 13 C 3.325834 4.451281 3.005586 10.075104 4.325051 14 C 4.632112 5.942893 2.490171 10.088377 5.761089 15 C 5.775465 6.994706 3.190508 10.401534 6.831791 16 C 4.722204 6.463086 1.304983 8.920421 6.001320 17 C 6.041540 8.069351 2.313520 7.780957 7.359742 18 C 5.258094 7.401230 1.386102 6.882357 6.566143 19 C 8.284467 10.435122 6.510654 1.163761 9.138842 20 C 5.648515 7.899849 2.472344 5.408508 6.871033 21 C 6.564558 8.827970 3.746495 4.842922 7.740348 22 C 7.293554 9.552328 4.894188 3.517725 8.360144 23 C 7.223942 9.441555 5.109949 2.596482 8.198007 24 C 6.396429 8.574299 4.265882 3.520668 7.375131 25 C 5.558310 7.766684 2.881677 4.846381 6.672301 26 C 4.080535 4.441402 4.469183 11.424573 4.723112 27 C 4.466953 4.558671 5.236734 11.610100 4.862011 28 C 5.563398 5.155921 6.587057 12.932120 5.727979 29 C 6.257410 5.624686 7.257862 14.016957 6.406791 30 C 5.989026 5.525636 6.730800 13.874750 6.301706 31 C 4.968903 4.954321 5.400651 12.644292 5.509558 32 H 2.102994 2.154279 6.371975 9.687256 1.081309 33 H 3.244209 2.148862 6.214041 12.346852 3.152556 34 H 3.211128 5.004966 1.986376 8.218363 4.351584 35 H 5.111818 6.183413 3.329549 10.981344 6.180728 36 H 6.908206 8.954460 3.356251 7.733426 8.208916 37 H 6.930017 9.148240 4.086545 5.645362 8.129702 38 H 8.124016 10.362213 5.852512 3.497557 9.157781 39 H 6.656198 8.720818 4.904290 3.503341 7.515733 40 H 5.145320 7.250390 2.533017 5.659432 6.238809 41 H 4.251672 4.606782 4.988728 10.813578 4.654372 42 H 7.207296 6.355240 8.330717 15.021273 7.237036 43 H 6.781997 6.196874 7.485106 14.780196 7.068815 44 H 3.273116 3.975281 4.119092 11.039166 4.132414 45 H 2.522372 4.194075 2.789870 9.283822 3.753043 46 H 5.673679 7.018782 3.017535 9.684057 6.712401 47 H 6.667412 7.980961 3.475969 10.563963 7.786146 48 H 6.133189 7.020633 4.200499 11.371340 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540876 0.000000 13 C 3.418552 1.563419 0.000000 14 C 4.842034 2.562092 1.576987 0.000000 15 C 5.951308 3.944323 2.580794 1.542919 0.000000 16 C 5.490081 2.991082 2.543419 1.510664 2.493643 17 C 7.254888 4.823371 4.855063 3.934621 4.696419 18 C 6.718360 4.424105 4.312116 3.690424 4.370991 19 C 10.433892 9.027804 8.989640 8.955933 9.299539 20 C 7.433459 5.408379 5.328654 4.955646 5.504004 21 C 8.426373 6.458747 6.579755 6.173629 6.798055 22 C 9.307937 7.541809 7.649554 7.374059 7.915522 23 C 9.312167 7.734407 7.686237 7.575565 7.967587 24 C 8.420875 6.881067 6.647287 6.624365 6.901231 25 C 7.441505 5.678097 5.388205 5.259291 5.589119 26 C 3.364704 2.532552 1.531947 2.554394 3.019773 27 C 3.783984 3.604161 2.546083 3.643356 3.689467 28 C 4.458766 4.746901 3.822852 4.791890 4.682615 29 C 4.776205 5.107288 4.368056 5.147524 5.122171 30 C 4.445023 4.415594 3.863178 4.443282 4.661437 31 C 3.743854 3.127850 2.571964 3.143881 3.638357 32 H 3.136654 4.472322 5.250361 6.661722 7.680238 33 H 1.080641 2.879000 3.623932 4.927330 5.982360 34 H 4.375567 2.659197 1.936361 2.515577 3.124751 35 H 4.962555 2.755942 2.175807 1.092929 2.159106 36 H 8.170676 5.780686 5.913376 4.970410 5.694723 37 H 8.668448 6.612145 6.871042 6.340533 7.075776 38 H 10.145019 8.404360 8.611961 8.305555 8.893916 39 H 8.667758 7.334067 6.985143 7.098101 7.241817 40 H 6.890190 5.184791 4.667790 4.633455 4.818339 41 H 4.055832 3.844801 2.739547 3.886249 3.844962 42 H 5.608095 6.154944 5.451529 6.197995 6.085271 43 H 5.091422 5.093139 4.709876 5.114764 5.371065 44 H 2.739816 1.090941 2.193341 2.835250 4.252585 45 H 3.310718 1.090370 2.185318 2.738616 4.194661 46 H 6.125523 4.248229 2.801755 2.176917 1.091931 47 H 6.902601 4.736638 3.531949 2.179422 1.093265 48 H 5.944434 4.267832 2.847522 2.182639 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447174 0.000000 18 C 2.240200 1.373101 0.000000 19 C 7.765930 6.631207 5.718611 0.000000 20 C 3.609506 2.542009 1.473964 4.244753 0.000000 21 C 4.741133 3.037877 2.510204 3.728009 1.406213 22 C 5.999290 4.418332 3.784811 2.459428 2.431090 23 C 6.349699 5.223676 4.285905 1.432722 2.812033 24 C 5.559740 4.956499 3.775227 2.460542 2.430707 25 C 4.173015 3.773908 2.494999 3.730092 1.405455 26 C 3.890421 6.287774 5.804118 10.366796 6.818042 27 C 4.904938 7.288458 6.612616 10.616893 7.437469 28 C 6.159856 8.580112 7.965886 11.958716 8.819437 29 C 6.608800 9.034136 8.607780 13.003827 9.612146 30 C 5.898973 8.255285 8.010911 12.811207 9.150030 31 C 4.554852 6.891901 6.654432 11.560829 7.815854 32 H 6.780961 7.950825 7.069556 8.927727 7.163439 33 H 5.780815 7.680881 7.276201 11.353820 8.137582 34 H 2.485478 4.252786 3.237849 7.157118 3.841456 35 H 2.122493 4.276027 4.346038 9.835194 5.719690 36 H 3.505761 1.079699 2.214504 6.623722 2.943278 37 H 4.848904 2.749562 2.735058 4.592395 2.164761 38 H 6.887636 5.081183 4.658197 2.679147 3.413945 39 H 6.199462 5.895186 4.644127 2.681484 3.413332 40 H 3.791966 4.044474 2.694693 4.602879 2.153735 41 H 4.927904 7.195670 6.344095 9.863613 6.983228 42 H 7.672543 10.099870 9.683770 14.023473 10.682579 43 H 6.539178 8.807838 8.705297 13.698412 9.919275 44 H 3.410090 5.181132 5.050080 9.943843 6.174095 45 H 2.567855 3.955734 3.572985 8.190782 4.524530 46 H 2.783945 4.832024 4.223783 8.619450 5.121306 47 H 2.697484 4.496122 4.405937 9.453703 5.592400 48 H 3.447734 5.727916 5.428585 10.284827 6.555374 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418408 1.405779 0.000000 24 C 2.792806 2.429499 1.404660 0.000000 25 C 2.418263 2.793953 2.419124 1.389063 0.000000 26 C 8.095940 9.142264 9.101658 7.987201 6.771417 27 C 8.774318 9.688605 9.449531 8.222567 7.131280 28 C 10.159379 11.075399 10.813936 9.565909 8.497191 29 C 10.915385 11.930973 11.796431 10.603254 9.453358 30 C 10.387652 11.502175 11.529907 10.431116 9.193456 31 C 9.028636 10.165517 10.252498 9.204805 7.936815 32 H 7.939598 8.392380 8.127947 7.361761 6.849535 33 H 9.158435 10.123286 10.183062 9.273797 8.215770 34 H 5.173221 6.063485 5.905489 4.779443 3.592737 35 H 6.826622 8.099201 8.431394 7.567869 6.189342 36 H 2.937372 4.261039 5.288436 5.297051 4.298251 37 H 1.084779 2.135072 3.395559 3.877332 3.406445 38 H 2.149731 1.084400 2.159990 3.411463 3.878321 39 H 3.877261 3.411742 2.159067 1.084462 2.150313 40 H 3.399697 3.877295 3.401005 2.144934 1.083358 41 H 8.337632 9.137611 8.767110 7.488514 6.498452 42 H 11.992658 12.997837 12.835192 11.621754 10.492984 43 H 11.110061 12.276880 12.388346 11.335916 10.065554 44 H 7.147131 8.308073 8.621360 7.834653 6.594276 45 H 5.473916 6.578383 6.878439 6.149046 4.953366 46 H 6.481077 7.469681 7.350914 6.188640 4.957165 47 H 6.792870 7.949735 8.107609 7.138432 5.825413 48 H 7.863474 8.969317 8.974564 7.858334 6.573290 26 27 28 29 30 26 C 0.000000 27 C 1.399368 0.000000 28 C 2.415221 1.389431 0.000000 29 C 2.836193 2.436233 1.389138 0.000000 30 C 2.452563 2.794402 2.387819 1.394431 0.000000 31 C 1.399191 2.384400 2.726747 2.399737 1.387905 32 H 5.695028 5.700593 6.543168 7.310871 7.307505 33 H 3.204965 3.709871 4.129267 4.144336 3.687237 34 H 3.211801 3.626722 5.015033 5.901757 5.659466 35 H 2.776074 4.056621 5.015019 5.072817 4.118141 36 H 7.340531 8.363463 9.649568 10.072257 9.248483 37 H 8.397002 9.215199 10.586166 11.228439 10.576998 38 H 10.120784 10.712524 12.101365 12.927269 12.452257 39 H 8.209024 8.260962 9.552330 10.682522 10.651405 40 H 5.950616 6.194674 7.538748 8.544533 8.376713 41 H 2.151176 1.081719 2.148905 3.409631 3.875995 42 H 3.919743 3.411243 2.149806 1.083797 2.168536 43 H 3.418452 3.877910 3.386272 2.168652 1.084108 44 H 2.744737 3.995633 4.934560 4.992133 4.056807 45 H 3.475352 4.511642 5.737613 6.158172 5.447109 46 H 3.342079 3.677061 4.758605 5.463777 5.244488 47 H 4.029949 4.752101 5.665541 5.987653 5.432070 48 H 2.689388 3.217947 3.955564 4.264341 3.874447 31 32 33 34 35 31 C 0.000000 32 H 6.549326 0.000000 33 H 3.182837 4.166570 0.000000 34 H 4.455291 4.980051 4.962020 0.000000 35 H 2.846104 7.155579 4.847192 3.513683 0.000000 36 H 7.887918 8.749611 8.602347 5.293116 5.219440 37 H 9.196265 8.394172 9.336945 5.703637 6.840753 38 H 11.100081 9.146968 10.964360 7.086962 8.968433 39 H 9.500369 7.415640 9.544278 5.056238 8.104460 40 H 7.178177 6.484785 7.625415 2.802617 5.646782 41 H 3.373139 5.352079 4.248849 3.186997 4.539011 42 H 3.394500 8.099625 4.909110 6.954780 6.079880 43 H 2.137958 8.095279 4.197096 6.579626 4.587470 44 H 2.812052 5.169174 2.705735 3.648352 2.586414 45 H 4.115655 4.602645 3.803090 2.562511 3.026379 46 H 4.265923 7.454878 6.306921 2.704866 3.066278 47 H 4.451933 8.630187 6.905281 3.936607 2.520364 48 H 3.088770 7.944662 5.814736 3.792767 2.478615 36 37 38 39 40 36 H 0.000000 37 H 2.316915 0.000000 38 H 4.721052 2.459721 0.000000 39 H 6.310940 4.961749 4.306675 0.000000 40 H 4.770270 4.303079 4.961673 2.474648 0.000000 41 H 8.272197 8.888860 10.183267 7.424759 5.516761 42 H 11.133878 12.311103 13.999373 11.660551 9.564211 43 H 9.751344 11.215953 13.195430 11.609106 9.291193 44 H 6.072434 7.161120 9.117880 8.345015 6.145573 45 H 4.861316 5.576426 7.398800 6.715719 4.632894 46 H 5.842565 6.916488 8.494615 6.412765 4.078710 47 H 5.386275 6.979856 8.878522 7.556159 5.170664 48 H 6.722473 8.141643 9.957699 8.124017 5.738187 41 42 43 44 45 41 H 0.000000 42 H 4.292988 0.000000 43 H 4.959606 2.529955 0.000000 44 H 4.482359 5.991941 4.533701 0.000000 45 H 4.593223 7.216919 6.092630 1.772200 0.000000 46 H 3.522839 6.417744 6.076488 4.789375 4.427749 47 H 4.924032 6.901215 6.009104 4.939547 4.838633 48 H 3.582222 5.160174 4.567845 4.440434 4.754503 46 47 48 46 H 0.000000 47 H 1.775460 0.000000 48 H 1.773499 1.770885 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): 0.2277412 0.0713059 0.0647445 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 3103.3406694805 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.000022 -0.000077 0.000072 Rot= 1.000000 0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2122 1203. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3149 1513. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001970 -0.000008123 -0.000003061 2 9 -0.000002280 0.000002545 -0.000003731 3 9 0.000003275 0.000000218 -0.000002265 4 8 -0.000001792 0.000006252 -0.000022212 5 7 -0.000000902 0.000004896 0.000000686 6 7 0.000002335 -0.000001004 0.000001632 7 7 0.000000458 0.000001596 0.000000873 8 7 -0.000004422 -0.000000223 0.000000046 9 7 -0.000002157 0.000006114 -0.000001862 10 6 -0.000007432 -0.000002560 -0.000002647 11 6 0.000002633 -0.000005902 0.000007387 12 6 0.000000380 -0.000006135 0.000000336 13 6 -0.000003932 0.000002622 0.000002665 14 6 0.000005966 0.000001330 0.000003993 15 6 -0.000000693 0.000004272 0.000003996 16 6 0.000014460 0.000000719 0.000001171 17 6 0.000000969 0.000005031 -0.000000066 18 6 0.000000147 -0.000002372 -0.000003306 19 6 0.000003395 -0.000014125 0.000002914 20 6 0.000001538 -0.000001983 0.000000576 21 6 0.000001816 -0.000000470 -0.000006084 22 6 0.000005331 -0.000002054 -0.000005599 23 6 -0.000003238 0.000005520 0.000000873 24 6 -0.000003484 0.000001987 0.000002646 25 6 -0.000006322 -0.000000689 0.000003330 26 6 0.000005266 -0.000003189 0.000001497 27 6 0.000001370 -0.000000624 -0.000000909 28 6 -0.000006761 0.000001632 0.000004416 29 6 0.000006164 -0.000000748 0.000000501 30 6 0.000001217 -0.000001614 0.000003800 31 6 -0.000001409 0.000000230 0.000001378 32 1 0.000002804 0.000001321 0.000001737 33 1 -0.000002089 0.000002929 -0.000003422 34 1 -0.000007480 -0.000001213 0.000011407 35 1 -0.000000789 0.000004637 -0.000002671 36 1 -0.000002012 -0.000001396 0.000004415 37 1 -0.000004787 0.000002140 0.000000289 38 1 -0.000000256 -0.000001381 0.000003244 39 1 0.000002674 -0.000001635 -0.000000353 40 1 0.000000058 0.000000781 -0.000004572 41 1 0.000001794 -0.000000100 0.000001522 42 1 0.000000527 0.000001701 -0.000002231 43 1 -0.000002592 0.000002488 -0.000001506 44 1 -0.000000402 0.000004151 -0.000001568 45 1 0.000001589 -0.000001696 0.000004862 46 1 0.000005318 -0.000002708 0.000001326 47 1 -0.000004659 -0.000005043 0.000000670 48 1 0.000000375 0.000001877 -0.000006124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022212 RMS 0.000004173 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 0.000012779 RMS 0.000002840 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= -2.62D-08 DEPred=-3.02D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 1.36D-03 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00250 0.00344 0.00739 0.00786 Eigenvalues --- 0.00911 0.01050 0.01209 0.01517 0.01552 Eigenvalues --- 0.01738 0.01797 0.01845 0.02012 0.02019 Eigenvalues --- 0.02084 0.02092 0.02111 0.02123 0.02129 Eigenvalues --- 0.02130 0.02159 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02208 0.02218 0.02225 Eigenvalues --- 0.02285 0.02389 0.02434 0.02470 0.03003 Eigenvalues --- 0.04155 0.04290 0.04462 0.05090 0.05374 Eigenvalues --- 0.05519 0.05551 0.05874 0.06278 0.06510 Eigenvalues --- 0.07192 0.08040 0.08246 0.09697 0.12718 Eigenvalues --- 0.15446 0.15820 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16025 0.16068 0.17063 0.17551 Eigenvalues --- 0.18503 0.19041 0.20235 0.21986 0.22152 Eigenvalues --- 0.22219 0.22559 0.22927 0.23154 0.23587 Eigenvalues --- 0.23896 0.24029 0.24453 0.24677 0.24909 Eigenvalues --- 0.25005 0.25008 0.25025 0.25160 0.25784 Eigenvalues --- 0.26520 0.27213 0.28146 0.28760 0.29290 Eigenvalues --- 0.30042 0.31861 0.32871 0.34338 0.34433 Eigenvalues --- 0.34603 0.34682 0.34812 0.34887 0.35203 Eigenvalues --- 0.35345 0.35380 0.35390 0.35445 0.35474 Eigenvalues --- 0.35589 0.35715 0.35815 0.35940 0.36158 Eigenvalues --- 0.36879 0.38171 0.40660 0.41185 0.41851 Eigenvalues --- 0.42398 0.42837 0.44777 0.44950 0.45286 Eigenvalues --- 0.45638 0.45976 0.46231 0.46444 0.46983 Eigenvalues --- 0.47157 0.47480 0.48047 0.49209 0.50577 Eigenvalues --- 0.51136 0.51750 0.52180 0.54021 0.58255 Eigenvalues --- 0.61725 0.63135 1.25502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.41825197D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.72068 0.14146 0.07117 0.03922 0.02748 Iteration 1 RMS(Cart)= 0.00017969 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31666 0.00000 0.00000 0.00001 0.00001 3.31668 R2 3.26502 0.00000 0.00001 -0.00001 -0.00001 3.26502 R3 2.58020 0.00000 0.00000 -0.00001 0.00000 2.58020 R4 2.55127 0.00000 -0.00001 0.00002 0.00001 2.55128 R5 2.66658 -0.00001 -0.00001 0.00000 -0.00001 2.66657 R6 1.84525 0.00001 0.00003 -0.00003 0.00000 1.84525 R7 2.57270 0.00000 0.00000 0.00001 0.00001 2.57271 R8 2.55616 0.00000 0.00000 -0.00002 -0.00001 2.55615 R9 2.74344 0.00000 -0.00001 0.00001 0.00000 2.74344 R10 2.50339 0.00000 0.00000 -0.00001 0.00000 2.50339 R11 2.57698 0.00000 -0.00001 0.00001 0.00000 2.57699 R12 2.50086 0.00000 -0.00001 0.00001 0.00001 2.50086 R13 2.46606 0.00000 -0.00001 0.00000 -0.00001 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04338 0.00000 0.00000 0.00000 0.00001 2.04339 R17 2.04211 0.00001 0.00001 0.00000 0.00001 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95444 R19 2.06158 0.00000 0.00001 0.00000 0.00001 2.06159 R20 2.06050 0.00000 0.00001 0.00000 0.00001 2.06051 R21 2.98007 -0.00001 -0.00002 -0.00001 -0.00002 2.98005 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89495 R23 2.91569 0.00000 0.00001 -0.00001 0.00000 2.91570 R24 2.85474 0.00000 0.00000 0.00001 0.00001 2.85475 R25 2.06534 0.00000 0.00001 0.00000 0.00001 2.06534 R26 2.06345 0.00001 0.00001 0.00000 0.00001 2.06346 R27 2.06597 0.00001 0.00001 0.00000 0.00001 2.06598 R28 2.06425 0.00001 0.00001 0.00000 0.00001 2.06426 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04034 0.00001 0.00001 0.00000 0.00001 2.04035 R31 2.78539 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70745 0.00001 0.00000 0.00001 0.00001 2.70746 R33 2.65736 0.00000 0.00000 -0.00001 -0.00001 2.65735 R34 2.65593 0.00000 0.00000 -0.00001 -0.00001 2.65592 R35 2.62265 0.00000 0.00000 0.00002 0.00001 2.62266 R36 2.04993 0.00001 0.00001 0.00000 0.00001 2.04994 R37 2.65654 0.00000 0.00000 -0.00001 -0.00001 2.65653 R38 2.04922 0.00000 0.00001 0.00000 0.00001 2.04922 R39 2.65442 0.00000 0.00000 0.00000 0.00000 2.65442 R40 2.62495 0.00000 0.00000 0.00001 0.00001 2.62495 R41 2.04934 0.00000 0.00001 0.00000 0.00000 2.04934 R42 2.04725 0.00000 0.00000 0.00000 0.00001 2.04726 R43 2.64442 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00001 0.00000 0.00000 0.00001 2.64409 R45 2.62564 0.00000 0.00000 -0.00001 -0.00001 2.62564 R46 2.04415 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62509 0.00000 0.00000 0.00000 -0.00001 2.62509 R48 2.63509 0.00000 0.00000 0.00000 0.00001 2.63510 R49 2.04808 0.00000 0.00000 0.00000 0.00001 2.04809 R50 2.62276 0.00000 0.00000 0.00001 0.00000 2.62276 R51 2.04867 0.00000 0.00001 0.00000 0.00001 2.04867 A1 1.55811 0.00000 0.00000 0.00000 0.00000 1.55811 A2 1.86717 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0.00000 -0.00096 D104 3.13722 0.00000 -0.00001 0.00001 0.00000 3.13722 D105 -0.01213 0.00000 0.00001 -0.00003 -0.00002 -0.01215 D106 3.12758 0.00000 0.00001 -0.00002 -0.00001 3.12757 D107 -3.13873 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D108 0.00098 0.00000 -0.00001 0.00001 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 -0.00001 -0.00001 -3.14093 D110 0.00034 0.00000 0.00001 -0.00001 0.00000 0.00035 D111 0.00410 0.00000 0.00002 -0.00002 0.00000 0.00409 D112 -3.13782 0.00000 0.00002 -0.00002 0.00001 -3.13782 D113 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D114 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D115 0.00033 0.00000 -0.00001 0.00001 -0.00001 0.00032 D116 3.14104 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00033 0.00000 0.00001 0.00000 0.00001 -0.00032 D118 -3.14091 0.00000 0.00001 0.00000 0.00001 -3.14090 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13941 0.00000 0.00000 0.00001 0.00000 3.13941 D122 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D123 -0.00318 0.00000 0.00000 0.00001 0.00000 -0.00317 D124 3.14026 0.00000 0.00000 -0.00001 -0.00001 3.14026 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000938 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-6.453785D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976089 7.971266 6.694686 2 9 0 -2.023058 10.808059 2.783041 3 9 0 2.362345 9.383574 -0.107198 4 8 0 1.105263 8.436512 4.439462 5 7 0 1.124149 11.225680 5.093117 6 7 0 2.124826 10.947174 5.973196 7 7 0 2.720624 12.658921 4.603855 8 7 0 -0.484848 7.370867 6.500893 9 7 0 3.755660 4.180217 12.021290 10 6 0 3.051700 11.831598 5.636111 11 6 0 1.503664 12.245047 4.289044 12 6 0 -0.102888 10.449800 5.096593 13 6 0 -0.046693 9.201132 4.157470 14 6 0 -1.343776 8.329576 4.369176 15 6 0 -1.356270 7.094832 3.444053 16 6 0 -1.464388 7.883155 5.807327 17 6 0 -2.188482 7.269098 8.062836 18 6 0 -0.866323 7.021760 7.786926 19 6 0 2.976347 4.665430 11.306042 20 6 0 0.122578 6.426226 8.703428 21 6 0 -0.117973 6.349691 10.086794 22 6 0 0.810603 5.772468 10.941603 23 6 0 2.014620 5.261050 10.426823 24 6 0 2.269895 5.340529 9.047843 25 6 0 1.332233 5.917127 8.200595 26 6 0 0.062898 9.653843 2.698056 27 6 0 1.178348 9.306030 1.927969 28 6 0 1.274388 9.736122 0.610279 29 6 0 0.294748 10.513173 0.005139 30 6 0 -0.822482 10.868535 0.760098 31 6 0 -0.915386 10.437293 2.076033 32 1 0 3.997339 11.886477 6.157640 33 1 0 0.870372 12.647004 3.511118 34 1 0 0.967480 8.025405 5.314387 35 1 0 -2.208391 8.955115 4.133286 36 1 0 -2.739016 7.061852 8.968221 37 1 0 -1.030988 6.760424 10.504476 38 1 0 0.616091 5.721542 12.007201 39 1 0 3.198856 4.948264 8.648816 40 1 0 1.528295 5.971025 7.136485 41 1 0 1.964387 8.704750 2.364691 42 1 0 0.407415 10.828946 -1.025500 43 1 0 -1.620439 11.472678 0.343476 44 1 0 -0.930434 11.099892 4.809007 45 1 0 -0.255114 10.125808 6.126530 46 1 0 -0.467351 6.484542 3.616384 47 1 0 -2.242712 6.484448 3.636137 48 1 0 -1.371389 7.399052 2.395021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925101 0.000000 3 F 8.761228 5.441911 0.000000 4 O 4.686141 4.260793 4.811372 0.000000 5 N 5.474320 3.926292 5.654181 2.864801 0.000000 6 N 5.949446 5.234632 6.282710 3.113723 1.361418 7 N 7.668000 5.407732 5.748938 4.523843 2.200520 8 N 2.569886 5.291767 7.471571 2.813103 4.407980 9 N 9.384093 12.754101 13.270888 9.089816 10.225604 10 C 7.235812 5.911075 6.281213 4.092334 2.092231 11 C 6.642326 4.095210 5.315290 3.832270 1.352654 12 C 4.117319 3.027858 5.856078 2.438192 1.451765 13 C 4.065881 2.894354 4.901443 1.411087 2.518949 14 C 2.863709 3.019954 5.906282 2.452380 3.873263 15 C 3.736116 3.830091 5.628306 2.974910 5.092720 16 C 1.755109 4.244229 7.202552 2.963168 4.287551 17 C 1.727773 6.358289 9.588039 5.033930 5.953763 18 C 2.558449 6.380670 8.849839 4.134511 5.375084 19 C 8.223421 11.634753 12.365271 8.054311 9.223229 20 C 4.002990 7.671713 9.559790 4.815425 6.088699 21 C 4.722788 8.766481 10.921259 6.143572 7.089072 22 C 6.100004 9.997446 11.727062 7.032907 8.002538 23 C 6.795682 10.271297 11.317320 6.838054 8.050974 24 C 6.322853 9.357942 10.008474 5.672623 7.182451 25 C 5.004887 8.032999 9.060729 4.532652 6.154710 26 C 5.295239 2.385508 3.637300 2.366626 3.055036 27 C 6.462393 3.638164 2.355795 2.658759 3.702183 28 C 7.628976 4.091832 1.350079 4.047250 4.726224 29 C 7.868272 3.629865 2.358722 4.963132 5.204142 30 C 6.946332 2.353155 3.619452 4.813384 4.763610 31 C 5.626699 1.365381 4.076805 3.697559 3.726131 32 H 8.015360 6.985419 6.941609 4.818558 3.134499 33 H 6.840533 3.504818 5.095897 4.318014 2.141795 34 H 4.178504 4.805641 5.760543 0.976466 3.211739 35 H 2.849226 2.300198 6.249553 3.367937 4.145186 36 H 2.460122 7.266575 10.666654 6.097363 6.875895 37 H 4.445678 8.774286 11.445665 6.645090 7.339341 38 H 6.796163 10.859230 12.775702 8.054875 8.852017 39 H 7.147525 9.798617 9.850864 5.854029 7.506888 40 H 4.948295 7.413601 8.050595 3.678521 5.652441 41 H 6.610231 4.527543 2.594111 2.261575 3.808596 42 H 8.900320 4.518033 2.598870 6.006375 6.173215 43 H 7.378044 2.560332 4.519959 5.781424 5.491162 44 H 4.186740 2.320243 6.160942 3.372569 2.077945 45 H 3.516896 3.843177 6.801571 2.747826 2.044512 46 H 4.240289 4.669848 5.502420 2.638325 5.214595 47 H 3.478964 4.412441 6.604850 3.957881 5.994817 48 H 4.624890 3.492357 4.913267 3.374888 5.305706 6 7 8 9 10 6 N 0.000000 7 N 2.271596 0.000000 8 N 4.458568 6.468178 0.000000 9 N 9.221212 11.312739 7.657475 0.000000 10 C 1.324737 1.363682 5.757876 9.990480 0.000000 11 C 2.215104 1.323401 5.709999 11.397394 2.093310 12 C 2.445101 3.618732 3.405552 10.106804 3.485953 13 C 3.325811 4.451248 3.005575 10.075074 4.325017 14 C 4.632051 5.942865 2.490200 10.088422 5.761032 15 C 5.775390 6.994662 3.190587 10.401720 6.831711 16 C 4.722095 6.463019 1.304979 8.920424 6.001214 17 C 6.041479 8.069329 2.313523 7.780961 7.359681 18 C 5.257895 7.401061 1.386101 6.882364 6.565931 19 C 8.283999 10.434587 6.510662 1.163761 9.138258 20 C 5.648197 7.899547 2.472341 5.408516 6.870680 21 C 6.564197 8.827607 3.746476 4.842925 7.739943 22 C 7.293135 9.551883 4.894177 3.517719 8.359654 23 C 7.223500 9.441075 5.109951 2.596486 8.197473 24 C 6.396012 8.573859 4.265892 3.520682 7.374626 25 C 5.557957 7.766335 2.881689 4.846397 6.671890 26 C 4.080538 4.441404 4.469181 11.424524 4.723105 27 C 4.466882 4.558603 5.236670 11.609979 4.861919 28 C 5.563341 5.155871 6.587008 12.931974 5.727901 29 C 6.257415 5.624704 7.257870 14.016851 6.406783 30 C 5.989090 5.525717 6.730855 13.874704 6.301768 31 C 4.968978 4.954400 5.400715 12.644279 5.509629 32 H 2.103002 2.154280 6.371700 9.686446 1.081313 33 H 3.244211 2.148871 6.213936 12.346432 3.152566 34 H 3.210951 5.004782 1.986322 8.218392 4.351389 35 H 5.111784 6.183430 3.329565 10.981355 6.180712 36 H 6.908173 8.954471 3.356258 7.733425 8.208887 37 H 6.929685 9.147906 4.086512 5.645369 8.129337 38 H 8.123591 10.361748 5.852501 3.497539 9.157279 39 H 6.655780 8.720359 4.904310 3.503356 7.515207 40 H 5.145012 7.250092 2.533038 5.659458 6.238446 41 H 4.251530 4.606650 4.988604 10.813415 4.654204 42 H 7.207303 6.355264 8.330728 15.021153 7.237030 43 H 6.782102 6.197002 7.485199 14.780181 7.068924 44 H 3.273114 3.975284 4.119060 11.038949 4.132419 45 H 2.522354 4.194070 2.789736 9.283563 3.753032 46 H 5.673537 7.018635 3.017660 9.684326 6.712229 47 H 6.667320 7.980934 3.476011 10.564124 7.786059 48 H 6.133190 7.020665 4.200587 11.371568 7.050946 11 12 13 14 15 11 C 0.000000 12 C 2.540877 0.000000 13 C 3.418529 1.563420 0.000000 14 C 4.842029 2.562087 1.576975 0.000000 15 C 5.951298 3.944321 2.580786 1.542920 0.000000 16 C 5.490047 2.991069 2.543413 1.510668 2.493633 17 C 7.254896 4.823398 4.855090 3.934624 4.696392 18 C 6.718239 4.424046 4.312122 3.690441 4.371033 19 C 10.433487 9.027618 8.989630 8.955978 9.299701 20 C 7.433227 5.408257 5.328648 4.955671 5.504093 21 C 8.426081 6.458578 6.579717 6.173628 6.798133 22 C 9.307585 7.541620 7.649519 7.374072 7.915632 23 C 9.311801 7.734231 7.686224 7.575603 7.967731 24 C 8.420549 6.880925 6.647299 6.624420 6.901385 25 C 7.441250 5.677986 5.388226 5.259345 5.589251 26 C 3.364727 2.532589 1.531942 2.554419 3.019783 27 C 3.783957 3.604157 2.546056 3.643358 3.689471 28 C 4.458765 4.746919 3.822831 4.791916 4.682633 29 C 4.776265 5.107351 4.368053 5.147589 5.122211 30 C 4.445132 4.415693 3.863188 4.443367 4.661479 31 C 3.743954 3.127953 2.571984 3.143961 3.638393 32 H 3.136661 4.472329 5.250330 6.661656 7.680140 33 H 1.080646 2.879005 3.623923 4.927362 5.982395 34 H 4.375408 2.659100 1.936320 2.515521 3.124729 35 H 4.962587 2.755937 2.175786 1.092933 2.159121 36 H 8.170712 5.780733 5.913412 4.970416 5.694691 37 H 8.668168 6.611964 6.870980 6.340503 7.075818 38 H 10.144646 8.404157 8.611916 8.305561 8.894022 39 H 8.667430 7.333942 6.985174 7.098175 7.241994 40 H 6.889985 5.184722 4.667838 4.633525 4.818476 41 H 4.055750 3.844751 2.739506 3.886214 3.844948 42 H 5.608162 6.155012 5.451529 6.198068 6.085318 43 H 5.091570 5.093266 4.709899 5.114870 5.371117 44 H 2.739813 1.090944 2.193351 2.835305 4.252640 45 H 3.310714 1.090374 2.185329 2.738600 4.194645 46 H 6.125421 4.248190 2.801711 2.176916 1.091938 47 H 6.902617 4.736644 3.531948 2.179434 1.093272 48 H 5.944486 4.267862 2.847549 2.182641 1.092358 16 17 18 19 20 16 C 0.000000 17 C 2.447181 0.000000 18 C 2.240199 1.373101 0.000000 19 C 7.765935 6.631209 5.718618 0.000000 20 C 3.609501 2.542004 1.473961 4.244762 0.000000 21 C 4.741115 3.037880 2.510199 3.728018 1.406209 22 C 5.999280 4.418337 3.784811 2.459431 2.431091 23 C 6.349699 5.223672 4.285906 1.432727 2.812037 24 C 5.559745 4.956485 3.775224 2.460547 2.430706 25 C 4.173019 3.773889 2.494992 3.730102 1.405450 26 C 3.890438 6.287812 5.804128 10.366768 6.818032 27 C 4.904900 7.288431 6.612559 10.616789 7.437389 28 C 6.159845 8.580110 7.965843 11.958592 8.819361 29 C 6.608853 9.034209 8.607802 13.003749 9.612128 30 C 5.899073 8.255416 8.010987 12.811188 9.150068 31 C 4.554951 6.892028 6.654514 11.560841 7.815906 32 H 6.780839 7.950745 7.069318 8.927037 7.163041 33 H 5.780825 7.680924 7.276126 11.353479 8.137405 34 H 2.485399 4.252772 3.237837 7.157158 3.841462 35 H 2.122511 4.276028 4.346043 9.835209 5.719693 36 H 3.505776 1.079704 2.214508 6.623717 2.943273 37 H 4.848872 2.749572 2.735048 4.592411 2.164758 38 H 6.887626 5.081197 4.658202 2.679144 3.413950 39 H 6.199475 5.895171 4.644128 2.681484 3.413333 40 H 3.791972 4.044446 2.694682 4.602894 2.153731 41 H 4.927805 7.195573 6.343974 9.863464 6.983088 42 H 7.672604 10.099953 9.683796 14.023382 10.682561 43 H 6.539319 8.808023 8.705418 13.698428 9.919354 44 H 3.410154 5.181224 5.050076 9.943677 6.174019 45 H 2.567826 3.955754 3.572898 8.190569 4.524374 46 H 2.783960 4.832055 4.223884 8.619691 5.121468 47 H 2.697450 4.496029 4.405927 9.453827 5.592443 48 H 3.447729 5.727884 5.428634 10.285027 6.555480 21 22 23 24 25 21 C 0.000000 22 C 1.387854 0.000000 23 C 2.418411 1.405775 0.000000 24 C 2.792802 2.429492 1.404659 0.000000 25 C 2.418255 2.793949 2.419128 1.389066 0.000000 26 C 8.095899 9.142220 9.101631 7.987197 6.771425 27 C 8.774212 9.688492 9.449430 8.222486 7.131211 28 C 10.159277 11.075283 10.813823 9.565812 8.497115 29 C 10.915342 11.930910 11.796366 10.603205 9.453333 30 C 10.387663 11.502169 11.529901 10.431125 9.193489 31 C 9.028657 10.165527 10.252518 9.204844 7.936873 32 H 7.939147 8.391823 8.127323 7.361167 6.849058 33 H 9.158193 10.122989 10.182760 9.273541 8.215580 34 H 5.173210 6.063489 5.905520 4.779492 3.592782 35 H 6.826590 8.099181 8.431403 7.567903 6.189377 36 H 2.937387 4.261049 5.288428 5.297026 4.298223 37 H 1.084784 2.135086 3.395568 3.877333 3.406440 38 H 2.149741 1.084402 2.159984 3.411457 3.878320 39 H 3.877258 3.411735 2.159065 1.084464 2.150320 40 H 3.399692 3.877296 3.401015 2.144944 1.083362 41 H 8.337470 9.137445 8.766959 7.488380 6.498325 42 H 11.992615 12.997771 12.835119 11.621695 10.492953 43 H 11.110114 12.276915 12.388376 11.335959 10.065622 44 H 7.146996 8.307911 8.621212 7.834546 6.594209 45 H 5.473715 6.578164 6.878233 6.148873 4.953223 46 H 6.481238 7.469876 7.351136 6.188864 4.957364 47 H 6.792911 7.949809 8.107712 7.138539 5.825492 48 H 7.863560 8.969443 8.974740 7.858531 6.573459 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415221 1.389428 0.000000 29 C 2.836195 2.436230 1.389135 0.000000 30 C 2.452561 2.794399 2.387816 1.394435 0.000000 31 C 1.399194 2.384407 2.726753 2.399746 1.387907 32 H 5.695016 5.700486 6.543066 7.310843 7.307554 33 H 3.205011 3.709894 4.129326 4.144450 3.687386 34 H 3.211739 3.626608 5.014915 5.901666 5.659408 35 H 2.776123 4.056669 5.015107 5.072952 4.118291 36 H 7.340580 8.363445 9.649577 10.072347 9.248634 37 H 8.396943 9.215082 10.586060 11.228391 10.577001 38 H 10.120731 10.712404 12.101241 12.927199 12.452243 39 H 8.209035 8.260893 9.552238 10.682472 10.651415 40 H 5.950647 6.194624 7.538687 8.544521 8.376758 41 H 2.151179 1.081722 2.148904 3.409630 3.875994 42 H 3.919748 3.411244 2.149809 1.083800 2.168541 43 H 3.418454 3.877911 3.386272 2.168655 1.084112 44 H 2.744791 3.995657 4.934615 4.992239 4.056950 45 H 3.475387 4.511625 5.737618 6.158233 5.447215 46 H 3.341999 3.676936 4.758476 5.463675 5.244414 47 H 4.030000 4.752138 5.665615 5.987777 5.432208 48 H 2.689441 3.218052 3.955671 4.264422 3.874479 31 32 33 34 35 31 C 0.000000 32 H 6.549391 0.000000 33 H 3.182958 4.166582 0.000000 34 H 4.455257 4.979859 4.961893 0.000000 35 H 2.846226 7.155556 4.847259 3.513619 0.000000 36 H 7.888060 8.749563 8.602417 5.293114 5.219445 37 H 9.196270 8.393776 9.336704 5.703602 6.840688 38 H 11.100082 9.146400 10.964037 7.086962 8.968402 39 H 9.500416 7.415008 9.544023 5.056309 8.104516 40 H 7.178252 6.484358 7.625277 2.802684 5.646842 41 H 3.373147 5.351892 4.248827 3.186854 4.539018 42 H 3.394510 8.099594 4.909232 6.954687 6.080029 43 H 2.137961 8.095380 4.197278 6.579587 4.587643 44 H 2.812190 5.169186 2.705729 3.648282 2.586473 45 H 4.115764 4.602639 3.803095 2.562422 3.026357 46 H 4.265870 7.454686 6.306863 2.704850 3.066290 47 H 4.452045 8.630072 6.905362 3.936547 2.520423 48 H 3.088786 7.944654 5.814822 3.792799 2.478602 36 37 38 39 40 36 H 0.000000 37 H 2.316959 0.000000 38 H 4.721077 2.459741 0.000000 39 H 6.310911 4.961751 4.306668 0.000000 40 H 4.770231 4.303073 4.961676 2.474663 0.000000 41 H 8.272105 8.888688 10.183095 7.424643 5.516652 42 H 11.133978 12.311060 13.999300 11.660486 9.564192 43 H 9.751555 11.216002 13.195458 11.609145 9.291270 44 H 6.072545 7.160968 9.117697 8.344921 6.145550 45 H 4.861358 5.576217 7.398570 6.715564 4.632794 46 H 5.842594 6.916618 8.494812 6.413002 4.078899 47 H 5.386171 6.979865 8.878597 7.556287 5.170738 48 H 6.722430 8.141681 9.957817 8.124251 5.738372 41 42 43 44 45 41 H 0.000000 42 H 4.292990 0.000000 43 H 4.959609 2.529957 0.000000 44 H 4.482341 5.992054 4.533877 0.000000 45 H 4.593150 7.216985 6.092773 1.772221 0.000000 46 H 3.522699 6.417643 6.076433 4.789389 4.427719 47 H 4.924023 6.901355 6.009266 4.939638 4.838606 48 H 3.582341 5.160259 4.567854 4.440493 4.754516 46 47 48 46 H 0.000000 47 H 1.775470 0.000000 48 H 1.773510 1.770896 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): 0.2277385 0.0713082 0.0647446 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 3103.3435901927 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000414 -0.000064 0.000016 Rot= 1.000000 0.000001 0.000005 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2886 886. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2133 323. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 0.000002594 -0.000000552 2 9 0.000001110 -0.000000484 0.000001796 3 9 0.000000116 0.000000778 0.000000071 4 8 0.000001645 0.000002352 -0.000006085 5 7 0.000004525 -0.000000023 0.000003290 6 7 0.000000267 -0.000002927 0.000003400 7 7 -0.000001531 0.000000440 -0.000000581 8 7 -0.000001025 0.000003931 -0.000000812 9 7 -0.000003003 0.000000575 -0.000002338 10 6 -0.000007516 0.000000348 -0.000004241 11 6 0.000003103 0.000001096 0.000003796 12 6 0.000001196 -0.000001185 -0.000002479 13 6 0.000000702 -0.000001334 -0.000000388 14 6 0.000003894 0.000002614 0.000001571 15 6 -0.000001579 0.000001758 0.000000475 16 6 0.000000808 -0.000004657 -0.000000623 17 6 -0.000001093 -0.000003353 -0.000000720 18 6 0.000000021 0.000000949 -0.000001180 19 6 0.000003339 -0.000002558 0.000002484 20 6 0.000000422 -0.000000886 0.000001610 21 6 0.000001534 -0.000000849 0.000000023 22 6 -0.000000638 -0.000000256 -0.000003771 23 6 -0.000001514 0.000000023 -0.000000387 24 6 -0.000003199 0.000001392 -0.000000650 25 6 0.000000164 -0.000002139 0.000000423 26 6 -0.000001170 0.000002649 -0.000000723 27 6 0.000001824 -0.000000507 -0.000001163 28 6 -0.000001721 0.000001133 0.000000846 29 6 0.000001870 0.000000917 0.000000300 30 6 0.000001221 -0.000000469 0.000001286 31 6 0.000000239 -0.000000606 -0.000001033 32 1 -0.000000009 0.000000318 0.000000750 33 1 0.000000665 0.000001637 -0.000001038 34 1 -0.000000177 -0.000004389 0.000011517 35 1 -0.000001727 0.000001553 -0.000001196 36 1 -0.000000126 -0.000001844 0.000000809 37 1 -0.000001783 0.000000715 -0.000000081 38 1 -0.000000768 -0.000000885 0.000001333 39 1 0.000001332 -0.000001099 -0.000000647 40 1 0.000000453 0.000000239 -0.000001452 41 1 -0.000000219 0.000001605 -0.000000002 42 1 0.000000417 0.000001099 -0.000000309 43 1 -0.000000744 0.000001195 -0.000000307 44 1 -0.000002123 0.000001424 -0.000001004 45 1 -0.000000842 -0.000001110 0.000001069 46 1 0.000001665 -0.000000383 0.000000485 47 1 -0.000001020 -0.000001721 -0.000000389 48 1 0.000000621 0.000000328 -0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011517 RMS 0.000002095 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 0.000012221 RMS 0.000001564 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= -5.79D-09 DEPred=-6.45D-09 R= 8.98D-01 Trust test= 8.98D-01 RLast= 7.17D-04 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00227 0.00251 0.00349 0.00541 0.00768 Eigenvalues --- 0.00912 0.01049 0.01220 0.01518 0.01558 Eigenvalues --- 0.01738 0.01805 0.01854 0.02015 0.02021 Eigenvalues --- 0.02084 0.02092 0.02111 0.02124 0.02129 Eigenvalues --- 0.02131 0.02158 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02195 0.02210 0.02220 0.02227 Eigenvalues --- 0.02285 0.02389 0.02442 0.02476 0.03011 Eigenvalues --- 0.04261 0.04403 0.04787 0.05087 0.05355 Eigenvalues --- 0.05523 0.05564 0.05872 0.06366 0.06668 Eigenvalues --- 0.07476 0.08034 0.08180 0.09743 0.12712 Eigenvalues --- 0.15411 0.15882 0.15960 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16024 0.16113 0.16874 0.17594 Eigenvalues --- 0.18529 0.19060 0.20287 0.22014 0.22155 Eigenvalues --- 0.22320 0.22775 0.23000 0.23167 0.23569 Eigenvalues --- 0.23870 0.24109 0.24356 0.24732 0.24966 Eigenvalues --- 0.24999 0.25014 0.25109 0.25174 0.25783 Eigenvalues --- 0.26604 0.28127 0.28506 0.28969 0.30000 Eigenvalues --- 0.30754 0.32223 0.32940 0.34281 0.34333 Eigenvalues --- 0.34480 0.34698 0.34831 0.34890 0.35254 Eigenvalues --- 0.35332 0.35360 0.35385 0.35426 0.35474 Eigenvalues --- 0.35514 0.35698 0.35817 0.35946 0.36068 Eigenvalues --- 0.37398 0.38576 0.40558 0.41152 0.41851 Eigenvalues --- 0.42468 0.42846 0.44784 0.44877 0.45612 Eigenvalues --- 0.45783 0.45999 0.46220 0.46435 0.47057 Eigenvalues --- 0.47432 0.48003 0.48490 0.49441 0.50572 Eigenvalues --- 0.51706 0.51835 0.52850 0.53997 0.58414 Eigenvalues --- 0.62428 0.63318 1.25511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12631210D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85791 0.11792 0.00734 0.00546 0.01137 Iteration 1 RMS(Cart)= 0.00011844 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26502 0.00000 0.00000 0.00000 0.00000 3.26502 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84525 0.00001 0.00000 0.00001 0.00002 1.84527 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57699 0.00000 0.00000 0.00000 0.00000 2.57699 R12 2.50086 -0.00001 0.00000 -0.00001 -0.00001 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00001 0.00000 2.04213 R18 2.95444 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00001 0.00001 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R26 2.06346 0.00000 0.00000 0.00001 0.00000 2.06347 R27 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 R28 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00001 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70746 0.00000 0.00000 0.00001 0.00000 2.70747 R33 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R34 2.65592 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04994 0.00000 0.00000 0.00001 0.00001 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65442 0.00000 0.00000 0.00000 0.00000 2.65442 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R42 2.04726 0.00000 0.00000 0.00001 0.00001 2.04726 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62509 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04867 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55811 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86711 0.00000 0.00000 -0.00001 0.00000 1.86711 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10641 0.00000 0.00000 -0.00001 0.00000 2.10640 A5 2.26701 0.00000 0.00000 0.00000 0.00000 2.26701 A6 1.78565 0.00000 0.00000 -0.00001 -0.00001 1.78564 A7 1.78604 0.00000 0.00000 -0.00001 -0.00001 1.78604 A8 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A9 2.01283 0.00000 0.00000 0.00001 0.00001 2.01285 A10 2.12121 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.14912 0.00000 0.00000 -0.00001 -0.00001 2.14911 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20659 0.00000 0.00000 0.00000 -0.00001 2.20658 A15 1.97689 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 -0.00001 0.00000 1.89867 A17 1.85361 0.00000 0.00000 0.00000 0.00000 1.85361 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A20 1.89670 0.00000 0.00000 0.00001 0.00000 1.89670 A21 1.91992 0.00000 0.00000 0.00001 0.00001 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3.14077 D50 2.06672 0.00000 0.00001 0.00000 0.00001 2.06673 D51 -1.05934 0.00000 0.00000 0.00000 0.00000 -1.05934 D52 -2.11006 0.00000 0.00000 -0.00001 -0.00001 -2.11007 D53 1.04706 0.00000 0.00000 -0.00002 -0.00002 1.04704 D54 1.00577 0.00000 0.00001 -0.00001 0.00000 1.00577 D55 3.10141 0.00000 0.00001 -0.00001 0.00000 3.10140 D56 -1.09093 0.00000 0.00001 -0.00001 0.00000 -1.09093 D57 -1.14430 0.00000 0.00001 -0.00001 0.00000 -1.14430 D58 0.95133 0.00000 0.00001 -0.00002 -0.00001 0.95133 D59 3.04218 0.00000 0.00001 -0.00001 0.00000 3.04218 D60 3.07940 0.00000 0.00001 -0.00002 -0.00001 3.07939 D61 -1.10815 0.00000 0.00001 -0.00002 -0.00001 -1.10817 D62 0.98269 0.00000 0.00001 -0.00002 0.00000 0.98269 D63 2.35551 0.00000 -0.00004 0.00005 0.00001 2.35552 D64 -0.81559 0.00000 -0.00002 0.00006 0.00004 -0.81556 D65 -1.77022 0.00000 -0.00004 0.00005 0.00001 -1.77021 D66 1.34186 0.00000 -0.00002 0.00006 0.00004 1.34190 D67 0.29634 0.00000 -0.00004 0.00005 0.00001 0.29635 D68 -2.87477 0.00000 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0.00000 3.13827 D87 -3.11633 0.00000 0.00000 0.00002 0.00001 -3.11632 D88 0.01582 0.00000 0.00000 0.00001 0.00001 0.01583 D89 3.14065 0.00000 0.00000 0.00000 0.00001 3.14065 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00844 0.00000 0.00000 0.00001 0.00001 0.00845 D92 -3.13039 0.00000 0.00000 0.00001 0.00001 -3.13039 D93 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 D94 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D95 -0.00473 0.00000 0.00000 -0.00001 -0.00001 -0.00473 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D99 3.13855 0.00000 0.00000 -0.00001 -0.00001 3.13854 D100 0.00468 0.00000 0.00000 -0.00001 -0.00001 0.00468 D101 -3.12789 0.00000 0.00000 0.00000 -0.00001 -3.12790 D102 0.01030 0.00000 0.00000 -0.00001 -0.00001 0.01028 D103 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D104 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D105 -0.01215 0.00000 0.00000 0.00001 0.00002 -0.01213 D106 3.12757 0.00000 0.00000 0.00000 0.00000 3.12758 D107 -3.13874 0.00000 0.00000 0.00000 0.00001 -3.13874 D108 0.00098 0.00000 0.00000 -0.00001 -0.00001 0.00097 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00001 0.00001 0.00035 D111 0.00409 0.00000 0.00000 0.00000 0.00001 0.00410 D112 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13781 D113 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00032 D118 -3.14090 0.00000 0.00000 0.00001 0.00001 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13941 0.00000 0.00000 -0.00001 -0.00001 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00317 0.00000 0.00000 -0.00001 -0.00001 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-1.625651D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976075 7.971205 6.694635 2 9 0 -2.023071 10.808001 2.783079 3 9 0 2.362315 9.383676 -0.107258 4 8 0 1.105295 8.436508 4.439449 5 7 0 1.124139 11.225661 5.093157 6 7 0 2.124794 10.947116 5.973250 7 7 0 2.720622 12.658920 4.603979 8 7 0 -0.484818 7.370874 6.500881 9 7 0 3.755621 4.180220 12.021324 10 6 0 3.051671 11.831550 5.636207 11 6 0 1.503671 12.245060 4.289132 12 6 0 -0.102896 10.449779 5.096575 13 6 0 -0.046667 9.201117 4.157449 14 6 0 -1.343743 8.329552 4.369145 15 6 0 -1.356224 7.094813 3.444014 16 6 0 -1.464362 7.883122 5.807293 17 6 0 -2.188481 7.269032 8.062792 18 6 0 -0.866307 7.021755 7.786904 19 6 0 2.976324 4.665447 11.306071 20 6 0 0.122591 6.426242 8.703421 21 6 0 -0.117882 6.349914 10.086810 22 6 0 0.810684 5.772693 10.941631 23 6 0 2.014609 5.261073 10.426840 24 6 0 2.269808 5.340355 9.047834 25 6 0 1.332159 5.916951 8.200572 26 6 0 0.062911 9.653847 2.698040 27 6 0 1.178359 9.306073 1.927931 28 6 0 1.274362 9.736185 0.610245 29 6 0 0.294695 10.513221 0.005131 30 6 0 -0.822534 10.868538 0.760111 31 6 0 -0.915405 10.437273 2.076041 32 1 0 3.997302 11.886413 6.157755 33 1 0 0.870399 12.647046 3.511202 34 1 0 0.967530 8.025447 5.314406 35 1 0 -2.208361 8.955090 4.133247 36 1 0 -2.739024 7.061739 8.968164 37 1 0 -1.030822 6.760818 10.504493 38 1 0 0.616236 5.721924 12.007251 39 1 0 3.198702 4.947932 8.648799 40 1 0 1.528158 5.970701 7.136441 41 1 0 1.964424 8.704814 2.364634 42 1 0 0.407337 10.829011 -1.025507 43 1 0 -1.620519 11.472663 0.343510 44 1 0 -0.930431 11.099877 4.808952 45 1 0 -0.255167 10.125781 6.126506 46 1 0 -0.467296 6.484534 3.616352 47 1 0 -2.242660 6.484411 3.636088 48 1 0 -1.371336 7.399036 2.394978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925028 0.000000 3 F 8.761234 5.441908 0.000000 4 O 4.686145 4.260776 4.811420 0.000000 5 N 5.474301 3.926300 5.654229 2.864797 0.000000 6 N 5.949396 5.234628 6.282781 3.113692 1.361418 7 N 7.667977 5.407791 5.749031 4.523839 2.200520 8 N 2.569883 5.291703 7.471616 2.813101 4.407926 9 N 9.384078 12.754056 13.271012 9.089832 10.225577 10 C 7.235763 5.911091 6.281297 4.092301 2.092220 11 C 6.642319 4.095271 5.315358 3.832280 1.352655 12 C 4.117315 3.027814 5.856084 2.438196 1.451765 13 C 4.065886 2.894330 4.901454 1.411087 2.518950 14 C 2.863708 3.019901 5.906287 2.452380 3.873252 15 C 3.736110 3.830051 5.628317 2.974913 5.092718 16 C 1.755110 4.244166 7.202571 2.963169 4.287528 17 C 1.727774 6.358225 9.588075 5.033942 5.953746 18 C 2.558443 6.380598 8.849885 4.134513 5.375032 19 C 8.223408 11.634703 12.365385 8.054325 9.223193 20 C 4.002983 7.671645 9.559855 4.815427 6.088639 21 C 4.722786 8.766343 10.921268 6.143511 7.088871 22 C 6.099999 9.997324 11.727093 7.032858 8.002360 23 C 6.795667 10.271239 11.317418 6.838062 8.050926 24 C 6.322833 9.357944 10.008631 5.672695 7.182537 25 C 5.004866 8.033005 9.060874 4.532735 6.154811 26 C 5.295233 2.385502 3.637300 2.366640 3.055060 27 C 6.462403 3.638161 2.355795 2.658797 3.702217 28 C 7.628969 4.091829 1.350079 4.047289 4.726268 29 C 7.868243 3.629866 2.358719 4.963163 5.204187 30 C 6.946283 2.353158 3.619449 4.813400 4.763650 31 C 5.626656 1.365381 4.076802 3.697564 3.726162 32 H 8.015303 6.985435 6.941705 4.818520 3.134490 33 H 6.840548 3.504913 5.095945 4.318038 2.141799 34 H 4.178516 4.805613 5.760612 0.976474 3.211673 35 H 2.849232 2.300123 6.249531 3.367937 4.145175 36 H 2.460134 7.266523 10.666693 6.097380 6.875897 37 H 4.445680 8.774080 11.445611 6.644975 7.339021 38 H 6.796165 10.859074 12.775702 8.054799 8.851767 39 H 7.147503 9.798673 9.851086 5.854156 7.507081 40 H 4.948265 7.413667 8.050800 3.678693 5.652684 41 H 6.610266 4.527539 2.594113 2.261625 3.808620 42 H 8.900287 4.518036 2.598868 6.006409 6.173264 43 H 7.377976 2.560336 4.519959 5.781437 5.491203 44 H 4.186770 2.320176 6.160896 3.372572 2.077944 45 H 3.516860 3.843099 6.801599 2.747847 2.044513 46 H 4.240282 4.669813 5.502453 2.638320 5.214585 47 H 3.478960 4.412400 6.604860 3.957887 5.994818 48 H 4.624890 3.492338 4.913261 3.374893 5.305716 6 7 8 9 10 6 N 0.000000 7 N 2.271605 0.000000 8 N 4.458473 6.468116 0.000000 9 N 9.221154 11.312674 7.657473 0.000000 10 C 1.324735 1.363682 5.757782 9.990402 0.000000 11 C 2.215108 1.323397 5.709957 11.397355 2.093300 12 C 2.445099 3.618731 3.405524 10.106813 3.485942 13 C 3.325790 4.451255 3.005568 10.075085 4.324997 14 C 4.632013 5.942865 2.490204 10.088425 5.760999 15 C 5.775358 6.994675 3.190610 10.401733 6.831686 16 C 4.722038 6.462995 1.304978 8.920420 6.001159 17 C 6.041426 8.069298 2.313526 7.780944 7.359625 18 C 5.257802 7.400994 1.386100 6.882358 6.565835 19 C 8.283927 10.434512 6.510660 1.163759 9.138166 20 C 5.648093 7.899460 2.472339 5.408512 6.870565 21 C 6.563935 8.827350 3.746450 4.842927 7.739656 22 C 7.292898 9.551640 4.894157 3.517721 8.359385 23 C 7.223412 9.440990 5.109946 2.596488 8.197367 24 C 6.396082 8.573941 4.265905 3.520681 7.374695 25 C 5.558039 7.766432 2.881709 4.846396 6.671969 26 C 4.080552 4.441452 4.469181 11.424550 4.723124 27 C 4.466918 4.558661 5.236700 11.610049 4.861959 28 C 5.563399 5.155964 6.587033 12.932058 5.727974 29 C 6.257473 5.624815 7.257876 14.016912 6.406865 30 C 5.989134 5.525825 6.730835 13.874726 6.301839 31 C 4.969002 4.954481 5.400686 12.644281 5.509672 32 H 2.103000 2.154275 6.371596 9.686344 1.081314 33 H 3.244218 2.148867 6.213919 12.346410 3.152559 34 H 3.210838 5.004709 1.986329 8.218392 4.351278 35 H 5.111752 6.183431 3.329569 10.981358 6.180684 36 H 6.908140 8.954456 3.356262 7.733392 8.208848 37 H 6.929298 9.147514 4.086465 5.645379 8.128917 38 H 8.123273 10.361409 5.852476 3.497540 9.156915 39 H 6.655978 8.720577 4.904337 3.503351 7.515419 40 H 5.145259 7.250352 2.533080 5.659461 6.238698 41 H 4.251558 4.606675 4.988659 10.813510 4.654221 42 H 7.207371 6.355388 8.330736 15.021226 7.237128 43 H 6.782148 6.197121 7.485166 14.780188 7.069003 44 H 3.273121 3.975276 4.119060 11.038978 4.132413 45 H 2.522359 4.194068 2.789697 9.283588 3.753029 46 H 5.673494 7.018637 3.017683 9.684340 6.712192 47 H 6.667287 7.980949 3.476041 10.564131 7.786034 48 H 6.133173 7.020697 4.200612 11.371587 7.050939 11 12 13 14 15 11 C 0.000000 12 C 2.540877 0.000000 13 C 3.418548 1.563417 0.000000 14 C 4.842042 2.562073 1.576975 0.000000 15 C 5.951325 3.944310 2.580785 1.542920 0.000000 16 C 5.490039 2.991059 2.543415 1.510669 2.493635 17 C 7.254884 4.823407 4.855103 3.934630 4.696394 18 C 6.718193 4.424027 4.312120 3.690441 4.371047 19 C 10.433440 9.027621 8.989637 8.955981 9.299717 20 C 7.433167 5.408237 5.328643 4.955671 5.504111 21 C 8.425867 6.458449 6.579647 6.173605 6.798169 22 C 9.307390 7.541515 7.649462 7.374054 7.915665 23 C 9.311744 7.734224 7.686225 7.575603 7.967745 24 C 8.420638 6.881016 6.647361 6.624438 6.901379 25 C 7.441353 5.678090 5.388298 5.259366 5.589240 26 C 3.364780 2.532582 1.531942 2.554413 3.019781 27 C 3.784011 3.604161 2.546066 3.643366 3.689484 28 C 4.458840 4.746917 3.822836 4.791912 4.682636 29 C 4.776354 5.107338 4.368054 5.147573 5.122203 30 C 4.445226 4.415672 3.863181 4.443336 4.661455 31 C 3.744035 3.127931 2.571973 3.143928 3.638366 32 H 3.136650 4.472320 5.250307 6.661618 7.680108 33 H 1.080649 2.879009 3.623958 4.927398 5.982446 34 H 4.375359 2.659069 1.936323 2.515548 3.124785 35 H 4.962598 2.755917 2.175784 1.092936 2.159123 36 H 8.170717 5.780760 5.913434 4.970426 5.694687 37 H 8.667830 6.611736 6.870851 6.340453 7.075861 38 H 10.144368 8.404000 8.611830 8.305535 8.894069 39 H 8.667635 7.334109 6.985286 7.098210 7.241977 40 H 6.890235 5.184933 4.667982 4.633564 4.818434 41 H 4.055777 3.844765 2.739524 3.886239 3.844979 42 H 5.608255 6.155001 5.451531 6.198051 6.085310 43 H 5.091669 5.093240 4.709890 5.114831 5.371085 44 H 2.739801 1.090948 2.193349 2.835305 4.252633 45 H 3.310709 1.090376 2.185328 2.738568 4.194622 46 H 6.125439 4.248178 2.801703 2.176912 1.091940 47 H 6.902647 4.736639 3.531954 2.179442 1.093276 48 H 5.944529 4.267856 2.847551 2.182648 1.092363 16 17 18 19 20 16 C 0.000000 17 C 2.447188 0.000000 18 C 2.240197 1.373101 0.000000 19 C 7.765931 6.631194 5.718613 0.000000 20 C 3.609498 2.541999 1.473960 4.244759 0.000000 21 C 4.741097 3.037895 2.510194 3.728021 1.406207 22 C 5.999265 4.418342 3.784806 2.459432 2.431087 23 C 6.349692 5.223657 4.285900 1.432730 2.812031 24 C 5.559748 4.956456 3.775218 2.460549 2.430702 25 C 4.173025 3.773859 2.494988 3.730102 1.405449 26 C 3.890435 6.287819 5.804127 10.366789 6.818035 27 C 4.904917 7.288461 6.612589 10.616854 7.437428 28 C 6.159851 8.580127 7.965867 11.958668 8.819399 29 C 6.608842 9.034203 8.607802 13.003801 9.612142 30 C 5.899042 8.255386 8.010960 12.811203 9.150051 31 C 4.554918 6.891999 6.654482 11.560838 7.815879 32 H 6.780777 7.950678 7.069209 8.926920 7.162909 33 H 5.780840 7.680934 7.276103 11.353450 8.137368 34 H 2.485416 4.252787 3.237839 7.157157 3.841458 35 H 2.122518 4.276039 4.346045 9.835212 5.719694 36 H 3.505786 1.079707 2.214507 6.623687 2.943262 37 H 4.848836 2.749611 2.735040 4.592421 2.164755 38 H 6.887608 5.081215 4.658200 2.679145 3.413949 39 H 6.199488 5.895138 4.644125 2.681482 3.413332 40 H 3.791987 4.044403 2.694676 4.602900 2.153732 41 H 4.927845 7.195630 6.344032 9.863555 6.983155 42 H 7.672592 10.099945 9.683799 14.023445 10.682579 43 H 6.539275 8.807974 8.705374 13.698427 9.919320 44 H 3.410173 5.181267 5.050088 9.943700 6.174027 45 H 2.567794 3.955745 3.572869 8.190585 4.524354 46 H 2.783956 4.832054 4.223899 8.619708 5.121487 47 H 2.697457 4.496028 4.405946 9.453838 5.592465 48 H 3.447736 5.727891 5.428652 10.285049 6.555501 21 22 23 24 25 21 C 0.000000 22 C 1.387854 0.000000 23 C 2.418411 1.405774 0.000000 24 C 2.792803 2.429492 1.404660 0.000000 25 C 2.418257 2.793949 2.419128 1.389065 0.000000 26 C 8.095837 9.142173 9.101645 7.987271 6.771502 27 C 8.774190 9.688486 9.449486 8.222603 7.131327 28 C 10.159255 11.075280 10.813886 9.565936 8.497232 29 C 10.915292 11.930880 11.796405 10.603306 9.453427 30 C 10.387579 11.502104 11.529904 10.431190 9.193551 31 C 9.028563 10.165450 10.252505 9.204892 7.936922 32 H 7.938831 8.391519 8.127194 7.361227 6.849129 33 H 9.158012 10.122825 10.182723 9.273638 8.215692 34 H 5.173139 6.063429 5.905515 4.779553 3.592863 35 H 6.826563 8.099160 8.431402 7.567924 6.189402 36 H 2.937422 4.261061 5.288398 5.296972 4.298170 37 H 1.084787 2.135094 3.395573 3.877336 3.406441 38 H 2.149744 1.084405 2.159984 3.411459 3.878323 39 H 3.877261 3.411736 2.159065 1.084466 2.150323 40 H 3.399695 3.877299 3.401019 2.144948 1.083365 41 H 8.337479 9.137469 8.767042 7.488524 6.498470 42 H 11.992570 12.997748 12.835166 11.621804 10.493053 43 H 11.110012 12.276832 12.388363 11.336009 10.065668 44 H 7.146899 8.307835 8.621226 7.834650 6.594324 45 H 5.473575 6.578058 6.878236 6.148980 4.953342 46 H 6.481283 7.469917 7.351153 6.188851 4.957344 47 H 6.792980 7.949869 8.107725 7.138503 5.825449 48 H 7.863591 8.969475 8.974759 7.858536 6.573460 26 27 28 29 30 26 C 0.000000 27 C 1.399371 0.000000 28 C 2.415219 1.389428 0.000000 29 C 2.836196 2.436232 1.389135 0.000000 30 C 2.452561 2.794400 2.387815 1.394434 0.000000 31 C 1.399192 2.384407 2.726750 2.399746 1.387907 32 H 5.695034 5.700527 6.543146 7.310933 7.307630 33 H 3.205076 3.709944 4.129390 4.144536 3.687495 34 H 3.211759 3.626660 5.014968 5.901706 5.659426 35 H 2.776104 4.056658 5.015078 5.072909 4.118233 36 H 7.340594 8.363480 9.649598 10.072346 9.248610 37 H 8.396820 9.215000 10.585973 11.228274 10.576848 38 H 10.120653 10.712367 12.101206 12.927135 12.452143 39 H 8.209163 8.261068 9.552423 10.682635 10.651540 40 H 5.950792 6.194808 7.538867 8.544677 8.376881 41 H 2.151181 1.081721 2.148905 3.409632 3.875995 42 H 3.919750 3.411248 2.149811 1.083801 2.168543 43 H 3.418456 3.877914 3.386273 2.168657 1.084114 44 H 2.744755 3.995623 4.934563 4.992173 4.056880 45 H 3.475381 4.511646 5.737629 6.158221 5.447182 46 H 3.342000 3.676959 4.758496 5.463687 5.244406 47 H 4.030002 4.752152 5.665616 5.987765 5.432179 48 H 2.689439 3.218053 3.955661 4.264408 3.874457 31 32 33 34 35 31 C 0.000000 32 H 6.549434 0.000000 33 H 3.183062 4.166573 0.000000 34 H 4.455262 4.979740 4.961870 0.000000 35 H 2.846172 7.155525 4.847292 3.513639 0.000000 36 H 7.888040 8.749513 8.602443 5.293130 5.219464 37 H 9.196110 8.393324 9.336404 5.703481 6.840629 38 H 11.099972 9.145991 10.963794 7.086875 8.968370 39 H 9.500520 7.415226 9.544226 5.056421 8.104557 40 H 7.178364 6.484609 7.625522 2.802873 5.646886 41 H 3.373146 5.351909 4.248848 3.186925 4.539027 42 H 3.394511 8.099704 4.909318 6.954731 6.079983 43 H 2.137963 8.095465 4.197395 6.579598 4.587574 44 H 2.812129 5.169184 2.705712 3.648268 2.586463 45 H 4.115727 4.602640 3.803090 2.562401 3.026312 46 H 4.265853 7.454640 6.306904 2.704908 3.066290 47 H 4.452018 8.630038 6.905419 3.936606 2.520436 48 H 3.088766 7.944640 5.814889 3.792854 2.478607 36 37 38 39 40 36 H 0.000000 37 H 2.317070 0.000000 38 H 4.721115 2.459753 0.000000 39 H 6.310844 4.961757 4.306669 0.000000 40 H 4.770158 4.303073 4.961682 2.474671 0.000000 41 H 8.272166 8.888640 10.183090 7.424845 5.516869 42 H 11.133974 12.310946 13.999242 11.660660 9.564351 43 H 9.751511 11.215828 13.195338 11.609256 9.291376 44 H 6.072612 7.160775 9.117569 8.345093 6.145755 45 H 4.861370 5.575965 7.398410 6.715749 4.633023 46 H 5.842585 6.916674 8.494869 6.412971 4.078834 47 H 5.386160 6.979967 8.878685 7.556219 5.170632 48 H 6.722433 8.141714 9.957858 8.124249 5.738351 41 42 43 44 45 41 H 0.000000 42 H 4.292993 0.000000 43 H 4.959612 2.529959 0.000000 44 H 4.482321 5.991986 4.533803 0.000000 45 H 4.593192 7.216975 6.092727 1.772228 0.000000 46 H 3.522741 6.417657 6.076418 4.789382 4.427702 47 H 4.924057 6.901341 6.009226 4.939644 4.838583 48 H 3.582355 5.160245 4.567828 4.440482 4.754500 46 47 48 46 H 0.000000 47 H 1.775474 0.000000 48 H 1.773515 1.770903 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): 0.2277398 0.0713081 0.0647447 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 3103.3442974573 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000128 0.000019 -0.000044 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3696 3695. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3696 3695. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001799 0.000000407 -0.000001459 2 9 -0.000000219 0.000000413 0.000000182 3 9 0.000000405 0.000000678 0.000000260 4 8 0.000000944 0.000001213 -0.000001909 5 7 0.000000917 -0.000001288 0.000002805 6 7 -0.000000016 -0.000000580 -0.000000790 7 7 0.000000062 -0.000001416 0.000001588 8 7 0.000000386 0.000002006 -0.000001292 9 7 -0.000001042 -0.000000155 -0.000000622 10 6 0.000000361 0.000002772 0.000000094 11 6 -0.000001729 0.000000211 0.000000189 12 6 0.000000019 0.000001807 -0.000001098 13 6 -0.000000357 -0.000001326 0.000000219 14 6 0.000001417 0.000002577 0.000000191 15 6 -0.000001117 -0.000000313 -0.000000429 16 6 -0.000000618 -0.000001536 0.000000203 17 6 -0.000000041 -0.000001218 -0.000000043 18 6 -0.000000375 -0.000000475 -0.000000883 19 6 0.000000108 -0.000001272 -0.000000269 20 6 -0.000000128 -0.000000722 0.000000467 21 6 0.000000101 -0.000000423 0.000001217 22 6 -0.000001318 -0.000000416 -0.000001183 23 6 -0.000000196 -0.000000437 0.000000011 24 6 -0.000001052 0.000000209 -0.000000813 25 6 0.000000969 -0.000001666 -0.000000924 26 6 0.000000492 0.000000661 -0.000000352 27 6 0.000000423 -0.000000147 0.000000512 28 6 -0.000000278 0.000001364 0.000000202 29 6 0.000000794 0.000000466 -0.000000183 30 6 -0.000000187 0.000000679 0.000000815 31 6 0.000000776 0.000000693 -0.000001617 32 1 -0.000000379 -0.000000031 0.000000770 33 1 0.000000909 0.000000624 0.000000537 34 1 0.000000623 -0.000002303 0.000004486 35 1 -0.000000322 -0.000000442 0.000000358 36 1 0.000000462 -0.000000933 -0.000000652 37 1 -0.000000268 -0.000000175 -0.000000661 38 1 -0.000000571 -0.000000706 -0.000000154 39 1 0.000000097 -0.000000386 -0.000000273 40 1 0.000000177 -0.000000021 0.000000093 41 1 0.000000102 0.000000979 0.000000219 42 1 0.000000485 0.000000768 0.000000635 43 1 0.000000426 0.000000536 0.000000271 44 1 -0.000000226 -0.000000493 0.000000654 45 1 -0.000000904 -0.000000296 -0.000000055 46 1 0.000000385 0.000000163 -0.000000223 47 1 0.000000787 0.000000146 -0.000000693 48 1 0.000000513 -0.000000198 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004486 RMS 0.000000948 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 0.000004929 RMS 0.000000658 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.98D-09 DEPred=-1.63D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.95D-04 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00253 0.00271 0.00351 0.00772 Eigenvalues --- 0.00912 0.01047 0.01220 0.01520 0.01557 Eigenvalues --- 0.01738 0.01813 0.01857 0.02004 0.02020 Eigenvalues --- 0.02083 0.02092 0.02111 0.02122 0.02129 Eigenvalues --- 0.02131 0.02158 0.02161 0.02166 0.02186 Eigenvalues --- 0.02188 0.02194 0.02216 0.02225 0.02229 Eigenvalues --- 0.02285 0.02395 0.02442 0.02491 0.03016 Eigenvalues --- 0.04279 0.04457 0.04778 0.05101 0.05422 Eigenvalues --- 0.05512 0.05563 0.05918 0.06374 0.06728 Eigenvalues --- 0.07443 0.08040 0.08244 0.09736 0.12685 Eigenvalues --- 0.15423 0.15760 0.15923 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16006 0.16028 0.16103 0.17085 0.17804 Eigenvalues --- 0.18666 0.19067 0.20281 0.22022 0.22141 Eigenvalues --- 0.22369 0.22822 0.22970 0.23265 0.23587 Eigenvalues --- 0.24019 0.24082 0.24624 0.24725 0.24966 Eigenvalues --- 0.24990 0.25016 0.25149 0.25772 0.25961 Eigenvalues --- 0.26648 0.28128 0.28622 0.29029 0.30034 Eigenvalues --- 0.31724 0.32066 0.33010 0.34343 0.34472 Eigenvalues --- 0.34540 0.34799 0.34892 0.35179 0.35257 Eigenvalues --- 0.35348 0.35385 0.35409 0.35442 0.35487 Eigenvalues --- 0.35673 0.35773 0.35936 0.35950 0.36987 Eigenvalues --- 0.37197 0.38313 0.40688 0.41210 0.41850 Eigenvalues --- 0.42439 0.43022 0.44781 0.44989 0.45574 Eigenvalues --- 0.45914 0.46160 0.46325 0.46616 0.46983 Eigenvalues --- 0.47422 0.47930 0.48654 0.49486 0.50238 Eigenvalues --- 0.50581 0.51767 0.52529 0.53974 0.58382 Eigenvalues --- 0.62987 0.63308 1.25470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.84708743D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.56262 -0.47498 -0.07999 -0.00309 -0.00456 Iteration 1 RMS(Cart)= 0.00018601 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26502 0.00000 0.00000 0.00001 0.00001 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00001 0.00000 2.66657 R6 1.84527 0.00000 0.00001 0.00001 0.00002 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57699 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 -0.00001 2.61934 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19918 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00001 0.00001 2.98006 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 -0.00001 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00001 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00001 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65735 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65652 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65442 0.00000 0.00000 0.00000 0.00000 2.65442 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04934 0.00000 0.00000 0.00000 0.00000 2.04935 R42 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 -0.00001 0.00000 1.55812 A2 1.86711 0.00000 -0.00001 0.00002 0.00002 1.86713 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10640 0.00000 0.00000 0.00001 0.00001 2.10641 A5 2.26701 0.00000 0.00000 -0.00001 0.00000 2.26701 A6 1.78564 0.00000 -0.00001 0.00001 0.00000 1.78564 A7 1.78604 0.00000 0.00000 0.00000 0.00000 1.78603 A8 1.96644 0.00000 0.00000 0.00000 0.00000 1.96643 A9 2.01285 0.00000 0.00001 -0.00001 0.00000 2.01285 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12121 A11 2.14911 0.00000 -0.00001 0.00000 0.00000 2.14910 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20658 0.00000 0.00000 0.00000 -0.00001 2.20658 A15 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A17 1.85361 0.00000 0.00000 0.00001 0.00000 1.85362 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A20 1.89670 0.00000 0.00000 -0.00001 0.00000 1.89670 A21 1.91993 0.00000 0.00000 0.00000 0.00000 1.91994 A22 1.92321 0.00000 0.00000 0.00001 0.00000 1.92321 A23 1.86724 0.00000 0.00000 0.00000 0.00000 1.86724 A24 1.90836 0.00000 -0.00001 0.00000 0.00000 1.90836 A25 1.91643 0.00000 0.00000 0.00000 0.00000 1.91642 A26 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A27 1.94814 0.00000 0.00000 0.00000 0.00000 1.94814 A28 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A29 1.88114 0.00000 0.00000 0.00001 0.00001 1.88115 A30 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91099 A31 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A32 1.88752 0.00000 0.00000 -0.00001 0.00000 1.88751 A33 1.92415 0.00000 -0.00001 0.00000 -0.00001 1.92414 A34 1.92626 0.00000 0.00000 0.00000 0.00001 1.92626 A35 1.93163 0.00000 0.00000 0.00000 0.00001 1.93163 A36 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A37 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A38 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A39 1.97960 0.00000 0.00000 0.00001 0.00000 1.97961 A40 2.13560 0.00000 -0.00001 0.00001 0.00000 2.13560 A41 2.16766 0.00000 0.00001 -0.00001 0.00000 2.16765 A42 1.93159 0.00000 0.00000 0.00000 0.00000 1.93159 A43 2.10551 0.00000 0.00001 0.00001 0.00002 2.10553 A44 2.24579 0.00000 0.00000 -0.00001 -0.00001 2.24578 A45 1.98895 0.00000 0.00000 0.00000 0.00001 1.98896 A46 2.08750 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.20664 0.00000 0.00000 0.00000 -0.00001 2.20663 A48 2.11638 0.00000 0.00000 0.00000 -0.00001 2.11637 A49 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A50 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 A51 2.11075 0.00000 0.00000 0.00000 -0.00001 2.11074 A52 2.09688 0.00000 0.00000 -0.00001 -0.00001 2.09687 A53 2.07540 0.00000 0.00001 0.00001 0.00001 2.07541 A54 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A55 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A58 2.09900 0.00000 0.00000 0.00000 0.00000 2.09899 A59 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A60 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A61 2.09028 0.00000 0.00000 0.00000 0.00000 2.09027 A62 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A63 2.10962 0.00000 0.00000 0.00000 -0.00001 2.10962 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09162 0.00000 0.00000 0.00000 0.00001 2.09162 A66 2.10347 0.00000 0.00000 -0.00001 0.00000 2.10347 A67 2.13999 0.00000 -0.00001 0.00001 0.00000 2.13999 A68 2.03963 0.00000 0.00000 0.00000 0.00000 2.03963 A69 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A70 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A71 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A72 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A73 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 A74 2.13832 0.00000 0.00000 0.00000 0.00000 2.13832 A75 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A78 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A79 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A80 2.08088 0.00000 0.00000 0.00000 0.00000 2.08088 A81 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A82 2.04980 0.00000 0.00000 0.00000 0.00000 2.04979 A83 2.15158 0.00000 0.00000 0.00000 0.00000 2.15159 A84 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 A85 3.14367 0.00000 -0.00001 0.00000 0.00000 3.14366 D1 0.00027 0.00000 -0.00001 0.00001 0.00000 0.00026 D2 3.11528 0.00000 0.00000 0.00001 0.00001 3.11529 D3 0.00646 0.00000 0.00001 0.00000 0.00001 0.00647 D4 -3.11150 0.00000 0.00002 0.00001 0.00003 -3.11147 D5 1.22219 0.00000 -0.00005 -0.00001 -0.00007 1.22213 D6 -0.88311 0.00000 -0.00005 -0.00002 -0.00007 -0.88318 D7 -2.98019 0.00000 -0.00005 -0.00002 -0.00007 -2.98026 D8 0.00159 0.00000 0.00000 0.00002 0.00002 0.00161 D9 3.11851 0.00000 -0.00001 0.00002 0.00001 3.11852 D10 -0.00297 0.00000 0.00000 -0.00001 -0.00001 -0.00298 D11 -3.13636 0.00000 0.00000 -0.00001 -0.00001 -3.13638 D12 -3.11691 0.00000 0.00001 -0.00001 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-0.00001 3.14076 D50 2.06673 0.00000 0.00000 0.00000 0.00000 2.06672 D51 -1.05934 0.00000 0.00000 0.00000 -0.00001 -1.05935 D52 -2.11007 0.00000 -0.00001 0.00000 -0.00001 -2.11009 D53 1.04704 0.00000 -0.00001 0.00000 -0.00001 1.04703 D54 1.00577 0.00000 -0.00001 -0.00001 -0.00001 1.00576 D55 3.10140 0.00000 -0.00001 -0.00001 -0.00002 3.10139 D56 -1.09093 0.00000 0.00000 0.00000 -0.00001 -1.09094 D57 -1.14430 0.00000 -0.00001 0.00000 0.00000 -1.14431 D58 0.95133 0.00000 -0.00001 0.00000 -0.00001 0.95132 D59 3.04218 0.00000 -0.00001 0.00000 0.00000 3.04218 D60 3.07939 0.00000 -0.00001 0.00001 0.00000 3.07939 D61 -1.10817 0.00000 -0.00002 0.00001 0.00000 -1.10817 D62 0.98269 0.00000 -0.00001 0.00001 0.00000 0.98269 D63 2.35552 0.00000 0.00003 0.00006 0.00009 2.35561 D64 -0.81556 0.00000 0.00003 0.00007 0.00010 -0.81545 D65 -1.77021 0.00000 0.00003 0.00006 0.00008 -1.77012 D66 1.34190 0.00000 0.00003 0.00006 0.00010 1.34200 D67 0.29635 0.00000 0.00003 0.00005 0.00008 0.29643 D68 -2.87473 0.00000 0.00004 0.00006 0.00010 -2.87463 D69 -0.01178 0.00000 -0.00001 0.00000 -0.00001 -0.01179 D70 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D71 3.10377 0.00000 -0.00002 -0.00002 -0.00003 3.10374 D72 -0.02295 0.00000 0.00000 -0.00002 -0.00002 -0.02298 D73 2.87579 0.00000 -0.00012 -0.00023 -0.00036 2.87543 D74 -0.26909 0.00000 -0.00013 -0.00023 -0.00036 -0.26945 D75 -0.28143 0.00000 -0.00014 -0.00023 -0.00037 -0.28180 D76 2.85687 0.00000 -0.00014 -0.00023 -0.00037 2.85651 D77 3.12741 0.00000 -0.00001 -0.00001 -0.00002 3.12739 D78 -0.03358 0.00000 -0.00002 -0.00003 -0.00004 -0.03362 D79 -0.01095 0.00000 -0.00001 -0.00002 -0.00002 -0.01097 D80 3.11126 0.00000 -0.00001 -0.00003 -0.00004 3.11122 D81 -3.13041 0.00000 0.00001 0.00001 0.00002 -3.13039 D82 0.00350 0.00000 0.00001 0.00001 0.00002 0.00352 D83 0.00798 0.00000 0.00000 0.00001 0.00002 0.00800 D84 -3.14130 0.00000 0.00001 0.00002 0.00002 -3.14128 D85 0.00612 0.00000 0.00000 0.00001 0.00001 0.00613 D86 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D87 -3.11632 0.00000 0.00001 0.00002 0.00003 -3.11629 D88 0.01583 0.00000 0.00001 0.00001 0.00002 0.01585 D89 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D90 0.00182 0.00000 0.00000 0.00000 0.00001 0.00182 D91 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D92 -3.13039 0.00000 0.00000 0.00001 0.00002 -3.13037 D93 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D94 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D95 -0.00473 0.00000 0.00000 -0.00001 -0.00001 -0.00474 D96 3.13966 0.00000 0.00000 -0.00001 -0.00001 3.13965 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13411 0.00000 0.00000 0.00000 -0.00001 -3.13411 D99 3.13854 0.00000 0.00000 0.00000 -0.00001 3.13853 D100 0.00468 0.00000 0.00000 0.00000 -0.00001 0.00467 D101 -3.12790 0.00000 0.00000 0.00000 -0.00001 -3.12790 D102 0.01028 0.00000 0.00000 -0.00001 -0.00001 0.01027 D103 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D104 3.13722 0.00000 0.00000 -0.00001 -0.00001 3.13721 D105 -0.01213 0.00000 0.00001 0.00000 0.00000 -0.01213 D106 3.12758 0.00000 0.00000 0.00000 0.00001 3.12758 D107 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D108 0.00097 0.00000 0.00000 0.00001 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00001 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D111 0.00410 0.00000 0.00000 0.00001 0.00001 0.00411 D112 -3.13781 0.00000 0.00001 0.00000 0.00001 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 -0.00001 0.00001 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 -0.00001 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00001 0.00000 3.13941 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001229 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.081175D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.970984 6.694539 2 9 0 -2.023071 10.808003 2.783094 3 9 0 2.362353 9.383762 -0.107224 4 8 0 1.105283 8.436466 4.439442 5 7 0 1.124120 11.225613 5.093219 6 7 0 2.124806 10.947005 5.973258 7 7 0 2.720579 12.658919 4.604101 8 7 0 -0.484821 7.370867 6.500842 9 7 0 3.755650 4.180377 12.021357 10 6 0 3.051658 11.831484 5.636268 11 6 0 1.503623 12.245072 4.289259 12 6 0 -0.102914 10.449726 5.096607 13 6 0 -0.046675 9.201087 4.157452 14 6 0 -1.343762 8.329523 4.369109 15 6 0 -1.356242 7.094810 3.443942 16 6 0 -1.464390 7.883043 5.807239 17 6 0 -2.188518 7.268847 8.062704 18 6 0 -0.866315 7.021694 7.786845 19 6 0 2.976349 4.665570 11.306086 20 6 0 0.122604 6.426245 8.703381 21 6 0 -0.117730 6.350262 10.086811 22 6 0 0.810841 5.773077 10.941654 23 6 0 2.014627 5.261161 10.426836 24 6 0 2.269693 5.340114 9.047786 25 6 0 1.332041 5.916672 8.200504 26 6 0 0.062919 9.653859 2.698056 27 6 0 1.178379 9.306110 1.927953 28 6 0 1.274392 9.736252 0.610278 29 6 0 0.294729 10.513297 0.005168 30 6 0 -0.822510 10.868592 0.760145 31 6 0 -0.915393 10.437295 2.076063 32 1 0 3.997304 11.886320 6.157792 33 1 0 0.870332 12.647110 3.511369 34 1 0 0.967549 8.025423 5.314422 35 1 0 -2.208381 8.955070 4.133229 36 1 0 -2.739059 7.061457 8.968056 37 1 0 -1.030553 6.761428 10.504498 38 1 0 0.616508 5.722574 12.007309 39 1 0 3.198486 4.947464 8.648737 40 1 0 1.527931 5.970177 7.136339 41 1 0 1.964444 8.704849 2.364653 42 1 0 0.407381 10.829110 -1.025461 43 1 0 -1.620494 11.472723 0.343548 44 1 0 -0.930446 11.099830 4.808988 45 1 0 -0.255200 10.125704 6.126529 46 1 0 -0.467310 6.484530 3.616269 47 1 0 -2.242675 6.484395 3.635995 48 1 0 -1.371349 7.399059 2.394912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925080 0.000000 3 F 8.761244 5.441906 0.000000 4 O 4.686163 4.260783 4.811420 0.000000 5 N 5.474389 3.926307 5.654224 2.864807 0.000000 6 N 5.949501 5.234630 6.282709 3.113652 1.361420 7 N 7.668066 5.407788 5.749049 4.523870 2.200520 8 N 2.569886 5.291669 7.471591 2.813059 4.407851 9 N 9.384063 12.754001 13.270982 9.089784 10.225429 10 C 7.235863 5.911090 6.281257 4.092300 2.092220 11 C 6.642398 4.095274 5.315409 3.832324 1.352654 12 C 4.117397 3.027822 5.856081 2.438201 1.451766 13 C 4.065921 2.894335 4.901454 1.411089 2.518952 14 C 2.863708 3.019895 5.906291 2.452388 3.873256 15 C 3.736057 3.830036 5.628324 2.974923 5.092724 16 C 1.755111 4.244168 7.202568 2.963168 4.287537 17 C 1.727778 6.358245 9.588067 5.033934 5.953772 18 C 2.558443 6.380575 8.849858 4.134475 5.374977 19 C 8.223395 11.634650 12.365354 8.054275 9.223049 20 C 4.002982 7.671605 9.559820 4.815374 6.088533 21 C 4.722789 8.766188 10.921139 6.143353 7.088525 22 C 6.099998 9.997181 11.726975 7.032716 8.002029 23 C 6.795653 10.271186 11.317384 6.838008 8.050786 24 C 6.322814 9.357991 10.008690 5.672748 7.182620 25 C 5.004850 8.033070 9.060938 4.532810 6.154941 26 C 5.295263 2.385504 3.637299 2.366642 3.055055 27 C 6.462423 3.638162 2.355795 2.658797 3.702208 28 C 7.628984 4.091826 1.350081 4.047288 4.726261 29 C 7.868265 3.629865 2.358718 4.963165 5.204185 30 C 6.946314 2.353155 3.619448 4.813403 4.763650 31 C 5.626693 1.365381 4.076800 3.697568 3.726162 32 H 8.015412 6.985433 6.941635 4.818507 3.134492 33 H 6.840618 3.504922 5.096056 4.318107 2.141801 34 H 4.178558 4.805640 5.760626 0.976482 3.211644 35 H 2.849243 2.300123 6.249546 3.367950 4.145178 36 H 2.460148 7.266568 10.666687 6.097373 6.875951 37 H 4.445685 8.773822 11.445396 6.644732 7.338494 38 H 6.796173 10.858872 12.775530 8.054608 8.851313 39 H 7.147484 9.798792 9.851229 5.854297 7.507320 40 H 4.948236 7.413832 8.050964 3.678921 5.653053 41 H 6.610281 4.527540 2.594114 2.261623 3.808604 42 H 8.900308 4.518034 2.598867 6.006412 6.173263 43 H 7.378010 2.560333 4.519958 5.781441 5.491206 44 H 4.186864 2.320180 6.160889 3.372575 2.077943 45 H 3.516952 3.843106 6.801599 2.747854 2.044517 46 H 4.240224 4.669795 5.502449 2.638317 5.214585 47 H 3.478879 4.412397 6.604870 3.957895 5.994827 48 H 4.624850 3.492324 4.913274 3.374911 5.305727 6 7 8 9 10 6 N 0.000000 7 N 2.271604 0.000000 8 N 4.458392 6.468053 0.000000 9 N 9.220977 11.312503 7.657474 0.000000 10 C 1.324734 1.363682 5.757714 9.990216 0.000000 11 C 2.215107 1.323396 5.709893 11.397205 2.093299 12 C 2.445105 3.618731 3.405451 10.106701 3.485946 13 C 3.325764 4.451268 3.005520 10.075029 4.324991 14 C 4.632005 5.942875 2.490198 10.088425 5.761002 15 C 5.775339 6.994694 3.190646 10.401798 6.831688 16 C 4.722049 6.463010 1.304977 8.920416 6.001175 17 C 6.041472 8.069327 2.313527 7.780920 7.359667 18 C 5.257753 7.400944 1.386097 6.882349 6.565788 19 C 8.283756 10.434350 6.510661 1.163758 9.137990 20 C 5.647978 7.899354 2.472338 5.408503 6.870456 21 C 6.563561 8.826962 3.746407 4.842927 7.739261 22 C 7.292530 9.551256 4.894127 3.517720 8.358988 23 C 7.223249 9.440839 5.109944 2.596488 8.197203 24 C 6.396166 8.574061 4.265938 3.520680 7.374809 25 C 5.558179 7.766598 2.881756 4.846393 6.672136 26 C 4.080509 4.441458 4.469144 11.424500 4.723103 27 C 4.466851 4.558671 5.236670 11.610008 4.861922 28 C 5.563335 5.155974 6.587004 12.932019 5.727936 29 C 6.257426 5.624822 7.257847 14.016870 6.406836 30 C 5.989105 5.525826 6.730804 13.874677 6.301818 31 C 4.968978 4.954481 5.400652 12.644229 5.509656 32 H 2.103002 2.154273 6.371534 9.686142 1.081315 33 H 3.244219 2.148864 6.213866 12.346276 3.152558 34 H 3.210756 5.004693 1.986306 8.218325 4.351230 35 H 5.111753 6.183435 3.329557 10.981344 6.180687 36 H 6.908218 8.954514 3.356259 7.733337 8.208920 37 H 6.928743 9.146916 4.086380 5.645390 8.128320 38 H 8.122771 10.360862 5.852433 3.497539 9.156359 39 H 6.656235 8.720895 4.904394 3.503344 7.515734 40 H 5.145662 7.250786 2.533171 5.659463 6.239141 41 H 4.251472 4.606683 4.988634 10.813473 4.654175 42 H 7.207324 6.355396 8.330709 15.021186 7.237098 43 H 6.782130 6.197120 7.485135 14.780137 7.068988 44 H 3.273140 3.975264 4.118995 11.038868 4.132416 45 H 2.522391 4.194071 2.789617 9.283470 3.753046 46 H 5.673460 7.018656 3.017724 9.684422 6.712187 47 H 6.667277 7.980969 3.476095 10.564218 7.786040 48 H 6.133155 7.020721 4.200642 11.371653 7.050941 11 12 13 14 15 11 C 0.000000 12 C 2.540875 0.000000 13 C 3.418573 1.563417 0.000000 14 C 4.842056 2.562073 1.576977 0.000000 15 C 5.951352 3.944311 2.580788 1.542922 0.000000 16 C 5.490051 2.991065 2.543413 1.510666 2.493628 17 C 7.254902 4.823428 4.855104 3.934627 4.696375 18 C 6.718139 4.423975 4.312083 3.690433 4.371062 19 C 10.433295 9.027511 8.989581 8.955980 9.299778 20 C 7.433064 5.408149 5.328591 4.955665 5.504150 21 C 8.425508 6.458170 6.579479 6.173552 6.798233 22 C 9.307042 7.541257 7.649312 7.374013 7.915738 23 C 9.311606 7.734114 7.686167 7.575598 7.967800 24 C 8.420741 6.881076 6.647408 6.624473 6.901408 25 C 7.441500 5.678190 5.388368 5.259407 5.589253 26 C 3.364809 2.532578 1.531943 2.554415 3.019784 27 C 3.784052 3.604156 2.546067 3.643372 3.689495 28 C 4.458882 4.746912 3.822835 4.791913 4.682638 29 C 4.776390 5.107339 4.368056 5.147572 5.122199 30 C 4.445249 4.415674 3.863184 4.443332 4.661444 31 C 3.744053 3.127933 2.571976 3.143925 3.638358 32 H 3.136649 4.472327 5.250295 6.661620 7.680104 33 H 1.080650 2.879008 3.624003 4.927422 5.982492 34 H 4.375360 2.659056 1.936341 2.515601 3.124858 35 H 4.962603 2.755918 2.175795 1.092938 2.159126 36 H 8.170762 5.780808 5.913447 4.970429 5.694659 37 H 8.667272 6.611304 6.870586 6.340349 7.075922 38 H 10.143877 8.403649 8.611626 8.305476 8.894157 39 H 8.667911 7.334286 6.985415 7.098278 7.241998 40 H 6.890629 5.185221 4.668183 4.633648 4.818407 41 H 4.055815 3.844755 2.739522 3.886251 3.845003 42 H 5.608292 6.155003 5.451533 6.198050 6.085304 43 H 5.091686 5.093245 4.709894 5.114824 5.371070 44 H 2.739780 1.090949 2.193347 2.835299 4.252627 45 H 3.310702 1.090376 2.185329 2.738569 4.194626 46 H 6.125466 4.248172 2.801695 2.176910 1.091942 47 H 6.902674 4.736646 3.531961 2.179449 1.093277 48 H 5.944566 4.267863 2.847564 2.182654 1.092364 16 17 18 19 20 16 C 0.000000 17 C 2.447187 0.000000 18 C 2.240191 1.373100 0.000000 19 C 7.765927 6.631171 5.718605 0.000000 20 C 3.609495 2.541994 1.473960 4.244751 0.000000 21 C 4.741060 3.037922 2.510188 3.728022 1.406205 22 C 5.999237 4.418352 3.784800 2.459433 2.431082 23 C 6.349685 5.223634 4.285890 1.432731 2.812022 24 C 5.559767 4.956415 3.775213 2.460548 2.430697 25 C 4.173051 3.773818 2.494986 3.730101 1.405449 26 C 3.890434 6.287822 5.804097 10.366740 6.817990 27 C 4.904916 7.288457 6.612560 10.616812 7.437386 28 C 6.159847 8.580122 7.965838 11.958629 8.819359 29 C 6.608839 9.034205 8.607776 13.003759 9.612103 30 C 5.899039 8.255393 8.010934 12.811155 9.150011 31 C 4.554917 6.892008 6.654455 11.560787 7.815837 32 H 6.780797 7.950732 7.069172 8.926731 7.162803 33 H 5.780854 7.680946 7.276052 11.353322 8.137276 34 H 2.485451 4.252790 3.237809 7.157090 3.841399 35 H 2.122515 4.276040 4.346032 9.835198 5.719680 36 H 3.505788 1.079707 2.214500 6.623635 2.943240 37 H 4.848761 2.749675 2.735023 4.592432 2.164750 38 H 6.887571 5.081244 4.658196 2.679145 3.413946 39 H 6.199528 5.895088 4.644125 2.681477 3.413331 40 H 3.792037 4.044341 2.694673 4.602903 2.153733 41 H 4.927846 7.195623 6.344003 9.863517 6.983115 42 H 7.672589 10.099946 9.683773 14.023405 10.682542 43 H 6.539272 8.807985 8.705350 13.698378 9.919281 44 H 3.410178 5.181297 5.050043 9.943593 6.173946 45 H 2.567803 3.955770 3.572812 8.190469 4.524257 46 H 2.783946 4.832028 4.223915 8.619785 5.121534 47 H 2.697451 4.496004 4.405975 9.453922 5.592525 48 H 3.447735 5.727879 5.428666 10.285109 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418410 1.405772 0.000000 24 C 2.792806 2.429494 1.404661 0.000000 25 C 2.418262 2.793953 2.419127 1.389064 0.000000 26 C 8.095683 9.142032 9.101593 7.987322 6.771571 27 C 8.774047 9.688354 9.449441 8.222658 7.131395 28 C 10.159115 11.075151 10.813844 9.565991 8.497296 29 C 10.915150 11.930749 11.796361 10.603359 9.453491 30 C 10.387431 11.501966 11.529855 10.431240 9.193614 31 C 9.028410 10.165309 10.252453 9.204941 7.936987 32 H 7.938428 8.391104 8.127022 7.361353 6.849307 33 H 9.157674 10.122500 10.182600 9.273743 8.215836 34 H 5.172977 6.063280 5.905447 4.779589 3.592931 35 H 6.826491 8.099100 8.431385 7.567953 6.189440 36 H 2.937478 4.261079 5.288349 5.296884 4.298083 37 H 1.084788 2.135105 3.395579 3.877341 3.406443 38 H 2.149746 1.084406 2.159984 3.411462 3.878327 39 H 3.877266 3.411738 2.159066 1.084467 2.150324 40 H 3.399699 3.877304 3.401022 2.144952 1.083367 41 H 8.337341 9.137343 8.767001 7.488583 6.498540 42 H 11.992432 12.997619 12.835124 11.621858 10.493116 43 H 11.109864 12.276693 12.388313 11.336057 10.065730 44 H 7.146630 8.307585 8.621121 7.834706 6.594418 45 H 5.473270 6.577783 6.878120 6.149040 4.953448 46 H 6.481370 7.470013 7.351222 6.188881 4.957352 47 H 6.793115 7.950005 8.107802 7.138510 5.825431 48 H 7.863641 8.969535 8.974812 7.858573 6.573484 26 27 28 29 30 26 C 0.000000 27 C 1.399371 0.000000 28 C 2.415217 1.389427 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794402 2.387813 1.394434 0.000000 31 C 1.399193 2.384407 2.726747 2.399745 1.387907 32 H 5.695001 5.700470 6.543085 7.310884 7.307597 33 H 3.205143 3.710038 4.129490 4.144625 3.687557 34 H 3.211780 3.626676 5.014984 5.901726 5.659449 35 H 2.776118 4.056675 5.015091 5.072920 4.118240 36 H 7.340608 8.363483 9.649600 10.072360 9.248635 37 H 8.396569 9.214766 10.585743 11.228037 10.576602 38 H 10.120457 10.712182 12.101022 12.926946 12.451946 39 H 8.209296 8.261208 9.552563 10.682770 10.651669 40 H 5.950977 6.194991 7.539037 8.544841 8.377045 41 H 2.151180 1.081721 2.148906 3.409633 3.875996 42 H 3.919751 3.411249 2.149811 1.083801 2.168543 43 H 3.418458 3.877917 3.386272 2.168658 1.084115 44 H 2.744747 3.995614 4.934554 4.992169 4.056877 45 H 3.475380 4.511643 5.737626 6.158223 5.447184 46 H 3.341991 3.676958 4.758488 5.463672 5.244388 47 H 4.030012 4.752167 5.665624 5.987769 5.432178 48 H 2.689451 3.218075 3.955671 4.264407 3.874448 31 32 33 34 35 31 C 0.000000 32 H 6.549411 0.000000 33 H 3.183111 4.166571 0.000000 34 H 4.455285 4.979681 4.961899 0.000000 35 H 2.846180 7.155530 4.847303 3.513686 0.000000 36 H 7.888067 8.749598 8.602480 5.293129 5.219477 37 H 9.195857 8.392719 9.335870 5.703244 6.840498 38 H 11.099772 9.145403 10.963330 7.086683 8.968286 39 H 9.500646 7.415567 9.544495 5.056537 8.104623 40 H 7.178535 6.485068 7.625895 2.803113 5.646971 41 H 3.373146 5.351839 4.248936 3.186935 4.539046 42 H 3.394511 8.099652 4.909407 6.954751 6.079993 43 H 2.137963 8.095440 4.197438 6.579622 4.587578 44 H 2.812126 5.169194 2.705678 3.648263 2.586457 45 H 4.115728 4.602666 3.803075 2.562384 3.026309 46 H 4.265837 7.454627 6.306955 2.704976 3.066291 47 H 4.452020 8.630040 6.905462 3.936676 2.520446 48 H 3.088760 7.944635 5.814951 3.792929 2.478616 36 37 38 39 40 36 H 0.000000 37 H 2.317253 0.000000 38 H 4.721175 2.459770 0.000000 39 H 6.310734 4.961763 4.306670 0.000000 40 H 4.770040 4.303071 4.961688 2.474681 0.000000 41 H 8.272159 8.888418 10.182912 7.424992 5.517061 42 H 11.133988 12.310713 13.999055 11.660795 9.564509 43 H 9.751543 11.215580 13.195139 11.609381 9.291533 44 H 6.072675 7.160349 9.117224 8.345259 6.146016 45 H 4.861423 5.575494 7.398039 6.715924 4.633322 46 H 5.842543 6.916763 8.494986 6.412984 4.078779 47 H 5.386119 6.980138 8.878862 7.556188 5.170522 48 H 6.722413 8.141751 9.957929 8.124287 5.738350 41 42 43 44 45 41 H 0.000000 42 H 4.292995 0.000000 43 H 4.959614 2.529960 0.000000 44 H 4.482309 5.991983 4.533802 0.000000 45 H 4.593186 7.216977 6.092730 1.772229 0.000000 46 H 3.522753 6.417641 6.076397 4.789370 4.427702 47 H 4.924082 6.901342 6.009220 4.939645 4.838589 48 H 3.582391 5.160241 4.567812 4.440480 4.754509 46 47 48 46 H 0.000000 47 H 1.775475 0.000000 48 H 1.773517 1.770906 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): 0.2277381 0.0713091 0.0647452 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 3103.3464404615 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000345 0.000006 -0.000058 Rot= 1.000000 -0.000002 0.000005 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2429 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3304 1987. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000639 -0.000000357 -0.000000586 2 9 -0.000000166 0.000000358 0.000000673 3 9 0.000000168 0.000000884 0.000000728 4 8 -0.000000102 -0.000000193 0.000001741 5 7 0.000001930 -0.000002809 0.000001876 6 7 -0.000003115 0.000001406 0.000001629 7 7 -0.000000423 0.000000358 0.000002982 8 7 0.000000650 0.000000037 -0.000001077 9 7 0.000000074 -0.000001072 0.000000297 10 6 0.000002959 0.000000670 -0.000002263 11 6 -0.000002460 0.000000853 -0.000001576 12 6 0.000000402 0.000002050 -0.000000293 13 6 -0.000000146 -0.000002060 0.000001006 14 6 0.000001370 0.000001821 -0.000000677 15 6 -0.000000163 -0.000001132 -0.000001398 16 6 -0.000000577 0.000000430 -0.000000141 17 6 0.000000569 -0.000001222 0.000000748 18 6 -0.000001272 -0.000000492 0.000000889 19 6 -0.000001413 0.000000089 -0.000001222 20 6 -0.000000573 -0.000000168 -0.000000926 21 6 -0.000000659 -0.000000597 0.000001219 22 6 -0.000001736 -0.000000240 0.000000514 23 6 0.000000800 -0.000001099 -0.000000088 24 6 0.000000248 -0.000000601 -0.000000675 25 6 0.000000419 -0.000000457 -0.000001150 26 6 0.000000332 0.000000245 -0.000000517 27 6 -0.000000389 0.000000474 0.000000888 28 6 0.000001230 0.000000866 -0.000001138 29 6 0.000000201 0.000000657 0.000000119 30 6 -0.000000392 0.000000913 0.000000363 31 6 0.000000925 0.000000310 -0.000001199 32 1 -0.000000876 -0.000000387 0.000000913 33 1 0.000000896 0.000000136 0.000001308 34 1 -0.000001110 0.000001271 -0.000002111 35 1 0.000000872 -0.000000503 -0.000000074 36 1 0.000000094 -0.000000561 -0.000001051 37 1 0.000000271 -0.000000904 -0.000000783 38 1 -0.000000420 -0.000000731 -0.000000919 39 1 -0.000000595 -0.000000020 -0.000000089 40 1 0.000000014 -0.000000397 0.000000585 41 1 0.000000126 0.000000622 0.000000075 42 1 0.000000613 0.000000646 0.000000786 43 1 0.000000940 0.000000184 0.000000585 44 1 0.000000434 -0.000000707 0.000000969 45 1 -0.000000765 -0.000000136 -0.000000458 46 1 -0.000000278 0.000000600 -0.000000559 47 1 0.000001286 0.000001134 -0.000000651 48 1 0.000000447 -0.000000166 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001012 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 0.000002636 RMS 0.000000494 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= -9.77D-10 DEPred=-1.08D-09 R= 9.04D-01 Trust test= 9.04D-01 RLast= 7.96D-04 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00200 0.00229 0.00250 0.00352 0.00759 Eigenvalues --- 0.00913 0.01046 0.01230 0.01536 0.01561 Eigenvalues --- 0.01738 0.01808 0.01851 0.02003 0.02020 Eigenvalues --- 0.02083 0.02092 0.02111 0.02123 0.02129 Eigenvalues --- 0.02131 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02194 0.02216 0.02225 0.02226 0.02256 Eigenvalues --- 0.02287 0.02423 0.02447 0.02675 0.03041 Eigenvalues --- 0.04293 0.04456 0.04782 0.05103 0.05435 Eigenvalues --- 0.05514 0.05556 0.05905 0.06373 0.06723 Eigenvalues --- 0.07445 0.08040 0.08273 0.09727 0.12661 Eigenvalues --- 0.15401 0.15745 0.15947 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16015 0.16079 0.16112 0.17028 0.17970 Eigenvalues --- 0.19023 0.19167 0.20324 0.22033 0.22143 Eigenvalues --- 0.22382 0.22796 0.22941 0.23168 0.23649 Eigenvalues --- 0.23908 0.24146 0.24673 0.24701 0.24964 Eigenvalues --- 0.25001 0.25010 0.25198 0.25778 0.26371 Eigenvalues --- 0.26766 0.28155 0.28670 0.29018 0.30036 Eigenvalues --- 0.31669 0.31998 0.33368 0.34345 0.34471 Eigenvalues --- 0.34608 0.34790 0.34895 0.35201 0.35326 Eigenvalues --- 0.35346 0.35386 0.35415 0.35450 0.35479 Eigenvalues --- 0.35674 0.35785 0.35940 0.35976 0.36810 Eigenvalues --- 0.36980 0.38338 0.40701 0.41194 0.41854 Eigenvalues --- 0.42433 0.43179 0.44787 0.45038 0.45598 Eigenvalues --- 0.45976 0.46145 0.46255 0.46776 0.46972 Eigenvalues --- 0.47429 0.48058 0.48437 0.49580 0.50520 Eigenvalues --- 0.51286 0.51872 0.52946 0.54246 0.58728 Eigenvalues --- 0.62622 0.63145 1.25576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.31003929D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93131 0.25251 -0.16214 -0.02731 0.00564 Iteration 1 RMS(Cart)= 0.00005269 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61934 0.00000 0.00000 0.00000 0.00000 2.61934 R15 2.19918 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98006 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65652 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65442 0.00000 0.00000 0.00000 0.00000 2.65443 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R42 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86713 0.00000 0.00000 -0.00001 -0.00001 1.86711 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10641 0.00000 0.00000 0.00001 0.00001 2.10642 A5 2.26701 0.00000 0.00000 -0.00001 -0.00001 2.26700 A6 1.78564 0.00000 0.00000 0.00000 0.00000 1.78564 A7 1.78603 0.00000 0.00000 0.00000 0.00000 1.78604 A8 1.96643 0.00000 0.00000 0.00000 0.00000 1.96643 A9 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 A10 2.12121 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.14910 0.00000 0.00000 0.00000 0.00000 2.14911 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A15 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A17 1.85362 0.00000 0.00000 0.00001 0.00000 1.85362 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91994 0.00000 0.00000 0.00000 0.00000 1.91993 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Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.529278D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.970920 6.694515 2 9 0 -2.023061 10.808016 2.783101 3 9 0 2.362354 9.383767 -0.107226 4 8 0 1.105281 8.436462 4.439445 5 7 0 1.124115 11.225609 5.093236 6 7 0 2.124803 10.947001 5.973272 7 7 0 2.720558 12.658940 4.604140 8 7 0 -0.484815 7.370872 6.500834 9 7 0 3.755648 4.180405 12.021374 10 6 0 3.051659 11.831473 5.636272 11 6 0 1.503603 12.245090 4.289296 12 6 0 -0.102917 10.449720 5.096613 13 6 0 -0.046674 9.201086 4.157452 14 6 0 -1.343760 8.329522 4.369101 15 6 0 -1.356237 7.094812 3.443928 16 6 0 -1.464391 7.883032 5.807228 17 6 0 -2.188525 7.268784 8.062679 18 6 0 -0.866313 7.021675 7.786830 19 6 0 2.976350 4.665593 11.306097 20 6 0 0.122610 6.426241 8.703372 21 6 0 -0.117687 6.350356 10.086814 22 6 0 0.810882 5.773179 10.941664 23 6 0 2.014629 5.261176 10.426840 24 6 0 2.269661 5.340037 9.047778 25 6 0 1.332010 5.916586 8.200488 26 6 0 0.062922 9.653863 2.698056 27 6 0 1.178380 9.306112 1.927951 28 6 0 1.274394 9.736259 0.610277 29 6 0 0.294734 10.513309 0.005171 30 6 0 -0.822503 10.868606 0.760150 31 6 0 -0.915387 10.437305 2.076066 32 1 0 3.997309 11.886303 6.157791 33 1 0 0.870304 12.647144 3.511422 34 1 0 0.967528 8.025415 5.314419 35 1 0 -2.208377 8.955069 4.133222 36 1 0 -2.739068 7.061357 8.968021 37 1 0 -1.030476 6.761597 10.504499 38 1 0 0.616581 5.722752 12.007327 39 1 0 3.198424 4.947321 8.648726 40 1 0 1.527872 5.970019 7.136315 41 1 0 1.964444 8.704848 2.364649 42 1 0 0.407386 10.829126 -1.025457 43 1 0 -1.620484 11.472743 0.343558 44 1 0 -0.930447 11.099825 4.808993 45 1 0 -0.255213 10.125691 6.126531 46 1 0 -0.467308 6.484530 3.616257 47 1 0 -2.242672 6.484400 3.635974 48 1 0 -1.371338 7.399063 2.394899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686165 4.260782 4.811428 0.000000 5 N 5.474419 3.926299 5.654239 2.864810 0.000000 6 N 5.949535 5.234623 6.282721 3.113656 1.361419 7 N 7.668095 5.407775 5.749090 4.523888 2.200519 8 N 2.569887 5.291663 7.471585 2.813043 4.407832 9 N 9.384058 12.753996 13.270991 9.089781 10.225408 10 C 7.235899 5.911078 6.281256 4.092296 2.092221 11 C 6.642423 4.095261 5.315452 3.832343 1.352654 12 C 4.117426 3.027816 5.856088 2.438200 1.451766 13 C 4.065934 2.894334 4.901456 1.411088 2.518954 14 C 2.863711 3.019897 5.906286 2.452383 3.873254 15 C 3.736040 3.830043 5.628315 2.974920 5.092725 16 C 1.755111 4.244171 7.202566 2.963162 4.287536 17 C 1.727779 6.358261 9.588066 5.033930 5.953792 18 C 2.558443 6.380576 8.849853 4.134464 5.374971 19 C 8.223390 11.634644 12.365359 8.054270 9.223027 20 C 4.002981 7.671601 9.559814 4.815361 6.088516 21 C 4.722789 8.766151 10.921110 6.143310 7.088440 22 C 6.099996 9.997148 11.726951 7.032681 8.001951 23 C 6.795649 10.271180 11.317386 6.838001 8.050764 24 C 6.322810 9.358015 10.008718 5.672774 7.182662 25 C 5.004847 8.033099 9.060964 4.532839 6.154995 26 C 5.295275 2.385504 3.637299 2.366645 3.055062 27 C 6.462429 3.638162 2.355795 2.658804 3.702221 28 C 7.628990 4.091825 1.350081 4.047295 4.726274 29 C 7.868274 3.629865 2.358718 4.963171 5.204195 30 C 6.946327 2.353155 3.619448 4.813407 4.763655 31 C 5.626710 1.365381 4.076799 3.697571 3.726164 32 H 8.015448 6.985420 6.941628 4.818500 3.134491 33 H 6.840639 3.504911 5.096121 4.318134 2.141802 34 H 4.178544 4.805629 5.760633 0.976481 3.211648 35 H 2.849253 2.300126 6.249541 3.367945 4.145176 36 H 2.460151 7.266592 10.666686 6.097370 6.875982 37 H 4.445682 8.773752 11.445339 6.644660 7.338353 38 H 6.796172 10.858820 12.775491 8.054557 8.851197 39 H 7.147479 9.798838 9.851283 5.854349 7.507408 40 H 4.948233 7.413893 8.051020 3.678999 5.653177 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900315 4.518034 2.598867 6.006417 6.173273 43 H 7.378025 2.560332 4.519959 5.781444 5.491206 44 H 4.186900 2.320172 6.160893 3.372574 2.077941 45 H 3.516979 3.843095 6.801606 2.747853 2.044520 46 H 4.240202 4.669802 5.502445 2.638317 5.214588 47 H 3.478851 4.412400 6.604858 3.957891 5.994825 48 H 4.624839 3.492335 4.913262 3.374908 5.305729 6 7 8 9 10 6 N 0.000000 7 N 2.271604 0.000000 8 N 4.458376 6.468039 0.000000 9 N 9.220955 11.312486 7.657478 0.000000 10 C 1.324735 1.363681 5.757698 9.990194 0.000000 11 C 2.215107 1.323397 5.709878 11.397188 2.093300 12 C 2.445108 3.618729 3.405435 10.106688 3.485947 13 C 3.325768 4.451276 3.005510 10.075027 4.324988 14 C 4.632007 5.942877 2.490197 10.088430 5.760998 15 C 5.775342 6.994703 3.190653 10.401813 6.831682 16 C 4.722054 6.463012 1.304978 8.920419 6.001177 17 C 6.041498 8.069348 2.313527 7.780909 7.359696 18 C 5.257751 7.400940 1.386097 6.882347 6.565788 19 C 8.283734 10.434331 6.510664 1.163759 9.137967 20 C 5.647963 7.899340 2.472340 5.408501 6.870442 21 C 6.563470 8.826867 3.746396 4.842926 7.739168 22 C 7.292444 9.551167 4.894121 3.517719 8.358899 23 C 7.223227 9.440820 5.109947 2.596488 8.197181 24 C 6.396219 8.574122 4.265953 3.520679 7.374866 25 C 5.558245 7.766668 2.881775 4.846392 6.672203 26 C 4.080514 4.441472 4.469137 11.424501 4.723097 27 C 4.466862 4.558701 5.236662 11.610012 4.861921 28 C 5.563345 5.156006 6.586997 12.932025 5.727934 29 C 6.257433 5.624844 7.257840 14.016873 6.406832 30 C 5.989107 5.525834 6.730797 13.874678 6.301810 31 C 4.968979 4.954484 5.400646 12.644228 5.509648 32 H 2.103001 2.154273 6.371516 9.686117 1.081314 33 H 3.244219 2.148863 6.213853 12.346261 3.152557 34 H 3.210769 5.004715 1.986280 8.218331 4.351239 35 H 5.111754 6.183432 3.329555 10.981346 6.180683 36 H 6.908255 8.954547 3.356257 7.733317 8.208964 37 H 6.928594 9.146757 4.086354 5.645392 8.128168 38 H 8.122644 10.360725 5.852421 3.497539 9.156224 39 H 6.656341 8.721015 4.904416 3.503343 7.515848 40 H 5.145808 7.250936 2.533207 5.659462 6.239287 41 H 4.251485 4.606720 4.988626 10.813480 4.654175 42 H 7.207331 6.355418 8.330702 15.021190 7.237093 43 H 6.782128 6.197118 7.485128 14.780135 7.068977 44 H 3.273141 3.975254 4.118980 11.038854 4.132417 45 H 2.522402 4.194072 2.789596 9.283459 3.753059 46 H 5.673465 7.018671 3.017730 9.684438 6.712183 47 H 6.667278 7.980974 3.476107 10.564240 7.786034 48 H 6.133156 7.020731 4.200645 11.371665 7.050933 11 12 13 14 15 11 C 0.000000 12 C 2.540870 0.000000 13 C 3.418582 1.563418 0.000000 14 C 4.842057 2.562070 1.576975 0.000000 15 C 5.951361 3.944311 2.580787 1.542922 0.000000 16 C 5.490051 2.991065 2.543413 1.510667 2.493627 17 C 7.254919 4.823449 4.855112 3.934630 4.696364 18 C 6.718133 4.423972 4.312079 3.690433 4.371061 19 C 10.433277 9.027497 8.989577 8.955984 9.299792 20 C 7.433049 5.408138 5.328584 4.955666 5.504156 21 C 8.425419 6.458104 6.579440 6.173540 6.798246 22 C 9.306960 7.541199 7.649280 7.374005 7.915754 23 C 9.311587 7.734101 7.686162 7.575601 7.967812 24 C 8.420793 6.881111 6.647435 6.624489 6.901413 25 C 7.441561 5.678236 5.388400 5.259423 5.589254 26 C 3.364827 2.532581 1.531945 2.554413 3.019781 27 C 3.784087 3.604162 2.546068 3.643368 3.689487 28 C 4.458918 4.746918 3.822837 4.791909 4.682631 29 C 4.776417 5.107343 4.368057 5.147569 5.122194 30 C 4.445261 4.415675 3.863185 4.443330 4.661444 31 C 3.744059 3.127933 2.571977 3.143925 3.638359 32 H 3.136650 4.472328 5.250290 6.661615 7.680097 33 H 1.080649 2.879004 3.624020 4.927428 5.982510 34 H 4.375376 2.659051 1.936332 2.515584 3.124843 35 H 4.962599 2.755915 2.175792 1.092937 2.159126 36 H 8.170790 5.780838 5.913459 4.970431 5.694642 37 H 8.667122 6.611191 6.870515 6.340319 7.075932 38 H 10.143753 8.403563 8.611577 8.305461 8.894176 39 H 8.668015 7.334355 6.985465 7.098304 7.242001 40 H 6.890764 5.185323 4.668256 4.633681 4.818399 41 H 4.055854 3.844761 2.739523 3.886246 3.844994 42 H 5.608319 6.155006 5.451534 6.198047 6.085299 43 H 5.091688 5.093243 4.709893 5.114823 5.371071 44 H 2.739766 1.090947 2.193347 2.835297 4.252626 45 H 3.310698 1.090376 2.185328 2.738561 4.194621 46 H 6.125482 4.248172 2.801696 2.176910 1.091941 47 H 6.902677 4.736642 3.531958 2.179448 1.093276 48 H 5.944577 4.267863 2.847562 2.182656 1.092363 16 17 18 19 20 16 C 0.000000 17 C 2.447188 0.000000 18 C 2.240192 1.373099 0.000000 19 C 7.765929 6.631161 5.718603 0.000000 20 C 3.609496 2.541990 1.473960 4.244749 0.000000 21 C 4.741051 3.037928 2.510186 3.728021 1.406205 22 C 5.999232 4.418352 3.784798 2.459432 2.431082 23 C 6.349688 5.223625 4.285888 1.432731 2.812020 24 C 5.559778 4.956401 3.775212 2.460547 2.430696 25 C 4.173064 3.773805 2.494987 3.730100 1.405450 26 C 3.890434 6.287829 5.804094 10.366738 6.817985 27 C 4.904915 7.288459 6.612555 10.616814 7.437381 28 C 6.159845 8.580124 7.965834 11.958632 8.819354 29 C 6.608838 9.034210 8.607773 13.003760 9.612099 30 C 5.899040 8.255402 8.010932 12.811154 9.150007 31 C 4.554919 6.892020 6.654454 11.560785 7.815833 32 H 6.780799 7.950762 7.069171 8.926705 7.162789 33 H 5.780855 7.680959 7.276046 11.353306 8.137261 34 H 2.485431 4.252775 3.237790 7.157093 3.841385 35 H 2.122516 4.276048 4.346033 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623616 2.943232 37 H 4.848737 2.749691 2.735016 4.592434 2.164747 38 H 6.887560 5.081248 4.658194 2.679145 3.413946 39 H 6.199545 5.895072 4.644125 2.681475 3.413330 40 H 3.792062 4.044323 2.694675 4.602901 2.153733 41 H 4.927843 7.195622 6.343997 9.863521 6.983109 42 H 7.672587 10.099950 9.683769 14.023407 10.682537 43 H 6.539273 8.807995 8.705348 13.698374 9.919277 44 H 3.410180 5.181323 5.050043 9.943579 6.173937 45 H 2.567798 3.955791 3.572807 8.190456 4.524245 46 H 2.783942 4.832008 4.223909 8.619800 5.121536 47 H 2.697450 4.495987 4.405977 9.453943 5.592536 48 H 3.447734 5.727870 5.428664 10.285120 6.555539 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405773 0.000000 24 C 2.792807 2.429496 1.404662 0.000000 25 C 2.418264 2.793955 2.419127 1.389063 0.000000 26 C 8.095648 9.142003 9.101591 7.987350 6.771601 27 C 8.774014 9.688328 9.449441 8.222687 7.131424 28 C 10.159083 11.075125 10.813844 9.566020 8.497325 29 C 10.915117 11.930722 11.796361 10.603387 9.453519 30 C 10.387397 11.501937 11.529853 10.431267 9.193643 31 C 9.028375 10.165279 10.252450 9.204968 7.937017 32 H 7.938332 8.391009 8.126998 7.361412 6.849375 33 H 9.157589 10.122421 10.182583 9.273794 8.215894 34 H 5.172936 6.063249 5.905445 4.779620 3.592965 35 H 6.826476 8.099088 8.431386 7.567968 6.189457 36 H 2.937492 4.261081 5.288331 5.296855 4.298056 37 H 1.084788 2.135107 3.395580 3.877341 3.406443 38 H 2.149746 1.084405 2.159984 3.411463 3.878329 39 H 3.877267 3.411739 2.159066 1.084467 2.150324 40 H 3.399701 3.877306 3.401022 2.144952 1.083366 41 H 8.337310 9.137318 8.767002 7.488613 6.498569 42 H 11.992399 12.997591 12.835124 11.621885 10.493142 43 H 11.109829 12.276662 12.388309 11.336083 10.065757 44 H 7.146567 8.307529 8.621108 7.834739 6.594461 45 H 5.473199 6.577722 6.878107 6.149078 4.953498 46 H 6.481384 7.470031 7.351235 6.188883 4.957346 47 H 6.793148 7.950039 8.107821 7.138511 5.825423 48 H 7.863649 8.969546 8.974821 7.858578 6.573484 26 27 28 29 30 26 C 0.000000 27 C 1.399371 0.000000 28 C 2.415217 1.389428 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794402 2.387813 1.394435 0.000000 31 C 1.399193 2.384407 2.726746 2.399745 1.387906 32 H 5.694993 5.700464 6.543078 7.310876 7.307587 33 H 3.205177 3.710092 4.129550 4.144675 3.687586 34 H 3.211777 3.626680 5.014988 5.901727 5.659445 35 H 2.776115 4.056670 5.015086 5.072916 4.118238 36 H 7.340619 8.363486 9.649604 10.072368 9.248649 37 H 8.396503 9.214704 10.585682 11.227974 10.576536 38 H 10.120410 10.712139 12.100980 12.926901 12.451899 39 H 8.209347 8.261263 9.552617 10.682822 10.651719 40 H 5.951044 6.195056 7.539097 8.544900 8.377106 41 H 2.151179 1.081721 2.148906 3.409633 3.875995 42 H 3.919751 3.411249 2.149810 1.083801 2.168543 43 H 3.418457 3.877916 3.386271 2.168658 1.084114 44 H 2.744748 3.995617 4.934557 4.992171 4.056876 45 H 3.475381 4.511649 5.737631 6.158225 5.447182 46 H 3.341992 3.676955 4.758486 5.463672 5.244391 47 H 4.030006 4.752157 5.665614 5.987760 5.432174 48 H 2.689447 3.218064 3.955661 4.264402 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549400 0.000000 33 H 3.183131 4.166570 0.000000 34 H 4.455279 4.979689 4.961918 0.000000 35 H 2.846179 7.155526 4.847301 3.513667 0.000000 36 H 7.888084 8.749643 8.602502 5.293115 5.219488 37 H 9.195790 8.392562 9.335724 5.703173 6.840464 38 H 11.099724 9.145259 10.963210 7.086638 8.968266 39 H 9.500696 7.415689 9.544596 5.056596 8.104649 40 H 7.178598 6.485217 7.626024 2.803202 5.647004 41 H 3.373145 5.351833 4.248991 3.186944 4.539041 42 H 3.394510 8.099643 4.909455 6.954752 6.079989 43 H 2.137962 8.095427 4.197452 6.579616 4.587576 44 H 2.812125 5.169195 2.705659 3.648255 2.586455 45 H 4.115725 4.602681 3.803065 2.562379 3.026300 46 H 4.265841 7.454619 6.306981 2.704965 3.066290 47 H 4.452018 8.630033 6.905472 3.936660 2.520443 48 H 3.088764 7.944623 5.814975 3.792915 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317306 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310698 4.961763 4.306671 0.000000 40 H 4.770005 4.303070 4.961689 2.474681 0.000000 41 H 8.272158 8.888359 10.182872 7.425049 5.517126 42 H 11.133995 12.310650 13.999010 11.660847 9.564566 43 H 9.751560 11.215513 13.195089 11.609429 9.291591 44 H 6.072713 7.160238 9.117139 8.345324 6.146110 45 H 4.861455 5.575371 7.397950 6.715996 4.633429 46 H 5.842516 6.916776 8.495009 6.412983 4.078759 47 H 5.386094 6.980178 8.878907 7.556178 5.170491 48 H 6.722399 8.141754 9.957942 8.124292 5.738345 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959613 2.529961 0.000000 44 H 4.482312 5.991985 4.533799 0.000000 45 H 4.593194 7.216979 6.092725 1.772225 0.000000 46 H 3.522748 6.417641 6.076401 4.789370 4.427699 47 H 4.924072 6.901332 6.009218 4.939641 4.838581 48 H 3.582377 5.160235 4.567817 4.440481 4.754504 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773515 1.770903 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): 0.2277374 0.0713091 0.0647452 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 3103.3456458827 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000091 0.000003 -0.000015 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1105 311. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3149 1513. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 -0.000000370 -0.000000663 -0.000000396 2 9 -0.000000138 0.000000294 0.000000427 3 9 -0.000000175 0.000001008 0.000000876 4 8 0.000000080 0.000000234 0.000000763 5 7 0.000000089 -0.000000548 0.000002762 6 7 -0.000000185 -0.000002566 -0.000001950 7 7 0.000000851 -0.000001943 -0.000000090 8 7 0.000000169 -0.000000212 -0.000000987 9 7 -0.000000252 -0.000000806 -0.000000050 10 6 -0.000000926 0.000004163 0.000002175 11 6 -0.000000666 0.000001012 -0.000000397 12 6 0.000000311 0.000001673 0.000000078 13 6 0.000000109 -0.000001109 0.000000304 14 6 0.000000898 0.000001214 -0.000000610 15 6 0.000000142 -0.000000614 -0.000000692 16 6 -0.000000306 -0.000000119 -0.000000022 17 6 0.000000365 -0.000000497 0.000000237 18 6 -0.000000915 -0.000000570 0.000000456 19 6 -0.000000889 -0.000000307 -0.000000635 20 6 -0.000000360 -0.000000341 -0.000000656 21 6 -0.000000351 -0.000000707 0.000000252 22 6 -0.000001244 -0.000000311 -0.000000116 23 6 0.000000512 -0.000000992 -0.000000089 24 6 -0.000000006 -0.000000467 -0.000000200 25 6 -0.000000308 -0.000000080 -0.000000593 26 6 0.000000312 0.000000501 0.000000151 27 6 -0.000000304 0.000000613 0.000000829 28 6 0.000001556 0.000000487 -0.000001111 29 6 0.000000166 0.000000775 0.000000545 30 6 0.000000118 0.000000641 0.000000193 31 6 0.000000690 0.000000283 -0.000000575 32 1 -0.000000539 -0.000000251 0.000000873 33 1 0.000000253 0.000000206 0.000000811 34 1 0.000000076 0.000000413 -0.000000929 35 1 0.000000239 -0.000000220 -0.000000199 36 1 -0.000000199 -0.000000485 -0.000000711 37 1 -0.000000152 -0.000000835 -0.000000511 38 1 -0.000000462 -0.000000821 -0.000000500 39 1 -0.000000215 -0.000000198 -0.000000221 40 1 0.000000052 -0.000000269 -0.000000016 41 1 0.000000347 0.000000399 0.000000182 42 1 0.000000594 0.000000761 0.000000404 43 1 0.000000535 0.000000432 0.000000316 44 1 -0.000000123 -0.000000194 0.000000600 45 1 -0.000000318 -0.000000185 -0.000000074 46 1 0.000000029 0.000000439 -0.000000434 47 1 0.000000513 0.000000498 -0.000000510 48 1 0.000000394 0.000000260 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004163 RMS 0.000000774 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 0.000001785 RMS 0.000000303 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= -3.05D-10 DEPred=-2.53D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.53D-04 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00165 0.00228 0.00253 0.00354 0.00768 Eigenvalues --- 0.00912 0.01041 0.01218 0.01530 0.01562 Eigenvalues --- 0.01738 0.01808 0.01849 0.02002 0.02020 Eigenvalues --- 0.02083 0.02091 0.02111 0.02124 0.02129 Eigenvalues --- 0.02134 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02194 0.02216 0.02226 0.02229 0.02276 Eigenvalues --- 0.02291 0.02426 0.02449 0.03016 0.04257 Eigenvalues --- 0.04454 0.04747 0.05102 0.05358 0.05495 Eigenvalues --- 0.05523 0.05568 0.05886 0.06373 0.06722 Eigenvalues --- 0.07424 0.08039 0.08432 0.09715 0.12613 Eigenvalues --- 0.15273 0.15732 0.15941 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16019 0.16024 0.16121 0.17018 0.18089 Eigenvalues --- 0.19028 0.19294 0.20213 0.22016 0.22300 Eigenvalues --- 0.22413 0.22694 0.22927 0.23101 0.23614 Eigenvalues --- 0.23868 0.24202 0.24648 0.24724 0.24973 Eigenvalues --- 0.25001 0.25026 0.25177 0.25780 0.26341 Eigenvalues --- 0.26794 0.28144 0.28677 0.29033 0.29896 Eigenvalues --- 0.31808 0.31981 0.33140 0.34332 0.34476 Eigenvalues --- 0.34531 0.34772 0.34880 0.35189 0.35315 Eigenvalues --- 0.35346 0.35386 0.35410 0.35451 0.35479 Eigenvalues --- 0.35662 0.35791 0.35938 0.35990 0.36349 Eigenvalues --- 0.36947 0.38663 0.40630 0.41190 0.41853 Eigenvalues --- 0.42443 0.43141 0.44785 0.44904 0.45621 Eigenvalues --- 0.45947 0.46126 0.46261 0.46838 0.46941 Eigenvalues --- 0.47431 0.48107 0.48425 0.49531 0.50528 Eigenvalues --- 0.51206 0.51936 0.52590 0.54285 0.58514 Eigenvalues --- 0.62637 0.63190 1.25566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.30075108D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.66757 0.40777 -0.10914 0.02221 0.01158 Iteration 1 RMS(Cart)= 0.00001022 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61934 0.00000 0.00000 0.00000 0.00000 2.61934 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 -0.00001 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.120272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.970910 6.694513 2 9 0 -2.023055 10.808021 2.783111 3 9 0 2.362345 9.383764 -0.107235 4 8 0 1.105287 8.436465 4.439446 5 7 0 1.124120 11.225613 5.093230 6 7 0 2.124811 10.947013 5.973263 7 7 0 2.720557 12.658947 4.604120 8 7 0 -0.484812 7.370873 6.500837 9 7 0 3.755637 4.180393 12.021383 10 6 0 3.051655 11.831503 5.636270 11 6 0 1.503603 12.245090 4.289279 12 6 0 -0.102910 10.449723 5.096613 13 6 0 -0.046667 9.201087 4.157453 14 6 0 -1.343752 8.329525 4.369103 15 6 0 -1.356232 7.094815 3.443930 16 6 0 -1.464387 7.883033 5.807230 17 6 0 -2.188525 7.268774 8.062678 18 6 0 -0.866312 7.021670 7.786832 19 6 0 2.976342 4.665584 11.306105 20 6 0 0.122610 6.426236 8.703374 21 6 0 -0.117688 6.350355 10.086816 22 6 0 0.810878 5.773177 10.941668 23 6 0 2.014625 5.261169 10.426846 24 6 0 2.269657 5.340026 9.047783 25 6 0 1.332008 5.916576 8.200492 26 6 0 0.062925 9.653864 2.698057 27 6 0 1.178378 9.306111 1.927947 28 6 0 1.274388 9.736258 0.610272 29 6 0 0.294726 10.513309 0.005170 30 6 0 -0.822507 10.868609 0.760154 31 6 0 -0.915385 10.437308 2.076071 32 1 0 3.997302 11.886340 6.157791 33 1 0 0.870304 12.647132 3.511401 34 1 0 0.967529 8.025415 5.314417 35 1 0 -2.208368 8.955072 4.133222 36 1 0 -2.739070 7.061343 8.968018 37 1 0 -1.030476 6.761601 10.504500 38 1 0 0.616576 5.722753 12.007332 39 1 0 3.198419 4.947306 8.648733 40 1 0 1.527872 5.970005 7.136319 41 1 0 1.964442 8.704845 2.364641 42 1 0 0.407375 10.829126 -1.025457 43 1 0 -1.620488 11.472748 0.343566 44 1 0 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6.358260 9.588070 5.033936 5.953807 18 C 2.558443 6.380574 8.849859 4.134470 5.374984 19 C 8.223388 11.634643 12.365377 8.054278 9.223043 20 C 4.002980 7.671599 9.559823 4.815367 6.088529 21 C 4.722788 8.766146 10.921118 6.143315 7.088451 22 C 6.099995 9.997144 11.726963 7.032686 8.001963 23 C 6.795648 10.271179 11.317401 6.838009 8.050780 24 C 6.322809 9.358016 10.008735 5.672783 7.182680 25 C 5.004846 8.033100 9.060978 4.532848 6.155012 26 C 5.295278 2.385503 3.637299 2.366647 3.055059 27 C 6.462431 3.638161 2.355795 2.658807 3.702222 28 C 7.628991 4.091826 1.350081 4.047299 4.726275 29 C 7.868273 3.629865 2.358719 4.963174 5.204192 30 C 6.946326 2.353156 3.619449 4.813409 4.763649 31 C 5.626711 1.365382 4.076799 3.697571 3.726159 32 H 8.015466 6.985409 6.941651 4.818516 3.134489 33 H 6.840648 3.504892 5.096105 4.318125 2.141803 34 H 4.178544 4.805621 5.760637 0.976480 3.211652 35 H 2.849258 2.300121 6.249534 3.367943 4.145172 36 H 2.460151 7.266591 10.666690 6.097377 6.875999 37 H 4.445681 8.773743 11.445343 6.644662 7.338361 38 H 6.796170 10.858814 12.775501 8.054562 8.851207 39 H 7.147478 9.798841 9.851302 5.854359 7.507427 40 H 4.948234 7.413899 8.051035 3.679011 5.653198 41 H 6.610287 4.527538 2.594114 2.261634 3.808623 42 H 8.900313 4.518034 2.598867 6.006420 6.173270 43 H 7.378022 2.560333 4.519959 5.781444 5.491198 44 H 4.186909 2.320164 6.160896 3.372573 2.077941 45 H 3.516994 3.843088 6.801607 2.747851 2.044521 46 H 4.240194 4.669805 5.502447 2.638322 5.214591 47 H 3.478841 4.412395 6.604850 3.957892 5.994822 48 H 4.624836 3.492339 4.913251 3.374905 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271604 0.000000 8 N 4.458390 6.468049 0.000000 9 N 9.220981 11.312518 7.657479 0.000000 10 C 1.324736 1.363680 5.757716 9.990232 0.000000 11 C 2.215108 1.323397 5.709883 11.397211 2.093299 12 C 2.445108 3.618727 3.405439 10.106697 3.485947 13 C 3.325769 4.451273 3.005513 10.075033 4.324995 14 C 4.632008 5.942872 2.490198 10.088432 5.761003 15 C 5.775345 6.994699 3.190653 10.401815 6.831693 16 C 4.722063 6.463016 1.304978 8.920420 6.001189 17 C 6.041520 8.069367 2.313528 7.780907 7.359717 18 C 5.257772 7.400958 1.386098 6.882347 6.565811 19 C 8.283759 10.434361 6.510666 1.163759 9.138003 20 C 5.647986 7.899361 2.472341 5.408501 6.870469 21 C 6.563489 8.826887 3.746396 4.842926 7.739191 22 C 7.292465 9.551190 4.894121 3.517719 8.358926 23 C 7.223252 9.440848 5.109949 2.596488 8.197215 24 C 6.396246 8.574151 4.265955 3.520679 7.374905 25 C 5.558271 7.766693 2.881777 4.846392 6.672239 26 C 4.080513 4.441465 4.469139 11.424510 4.723104 27 C 4.466865 4.558698 5.236667 11.610026 4.861937 28 C 5.563346 5.156000 6.587002 12.932041 5.727948 29 C 6.257430 5.624833 7.257842 14.016886 6.406838 30 C 5.989101 5.525820 6.730798 13.874686 6.301809 31 C 4.968974 4.954471 5.400646 12.644235 5.509646 32 H 2.103000 2.154273 6.371536 9.686162 1.081314 33 H 3.244219 2.148862 6.213854 12.346279 3.152556 34 H 3.210780 5.004722 1.986281 8.218341 4.351261 35 H 5.111753 6.183424 3.329555 10.981348 6.180683 36 H 6.908279 8.954569 3.356258 7.733313 8.208987 37 H 6.928609 9.146771 4.086352 5.645391 8.128183 38 H 8.122662 10.360746 5.852421 3.497539 9.156247 39 H 6.656369 8.721046 4.904418 3.503344 7.515892 40 H 5.145837 7.250964 2.533211 5.659461 6.239328 41 H 4.251492 4.606722 4.988632 10.813497 4.654199 42 H 7.207327 6.355406 8.330704 15.021203 7.237097 43 H 6.782120 6.197101 7.485127 14.780141 7.068970 44 H 3.273139 3.975252 4.118981 11.038859 4.132412 45 H 2.522405 4.194074 2.789600 9.283466 3.753059 46 H 5.673473 7.018674 3.017729 9.684439 6.712202 47 H 6.667282 7.980968 3.476108 10.564244 7.786044 48 H 6.133155 7.020721 4.200644 11.371665 7.050940 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418576 1.563418 0.000000 14 C 4.842050 2.562069 1.576973 0.000000 15 C 5.951353 3.944311 2.580786 1.542923 0.000000 16 C 5.490052 2.991069 2.543415 1.510668 2.493627 17 C 7.254934 4.823461 4.855118 3.934632 4.696362 18 C 6.718146 4.423981 4.312084 3.690434 4.371060 19 C 10.433298 9.027505 8.989583 8.955985 9.299793 20 C 7.433063 5.408145 5.328588 4.955667 5.504155 21 C 8.425433 6.458109 6.579443 6.173540 6.798246 22 C 9.306976 7.541205 7.649283 7.374006 7.915755 23 C 9.311607 7.734109 7.686168 7.575603 7.967813 24 C 8.420814 6.881122 6.647442 6.624491 6.901415 25 C 7.441580 5.678246 5.388407 5.259426 5.589254 26 C 3.364817 2.532581 1.531945 2.554410 3.019779 27 C 3.784080 3.604164 2.546069 3.643365 3.689483 28 C 4.458910 4.746919 3.822838 4.791906 4.682627 29 C 4.776404 5.107342 4.368058 5.147566 5.122190 30 C 4.445246 4.415672 3.863184 4.443327 4.661441 31 C 3.744045 3.127930 2.571977 3.143922 3.638357 32 H 3.136650 4.472327 5.250298 6.661621 7.680110 33 H 1.080648 2.879001 3.624010 4.927416 5.982495 34 H 4.375378 2.659050 1.936328 2.515576 3.124837 35 H 4.962590 2.755913 2.175790 1.092936 2.159125 36 H 8.170807 5.780851 5.913465 4.970434 5.694638 37 H 8.667132 6.611193 6.870515 6.340317 7.075931 38 H 10.143767 8.403567 8.611579 8.305461 8.894176 39 H 8.668038 7.334366 6.985473 7.098307 7.242003 40 H 6.890784 5.185337 4.668266 4.633685 4.818401 41 H 4.055852 3.844765 2.739524 3.886243 3.844989 42 H 5.608306 6.155005 5.451534 6.198043 6.085295 43 H 5.091670 5.093238 4.709892 5.114820 5.371069 44 H 2.739764 1.090947 2.193347 2.835295 4.252625 45 H 3.310699 1.090376 2.185327 2.738561 4.194621 46 H 6.125479 4.248175 2.801699 2.176911 1.091941 47 H 6.902667 4.736640 3.531956 2.179447 1.093275 48 H 5.944565 4.267862 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240193 1.373099 0.000000 19 C 7.765930 6.631159 5.718602 0.000000 20 C 3.609497 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037926 2.510186 3.728021 1.406205 22 C 5.999232 4.418350 3.784798 2.459433 2.431082 23 C 6.349689 5.223623 4.285888 1.432731 2.812020 24 C 5.559780 4.956399 3.775212 2.460547 2.430696 25 C 4.173067 3.773803 2.494987 3.730100 1.405450 26 C 3.890435 6.287833 5.804098 10.366746 6.817990 27 C 4.904916 7.288464 6.612561 10.616827 7.437388 28 C 6.159846 8.580128 7.965839 11.958646 8.819362 29 C 6.608837 9.034212 8.607776 13.003771 9.612104 30 C 5.899038 8.255403 8.010933 12.811161 9.150009 31 C 4.554917 6.892022 6.654456 11.560790 7.815835 32 H 6.780812 7.950784 7.069196 8.926748 7.162819 33 H 5.780852 7.680970 7.276055 11.353322 8.137271 34 H 2.485428 4.252778 3.237794 7.157102 3.841392 35 H 2.122517 4.276052 4.346035 9.835201 5.719682 36 H 3.505791 1.079707 2.214496 6.623612 2.943230 37 H 4.848735 2.749690 2.735015 4.592433 2.164747 38 H 6.887560 5.081247 4.658193 2.679145 3.413946 39 H 6.199548 5.895069 4.644125 2.681475 3.413330 40 H 3.792066 4.044323 2.694677 4.602901 2.153734 41 H 4.927846 7.195628 6.344005 9.863536 6.983118 42 H 7.672586 10.099951 9.683772 14.023419 10.682542 43 H 6.539269 8.807994 8.705348 13.698379 9.919277 44 H 3.410179 5.181330 5.050047 9.943584 6.173941 45 H 2.567802 3.955805 3.572817 8.190463 4.524252 46 H 2.783941 4.832003 4.223906 8.619800 5.121534 47 H 2.697448 4.495983 4.405976 9.453946 5.592537 48 H 3.447734 5.727868 5.428662 10.285120 6.555537 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405773 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095651 9.142007 9.101598 7.987358 6.771609 27 C 8.774021 9.688336 9.449453 8.222700 7.131436 28 C 10.159090 11.075134 10.813857 9.566034 8.497337 29 C 10.915121 11.930727 11.796370 10.603399 9.453529 30 C 10.387397 11.501939 11.529858 10.431275 9.193650 31 C 9.028375 10.165280 10.252455 9.204974 7.937023 32 H 7.938357 8.391040 8.127037 7.361457 6.849416 33 H 9.157599 10.122434 10.182598 9.273809 8.215907 34 H 5.172941 6.063256 5.905455 4.779631 3.592976 35 H 6.826476 8.099089 8.431387 7.567971 6.189460 36 H 2.937491 4.261079 5.288328 5.296852 4.298053 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149746 1.084405 2.159984 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150324 40 H 3.399701 3.877306 3.401022 2.144951 1.083366 41 H 8.337319 9.137329 8.767016 7.488628 6.498582 42 H 11.992402 12.997597 12.835134 11.621897 10.493152 43 H 11.109827 12.276662 12.388313 11.336089 10.065762 44 H 7.146568 8.307530 8.621112 7.834746 6.594468 45 H 5.473204 6.577727 6.878113 6.149087 4.953508 46 H 6.481382 7.470031 7.351235 6.188884 4.957345 47 H 6.793149 7.950042 8.107824 7.138514 5.825425 48 H 7.863648 8.969546 8.974821 7.858578 6.573483 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389428 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794402 2.387813 1.394435 0.000000 31 C 1.399193 2.384406 2.726746 2.399745 1.387906 32 H 5.695001 5.700482 6.543095 7.310884 7.307586 33 H 3.205159 3.710076 4.129531 4.144652 3.687562 34 H 3.211775 3.626682 5.014990 5.901727 5.659443 35 H 2.776109 4.056664 5.015079 5.072908 4.118230 36 H 7.340623 8.363491 9.649608 10.072369 9.248649 37 H 8.396503 9.214707 10.585685 11.227974 10.576532 38 H 10.120413 10.712146 12.100988 12.926906 12.451899 39 H 8.209358 8.261278 9.552634 10.682836 10.651730 40 H 5.951055 6.195070 7.539111 8.544913 8.377116 41 H 2.151179 1.081721 2.148906 3.409633 3.875995 42 H 3.919751 3.411248 2.149810 1.083801 2.168543 43 H 3.418456 3.877915 3.386272 2.168658 1.084114 44 H 2.744749 3.995620 4.934560 4.992172 4.056875 45 H 3.475380 4.511650 5.737632 6.158224 5.447178 46 H 3.341995 3.676957 4.758489 5.463675 5.244395 47 H 4.030001 4.752151 5.665607 5.987751 5.432166 48 H 2.689443 3.218054 3.955652 4.264396 3.874447 31 32 33 34 35 31 C 0.000000 32 H 6.549399 0.000000 33 H 3.183109 4.166570 0.000000 34 H 4.455275 4.979713 4.961914 0.000000 35 H 2.846173 7.155526 4.847287 3.513660 0.000000 36 H 7.888086 8.749667 8.602517 5.293119 5.219493 37 H 9.195786 8.392579 9.335731 5.703175 6.840462 38 H 11.099724 9.145285 10.963222 7.086644 8.968266 39 H 9.500705 7.415740 9.544612 5.056608 8.104651 40 H 7.178608 6.485262 7.626038 2.803216 5.647008 41 H 3.373145 5.351861 4.248979 3.186948 4.539035 42 H 3.394509 8.099650 4.909433 6.954752 6.079981 43 H 2.137961 8.095421 4.197428 6.579612 4.587569 44 H 2.812123 5.169189 2.705660 3.648252 2.586452 45 H 4.115722 4.602679 3.803067 2.562377 3.026299 46 H 4.265844 7.454641 6.306971 2.704962 3.066289 47 H 4.452011 8.630045 6.905454 3.936655 2.520439 48 H 3.088763 7.944631 5.814954 3.792906 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317308 0.000000 38 H 4.721187 2.459774 0.000000 39 H 6.310694 4.961762 4.306671 0.000000 40 H 4.770003 4.303069 4.961689 2.474679 0.000000 41 H 8.272165 8.888365 10.182882 7.425066 5.517142 42 H 11.133995 12.310650 13.999014 11.660861 9.564578 43 H 9.751558 11.215507 13.195087 11.609438 9.291600 44 H 6.072721 7.160235 9.117138 8.345332 6.146120 45 H 4.861470 5.575373 7.397953 6.716005 4.633442 46 H 5.842509 6.916773 8.495008 6.412984 4.078759 47 H 5.386088 6.980178 8.878909 7.556181 5.170493 48 H 6.722397 8.141752 9.957941 8.124291 5.738345 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482316 5.991985 4.533795 0.000000 45 H 4.593197 7.216977 6.092720 1.772224 0.000000 46 H 3.522750 6.417644 6.076405 4.789371 4.427700 47 H 4.924066 6.901324 6.009210 4.939636 4.838581 48 H 3.582366 5.160229 4.567817 4.440480 4.754503 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770902 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): 0.2277376 0.0713089 0.0647451 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 3103.3449094602 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.000003 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2429 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2733 2665. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 4 cycles NFock= 4 Conv=0.20D-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 -0.000000309 -0.000000216 -0.000000401 2 9 -0.000000088 0.000000321 0.000000043 3 9 -0.000000016 0.000000960 0.000000686 4 8 0.000000064 0.000000339 0.000000347 5 7 0.000000030 -0.000000720 0.000000900 6 7 -0.000001179 0.000000496 0.000000542 7 7 -0.000000386 0.000000302 0.000001659 8 7 0.000000122 -0.000000009 -0.000000605 9 7 -0.000000325 -0.000000738 -0.000000132 10 6 0.000000777 0.000000271 -0.000000305 11 6 0.000000086 0.000000264 0.000000122 12 6 0.000000304 0.000000693 0.000000079 13 6 -0.000000366 -0.000000257 -0.000000059 14 6 0.000000347 0.000000483 -0.000000398 15 6 0.000000246 -0.000000196 -0.000000287 16 6 -0.000000202 -0.000000547 -0.000000123 17 6 0.000000096 -0.000000465 -0.000000486 18 6 -0.000000312 -0.000000394 -0.000000072 19 6 -0.000000718 -0.000000417 -0.000000461 20 6 -0.000000138 -0.000000425 -0.000000634 21 6 -0.000000178 -0.000000739 -0.000000075 22 6 -0.000000603 -0.000000560 -0.000000355 23 6 0.000000026 -0.000000730 -0.000000362 24 6 -0.000000258 -0.000000377 -0.000000010 25 6 -0.000000241 -0.000000227 -0.000000131 26 6 0.000000427 0.000000336 0.000000232 27 6 -0.000000030 0.000000596 0.000000551 28 6 0.000001173 0.000000469 -0.000000413 29 6 0.000000275 0.000000721 0.000000535 30 6 0.000000328 0.000000560 0.000000170 31 6 0.000000408 0.000000409 -0.000000172 32 1 -0.000000257 -0.000000021 0.000000886 33 1 -0.000000029 0.000000203 0.000000569 34 1 0.000000556 -0.000000176 -0.000000091 35 1 0.000000023 -0.000000094 -0.000000116 36 1 -0.000000354 -0.000000555 -0.000000494 37 1 -0.000000452 -0.000000696 -0.000000340 38 1 -0.000000496 -0.000000820 -0.000000349 39 1 -0.000000180 -0.000000246 -0.000000202 40 1 -0.000000008 -0.000000169 -0.000000238 41 1 0.000000390 0.000000378 0.000000203 42 1 0.000000544 0.000000833 0.000000257 43 1 0.000000347 0.000000566 0.000000164 44 1 -0.000000146 -0.000000013 0.000000381 45 1 -0.000000116 -0.000000190 0.000000135 46 1 0.000000220 0.000000258 -0.000000367 47 1 0.000000240 0.000000150 -0.000000489 48 1 0.000000359 0.000000389 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000445 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 0.000001050 RMS 0.000000152 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= -5.00D-11 DEPred=-1.12D-10 R= 4.47D-01 Trust test= 4.47D-01 RLast= 6.65D-05 DXMaxT set to 1.69D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00195 0.00227 0.00254 0.00353 0.00765 Eigenvalues --- 0.00915 0.01005 0.01272 0.01521 0.01564 Eigenvalues --- 0.01739 0.01800 0.01840 0.02002 0.02020 Eigenvalues --- 0.02083 0.02091 0.02112 0.02125 0.02129 Eigenvalues --- 0.02133 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02231 0.02283 Eigenvalues --- 0.02291 0.02427 0.02450 0.03030 0.04278 Eigenvalues --- 0.04466 0.04729 0.05101 0.05332 0.05518 Eigenvalues --- 0.05556 0.05859 0.06371 0.06693 0.07011 Eigenvalues --- 0.07451 0.08039 0.08371 0.09712 0.12553 Eigenvalues --- 0.15063 0.15724 0.15858 0.15945 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16010 0.16030 0.16126 0.17025 0.18125 Eigenvalues --- 0.19080 0.19708 0.20395 0.21907 0.22149 Eigenvalues --- 0.22322 0.22670 0.22974 0.23040 0.23566 Eigenvalues --- 0.23852 0.24177 0.24677 0.24737 0.24971 Eigenvalues --- 0.24995 0.25027 0.25258 0.25771 0.26374 Eigenvalues --- 0.27018 0.28095 0.28683 0.29048 0.29786 Eigenvalues --- 0.31874 0.31998 0.33858 0.34353 0.34423 Eigenvalues --- 0.34495 0.34766 0.34879 0.35209 0.35327 Eigenvalues --- 0.35346 0.35382 0.35403 0.35455 0.35482 Eigenvalues --- 0.35687 0.35813 0.35905 0.36146 0.36548 Eigenvalues --- 0.36940 0.38412 0.40483 0.41207 0.41861 Eigenvalues --- 0.42448 0.43367 0.44780 0.44888 0.45572 Eigenvalues --- 0.45709 0.46111 0.46252 0.46903 0.47167 Eigenvalues --- 0.47425 0.48230 0.48454 0.49526 0.50389 Eigenvalues --- 0.51283 0.51845 0.52278 0.54051 0.57764 Eigenvalues --- 0.62671 0.63260 1.25523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.20169005D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.81712 0.17266 0.03108 -0.07490 0.05404 Iteration 1 RMS(Cart)= 0.00000568 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61934 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.628080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976152 7.970912 6.694515 2 9 0 -2.023055 10.808021 2.783110 3 9 0 2.362351 9.383764 -0.107226 4 8 0 1.105285 8.436462 4.439448 5 7 0 1.124120 11.225610 5.093230 6 7 0 2.124810 10.947015 5.973263 7 7 0 2.720554 12.658945 4.604115 8 7 0 -0.484816 7.370869 6.500835 9 7 0 3.755643 4.180400 12.021377 10 6 0 3.051655 11.831503 5.636265 11 6 0 1.503601 12.245083 4.289274 12 6 0 -0.102911 10.449720 5.096616 13 6 0 -0.046670 9.201085 4.157456 14 6 0 -1.343756 8.329524 4.369103 15 6 0 -1.356238 7.094814 3.443928 16 6 0 -1.464392 7.883029 5.807229 17 6 0 -2.188526 7.268778 8.062680 18 6 0 -0.866315 7.021670 7.786831 19 6 0 2.976346 4.665589 11.306100 20 6 0 0.122609 6.426237 8.703372 21 6 0 -0.117689 6.350352 10.086815 22 6 0 0.810879 5.773176 10.941665 23 6 0 2.014627 5.261173 10.426842 24 6 0 2.269659 5.340032 9.047780 25 6 0 1.332009 5.916581 8.200489 26 6 0 0.062925 9.653863 2.698060 27 6 0 1.178379 9.306110 1.927953 28 6 0 1.274393 9.736258 0.610278 29 6 0 0.294734 10.513311 0.005176 30 6 0 -0.822501 10.868611 0.760157 31 6 0 -0.915383 10.437308 2.076072 32 1 0 3.997302 11.886343 6.157786 33 1 0 0.870302 12.647122 3.511394 34 1 0 0.967529 8.025408 5.314417 35 1 0 -2.208372 8.955072 4.133223 36 1 0 -2.739069 7.061351 8.968022 37 1 0 -1.030478 6.761594 10.504499 38 1 0 0.616577 5.722750 12.007329 39 1 0 3.198422 4.947317 8.648728 40 1 0 1.527872 5.970013 7.136316 41 1 0 1.964442 8.704842 2.364649 42 1 0 0.407386 10.829129 -1.025451 43 1 0 -1.620481 11.472751 0.343567 44 1 0 -0.930445 11.099822 4.809004 45 1 0 -0.255200 10.125690 6.126535 46 1 0 -0.467315 6.484525 3.616260 47 1 0 -2.242678 6.484411 3.635971 48 1 0 -1.371332 7.399067 2.394901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925106 0.000000 3 F 8.761247 5.441906 0.000000 4 O 4.686171 4.260782 4.811427 0.000000 5 N 5.474432 3.926289 5.654233 2.864809 0.000000 6 N 5.949556 5.234614 6.282716 3.113663 1.361417 7 N 7.668109 5.407754 5.749074 4.523889 2.200519 8 N 2.569887 5.291661 7.471584 2.813046 4.407840 9 N 9.384056 12.753992 13.270994 9.089781 10.225416 10 C 7.235919 5.911065 6.281261 4.092313 2.092220 11 C 6.642433 4.095239 5.315432 3.832337 1.352655 12 C 4.117437 3.027812 5.856087 2.438199 1.451764 13 C 4.065939 2.894334 4.901455 1.411087 2.518953 14 C 2.863714 3.019896 5.906282 2.452384 3.873253 15 C 3.736039 3.830043 5.628311 2.974924 5.092724 16 C 1.755112 4.244170 7.202565 2.963167 4.287544 17 C 1.727780 6.358261 9.588066 5.033934 5.953804 18 C 2.558443 6.380574 8.849853 4.134467 5.374982 19 C 8.223388 11.634640 12.365361 8.054270 9.223035 20 C 4.002980 7.671598 9.559814 4.815362 6.088525 21 C 4.722788 8.766147 10.921110 6.143311 7.088450 22 C 6.099995 9.997143 11.726952 7.032681 8.001960 23 C 6.795648 10.271176 11.317388 6.838001 8.050773 24 C 6.322810 9.358012 10.008720 5.672774 7.182670 25 C 5.004846 8.033096 9.060965 4.532840 6.155003 26 C 5.295278 2.385504 3.637299 2.366646 3.055055 27 C 6.462430 3.638161 2.355795 2.658804 3.702216 28 C 7.628992 4.091826 1.350080 4.047296 4.726268 29 C 7.868275 3.629865 2.358718 4.963171 5.204185 30 C 6.946328 2.353156 3.619448 4.813407 4.763644 31 C 5.626712 1.365382 4.076799 3.697571 3.726155 32 H 8.015469 6.985407 6.941638 4.818518 3.134489 33 H 6.840644 3.504883 5.096090 4.318120 2.141804 34 H 4.178548 4.805627 5.760631 0.976480 3.211657 35 H 2.849259 2.300123 6.249535 3.367945 4.145172 36 H 2.460151 7.266591 10.666687 6.097374 6.875994 37 H 4.445681 8.773747 11.445338 6.644661 7.338363 38 H 6.796170 10.858814 12.775491 8.054557 8.851205 39 H 7.147478 9.798835 9.851284 5.854349 7.507414 40 H 4.948234 7.413893 8.051022 3.679002 5.653187 41 H 6.610285 4.527539 2.594114 2.261630 3.808617 42 H 8.900316 4.518034 2.598867 6.006417 6.173262 43 H 7.378025 2.560333 4.519959 5.781443 5.491193 44 H 4.186902 2.320171 6.160899 3.372574 2.077942 45 H 3.516995 3.843095 6.801602 2.747849 2.044521 46 H 4.240196 4.669805 5.502448 2.638326 5.214594 47 H 3.478844 4.412393 6.604852 3.957896 5.994823 48 H 4.624839 3.492338 4.913252 3.374907 5.305723 6 7 8 9 10 6 N 0.000000 7 N 2.271604 0.000000 8 N 4.458397 6.468052 0.000000 9 N 9.220975 11.312512 7.657478 0.000000 10 C 1.324737 1.363680 5.757722 9.990228 0.000000 11 C 2.215108 1.323397 5.709883 11.397203 2.093299 12 C 2.445108 3.618727 3.405438 10.106688 3.485947 13 C 3.325772 4.451273 3.005509 10.075025 4.324996 14 C 4.632013 5.942872 2.490197 10.088429 5.761006 15 C 5.775351 6.994699 3.190652 10.401816 6.831696 16 C 4.722071 6.463020 1.304978 8.920419 6.001196 17 C 6.041520 8.069365 2.313528 7.780907 7.359718 18 C 5.257774 7.400958 1.386098 6.882346 6.565814 19 C 8.283754 10.434356 6.510664 1.163759 9.137999 20 C 5.647986 7.899360 2.472340 5.408501 6.870470 21 C 6.563491 8.826889 3.746397 4.842925 7.739196 22 C 7.292465 9.551190 4.894121 3.517719 8.358928 23 C 7.223248 9.440844 5.109948 2.596487 8.197213 24 C 6.396240 8.574144 4.265953 3.520679 7.374899 25 C 5.558267 7.766688 2.881775 4.846392 6.672235 26 C 4.080511 4.441458 4.469136 11.424501 4.723099 27 C 4.466860 4.558690 5.236662 11.610014 4.861929 28 C 5.563340 5.155988 6.586998 12.932028 5.727936 29 C 6.257423 5.624819 7.257839 14.016874 6.406825 30 C 5.989096 5.525808 6.730796 13.874677 6.301799 31 C 4.968971 4.954463 5.400645 12.644227 5.509640 32 H 2.103000 2.154274 6.371543 9.686158 1.081314 33 H 3.244219 2.148862 6.213851 12.346271 3.152556 34 H 3.210789 5.004727 1.986282 8.218332 4.351267 35 H 5.111756 6.183423 3.329554 10.981345 6.180685 36 H 6.908277 8.954564 3.356258 7.733314 8.208985 37 H 6.928614 9.146777 4.086354 5.645391 8.128191 38 H 8.122663 10.360748 5.852421 3.497538 9.156250 39 H 6.656360 8.721036 4.904416 3.503344 7.515883 40 H 5.145831 7.250955 2.533209 5.659461 6.239322 41 H 4.251489 4.606717 4.988626 10.813482 4.654193 42 H 7.207319 6.355390 8.330701 15.021191 7.237083 43 H 6.782115 6.197088 7.485126 14.780133 7.068960 44 H 3.273138 3.975252 4.118977 11.038847 4.132412 45 H 2.522403 4.194073 2.789599 9.283454 3.753059 46 H 5.673481 7.018677 3.017728 9.684439 6.712208 47 H 6.667288 7.980968 3.476109 10.564250 7.786047 48 H 6.133158 7.020718 4.200643 11.371664 7.050939 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418574 1.563419 0.000000 14 C 4.842047 2.562071 1.576973 0.000000 15 C 5.951349 3.944313 2.580787 1.542923 0.000000 16 C 5.490054 2.991071 2.543415 1.510668 2.493626 17 C 7.254930 4.823455 4.855114 3.934633 4.696365 18 C 6.718144 4.423977 4.312080 3.690434 4.371062 19 C 10.433291 9.027496 8.989575 8.955983 9.299794 20 C 7.433060 5.408139 5.328583 4.955665 5.504157 21 C 8.425433 6.458105 6.579439 6.173540 6.798248 22 C 9.306974 7.541199 7.649278 7.374005 7.915756 23 C 9.311600 7.734100 7.686160 7.575601 7.967815 24 C 8.420804 6.881111 6.647433 6.624488 6.901416 25 C 7.441571 5.678237 5.388398 5.259423 5.589256 26 C 3.364808 2.532580 1.531945 2.554410 3.019780 27 C 3.784069 3.604161 2.546068 3.643364 3.689484 28 C 4.458896 4.746918 3.822838 4.791906 4.682629 29 C 4.776389 5.107341 4.368057 5.147566 5.122191 30 C 4.445233 4.415672 3.863185 4.443328 4.661442 31 C 3.744035 3.127931 2.571978 3.143922 3.638358 32 H 3.136650 4.472326 5.250299 6.661625 7.680114 33 H 1.080648 2.879001 3.624004 4.927410 5.982487 34 H 4.375381 2.659055 1.936330 2.515580 3.124840 35 H 4.962587 2.755915 2.175790 1.092936 2.159124 36 H 8.170802 5.780844 5.913461 4.970434 5.694643 37 H 8.667135 6.611192 6.870513 6.340318 7.075932 38 H 10.143767 8.403562 8.611574 8.305460 8.894177 39 H 8.668025 7.334353 6.985463 7.098303 7.242004 40 H 6.890773 5.185326 4.668256 4.633682 4.818402 41 H 4.055843 3.844762 2.739523 3.886242 3.844990 42 H 5.608291 6.155004 5.451534 6.198043 6.085296 43 H 5.091659 5.093240 4.709893 5.114821 5.371070 44 H 2.739766 1.090947 2.193349 2.835294 4.252625 45 H 3.310700 1.090376 2.185327 2.738564 4.194624 46 H 6.125478 4.248178 2.801701 2.176911 1.091941 47 H 6.902664 4.736642 3.531956 2.179446 1.093275 48 H 5.944558 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741051 3.037926 2.510186 3.728020 1.406206 22 C 5.999231 4.418350 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559779 4.956400 3.775212 2.460547 2.430696 25 C 4.173065 3.773804 2.494987 3.730100 1.405450 26 C 3.890435 6.287831 5.804095 10.366738 6.817984 27 C 4.904914 7.288461 6.612556 10.616815 7.437381 28 C 6.159846 8.580126 7.965835 11.958634 8.819355 29 C 6.608837 9.034210 8.607773 13.003760 9.612098 30 C 5.899039 8.255403 8.010932 12.811153 9.150005 31 C 4.554919 6.892021 6.654454 11.560783 7.815832 32 H 6.780819 7.950786 7.069200 8.926745 7.162821 33 H 5.780851 7.680965 7.276051 11.353314 8.137266 34 H 2.485433 4.252779 3.237793 7.157094 3.841387 35 H 2.122517 4.276051 4.346034 9.835198 5.719680 36 H 3.505790 1.079707 2.214497 6.623614 2.943231 37 H 4.848736 2.749689 2.735015 4.592433 2.164747 38 H 6.887560 5.081246 4.658193 2.679145 3.413946 39 H 6.199545 5.895070 4.644124 2.681476 3.413329 40 H 3.792064 4.044324 2.694677 4.602900 2.153734 41 H 4.927843 7.195623 6.343999 9.863522 6.983109 42 H 7.672586 10.099951 9.683769 14.023407 10.682536 43 H 6.539271 8.807995 8.705347 13.698372 9.919275 44 H 3.410178 5.181320 5.050039 9.943572 6.173931 45 H 2.567807 3.955801 3.572813 8.190451 4.524245 46 H 2.783940 4.832005 4.223907 8.619801 5.121535 47 H 2.697448 4.495989 4.405981 9.453952 5.592542 48 H 3.447733 5.727871 5.428664 10.285119 6.555538 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142002 9.101590 7.987349 6.771601 27 C 8.774014 9.688328 9.449442 8.222688 7.131425 28 C 10.159084 11.075126 10.813846 9.566022 8.497326 29 C 10.915116 11.930721 11.796361 10.603388 9.453519 30 C 10.387395 11.501935 11.529852 10.431267 9.193642 31 C 9.028373 10.165277 10.252449 9.204967 7.937016 32 H 7.938363 8.391042 8.127036 7.361453 6.849414 33 H 9.157598 10.122430 10.182591 9.273798 8.215897 34 H 5.172938 6.063251 5.905447 4.779621 3.592966 35 H 6.826476 8.099088 8.431385 7.567968 6.189457 36 H 2.937491 4.261080 5.288330 5.296854 4.298055 37 H 1.084787 2.135107 3.395579 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337310 9.137319 8.767004 7.488614 6.498570 42 H 11.992398 12.997590 12.835124 11.621886 10.493142 43 H 11.109826 12.276659 12.388307 11.336081 10.065756 44 H 7.146560 8.307521 8.621101 7.834734 6.594456 45 H 5.473199 6.577719 6.878103 6.149074 4.953495 46 H 6.481382 7.470031 7.351235 6.188885 4.957347 47 H 6.793154 7.950047 8.107830 7.138520 5.825431 48 H 7.863648 8.969546 8.974820 7.858577 6.573483 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794402 2.387814 1.394435 0.000000 31 C 1.399193 2.384406 2.726746 2.399744 1.387906 32 H 5.694997 5.700475 6.543083 7.310871 7.307577 33 H 3.205148 3.710063 4.129515 4.144634 3.687546 34 H 3.211775 3.626679 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015081 5.072910 4.118233 36 H 7.340620 8.363487 9.649605 10.072368 9.248649 37 H 8.396502 9.214703 10.585682 11.227972 10.576533 38 H 10.120408 10.712138 12.100980 12.926900 12.451896 39 H 8.209346 8.261263 9.552618 10.682823 10.651719 40 H 5.951045 6.195058 7.539100 8.544903 8.377108 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418456 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934564 4.992176 4.056880 45 H 3.475379 4.511646 5.737630 6.158223 5.447180 46 H 3.341997 3.676959 4.758491 5.463677 5.244396 47 H 4.030001 4.752152 5.665608 5.987752 5.432165 48 H 2.689443 3.218055 3.955654 4.264397 3.874447 31 32 33 34 35 31 C 0.000000 32 H 6.549394 0.000000 33 H 3.183096 4.166570 0.000000 34 H 4.455278 4.979720 4.961914 0.000000 35 H 2.846175 7.155528 4.847281 3.513665 0.000000 36 H 7.888085 8.749666 8.602510 5.293119 5.219492 37 H 9.195787 8.392588 9.335734 5.703175 6.840463 38 H 11.099721 9.145289 10.963221 7.086640 8.968265 39 H 9.500695 7.415732 9.544598 5.056595 8.104647 40 H 7.178600 6.485257 7.626025 2.803203 5.647005 41 H 3.373145 5.351855 4.248969 3.186942 4.539035 42 H 3.394509 8.099636 4.909415 6.954750 6.079984 43 H 2.137961 8.095411 4.197413 6.579614 4.587572 44 H 2.812129 5.169188 2.705664 3.648256 2.586452 45 H 4.115725 4.602678 3.803069 2.562380 3.026304 46 H 4.265845 7.454648 6.306966 2.704964 3.066289 47 H 4.452010 8.630050 6.905446 3.936659 2.520437 48 H 3.088762 7.944632 5.814944 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317305 0.000000 38 H 4.721187 2.459773 0.000000 39 H 6.310697 4.961762 4.306671 0.000000 40 H 4.770006 4.303070 4.961689 2.474678 0.000000 41 H 8.272159 8.888359 10.182873 7.425050 5.517128 42 H 11.133995 12.310648 13.999008 11.660847 9.564568 43 H 9.751559 11.215509 13.195085 11.609428 9.291593 44 H 6.072709 7.160230 9.117130 8.345319 6.146108 45 H 4.861464 5.575372 7.397947 6.715990 4.633429 46 H 5.842512 6.916773 8.495008 6.412985 4.078761 47 H 5.386096 6.980182 8.878913 7.556187 5.170501 48 H 6.722401 8.141753 9.957941 8.124290 5.738345 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482317 5.991990 4.533802 0.000000 45 H 4.593191 7.216977 6.092723 1.772223 0.000000 46 H 3.522752 6.417645 6.076405 4.789373 4.427703 47 H 4.924067 6.901325 6.009209 4.939635 4.838584 48 H 3.582367 5.160230 4.567816 4.440481 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713091 0.0647452 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 3103.3455253511 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3645 145. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2911 1557. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000000259 -0.000000447 2 9 0.000000009 0.000000271 0.000000111 3 9 0.000000305 0.000000868 0.000000445 4 8 0.000000145 0.000000201 0.000000087 5 7 -0.000000040 -0.000000100 0.000000400 6 7 -0.000000559 0.000000124 0.000000390 7 7 -0.000000073 -0.000000082 0.000000801 8 7 -0.000000017 -0.000000257 -0.000000158 9 7 -0.000000418 -0.000000681 -0.000000212 10 6 0.000000125 0.000000421 0.000000637 11 6 -0.000000107 0.000000370 0.000000743 12 6 0.000000047 0.000000131 0.000000231 13 6 -0.000000173 0.000000028 0.000000011 14 6 0.000000206 0.000000033 -0.000000263 15 6 0.000000278 0.000000147 -0.000000348 16 6 0.000000024 0.000000031 -0.000000175 17 6 -0.000000068 -0.000000472 -0.000000562 18 6 -0.000000155 -0.000000346 -0.000000198 19 6 -0.000000408 -0.000000608 -0.000000202 20 6 -0.000000084 -0.000000445 -0.000000559 21 6 -0.000000324 -0.000000621 -0.000000244 22 6 -0.000000351 -0.000000716 -0.000000270 23 6 -0.000000259 -0.000000569 -0.000000434 24 6 -0.000000242 -0.000000369 -0.000000108 25 6 -0.000000194 -0.000000311 -0.000000125 26 6 0.000000155 0.000000286 0.000000103 27 6 0.000000258 0.000000534 0.000000208 28 6 0.000000659 0.000000663 -0.000000017 29 6 0.000000372 0.000000638 0.000000372 30 6 0.000000406 0.000000536 0.000000187 31 6 0.000000416 0.000000386 -0.000000031 32 1 -0.000000182 0.000000060 0.000000836 33 1 -0.000000058 0.000000247 0.000000585 34 1 0.000000043 0.000000037 0.000000022 35 1 0.000000082 0.000000047 -0.000000179 36 1 -0.000000328 -0.000000619 -0.000000487 37 1 -0.000000485 -0.000000674 -0.000000334 38 1 -0.000000501 -0.000000823 -0.000000308 39 1 -0.000000166 -0.000000265 -0.000000167 40 1 -0.000000052 -0.000000158 -0.000000211 41 1 0.000000330 0.000000449 0.000000182 42 1 0.000000518 0.000000836 0.000000302 43 1 0.000000353 0.000000567 0.000000173 44 1 -0.000000095 0.000000037 0.000000216 45 1 -0.000000078 -0.000000169 0.000000170 46 1 0.000000318 0.000000166 -0.000000339 47 1 0.000000235 0.000000090 -0.000000494 48 1 0.000000352 0.000000336 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000247 RMS 0.000000053 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= 0.00D+00 DEPred=-1.63D-11 R= 0.00D+00 Trust test= 0.00D+00 RLast= 3.44D-05 DXMaxT set to 8.45D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00208 0.00227 0.00258 0.00364 0.00775 Eigenvalues --- 0.00861 0.00916 0.01317 0.01513 0.01565 Eigenvalues --- 0.01739 0.01819 0.01875 0.02003 0.02021 Eigenvalues --- 0.02083 0.02090 0.02114 0.02126 0.02128 Eigenvalues --- 0.02134 0.02159 0.02162 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02234 0.02284 Eigenvalues --- 0.02416 0.02425 0.02616 0.03044 0.04206 Eigenvalues --- 0.04488 0.04760 0.05080 0.05341 0.05518 Eigenvalues --- 0.05557 0.05865 0.06371 0.06715 0.07109 Eigenvalues --- 0.07465 0.08040 0.08338 0.09707 0.12582 Eigenvalues --- 0.14790 0.15625 0.15772 0.15951 0.15989 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16016 0.16036 0.16133 0.17002 0.18119 Eigenvalues --- 0.19000 0.19561 0.20599 0.21994 0.22172 Eigenvalues --- 0.22368 0.22814 0.22993 0.23091 0.23604 Eigenvalues --- 0.23847 0.24339 0.24719 0.24747 0.24920 Eigenvalues --- 0.24999 0.25037 0.25397 0.25731 0.26231 Eigenvalues --- 0.26881 0.27976 0.28662 0.29193 0.29548 Eigenvalues --- 0.31385 0.32033 0.33798 0.34358 0.34483 Eigenvalues --- 0.34542 0.34785 0.34883 0.35257 0.35339 Eigenvalues --- 0.35374 0.35408 0.35437 0.35464 0.35483 Eigenvalues --- 0.35690 0.35785 0.35837 0.35987 0.36498 Eigenvalues --- 0.37053 0.38253 0.40453 0.41216 0.41787 Eigenvalues --- 0.42576 0.43448 0.44730 0.45009 0.45263 Eigenvalues --- 0.45636 0.46186 0.46222 0.46821 0.47156 Eigenvalues --- 0.47421 0.48321 0.48556 0.49452 0.49853 Eigenvalues --- 0.51348 0.51556 0.52168 0.53392 0.57455 Eigenvalues --- 0.62611 0.63577 1.25491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.77582229D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.98584 0.04602 0.00881 -0.02960 -0.01108 Iteration 1 RMS(Cart)= 0.00000789 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 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0.00000 -3.13873 D108 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D111 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.976462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976152 7.970911 6.694514 2 9 0 -2.023058 10.808020 2.783106 3 9 0 2.362352 9.383765 -0.107225 4 8 0 1.105286 8.436467 4.439448 5 7 0 1.124117 11.225612 5.093232 6 7 0 2.124803 10.947020 5.973271 7 7 0 2.720554 12.658945 4.604120 8 7 0 -0.484815 7.370869 6.500834 9 7 0 3.755642 4.180395 12.021376 10 6 0 3.051650 11.831507 5.636274 11 6 0 1.503601 12.245085 4.289277 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201086 4.157455 14 6 0 -1.343755 8.329524 4.369102 15 6 0 -1.356235 7.094813 3.443929 16 6 0 -1.464391 7.883030 5.807229 17 6 0 -2.188525 7.268778 8.062679 18 6 0 -0.866313 7.021670 7.786831 19 6 0 2.976346 4.665585 11.306098 20 6 0 0.122610 6.426236 8.703371 21 6 0 -0.117682 6.350364 10.086816 22 6 0 0.810886 5.773187 10.941666 23 6 0 2.014628 5.261170 10.426841 24 6 0 2.269653 5.340018 9.047777 25 6 0 1.332004 5.916568 8.200486 26 6 0 0.062924 9.653864 2.698059 27 6 0 1.178379 9.306112 1.927953 28 6 0 1.274394 9.736258 0.610278 29 6 0 0.294734 10.513310 0.005174 30 6 0 -0.822502 10.868609 0.760154 31 6 0 -0.915384 10.437308 2.076070 32 1 0 3.997295 11.886347 6.157800 33 1 0 0.870306 12.647121 3.511393 34 1 0 0.967531 8.025412 5.314418 35 1 0 -2.208372 8.955070 4.133221 36 1 0 -2.739068 7.061349 8.968020 37 1 0 -1.030465 6.761617 10.504501 38 1 0 0.616589 5.722771 12.007331 39 1 0 3.198411 4.947292 8.648724 40 1 0 1.527863 5.969990 7.136312 41 1 0 1.964442 8.704846 2.364649 42 1 0 0.407386 10.829127 -1.025453 43 1 0 -1.620482 11.472747 0.343563 44 1 0 -0.930447 11.099825 4.809002 45 1 0 -0.255205 10.125693 6.126533 46 1 0 -0.467311 6.484525 3.616262 47 1 0 -2.242675 6.484408 3.635972 48 1 0 -1.371329 7.399064 2.394901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925107 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686171 4.260783 4.811427 0.000000 5 N 5.474430 3.926293 5.654235 2.864807 0.000000 6 N 5.949551 5.234618 6.282725 3.113665 1.361417 7 N 7.668107 5.407760 5.749077 4.523884 2.200519 8 N 2.569888 5.291663 7.471583 2.813046 4.407839 9 N 9.384056 12.753996 13.270994 9.089783 10.225418 10 C 7.235915 5.911071 6.281270 4.092312 2.092220 11 C 6.642432 4.095245 5.315433 3.832333 1.352655 12 C 4.117437 3.027814 5.856087 2.438199 1.451764 13 C 4.065938 2.894335 4.901455 1.411088 2.518954 14 C 2.863715 3.019897 5.906281 2.452384 3.873253 15 C 3.736039 3.830045 5.628311 2.974925 5.092725 16 C 1.755112 4.244171 7.202564 2.963167 4.287543 17 C 1.727780 6.358263 9.588065 5.033934 5.953802 18 C 2.558443 6.380577 8.849852 4.134468 5.374981 19 C 8.223388 11.634643 12.365361 8.054272 9.223037 20 C 4.002980 7.671601 9.559813 4.815363 6.088525 21 C 4.722789 8.766146 10.921106 6.143308 7.088440 22 C 6.099996 9.997144 11.726948 7.032678 8.001952 23 C 6.795649 10.271180 11.317387 6.838003 8.050774 24 C 6.322809 9.358019 10.008723 5.672780 7.182680 25 C 5.004846 8.033103 9.060968 4.532847 6.155014 26 C 5.295277 2.385504 3.637299 2.366646 3.055057 27 C 6.462430 3.638161 2.355795 2.658804 3.702218 28 C 7.628992 4.091827 1.350079 4.047296 4.726271 29 C 7.868275 3.629865 2.358718 4.963171 5.204189 30 C 6.946329 2.353156 3.619448 4.813408 4.763648 31 C 5.626713 1.365382 4.076798 3.697571 3.726159 32 H 8.015463 6.985413 6.941649 4.818518 3.134489 33 H 6.840646 3.504889 5.096086 4.318115 2.141804 34 H 4.178549 4.805629 5.760630 0.976480 3.211654 35 H 2.849258 2.300125 6.249535 3.367945 4.145174 36 H 2.460151 7.266593 10.666686 6.097374 6.875993 37 H 4.445682 8.773742 11.445331 6.644653 7.338345 38 H 6.796171 10.858813 12.775485 8.054552 8.851193 39 H 7.147478 9.798844 9.851291 5.854359 7.507431 40 H 4.948234 7.413904 8.051029 3.679015 5.653207 41 H 6.610284 4.527539 2.594114 2.261629 3.808618 42 H 8.900316 4.518034 2.598867 6.006417 6.173266 43 H 7.378027 2.560333 4.519958 5.781444 5.491198 44 H 4.186904 2.320173 6.160898 3.372574 2.077942 45 H 3.516992 3.843095 6.801603 2.747849 2.044521 46 H 4.240196 4.669808 5.502449 2.638328 5.214594 47 H 3.478844 4.412395 6.604852 3.957897 5.994823 48 H 4.624839 3.492339 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458395 6.468049 0.000000 9 N 9.220977 11.312511 7.657479 0.000000 10 C 1.324737 1.363679 5.757719 9.990227 0.000000 11 C 2.215107 1.323397 5.709883 11.397204 2.093300 12 C 2.445108 3.618726 3.405440 10.106692 3.485947 13 C 3.325774 4.451273 3.005510 10.075027 4.324998 14 C 4.632013 5.942872 2.490196 10.088429 5.761007 15 C 5.775353 6.994699 3.190651 10.401813 6.831698 16 C 4.722068 6.463018 1.304978 8.920419 6.001193 17 C 6.041514 8.069361 2.313528 7.780907 7.359713 18 C 5.257770 7.400955 1.386098 6.882346 6.565810 19 C 8.283755 10.434354 6.510665 1.163759 9.137998 20 C 5.647983 7.899356 2.472340 5.408501 6.870466 21 C 6.563477 8.826875 3.746395 4.842925 7.739180 22 C 7.292453 9.551177 4.894121 3.517719 8.358914 23 C 7.223248 9.440841 5.109948 2.596487 8.197211 24 C 6.396252 8.574153 4.265955 3.520679 7.374910 25 C 5.558279 7.766696 2.881777 4.846392 6.672246 26 C 4.080516 4.441461 4.469137 11.424503 4.723105 27 C 4.466867 4.558691 5.236662 11.610015 4.861935 28 C 5.563348 5.155992 6.586998 12.932029 5.727944 29 C 6.257431 5.624825 7.257839 14.016876 6.406834 30 C 5.989103 5.525814 6.730797 13.874680 6.301808 31 C 4.968977 4.954469 5.400646 12.644230 5.509647 32 H 2.103000 2.154274 6.371539 9.686155 1.081314 33 H 3.244218 2.148863 6.213851 12.346272 3.152556 34 H 3.210788 5.004722 1.986283 8.218333 4.351264 35 H 5.111757 6.183425 3.329554 10.981346 6.180687 36 H 6.908271 8.954562 3.356258 7.733313 8.208980 37 H 6.928590 9.146755 4.086351 5.645391 8.128166 38 H 8.122645 10.360729 5.852420 3.497538 9.156229 39 H 6.656382 8.721053 4.904417 3.503344 7.515904 40 H 5.145856 7.250975 2.533212 5.659461 6.239345 41 H 4.251496 4.606716 4.988625 10.813483 4.654198 42 H 7.207327 6.355397 8.330701 15.021192 7.237093 43 H 6.782121 6.197096 7.485128 14.780136 7.068969 44 H 3.273137 3.975253 4.118980 11.038853 4.132413 45 H 2.522401 4.194073 2.789601 9.283460 3.753058 46 H 5.673483 7.018676 3.017726 9.684436 6.712209 47 H 6.667289 7.980968 3.476107 10.564245 7.786048 48 H 6.133161 7.020720 4.200642 11.371661 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418574 1.563419 0.000000 14 C 4.842048 2.562071 1.576973 0.000000 15 C 5.951351 3.944314 2.580788 1.542924 0.000000 16 C 5.490053 2.991071 2.543414 1.510668 2.493626 17 C 7.254929 4.823456 4.855114 3.934632 4.696364 18 C 6.718142 4.423978 4.312080 3.690433 4.371061 19 C 10.433291 9.027500 8.989577 8.955983 9.299791 20 C 7.433059 5.408142 5.328584 4.955665 5.504154 21 C 8.425423 6.458100 6.579436 6.173538 6.798247 22 C 9.306965 7.541196 7.649276 7.374004 7.915755 23 C 9.311601 7.734104 7.686162 7.575601 7.967812 24 C 8.420814 6.881122 6.647440 6.624489 6.901412 25 C 7.441581 5.678248 5.388405 5.259424 5.589251 26 C 3.364810 2.532581 1.531945 2.554410 3.019781 27 C 3.784070 3.604162 2.546068 3.643363 3.689484 28 C 4.458899 4.746918 3.822838 4.791907 4.682629 29 C 4.776394 5.107342 4.368058 5.147566 5.122192 30 C 4.445239 4.415673 3.863186 4.443328 4.661444 31 C 3.744040 3.127932 2.571978 3.143923 3.638359 32 H 3.136651 4.472327 5.250301 6.661624 7.680115 33 H 1.080648 2.879001 3.624003 4.927411 5.982488 34 H 4.375377 2.659055 1.936331 2.515581 3.124841 35 H 4.962590 2.755916 2.175790 1.092936 2.159124 36 H 8.170802 5.780845 5.913461 4.970434 5.694641 37 H 8.667117 6.611180 6.870506 6.340315 7.075933 38 H 10.143753 8.403556 8.611570 8.305459 8.894177 39 H 8.668041 7.334369 6.985472 7.098304 7.241998 40 H 6.890792 5.185345 4.668268 4.633685 4.818396 41 H 4.055842 3.844762 2.739523 3.886241 3.844990 42 H 5.608296 6.155004 5.451534 6.198043 6.085297 43 H 5.091666 5.093241 4.709894 5.114822 5.371071 44 H 2.739768 1.090947 2.193349 2.835296 4.252627 45 H 3.310700 1.090376 2.185326 2.738563 4.194623 46 H 6.125479 4.248179 2.801702 2.176911 1.091941 47 H 6.902665 4.736642 3.531956 2.179446 1.093275 48 H 5.944561 4.267864 2.847561 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418351 3.784798 2.459432 2.431082 23 C 6.349688 5.223623 4.285888 1.432730 2.812020 24 C 5.559780 4.956399 3.775212 2.460547 2.430696 25 C 4.173066 3.773803 2.494987 3.730099 1.405449 26 C 3.890435 6.287831 5.804095 10.366740 6.817985 27 C 4.904914 7.288460 6.612556 10.616816 7.437381 28 C 6.159846 8.580126 7.965835 11.958635 8.819355 29 C 6.608837 9.034211 8.607773 13.003762 9.612098 30 C 5.899040 8.255403 8.010933 12.811155 9.150006 31 C 4.554919 6.892022 6.654456 11.560786 7.815834 32 H 6.780815 7.950778 7.069194 8.926741 7.162815 33 H 5.780851 7.680966 7.276051 11.353315 8.137266 34 H 2.485434 4.252779 3.237794 7.157095 3.841388 35 H 2.122517 4.276051 4.346034 9.835199 5.719680 36 H 3.505790 1.079707 2.214497 6.623613 2.943231 37 H 4.848734 2.749692 2.735015 4.592433 2.164747 38 H 6.887559 5.081248 4.658193 2.679145 3.413946 39 H 6.199547 5.895068 4.644124 2.681476 3.413329 40 H 3.792066 4.044322 2.694677 4.602900 2.153734 41 H 4.927843 7.195622 6.343998 9.863523 6.983108 42 H 7.672587 10.099951 9.683769 14.023408 10.682536 43 H 6.539272 8.807996 8.705349 13.698374 9.919276 44 H 3.410179 5.181322 5.050042 9.943577 6.173935 45 H 2.567805 3.955800 3.572814 8.190457 4.524248 46 H 2.783940 4.832004 4.223905 8.619797 5.121532 47 H 2.697447 4.495988 4.405979 9.453948 5.592539 48 H 3.447733 5.727870 5.428662 10.285116 6.555535 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095644 9.142000 9.101592 7.987355 6.771606 27 C 8.774011 9.688325 9.449443 8.222693 7.131430 28 C 10.159081 11.075124 10.813847 9.566027 8.497330 29 C 10.915113 11.930718 11.796362 10.603392 9.453524 30 C 10.387393 11.501934 11.529853 10.431272 9.193648 31 C 9.028371 10.165276 10.252451 9.204973 7.937022 32 H 7.938343 8.391025 8.127032 7.361463 6.849423 33 H 9.157590 10.122424 10.182592 9.273806 8.215906 34 H 5.172935 6.063248 5.905448 4.779627 3.592973 35 H 6.826475 8.099087 8.431386 7.567969 6.189458 36 H 2.937494 4.261081 5.288329 5.296851 4.298053 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399702 3.877306 3.401021 2.144951 1.083366 41 H 8.337306 9.137315 8.767004 7.488619 6.498574 42 H 11.992395 12.997588 12.835125 11.621890 10.493146 43 H 11.109824 12.276658 12.388310 11.336087 10.065761 44 H 7.146557 8.307520 8.621106 7.834745 6.594468 45 H 5.473194 6.577717 6.878108 6.149086 4.953508 46 H 6.481381 7.470029 7.351232 6.188879 4.957341 47 H 6.793154 7.950046 8.107826 7.138513 5.825424 48 H 7.863648 8.969545 8.974818 7.858573 6.573479 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726746 2.399744 1.387906 32 H 5.695003 5.700483 6.543094 7.310882 7.307586 33 H 3.205147 3.710059 4.129513 4.144635 3.687549 34 H 3.211776 3.626678 5.014987 5.901725 5.659444 35 H 2.776111 4.056664 5.015082 5.072911 4.118234 36 H 7.340621 8.363487 9.649605 10.072368 9.248650 37 H 8.396495 9.214696 10.585675 11.227966 10.576527 38 H 10.120404 10.712134 12.100976 12.926895 12.451892 39 H 8.209355 8.261271 9.552626 10.682830 10.651727 40 H 5.951056 6.195067 7.539108 8.544911 8.377117 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149809 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995622 4.934564 4.992177 4.056881 45 H 3.475380 4.511647 5.737631 6.158223 5.447181 46 H 3.341999 3.676960 4.758492 5.463678 5.244398 47 H 4.030002 4.752152 5.665609 5.987753 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549401 0.000000 33 H 3.183099 4.166570 0.000000 34 H 4.455279 4.979716 4.961910 0.000000 35 H 2.846176 7.155529 4.847285 3.513666 0.000000 36 H 7.888086 8.749659 8.602512 5.293119 5.219492 37 H 9.195782 8.392558 9.335719 5.703169 6.840460 38 H 11.099718 9.145263 10.963209 7.086635 8.968264 39 H 9.500704 7.415753 9.544612 5.056604 8.104650 40 H 7.178610 6.485280 7.626042 2.803218 5.647008 41 H 3.373145 5.351862 4.248964 3.186941 4.539035 42 H 3.394509 8.099647 4.909417 6.954750 6.079984 43 H 2.137961 8.095420 4.197419 6.579615 4.587573 44 H 2.812130 5.169189 2.705666 3.648257 2.586454 45 H 4.115725 4.602677 3.803069 2.562380 3.026303 46 H 4.265847 7.454649 6.306965 2.704966 3.066289 47 H 4.452012 8.630050 6.905447 3.936660 2.520437 48 H 3.088764 7.944636 5.814945 3.792909 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317312 0.000000 38 H 4.721190 2.459774 0.000000 39 H 6.310693 4.961762 4.306671 0.000000 40 H 4.770002 4.303070 4.961689 2.474678 0.000000 41 H 8.272158 8.888351 10.182867 7.425058 5.517137 42 H 11.133995 12.310642 13.999004 11.660854 9.564575 43 H 9.751561 11.215504 13.195082 11.609436 9.291602 44 H 6.072712 7.160221 9.117125 8.345334 6.146126 45 H 4.861464 5.575360 7.397941 6.716007 4.633449 46 H 5.842510 6.916774 8.495007 6.412977 4.078752 47 H 5.386093 6.980185 8.878915 7.556178 5.170489 48 H 6.722400 8.141753 9.957941 8.124285 5.738340 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482317 5.991990 4.533802 0.000000 45 H 4.593192 7.216977 6.092724 1.772223 0.000000 46 H 3.522752 6.417646 6.076407 4.789375 4.427703 47 H 4.924067 6.901325 6.009210 4.939636 4.838582 48 H 3.582367 5.160231 4.567818 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277374 0.0713090 0.0647452 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 3103.3452253442 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000005 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1356 738. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1105 311. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 3 cycles NFock= 3 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 -0.000000028 -0.000000299 -0.000000383 2 9 0.000000245 0.000000179 0.000000030 3 9 0.000000602 0.000000790 0.000000236 4 8 0.000000124 0.000000153 0.000000052 5 7 -0.000000086 0.000000417 0.000000493 6 7 -0.000000037 -0.000000112 0.000000538 7 7 -0.000000146 0.000000448 0.000000855 8 7 -0.000000103 -0.000000146 -0.000000192 9 7 -0.000000414 -0.000000683 -0.000000200 10 6 -0.000000421 -0.000000093 0.000000657 11 6 0.000000146 0.000000008 0.000000386 12 6 -0.000000245 -0.000000162 0.000000315 13 6 0.000000110 0.000000267 -0.000000039 14 6 0.000000091 -0.000000018 -0.000000140 15 6 0.000000315 0.000000282 -0.000000323 16 6 0.000000064 -0.000000153 -0.000000286 17 6 -0.000000224 -0.000000453 -0.000000445 18 6 -0.000000152 -0.000000385 -0.000000303 19 6 -0.000000488 -0.000000554 -0.000000336 20 6 -0.000000221 -0.000000438 -0.000000159 21 6 -0.000000308 -0.000000606 -0.000000379 22 6 -0.000000287 -0.000000740 -0.000000400 23 6 -0.000000382 -0.000000533 -0.000000183 24 6 -0.000000133 -0.000000409 -0.000000035 25 6 -0.000000233 -0.000000283 -0.000000248 26 6 0.000000225 0.000000293 0.000000089 27 6 0.000000345 0.000000479 0.000000141 28 6 0.000000375 0.000000630 0.000000418 29 6 0.000000496 0.000000690 0.000000151 30 6 0.000000300 0.000000565 0.000000221 31 6 0.000000134 0.000000378 0.000000339 32 1 -0.000000238 0.000000118 0.000000770 33 1 -0.000000057 0.000000283 0.000000543 34 1 -0.000000024 0.000000065 -0.000000020 35 1 0.000000091 0.000000099 -0.000000216 36 1 -0.000000273 -0.000000592 -0.000000486 37 1 -0.000000406 -0.000000727 -0.000000386 38 1 -0.000000507 -0.000000834 -0.000000360 39 1 -0.000000122 -0.000000265 -0.000000194 40 1 -0.000000040 -0.000000127 -0.000000265 41 1 0.000000270 0.000000502 0.000000155 42 1 0.000000520 0.000000859 0.000000257 43 1 0.000000334 0.000000587 0.000000165 44 1 -0.000000048 0.000000065 0.000000175 45 1 -0.000000071 -0.000000122 0.000000169 46 1 0.000000301 0.000000174 -0.000000331 47 1 0.000000256 0.000000082 -0.000000509 48 1 0.000000350 0.000000320 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000360 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 0.000000180 RMS 0.000000045 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.37D-12 DEPred=-3.98D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.96D-05 DXMaxT set to 8.45D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00246 0.00254 0.00399 0.00698 Eigenvalues --- 0.00789 0.00916 0.01311 0.01542 0.01565 Eigenvalues --- 0.01738 0.01821 0.01871 0.02002 0.02021 Eigenvalues --- 0.02083 0.02092 0.02113 0.02127 0.02131 Eigenvalues --- 0.02137 0.02159 0.02162 0.02168 0.02188 Eigenvalues --- 0.02194 0.02217 0.02227 0.02238 0.02295 Eigenvalues --- 0.02421 0.02427 0.03001 0.03275 0.04228 Eigenvalues --- 0.04514 0.04789 0.05070 0.05458 0.05518 Eigenvalues --- 0.05562 0.05864 0.06373 0.06689 0.06896 Eigenvalues --- 0.07476 0.08038 0.08438 0.09740 0.12642 Eigenvalues --- 0.15066 0.15515 0.15757 0.15956 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16013 Eigenvalues --- 0.16023 0.16025 0.16145 0.17057 0.18128 Eigenvalues --- 0.19126 0.19740 0.20581 0.21946 0.22046 Eigenvalues --- 0.22477 0.22803 0.23004 0.23093 0.23420 Eigenvalues --- 0.23859 0.24160 0.24671 0.24774 0.24963 Eigenvalues --- 0.25000 0.25051 0.25403 0.25722 0.26283 Eigenvalues --- 0.26964 0.28114 0.28836 0.29189 0.29895 Eigenvalues --- 0.31852 0.32159 0.33938 0.34348 0.34476 Eigenvalues --- 0.34509 0.34767 0.34880 0.35308 0.35349 Eigenvalues --- 0.35388 0.35425 0.35426 0.35473 0.35481 Eigenvalues --- 0.35687 0.35821 0.35940 0.36173 0.36343 Eigenvalues --- 0.37402 0.38567 0.40296 0.41188 0.42068 Eigenvalues --- 0.42921 0.43569 0.44759 0.44973 0.45313 Eigenvalues --- 0.45654 0.46193 0.46527 0.47079 0.47171 Eigenvalues --- 0.47428 0.48514 0.48733 0.49489 0.49728 Eigenvalues --- 0.51385 0.52021 0.52244 0.53421 0.57463 Eigenvalues --- 0.62993 0.63577 1.25453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.14655484D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60108 0.44880 -0.04917 -0.00674 0.00604 Iteration 1 RMS(Cart)= 0.00000695 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57270 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65443 0.00000 0.00000 0.00000 0.00000 2.65443 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R42 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86711 0.00000 0.00000 0.00000 0.00000 1.86711 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26700 0.00000 0.00000 0.00000 0.00000 2.26700 A6 1.78564 0.00000 0.00000 0.00000 0.00000 1.78564 A7 1.78604 0.00000 0.00000 0.00000 0.00000 1.78604 A8 1.96643 0.00000 0.00000 0.00000 0.00000 1.96643 A9 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20657 0.00000 0.00000 0.00000 0.00000 2.20658 A15 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A22 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0.00000 0.00000 0.00000 0.00000 -3.13850 D71 3.10373 0.00000 0.00000 0.00000 0.00000 3.10373 D72 -0.02299 0.00000 0.00000 0.00000 0.00000 -0.02299 D73 2.87531 0.00000 0.00001 0.00000 0.00001 2.87532 D74 -0.26957 0.00000 0.00001 0.00000 0.00001 -0.26956 D75 -0.28192 0.00000 0.00001 0.00000 0.00001 -0.28191 D76 2.85638 0.00000 0.00001 0.00000 0.00001 2.85639 D77 3.12738 0.00000 0.00000 0.00000 0.00000 3.12738 D78 -0.03363 0.00000 0.00000 0.00000 0.00000 -0.03363 D79 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D80 3.11120 0.00000 0.00000 0.00000 0.00000 3.11121 D81 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D82 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D83 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D84 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D85 0.00613 0.00000 0.00000 0.00000 0.00000 0.00613 D86 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D87 -3.11628 0.00000 0.00000 0.00000 0.00000 -3.11628 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D90 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D92 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D93 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D94 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D95 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D98 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D99 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D100 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.12790 0.00000 0.00000 0.00000 0.00000 -3.12790 D102 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D103 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D106 3.12758 0.00000 0.00000 0.00000 0.00000 3.12758 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D111 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.253920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976152 7.970912 6.694514 2 9 0 -2.023058 10.808021 2.783107 3 9 0 2.362349 9.383763 -0.107227 4 8 0 1.105285 8.436466 4.439447 5 7 0 1.124120 11.225611 5.093231 6 7 0 2.124803 10.947019 5.973273 7 7 0 2.720560 12.658938 4.604118 8 7 0 -0.484815 7.370871 6.500835 9 7 0 3.755644 4.180400 12.021377 10 6 0 3.051653 11.831502 5.636275 11 6 0 1.503608 12.245079 4.289273 12 6 0 -0.102912 10.449724 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343756 8.329525 4.369103 15 6 0 -1.356237 7.094814 3.443930 16 6 0 -1.464391 7.883032 5.807230 17 6 0 -2.188526 7.268777 8.062679 18 6 0 -0.866314 7.021670 7.786831 19 6 0 2.976347 4.665589 11.306099 20 6 0 0.122610 6.426237 8.703372 21 6 0 -0.117687 6.350353 10.086815 22 6 0 0.810881 5.773177 10.941665 23 6 0 2.014628 5.261172 10.426842 24 6 0 2.269659 5.340031 9.047779 25 6 0 1.332009 5.916580 8.200489 26 6 0 0.062923 9.653864 2.698058 27 6 0 1.178377 9.306111 1.927951 28 6 0 1.274391 9.736257 0.610276 29 6 0 0.294731 10.513310 0.005173 30 6 0 -0.822504 10.868610 0.760154 31 6 0 -0.915385 10.437309 2.076070 32 1 0 3.997296 11.886342 6.157803 33 1 0 0.870315 12.647115 3.511387 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208372 8.955071 4.133223 36 1 0 -2.739070 7.061348 8.968020 37 1 0 -1.030476 6.761596 10.504499 38 1 0 0.616580 5.722752 12.007328 39 1 0 3.198422 4.947314 8.648727 40 1 0 1.527872 5.970010 7.136316 41 1 0 1.964440 8.704844 2.364647 42 1 0 0.407383 10.829127 -1.025454 43 1 0 -1.620483 11.472749 0.343564 44 1 0 -0.930445 11.099826 4.809001 45 1 0 -0.255204 10.125693 6.126533 46 1 0 -0.467313 6.484526 3.616262 47 1 0 -2.242677 6.484410 3.635974 48 1 0 -1.371332 7.399065 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925107 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686171 4.260783 4.811427 0.000000 5 N 5.474431 3.926294 5.654236 2.864806 0.000000 6 N 5.949550 5.234619 6.282729 3.113665 1.361417 7 N 7.668108 5.407762 5.749075 4.523881 2.200519 8 N 2.569888 5.291663 7.471584 2.813047 4.407838 9 N 9.384057 12.753995 13.270995 9.089783 10.225415 10 C 7.235915 5.911072 6.281273 4.092311 2.092220 11 C 6.642435 4.095247 5.315428 3.832329 1.352655 12 C 4.117438 3.027814 5.856087 2.438199 1.451764 13 C 4.065939 2.894335 4.901455 1.411088 2.518953 14 C 2.863714 3.019897 5.906281 2.452384 3.873252 15 C 3.736037 3.830045 5.628311 2.974925 5.092725 16 C 1.755112 4.244171 7.202564 2.963166 4.287542 17 C 1.727780 6.358263 9.588066 5.033935 5.953803 18 C 2.558444 6.380577 8.849853 4.134469 5.374981 19 C 8.223388 11.634643 12.365362 8.054272 9.223034 20 C 4.002981 7.671601 9.559815 4.815364 6.088524 21 C 4.722789 8.766150 10.921110 6.143313 7.088448 22 C 6.099996 9.997146 11.726952 7.032682 8.001958 23 C 6.795649 10.271179 11.317388 6.838004 8.050772 24 C 6.322810 9.358016 10.008721 5.672777 7.182671 25 C 5.004847 8.033100 9.060966 4.532843 6.155004 26 C 5.295278 2.385504 3.637299 2.366646 3.055058 27 C 6.462430 3.638161 2.355795 2.658804 3.702219 28 C 7.628992 4.091827 1.350079 4.047296 4.726271 29 C 7.868275 3.629865 2.358718 4.963171 5.204190 30 C 6.946329 2.353156 3.619448 4.813408 4.763649 31 C 5.626713 1.365382 4.076798 3.697571 3.726159 32 H 8.015462 6.985415 6.941654 4.818518 3.134489 33 H 6.840649 3.504891 5.096076 4.318109 2.141804 34 H 4.178549 4.805628 5.760630 0.976480 3.211652 35 H 2.849258 2.300125 6.249535 3.367945 4.145174 36 H 2.460151 7.266593 10.666686 6.097375 6.875994 37 H 4.445682 8.773749 11.445338 6.644661 7.338360 38 H 6.796171 10.858817 12.775491 8.054558 8.851203 39 H 7.147479 9.798838 9.851286 5.854352 7.507415 40 H 4.948235 7.413898 8.051023 3.679006 5.653189 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900316 4.518034 2.598867 6.006417 6.173267 43 H 7.378027 2.560333 4.519958 5.781444 5.491199 44 H 4.186906 2.320172 6.160898 3.372574 2.077942 45 H 3.516994 3.843094 6.801603 2.747849 2.044520 46 H 4.240195 4.669807 5.502448 2.638327 5.214593 47 H 3.478842 4.412395 6.604852 3.957896 5.994823 48 H 4.624838 3.492339 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458392 6.468046 0.000000 9 N 9.220972 11.312504 7.657478 0.000000 10 C 1.324737 1.363679 5.757716 9.990220 0.000000 11 C 2.215107 1.323397 5.709881 11.397199 2.093300 12 C 2.445107 3.618726 3.405440 10.106691 3.485947 13 C 3.325775 4.451272 3.005510 10.075027 4.324998 14 C 4.632012 5.942871 2.490197 10.088430 5.761006 15 C 5.775353 6.994698 3.190651 10.401814 6.831697 16 C 4.722066 6.463017 1.304978 8.920419 6.001191 17 C 6.041514 8.069363 2.313528 7.780907 7.359713 18 C 5.257769 7.400954 1.386098 6.882346 6.565808 19 C 8.283751 10.434348 6.510664 1.163759 9.137991 20 C 5.647981 7.899354 2.472340 5.408501 6.870464 21 C 6.563484 8.826883 3.746397 4.842925 7.739187 22 C 7.292459 9.551183 4.894121 3.517719 8.358919 23 C 7.223245 9.440837 5.109948 2.596487 8.197206 24 C 6.396240 8.574138 4.265954 3.520679 7.374895 25 C 5.558266 7.766682 2.881776 4.846392 6.672231 26 C 4.080519 4.441461 4.469137 11.424503 4.723106 27 C 4.466871 4.558690 5.236662 11.610016 4.861937 28 C 5.563352 5.155991 6.586998 12.932030 5.727947 29 C 6.257434 5.624826 7.257840 14.016876 6.406837 30 C 5.989105 5.525816 6.730797 13.874680 6.301810 31 C 4.968978 4.954470 5.400646 12.644230 5.509649 32 H 2.103000 2.154274 6.371536 9.686147 1.081314 33 H 3.244218 2.148863 6.213850 12.346268 3.152556 34 H 3.210787 5.004718 1.986283 8.218334 4.351262 35 H 5.111756 6.183426 3.329554 10.981346 6.180687 36 H 6.908271 8.954564 3.356258 7.733315 8.208980 37 H 6.928605 9.146771 4.086354 5.645390 8.128181 38 H 8.122655 10.360740 5.852421 3.497538 9.156240 39 H 6.656363 8.721030 4.904416 3.503344 7.515880 40 H 5.145834 7.250951 2.533210 5.659461 6.239320 41 H 4.251499 4.606714 4.988626 10.813484 4.654199 42 H 7.207331 6.355398 8.330702 15.021193 7.237096 43 H 6.782123 6.197099 7.485128 14.780136 7.068972 44 H 3.273136 3.975254 4.118980 11.038852 4.132413 45 H 2.522399 4.194073 2.789600 9.283459 3.753057 46 H 5.673483 7.018673 3.017727 9.684437 6.712207 47 H 6.667288 7.980967 3.476107 10.564246 7.786047 48 H 6.133162 7.020719 4.200643 11.371663 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418572 1.563419 0.000000 14 C 4.842047 2.562071 1.576973 0.000000 15 C 5.951348 3.944314 2.580788 1.542923 0.000000 16 C 5.490052 2.991071 2.543414 1.510668 2.493626 17 C 7.254932 4.823458 4.855115 3.934632 4.696362 18 C 6.718143 4.423980 4.312081 3.690434 4.371060 19 C 10.433287 9.027500 8.989577 8.955983 9.299792 20 C 7.433058 5.408142 5.328585 4.955666 5.504154 21 C 8.425431 6.458108 6.579440 6.173540 6.798246 22 C 9.306971 7.541202 7.649279 7.374005 7.915754 23 C 9.311598 7.734104 7.686163 7.575601 7.967813 24 C 8.420802 6.881116 6.647437 6.624489 6.901414 25 C 7.441569 5.678241 5.388401 5.259424 5.589254 26 C 3.364808 2.532581 1.531945 2.554410 3.019781 27 C 3.784065 3.604162 2.546068 3.643363 3.689484 28 C 4.458895 4.746918 3.822838 4.791907 4.682629 29 C 4.776392 5.107342 4.368058 5.147566 5.122193 30 C 4.445239 4.415673 3.863185 4.443329 4.661444 31 C 3.744040 3.127932 2.571978 3.143923 3.638360 32 H 3.136651 4.472326 5.250301 6.661624 7.680115 33 H 1.080648 2.879001 3.624000 4.927410 5.982485 34 H 4.375373 2.659054 1.936331 2.515581 3.124841 35 H 4.962590 2.755916 2.175790 1.092936 2.159124 36 H 8.170805 5.780847 5.913461 4.970434 5.694640 37 H 8.667134 6.611193 6.870514 6.340318 7.075931 38 H 10.143764 8.403565 8.611576 8.305460 8.894176 39 H 8.668022 7.334359 6.985466 7.098303 7.242001 40 H 6.890771 5.185332 4.668260 4.633683 4.818400 41 H 4.055837 3.844762 2.739523 3.886241 3.844989 42 H 5.608293 6.155004 5.451534 6.198044 6.085297 43 H 5.091666 5.093241 4.709894 5.114822 5.371072 44 H 2.739769 1.090947 2.193349 2.835297 4.252628 45 H 3.310701 1.090376 2.185327 2.738563 4.194623 46 H 6.125475 4.248179 2.801701 2.176911 1.091941 47 H 6.902663 4.736642 3.531956 2.179446 1.093275 48 H 5.944558 4.267864 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741051 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418351 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559779 4.956400 3.775212 2.460547 2.430696 25 C 4.173065 3.773804 2.494987 3.730099 1.405449 26 C 3.890435 6.287831 5.804096 10.366740 6.817986 27 C 4.904914 7.288461 6.612557 10.616817 7.437382 28 C 6.159846 8.580126 7.965836 11.958636 8.819356 29 C 6.608838 9.034211 8.607774 13.003762 9.612099 30 C 5.899040 8.255404 8.010934 12.811155 9.150007 31 C 4.554919 6.892022 6.654456 11.560786 7.815834 32 H 6.780813 7.950777 7.069191 8.926733 7.162811 33 H 5.780851 7.680969 7.276052 11.353311 8.137266 34 H 2.485434 4.252780 3.237795 7.157095 3.841389 35 H 2.122517 4.276051 4.346034 9.835198 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848736 2.749690 2.735015 4.592432 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895070 4.644124 2.681476 3.413329 40 H 3.792065 4.044324 2.694677 4.602900 2.153734 41 H 4.927843 7.195623 6.343999 9.863524 6.983110 42 H 7.672587 10.099951 9.683770 14.023409 10.682537 43 H 6.539272 8.807996 8.705349 13.698375 9.919277 44 H 3.410180 5.181325 5.050044 9.943577 6.173936 45 H 2.567805 3.955802 3.572815 8.190456 4.524249 46 H 2.783940 4.832003 4.223905 8.619798 5.121532 47 H 2.697447 4.495985 4.405978 9.453948 5.592538 48 H 3.447733 5.727869 5.428662 10.285117 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404661 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095648 9.142003 9.101593 7.987352 6.771603 27 C 8.774015 9.688329 9.449444 8.222690 7.131427 28 C 10.159085 11.075128 10.813848 9.566024 8.497328 29 C 10.915118 11.930722 11.796363 10.603390 9.453522 30 C 10.387397 11.501937 11.529854 10.431270 9.193645 31 C 9.028375 10.165279 10.252452 9.204970 7.937019 32 H 7.938350 8.391029 8.127025 7.361445 6.849407 33 H 9.157598 10.122430 10.182589 9.273795 8.215895 34 H 5.172939 6.063252 5.905449 4.779624 3.592969 35 H 6.826476 8.099088 8.431386 7.567969 6.189457 36 H 2.937492 4.261081 5.288331 5.296854 4.298055 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337311 9.137320 8.767005 7.488617 6.498572 42 H 11.992399 12.997592 12.835126 11.621888 10.493144 43 H 11.109828 12.276661 12.388310 11.336084 10.065759 44 H 7.146565 8.307526 8.621106 7.834740 6.594462 45 H 5.473202 6.577723 6.878108 6.149080 4.953501 46 H 6.481380 7.470029 7.351233 6.188882 4.957344 47 H 6.793151 7.950043 8.107826 7.138516 5.825427 48 H 7.863647 8.969544 8.974819 7.858576 6.573481 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399193 2.384406 2.726746 2.399744 1.387906 32 H 5.695005 5.700486 6.543098 7.310886 7.307590 33 H 3.205142 3.710051 4.129505 4.144629 3.687546 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015082 5.072911 4.118234 36 H 7.340621 8.363487 9.649606 10.072368 9.248650 37 H 8.396502 9.214704 10.585683 11.227973 10.576534 38 H 10.120410 10.712139 12.100981 12.926901 12.451898 39 H 8.209350 8.261266 9.552621 10.682825 10.651721 40 H 5.951049 6.195061 7.539102 8.544905 8.377111 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995622 4.934563 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676960 4.758492 5.463678 5.244397 47 H 4.030002 4.752152 5.665609 5.987753 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549404 0.000000 33 H 3.183096 4.166571 0.000000 34 H 4.455279 4.979714 4.961905 0.000000 35 H 2.846176 7.155529 4.847286 3.513665 0.000000 36 H 7.888086 8.749658 8.602517 5.293120 5.219491 37 H 9.195789 8.392573 9.335736 5.703176 6.840463 38 H 11.099724 9.145274 10.963221 7.086641 8.968266 39 H 9.500698 7.415727 9.544594 5.056598 8.104648 40 H 7.178603 6.485254 7.626022 2.803208 5.647006 41 H 3.373145 5.351865 4.248955 3.186942 4.539035 42 H 3.394509 8.099652 4.909410 6.954750 6.079984 43 H 2.137961 8.095424 4.197417 6.579615 4.587573 44 H 2.812129 5.169188 2.705668 3.648257 2.586455 45 H 4.115725 4.602675 3.803071 2.562380 3.026303 46 H 4.265847 7.454648 6.306960 2.704965 3.066289 47 H 4.452012 8.630050 6.905445 3.936660 2.520437 48 H 3.088764 7.944636 5.814941 3.792909 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317307 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770005 4.303070 4.961689 2.474678 0.000000 41 H 8.272159 8.888359 10.182873 7.425052 5.517130 42 H 11.133995 12.310649 13.999009 11.660849 9.564570 43 H 9.751561 11.215511 13.195087 11.609431 9.291596 44 H 6.072715 7.160234 9.117134 8.345324 6.146115 45 H 4.861466 5.575374 7.397950 6.715996 4.633435 46 H 5.842509 6.916772 8.495006 6.412982 4.078758 47 H 5.386091 6.980179 8.878910 7.556184 5.170497 48 H 6.722398 8.141751 9.957940 8.124288 5.738343 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482317 5.991989 4.533802 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522751 6.417646 6.076407 4.789375 4.427703 47 H 4.924067 6.901326 6.009211 4.939637 4.838582 48 H 3.582367 5.160231 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277374 0.0713090 0.0647452 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 3103.3453054186 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.000007 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2281 262. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3685 3683. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 4 cycles NFock= 4 Conv=0.99D-09 -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 0.000000002 -0.000000334 -0.000000389 2 9 0.000000307 0.000000168 -0.000000006 3 9 0.000000631 0.000000778 0.000000218 4 8 0.000000105 0.000000161 0.000000071 5 7 -0.000000072 0.000000255 0.000000334 6 7 0.000000008 -0.000000018 0.000000592 7 7 -0.000000104 0.000000271 0.000000665 8 7 -0.000000091 -0.000000125 -0.000000263 9 7 -0.000000460 -0.000000658 -0.000000243 10 6 -0.000000379 -0.000000029 0.000000786 11 6 -0.000000013 0.000000228 0.000000563 12 6 -0.000000222 -0.000000145 0.000000223 13 6 0.000000191 0.000000233 0.000000027 14 6 0.000000076 0.000000024 -0.000000128 15 6 0.000000285 0.000000229 -0.000000342 16 6 0.000000005 -0.000000189 -0.000000265 17 6 -0.000000266 -0.000000447 -0.000000367 18 6 -0.000000155 -0.000000367 -0.000000359 19 6 -0.000000294 -0.000000677 -0.000000165 20 6 -0.000000243 -0.000000434 -0.000000113 21 6 -0.000000376 -0.000000582 -0.000000403 22 6 -0.000000449 -0.000000648 -0.000000335 23 6 -0.000000381 -0.000000535 -0.000000194 24 6 -0.000000134 -0.000000392 -0.000000248 25 6 -0.000000204 -0.000000274 -0.000000307 26 6 0.000000245 0.000000325 0.000000101 27 6 0.000000357 0.000000467 0.000000154 28 6 0.000000317 0.000000648 0.000000429 29 6 0.000000475 0.000000722 0.000000153 30 6 0.000000306 0.000000557 0.000000208 31 6 0.000000028 0.000000410 0.000000320 32 1 -0.000000247 0.000000112 0.000000762 33 1 -0.000000010 0.000000272 0.000000587 34 1 0.000000000 0.000000067 -0.000000035 35 1 0.000000109 0.000000071 -0.000000213 36 1 -0.000000253 -0.000000593 -0.000000492 37 1 -0.000000367 -0.000000725 -0.000000384 38 1 -0.000000499 -0.000000828 -0.000000315 39 1 -0.000000107 -0.000000290 -0.000000193 40 1 -0.000000041 -0.000000154 -0.000000233 41 1 0.000000272 0.000000498 0.000000171 42 1 0.000000524 0.000000847 0.000000278 43 1 0.000000356 0.000000566 0.000000178 44 1 -0.000000043 0.000000041 0.000000198 45 1 -0.000000101 -0.000000108 0.000000141 46 1 0.000000276 0.000000197 -0.000000338 47 1 0.000000283 0.000000100 -0.000000521 48 1 0.000000352 0.000000306 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000357 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 0.000000177 RMS 0.000000035 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 20 DE= 2.73D-12 DEPred=-2.25D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00205 0.00227 0.00262 0.00368 0.00538 Eigenvalues --- 0.00781 0.00920 0.01359 0.01527 0.01559 Eigenvalues --- 0.01739 0.01825 0.01874 0.02000 0.02020 Eigenvalues --- 0.02083 0.02091 0.02116 0.02127 0.02131 Eigenvalues --- 0.02136 0.02161 0.02163 0.02168 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02238 0.02289 Eigenvalues --- 0.02423 0.02428 0.02978 0.03205 0.04276 Eigenvalues --- 0.04518 0.04759 0.05084 0.05408 0.05517 Eigenvalues --- 0.05562 0.05883 0.06373 0.06773 0.07047 Eigenvalues --- 0.07482 0.08039 0.08430 0.09758 0.12594 Eigenvalues --- 0.15182 0.15656 0.15759 0.15940 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16016 0.16025 0.16154 0.17035 0.18211 Eigenvalues --- 0.19159 0.19981 0.20606 0.21951 0.22191 Eigenvalues --- 0.22275 0.22713 0.22953 0.23050 0.23332 Eigenvalues --- 0.23887 0.24405 0.24649 0.24826 0.24995 Eigenvalues --- 0.24998 0.25071 0.25396 0.25753 0.26412 Eigenvalues --- 0.27016 0.28107 0.28820 0.29202 0.30278 Eigenvalues --- 0.31981 0.32567 0.34074 0.34347 0.34446 Eigenvalues --- 0.34502 0.34768 0.34883 0.35321 0.35358 Eigenvalues --- 0.35376 0.35395 0.35431 0.35476 0.35493 Eigenvalues --- 0.35696 0.35852 0.35913 0.36230 0.36987 Eigenvalues --- 0.37447 0.38811 0.40643 0.41390 0.42166 Eigenvalues --- 0.43151 0.44066 0.44882 0.44956 0.45102 Eigenvalues --- 0.45655 0.46155 0.46500 0.47107 0.47395 Eigenvalues --- 0.47468 0.48534 0.48665 0.49608 0.50125 Eigenvalues --- 0.51438 0.52112 0.53021 0.56518 0.57620 Eigenvalues --- 0.63282 0.65632 1.25538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.38606606D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.60225 0.26476 0.13146 0.00528 -0.00375 Iteration 1 RMS(Cart)= 0.00000319 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57270 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65443 0.00000 0.00000 0.00000 0.00000 2.65443 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04934 0.00000 0.00000 0.00000 0.00000 2.04935 R42 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86711 0.00000 0.00000 0.00000 0.00000 1.86711 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26700 0.00000 0.00000 0.00000 0.00000 2.26700 A6 1.78564 0.00000 0.00000 0.00000 0.00000 1.78564 A7 1.78604 0.00000 0.00000 0.00000 0.00000 1.78604 A8 1.96643 0.00000 0.00000 0.00000 0.00000 1.96643 A9 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A15 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.86725 0.00000 0.00000 0.00000 0.00000 1.86725 A24 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A25 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A26 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A27 1.94814 0.00000 0.00000 0.00000 0.00000 1.94814 A28 1.93564 0.00000 0.00000 0.00000 0.00000 1.93564 A29 1.88115 0.00000 0.00000 0.00000 0.00000 1.88115 A30 1.91098 0.00000 0.00000 0.00000 0.00000 1.91098 A31 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A32 1.88752 0.00000 0.00000 0.00000 0.00000 1.88752 A33 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A34 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A35 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A36 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A37 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A38 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A39 1.97961 0.00000 0.00000 0.00000 0.00000 1.97961 A40 2.13560 0.00000 0.00000 0.00000 0.00000 2.13560 A41 2.16765 0.00000 0.00000 0.00000 0.00000 2.16765 A42 1.93159 0.00000 0.00000 0.00000 0.00000 1.93159 A43 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A48 2.11637 0.00000 0.00000 0.00000 0.00000 2.11637 A49 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A50 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A51 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A52 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A55 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A58 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A59 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A60 2.09393 0.00000 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-3.13873 D108 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D111 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.146157D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976151 7.970914 6.694515 2 9 0 -2.023059 10.808019 2.783107 3 9 0 2.362350 9.383766 -0.107227 4 8 0 1.105286 8.436467 4.439447 5 7 0 1.124118 11.225611 5.093231 6 7 0 2.124801 10.947021 5.973274 7 7 0 2.720558 12.658940 4.604118 8 7 0 -0.484815 7.370870 6.500835 9 7 0 3.755643 4.180397 12.021377 10 6 0 3.051650 11.831505 5.636276 11 6 0 1.503607 12.245079 4.289272 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201086 4.157455 14 6 0 -1.343755 8.329524 4.369102 15 6 0 -1.356235 7.094813 3.443929 16 6 0 -1.464391 7.883031 5.807229 17 6 0 -2.188525 7.268779 8.062680 18 6 0 -0.866313 7.021670 7.786831 19 6 0 2.976346 4.665587 11.306099 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350357 10.086815 22 6 0 0.810883 5.773180 10.941666 23 6 0 2.014628 5.261170 10.426842 24 6 0 2.269657 5.340024 9.047778 25 6 0 1.332007 5.916574 8.200488 26 6 0 0.062923 9.653864 2.698058 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294732 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760154 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997293 11.886346 6.157805 33 1 0 0.870313 12.647113 3.511385 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208372 8.955070 4.133222 36 1 0 -2.739068 7.061352 8.968021 37 1 0 -1.030471 6.761604 10.504500 38 1 0 0.616584 5.722759 12.007330 39 1 0 3.198417 4.947304 8.648726 40 1 0 1.527868 5.970001 7.136314 41 1 0 1.964442 8.704846 2.364647 42 1 0 0.407384 10.829129 -1.025454 43 1 0 -1.620484 11.472749 0.343564 44 1 0 -0.930446 11.099825 4.809001 45 1 0 -0.255204 10.125693 6.126533 46 1 0 -0.467311 6.484525 3.616262 47 1 0 -2.242675 6.484408 3.635973 48 1 0 -1.371330 7.399064 2.394901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925105 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260782 4.811427 0.000000 5 N 5.474429 3.926293 5.654235 2.864806 0.000000 6 N 5.949547 5.234618 6.282729 3.113667 1.361417 7 N 7.668105 5.407762 5.749073 4.523881 2.200519 8 N 2.569887 5.291663 7.471585 2.813047 4.407839 9 N 9.384057 12.753995 13.270996 9.089784 10.225418 10 C 7.235912 5.911072 6.281272 4.092312 2.092220 11 C 6.642432 4.095246 5.315426 3.832328 1.352655 12 C 4.117435 3.027813 5.856087 2.438199 1.451764 13 C 4.065938 2.894335 4.901455 1.411088 2.518953 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736039 3.830045 5.628312 2.974925 5.092725 16 C 1.755112 4.244170 7.202565 2.963167 4.287542 17 C 1.727780 6.358261 9.588066 5.033935 5.953801 18 C 2.558443 6.380576 8.849854 4.134468 5.374981 19 C 8.223388 11.634643 12.365364 8.054273 9.223036 20 C 4.002981 7.671600 9.559815 4.815364 6.088525 21 C 4.722789 8.766148 10.921109 6.143311 7.088445 22 C 6.099996 9.997145 11.726952 7.032681 8.001956 23 C 6.795649 10.271179 11.317389 6.838004 8.050774 24 C 6.322810 9.358017 10.008724 5.672780 7.182676 25 C 5.004847 8.033101 9.060969 4.532845 6.155009 26 C 5.295277 2.385504 3.637299 2.366646 3.055058 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628992 4.091827 1.350080 4.047296 4.726271 29 C 7.868274 3.629865 2.358718 4.963171 5.204189 30 C 6.946328 2.353156 3.619448 4.813408 4.763648 31 C 5.626712 1.365382 4.076799 3.697571 3.726159 32 H 8.015459 6.985414 6.941654 4.818519 3.134489 33 H 6.840646 3.504890 5.096073 4.318108 2.141804 34 H 4.178548 4.805628 5.760630 0.976480 3.211653 35 H 2.849257 2.300124 6.249535 3.367945 4.145174 36 H 2.460151 7.266591 10.666686 6.097375 6.875992 37 H 4.445682 8.773745 11.445336 6.644658 7.338354 38 H 6.796171 10.858815 12.775490 8.054556 8.851199 39 H 7.147478 9.798841 9.851290 5.854356 7.507423 40 H 4.948234 7.413900 8.051027 3.679011 5.653197 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900315 4.518034 2.598867 6.006417 6.173266 43 H 7.378025 2.560333 4.519959 5.781444 5.491198 44 H 4.186903 2.320172 6.160898 3.372574 2.077942 45 H 3.516991 3.843094 6.801603 2.747849 2.044520 46 H 4.240197 4.669807 5.502449 2.638327 5.214593 47 H 3.478845 4.412394 6.604853 3.957896 5.994823 48 H 4.624839 3.492339 4.913253 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458394 6.468047 0.000000 9 N 9.220976 11.312507 7.657479 0.000000 10 C 1.324737 1.363679 5.757718 9.990224 0.000000 11 C 2.215107 1.323397 5.709882 11.397202 2.093300 12 C 2.445107 3.618726 3.405440 10.106693 3.485947 13 C 3.325775 4.451271 3.005511 10.075028 4.324998 14 C 4.632013 5.942871 2.490197 10.088430 5.761006 15 C 5.775354 6.994697 3.190651 10.401814 6.831698 16 C 4.722066 6.463016 1.304978 8.920419 6.001192 17 C 6.041512 8.069360 2.313528 7.780907 7.359710 18 C 5.257769 7.400954 1.386098 6.882346 6.565808 19 C 8.283753 10.434351 6.510665 1.163759 9.137995 20 C 5.647982 7.899355 2.472340 5.408501 6.870465 21 C 6.563481 8.826880 3.746396 4.842925 7.739184 22 C 7.292457 9.551181 4.894121 3.517719 8.358917 23 C 7.223247 9.440839 5.109948 2.596487 8.197209 24 C 6.396247 8.574145 4.265954 3.520679 7.374902 25 C 5.558273 7.766688 2.881776 4.846392 6.672238 26 C 4.080519 4.441460 4.469137 11.424504 4.723106 27 C 4.466871 4.558689 5.236663 11.610017 4.861937 28 C 5.563352 5.155990 6.586999 12.932031 5.727947 29 C 6.257434 5.624824 7.257840 14.016877 6.406836 30 C 5.989105 5.525815 6.730797 13.874680 6.301809 31 C 4.968978 4.954469 5.400646 12.644231 5.509649 32 H 2.103000 2.154274 6.371537 9.686151 1.081314 33 H 3.244219 2.148863 6.213850 12.346270 3.152556 34 H 3.210789 5.004719 1.986283 8.218335 4.351263 35 H 5.111756 6.183425 3.329554 10.981346 6.180686 36 H 6.908268 8.954561 3.356258 7.733315 8.208977 37 H 6.928598 9.146764 4.086353 5.645390 8.128174 38 H 8.122651 10.360736 5.852421 3.497538 9.156235 39 H 6.656373 8.721040 4.904417 3.503344 7.515891 40 H 5.145845 7.250961 2.533211 5.659461 6.239331 41 H 4.251500 4.606713 4.988626 10.813485 4.654200 42 H 7.207331 6.355396 8.330702 15.021194 7.237095 43 H 6.782123 6.197097 7.485128 14.780137 7.068971 44 H 3.273136 3.975254 4.118981 11.038853 4.132412 45 H 2.522399 4.194073 2.789601 9.283460 3.753057 46 H 5.673484 7.018673 3.017727 9.684437 6.712208 47 H 6.667289 7.980967 3.476107 10.564245 7.786047 48 H 6.133163 7.020718 4.200642 11.371662 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418571 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951348 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991071 2.543414 1.510668 2.493626 17 C 7.254929 4.823456 4.855114 3.934632 4.696363 18 C 6.718142 4.423979 4.312081 3.690434 4.371061 19 C 10.433290 9.027501 8.989578 8.955983 9.299791 20 C 7.433059 5.408142 5.328585 4.955666 5.504154 21 C 8.425428 6.458105 6.579439 6.173539 6.798246 22 C 9.306969 7.541200 7.649278 7.374004 7.915754 23 C 9.311600 7.734105 7.686163 7.575601 7.967812 24 C 8.420807 6.881119 6.647439 6.624489 6.901413 25 C 7.441574 5.678245 5.388404 5.259424 5.589252 26 C 3.364807 2.532581 1.531945 2.554410 3.019781 27 C 3.784064 3.604162 2.546068 3.643364 3.689484 28 C 4.458893 4.746918 3.822838 4.791907 4.682630 29 C 4.776389 5.107341 4.368057 5.147566 5.122193 30 C 4.445237 4.415673 3.863185 4.443328 4.661444 31 C 3.744038 3.127932 2.571978 3.143923 3.638360 32 H 3.136651 4.472326 5.250302 6.661624 7.680116 33 H 1.080648 2.879001 3.623999 4.927409 5.982483 34 H 4.375373 2.659055 1.936331 2.515581 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159125 36 H 8.170802 5.780844 5.913460 4.970434 5.694641 37 H 8.667128 6.611188 6.870511 6.340317 7.075932 38 H 10.143760 8.403561 8.611574 8.305460 8.894176 39 H 8.668030 7.334364 6.985469 7.098304 7.242000 40 H 6.890780 5.185338 4.668264 4.633684 4.818398 41 H 4.055835 3.844762 2.739523 3.886241 3.844990 42 H 5.608291 6.155004 5.451534 6.198044 6.085298 43 H 5.091665 5.093240 4.709894 5.114822 5.371072 44 H 2.739770 1.090947 2.193349 2.835296 4.252628 45 H 3.310701 1.090376 2.185327 2.738563 4.194623 46 H 6.125474 4.248179 2.801701 2.176911 1.091941 47 H 6.902663 4.736642 3.531956 2.179446 1.093275 48 H 5.944558 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741051 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418351 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559780 4.956400 3.775212 2.460547 2.430696 25 C 4.173066 3.773803 2.494987 3.730099 1.405449 26 C 3.890434 6.287830 5.804096 10.366741 6.817986 27 C 4.904914 7.288460 6.612557 10.616818 7.437382 28 C 6.159846 8.580126 7.965836 11.958637 8.819356 29 C 6.608838 9.034210 8.607774 13.003763 9.612100 30 C 5.899039 8.255403 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654456 11.560786 7.815834 32 H 6.780813 7.950775 7.069191 8.926737 7.162813 33 H 5.780850 7.680967 7.276051 11.353313 8.137266 34 H 2.485433 4.252779 3.237795 7.157096 3.841389 35 H 2.122517 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592432 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895069 4.644124 2.681476 3.413329 40 H 3.792066 4.044324 2.694677 4.602900 2.153734 41 H 4.927843 7.195623 6.343999 9.863525 6.983110 42 H 7.672587 10.099951 9.683770 14.023410 10.682537 43 H 6.539272 8.807995 8.705349 13.698375 9.919277 44 H 3.410179 5.181322 5.050043 9.943578 6.173936 45 H 2.567805 3.955800 3.572814 8.190457 4.524248 46 H 2.783940 4.832004 4.223905 8.619798 5.121532 47 H 2.697447 4.495987 4.405978 9.453947 5.592538 48 H 3.447733 5.727870 5.428662 10.285117 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404661 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142002 9.101593 7.987354 6.771605 27 C 8.774014 9.688328 9.449445 8.222693 7.131429 28 C 10.159084 11.075127 10.813849 9.566027 8.497330 29 C 10.915116 11.930721 11.796363 10.603392 9.453524 30 C 10.387395 11.501936 11.529854 10.431272 9.193647 31 C 9.028374 10.165278 10.252452 9.204972 7.937021 32 H 7.938346 8.391027 8.127029 7.361454 6.849415 33 H 9.157596 10.122429 10.182591 9.273800 8.215900 34 H 5.172938 6.063251 5.905450 4.779626 3.592972 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296853 4.298055 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337310 9.137319 8.767006 7.488619 6.498574 42 H 11.992398 12.997591 12.835126 11.621890 10.493146 43 H 11.109826 12.276660 12.388310 11.336086 10.065760 44 H 7.146562 8.307524 8.621107 7.834743 6.594465 45 H 5.473199 6.577721 6.878108 6.149083 4.953505 46 H 6.481381 7.470029 7.351233 6.188881 4.957343 47 H 6.793152 7.950044 8.107825 7.138514 5.825425 48 H 7.863647 8.969545 8.974818 7.858575 6.573480 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399193 2.384406 2.726747 2.399744 1.387906 32 H 5.695006 5.700487 6.543098 7.310886 7.307589 33 H 3.205140 3.710048 4.129501 4.144625 3.687543 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015082 5.072911 4.118234 36 H 7.340620 8.363487 9.649605 10.072368 9.248649 37 H 8.396499 9.214701 10.585680 11.227970 10.576531 38 H 10.120408 10.712138 12.100980 12.926899 12.451896 39 H 8.209353 8.261270 9.552625 10.682828 10.651725 40 H 5.951052 6.195065 7.539106 8.544908 8.377114 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744752 3.995622 4.934563 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676960 4.758492 5.463678 5.244398 47 H 4.030002 4.752153 5.665610 5.987754 5.432168 48 H 2.689444 3.218056 3.955656 4.264399 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183094 4.166570 0.000000 34 H 4.455278 4.979716 4.961905 0.000000 35 H 2.846176 7.155529 4.847285 3.513665 0.000000 36 H 7.888085 8.749654 8.602514 5.293119 5.219491 37 H 9.195785 8.392565 9.335730 5.703173 6.840462 38 H 11.099721 9.145269 10.963217 7.086639 8.968265 39 H 9.500701 7.415740 9.544601 5.056602 8.104649 40 H 7.178607 6.485267 7.626029 2.803213 5.647007 41 H 3.373145 5.351866 4.248952 3.186942 4.539035 42 H 3.394509 8.099652 4.909407 6.954750 6.079984 43 H 2.137961 8.095423 4.197415 6.579614 4.587573 44 H 2.812129 5.169188 2.705669 3.648257 2.586454 45 H 4.115725 4.602675 3.803071 2.562380 3.026303 46 H 4.265847 7.454650 6.306959 2.704965 3.066289 47 H 4.452012 8.630050 6.905444 3.936659 2.520437 48 H 3.088764 7.944637 5.814940 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474678 0.000000 41 H 8.272159 8.888357 10.182872 7.425056 5.517135 42 H 11.133995 12.310646 13.999008 11.660853 9.564574 43 H 9.751559 11.215508 13.195085 11.609434 9.291599 44 H 6.072712 7.160229 9.117131 8.345329 6.146120 45 H 4.861463 5.575368 7.397946 6.716001 4.633442 46 H 5.842511 6.916773 8.495006 6.412980 4.078755 47 H 5.386093 6.980181 8.878912 7.556180 5.170493 48 H 6.722400 8.141752 9.957940 8.124287 5.738342 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482317 5.991989 4.533801 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522752 6.417647 6.076408 4.789375 4.427703 47 H 4.924068 6.901327 6.009211 4.939637 4.838582 48 H 3.582367 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3453331852 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2377 837. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2218 1160. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 2 cycles NFock= 2 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 0.000000003 -0.000000346 -0.000000399 2 9 0.000000325 0.000000170 -0.000000027 3 9 0.000000620 0.000000776 0.000000223 4 8 0.000000100 0.000000170 0.000000071 5 7 -0.000000150 0.000000254 0.000000284 6 7 0.000000057 0.000000013 0.000000636 7 7 -0.000000173 0.000000238 0.000000686 8 7 -0.000000094 -0.000000136 -0.000000319 9 7 -0.000000444 -0.000000667 -0.000000230 10 6 -0.000000290 -0.000000013 0.000000767 11 6 0.000000013 0.000000250 0.000000563 12 6 -0.000000227 -0.000000135 0.000000187 13 6 0.000000182 0.000000210 0.000000040 14 6 0.000000060 0.000000016 -0.000000111 15 6 0.000000278 0.000000220 -0.000000344 16 6 0.000000007 -0.000000137 -0.000000263 17 6 -0.000000264 -0.000000455 -0.000000374 18 6 -0.000000157 -0.000000346 -0.000000306 19 6 -0.000000345 -0.000000646 -0.000000212 20 6 -0.000000238 -0.000000439 -0.000000145 21 6 -0.000000361 -0.000000599 -0.000000374 22 6 -0.000000445 -0.000000658 -0.000000335 23 6 -0.000000362 -0.000000543 -0.000000202 24 6 -0.000000157 -0.000000369 -0.000000250 25 6 -0.000000161 -0.000000296 -0.000000282 26 6 0.000000254 0.000000346 0.000000088 27 6 0.000000355 0.000000467 0.000000163 28 6 0.000000298 0.000000663 0.000000409 29 6 0.000000468 0.000000725 0.000000169 30 6 0.000000330 0.000000547 0.000000203 31 6 -0.000000007 0.000000426 0.000000300 32 1 -0.000000243 0.000000105 0.000000766 33 1 0.000000009 0.000000262 0.000000611 34 1 0.000000028 0.000000048 -0.000000008 35 1 0.000000120 0.000000051 -0.000000209 36 1 -0.000000259 -0.000000607 -0.000000483 37 1 -0.000000386 -0.000000727 -0.000000374 38 1 -0.000000505 -0.000000834 -0.000000321 39 1 -0.000000118 -0.000000274 -0.000000186 40 1 -0.000000034 -0.000000148 -0.000000231 41 1 0.000000277 0.000000489 0.000000177 42 1 0.000000523 0.000000841 0.000000288 43 1 0.000000360 0.000000562 0.000000179 44 1 -0.000000053 0.000000031 0.000000211 45 1 -0.000000106 -0.000000107 0.000000140 46 1 0.000000275 0.000000199 -0.000000338 47 1 0.000000283 0.000000100 -0.000000521 48 1 0.000000355 0.000000303 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 RMS 0.000000357 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 0.000000202 RMS 0.000000032 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 21 Trust test= 0.00D+00 RLast= 8.85D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 ITU= 0 Eigenvalues --- 0.00204 0.00227 0.00257 0.00359 0.00641 Eigenvalues --- 0.00788 0.00923 0.01354 0.01518 0.01562 Eigenvalues --- 0.01739 0.01825 0.01884 0.02000 0.02020 Eigenvalues --- 0.02083 0.02094 0.02115 0.02128 0.02133 Eigenvalues --- 0.02138 0.02161 0.02164 0.02171 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02240 0.02290 Eigenvalues --- 0.02423 0.02428 0.02991 0.03231 0.04243 Eigenvalues --- 0.04528 0.04758 0.05086 0.05350 0.05518 Eigenvalues --- 0.05560 0.05855 0.06373 0.06785 0.07050 Eigenvalues --- 0.07476 0.08038 0.08415 0.09757 0.12538 Eigenvalues --- 0.15115 0.15660 0.15733 0.15913 0.15987 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16034 0.16166 0.17079 0.18131 Eigenvalues --- 0.19172 0.19609 0.20651 0.21845 0.22150 Eigenvalues --- 0.22288 0.22719 0.22922 0.23044 0.23444 Eigenvalues --- 0.23875 0.24495 0.24660 0.24851 0.24997 Eigenvalues --- 0.25010 0.25109 0.25391 0.25768 0.26458 Eigenvalues --- 0.27046 0.28132 0.28763 0.29229 0.30374 Eigenvalues --- 0.31975 0.32557 0.34057 0.34344 0.34442 Eigenvalues --- 0.34498 0.34775 0.34881 0.35284 0.35350 Eigenvalues --- 0.35378 0.35406 0.35429 0.35481 0.35524 Eigenvalues --- 0.35695 0.35879 0.35928 0.36297 0.37136 Eigenvalues --- 0.37345 0.38678 0.40552 0.41370 0.42172 Eigenvalues --- 0.43198 0.44174 0.44891 0.44985 0.45108 Eigenvalues --- 0.45689 0.46141 0.46552 0.47116 0.47390 Eigenvalues --- 0.47546 0.48396 0.48634 0.49593 0.50705 Eigenvalues --- 0.51509 0.52083 0.53156 0.57387 0.58360 Eigenvalues --- 0.63313 0.69020 1.25511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.01437106D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.55237 0.39359 -0.01610 0.04815 0.02199 Iteration 1 RMS(Cart)= 0.00000188 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57270 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65443 0.00000 0.00000 0.00000 0.00000 2.65443 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R42 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86711 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.223469D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976151 7.970914 6.694515 2 9 0 -2.023059 10.808020 2.783108 3 9 0 2.362349 9.383765 -0.107227 4 8 0 1.105286 8.436467 4.439447 5 7 0 1.124119 11.225611 5.093231 6 7 0 2.124801 10.947022 5.973275 7 7 0 2.720560 12.658938 4.604116 8 7 0 -0.484815 7.370870 6.500835 9 7 0 3.755643 4.180398 12.021378 10 6 0 3.051651 11.831505 5.636276 11 6 0 1.503608 12.245078 4.289270 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343755 8.329524 4.369103 15 6 0 -1.356235 7.094813 3.443929 16 6 0 -1.464391 7.883031 5.807230 17 6 0 -2.188525 7.268779 8.062680 18 6 0 -0.866313 7.021670 7.786831 19 6 0 2.976346 4.665587 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117686 6.350354 10.086815 22 6 0 0.810881 5.773177 10.941665 23 6 0 2.014628 5.261171 10.426842 24 6 0 2.269658 5.340028 9.047779 25 6 0 1.332008 5.916577 8.200489 26 6 0 0.062923 9.653864 2.698059 27 6 0 1.178378 9.306111 1.927951 28 6 0 1.274391 9.736258 0.610276 29 6 0 0.294731 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997294 11.886346 6.157804 33 1 0 0.870316 12.647111 3.511382 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208372 8.955071 4.133223 36 1 0 -2.739069 7.061351 8.968021 37 1 0 -1.030474 6.761599 10.504499 38 1 0 0.616581 5.722754 12.007329 39 1 0 3.198420 4.947309 8.648727 40 1 0 1.527870 5.970006 7.136315 41 1 0 1.964441 8.704845 2.364647 42 1 0 0.407383 10.829128 -1.025454 43 1 0 -1.620484 11.472749 0.343564 44 1 0 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6.358261 9.588066 5.033935 5.953802 18 C 2.558443 6.380576 8.849854 4.134469 5.374981 19 C 8.223389 11.634643 12.365364 8.054273 9.223037 20 C 4.002981 7.671600 9.559815 4.815364 6.088526 21 C 4.722789 8.766149 10.921110 6.143312 7.088448 22 C 6.099996 9.997145 11.726953 7.032682 8.001959 23 C 6.795649 10.271179 11.317390 6.838004 8.050774 24 C 6.322810 9.358016 10.008723 5.672779 7.182674 25 C 5.004847 8.033100 9.060968 4.532844 6.155007 26 C 5.295277 2.385504 3.637299 2.366646 3.055058 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628991 4.091827 1.350080 4.047296 4.726271 29 C 7.868274 3.629865 2.358718 4.963171 5.204189 30 C 6.946328 2.353156 3.619448 4.813408 4.763648 31 C 5.626712 1.365382 4.076799 3.697571 3.726159 32 H 8.015460 6.985414 6.941655 4.818519 3.134489 33 H 6.840648 3.504890 5.096069 4.318106 2.141804 34 H 4.178549 4.805628 5.760630 0.976480 3.211653 35 H 2.849257 2.300124 6.249535 3.367945 4.145174 36 H 2.460151 7.266591 10.666686 6.097375 6.875993 37 H 4.445681 8.773747 11.445337 6.644660 7.338359 38 H 6.796171 10.858816 12.775491 8.054558 8.851203 39 H 7.147479 9.798839 9.851289 5.854354 7.507420 40 H 4.948235 7.413898 8.051026 3.679008 5.653193 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900315 4.518034 2.598867 6.006417 6.173266 43 H 7.378025 2.560333 4.519959 5.781444 5.491198 44 H 4.186904 2.320172 6.160898 3.372574 2.077942 45 H 3.516992 3.843094 6.801603 2.747849 2.044520 46 H 4.240196 4.669807 5.502448 2.638327 5.214593 47 H 3.478844 4.412394 6.604852 3.957896 5.994823 48 H 4.624839 3.492339 4.913253 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458394 6.468047 0.000000 9 N 9.220976 11.312507 7.657479 0.000000 10 C 1.324737 1.363679 5.757718 9.990224 0.000000 11 C 2.215107 1.323397 5.709881 11.397202 2.093300 12 C 2.445107 3.618727 3.405440 10.106693 3.485947 13 C 3.325776 4.451271 3.005511 10.075028 4.324998 14 C 4.632013 5.942871 2.490197 10.088430 5.761006 15 C 5.775354 6.994696 3.190651 10.401814 6.831697 16 C 4.722066 6.463016 1.304978 8.920419 6.001192 17 C 6.041513 8.069362 2.313528 7.780907 7.359712 18 C 5.257770 7.400954 1.386098 6.882346 6.565809 19 C 8.283754 10.434351 6.510665 1.163759 9.137995 20 C 5.647983 7.899356 2.472340 5.408501 6.870465 21 C 6.563484 8.826883 3.746396 4.842925 7.739187 22 C 7.292459 9.551183 4.894121 3.517719 8.358920 23 C 7.223248 9.440839 5.109948 2.596487 8.197209 24 C 6.396245 8.574142 4.265954 3.520679 7.374900 25 C 5.558271 7.766685 2.881776 4.846392 6.672235 26 C 4.080520 4.441459 4.469137 11.424504 4.723107 27 C 4.466873 4.558687 5.236663 11.610017 4.861937 28 C 5.563353 5.155988 6.586999 12.932031 5.727947 29 C 6.257435 5.624823 7.257840 14.016878 6.406836 30 C 5.989105 5.525814 6.730797 13.874681 6.301810 31 C 4.968979 4.954468 5.400646 12.644231 5.509649 32 H 2.103000 2.154274 6.371537 9.686151 1.081314 33 H 3.244219 2.148863 6.213850 12.346270 3.152556 34 H 3.210790 5.004718 1.986283 8.218335 4.351263 35 H 5.111756 6.183425 3.329554 10.981346 6.180686 36 H 6.908269 8.954563 3.356258 7.733315 8.208979 37 H 6.928602 9.146770 4.086353 5.645390 8.128179 38 H 8.122655 10.360741 5.852421 3.497538 9.156240 39 H 6.656369 8.721035 4.904416 3.503345 7.515886 40 H 5.145841 7.250955 2.533210 5.659461 6.239326 41 H 4.251502 4.606711 4.988626 10.813486 4.654200 42 H 7.207332 6.355395 8.330702 15.021194 7.237096 43 H 6.782123 6.197097 7.485128 14.780137 7.068971 44 H 3.273136 3.975255 4.118980 11.038853 4.132413 45 H 2.522398 4.194073 2.789601 9.283460 3.753056 46 H 5.673485 7.018671 3.017727 9.684437 6.712208 47 H 6.667289 7.980966 3.476107 10.564245 7.786047 48 H 6.133164 7.020717 4.200642 11.371663 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418570 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951347 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991071 2.543414 1.510668 2.493626 17 C 7.254931 4.823456 4.855115 3.934632 4.696363 18 C 6.718143 4.423979 4.312081 3.690434 4.371061 19 C 10.433290 9.027501 8.989578 8.955983 9.299791 20 C 7.433059 5.408143 5.328585 4.955666 5.504154 21 C 8.425431 6.458107 6.579440 6.173539 6.798246 22 C 9.306972 7.541201 7.649279 7.374005 7.915754 23 C 9.311600 7.734105 7.686163 7.575601 7.967812 24 C 8.420805 6.881118 6.647438 6.624489 6.901413 25 C 7.441572 5.678243 5.388402 5.259424 5.589253 26 C 3.364806 2.532581 1.531945 2.554409 3.019780 27 C 3.784062 3.604162 2.546068 3.643364 3.689484 28 C 4.458891 4.746918 3.822838 4.791907 4.682630 29 C 4.776388 5.107341 4.368057 5.147566 5.122193 30 C 4.445236 4.415673 3.863185 4.443328 4.661444 31 C 3.744037 3.127931 2.571978 3.143923 3.638359 32 H 3.136651 4.472326 5.250302 6.661624 7.680116 33 H 1.080648 2.879001 3.623998 4.927408 5.982482 34 H 4.375372 2.659055 1.936331 2.515581 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159125 36 H 8.170804 5.780845 5.913461 4.970433 5.694641 37 H 8.667133 6.611191 6.870513 6.340317 7.075931 38 H 10.143764 8.403564 8.611575 8.305460 8.894176 39 H 8.668026 7.334361 6.985468 7.098303 7.242001 40 H 6.890775 5.185335 4.668262 4.633683 4.818399 41 H 4.055834 3.844763 2.739523 3.886241 3.844989 42 H 5.608290 6.155004 5.451534 6.198044 6.085297 43 H 5.091664 5.093240 4.709894 5.114822 5.371072 44 H 2.739770 1.090947 2.193349 2.835296 4.252628 45 H 3.310701 1.090376 2.185327 2.738563 4.194624 46 H 6.125473 4.248179 2.801701 2.176911 1.091941 47 H 6.902662 4.736642 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741051 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418350 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559779 4.956400 3.775212 2.460547 2.430696 25 C 4.173065 3.773804 2.494987 3.730100 1.405449 26 C 3.890434 6.287831 5.804096 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616818 7.437382 28 C 6.159846 8.580126 7.965836 11.958637 8.819357 29 C 6.608838 9.034210 8.607774 13.003763 9.612100 30 C 5.899039 8.255403 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654456 11.560786 7.815834 32 H 6.780813 7.950776 7.069192 8.926737 7.162813 33 H 5.780850 7.680969 7.276052 11.353313 8.137267 34 H 2.485433 4.252780 3.237795 7.157096 3.841390 35 H 2.122516 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848736 2.749690 2.735015 4.592432 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895070 4.644125 2.681476 3.413329 40 H 3.792065 4.044324 2.694677 4.602900 2.153734 41 H 4.927843 7.195623 6.343999 9.863525 6.983111 42 H 7.672587 10.099951 9.683770 14.023410 10.682538 43 H 6.539272 8.807995 8.705349 13.698375 9.919277 44 H 3.410179 5.181323 5.050043 9.943578 6.173936 45 H 2.567805 3.955801 3.572815 8.190457 4.524249 46 H 2.783940 4.832004 4.223905 8.619798 5.121533 47 H 2.697447 4.495986 4.405978 9.453947 5.592538 48 H 3.447733 5.727870 5.428662 10.285117 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418264 2.793955 2.419127 1.389064 0.000000 26 C 8.095648 9.142003 9.101593 7.987353 6.771604 27 C 8.774015 9.688329 9.449445 8.222692 7.131428 28 C 10.159085 11.075128 10.813849 9.566026 8.497330 29 C 10.915117 11.930722 11.796364 10.603391 9.453523 30 C 10.387396 11.501937 11.529854 10.431271 9.193646 31 C 9.028374 10.165279 10.252452 9.204971 7.937020 32 H 7.938349 8.391030 8.127029 7.361451 6.849412 33 H 9.157599 10.122431 10.182591 9.273798 8.215897 34 H 5.172939 6.063252 5.905450 4.779625 3.592971 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288331 5.296854 4.298055 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337311 9.137320 8.767006 7.488618 6.498573 42 H 11.992399 12.997592 12.835126 11.621890 10.493146 43 H 11.109827 12.276661 12.388310 11.336085 10.065760 44 H 7.146564 8.307525 8.621107 7.834742 6.594463 45 H 5.473201 6.577722 6.878108 6.149081 4.953503 46 H 6.481381 7.470029 7.351233 6.188882 4.957343 47 H 6.793151 7.950043 8.107825 7.138515 5.825426 48 H 7.863647 8.969544 8.974819 7.858576 6.573481 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387906 32 H 5.695006 5.700488 6.543099 7.310886 7.307590 33 H 3.205138 3.710045 4.129498 4.144623 3.687541 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015082 5.072911 4.118234 36 H 7.340620 8.363487 9.649605 10.072368 9.248649 37 H 8.396501 9.214703 10.585682 11.227972 10.576533 38 H 10.120409 10.712139 12.100981 12.926901 12.451897 39 H 8.209351 8.261268 9.552623 10.682827 10.651723 40 H 5.951050 6.195063 7.539104 8.544907 8.377112 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995622 4.934563 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676959 4.758492 5.463678 5.244397 47 H 4.030002 4.752152 5.665609 5.987754 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183092 4.166570 0.000000 34 H 4.455278 4.979716 4.961903 0.000000 35 H 2.846176 7.155529 4.847284 3.513665 0.000000 36 H 7.888085 8.749656 8.602516 5.293120 5.219491 37 H 9.195787 8.392571 9.335735 5.703175 6.840463 38 H 11.099723 9.145274 10.963221 7.086641 8.968265 39 H 9.500700 7.415735 9.544597 5.056600 8.104648 40 H 7.178605 6.485261 7.626024 2.803210 5.647006 41 H 3.373145 5.351867 4.248950 3.186942 4.539035 42 H 3.394509 8.099652 4.909404 6.954750 6.079984 43 H 2.137961 8.095423 4.197413 6.579614 4.587573 44 H 2.812129 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803072 2.562380 3.026303 46 H 4.265847 7.454650 6.306957 2.704965 3.066289 47 H 4.452012 8.630050 6.905442 3.936659 2.520437 48 H 3.088764 7.944637 5.814938 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317307 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770005 4.303070 4.961689 2.474678 0.000000 41 H 8.272159 8.888359 10.182873 7.425055 5.517133 42 H 11.133995 12.310648 13.999009 11.660851 9.564572 43 H 9.751560 11.215509 13.195087 11.609432 9.291597 44 H 6.072713 7.160232 9.117133 8.345327 6.146117 45 H 4.861464 5.575372 7.397949 6.715999 4.633438 46 H 5.842511 6.916772 8.495006 6.412981 4.078757 47 H 5.386092 6.980180 8.878910 7.556182 5.170495 48 H 6.722399 8.141752 9.957940 8.124288 5.738343 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482317 5.991989 4.533801 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522751 6.417646 6.076407 4.789375 4.427703 47 H 4.924067 6.901326 6.009211 4.939637 4.838583 48 H 3.582367 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3453385153 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.chk" B after Tr= -0.000002 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1336 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3066 2492. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 -0.000000337 -0.000000420 2 9 0.000000305 0.000000173 -0.000000018 3 9 0.000000590 0.000000791 0.000000247 4 8 0.000000118 0.000000183 0.000000045 5 7 -0.000000264 0.000000259 0.000000293 6 7 0.000000162 -0.000000072 0.000000659 7 7 -0.000000277 0.000000222 0.000000807 8 7 -0.000000069 -0.000000123 -0.000000389 9 7 -0.000000416 -0.000000687 -0.000000203 10 6 -0.000000255 0.000000076 0.000000669 11 6 0.000000146 0.000000284 0.000000488 12 6 -0.000000233 -0.000000129 0.000000177 13 6 0.000000170 0.000000165 0.000000059 14 6 0.000000055 0.000000032 -0.000000076 15 6 0.000000260 0.000000205 -0.000000345 16 6 -0.000000077 -0.000000120 -0.000000311 17 6 -0.000000300 -0.000000438 -0.000000373 18 6 -0.000000168 -0.000000380 -0.000000230 19 6 -0.000000471 -0.000000565 -0.000000332 20 6 -0.000000236 -0.000000434 -0.000000146 21 6 -0.000000329 -0.000000607 -0.000000306 22 6 -0.000000375 -0.000000665 -0.000000354 23 6 -0.000000337 -0.000000562 -0.000000165 24 6 -0.000000180 -0.000000399 -0.000000180 25 6 -0.000000105 -0.000000336 -0.000000279 26 6 0.000000259 0.000000350 0.000000070 27 6 0.000000344 0.000000474 0.000000169 28 6 0.000000329 0.000000666 0.000000366 29 6 0.000000462 0.000000721 0.000000180 30 6 0.000000340 0.000000544 0.000000189 31 6 0.000000009 0.000000431 0.000000284 32 1 -0.000000272 0.000000090 0.000000769 33 1 0.000000005 0.000000255 0.000000620 34 1 0.000000019 0.000000048 0.000000011 35 1 0.000000142 0.000000036 -0.000000204 36 1 -0.000000252 -0.000000605 -0.000000476 37 1 -0.000000382 -0.000000706 -0.000000375 38 1 -0.000000499 -0.000000812 -0.000000349 39 1 -0.000000144 -0.000000280 -0.000000190 40 1 -0.000000041 -0.000000165 -0.000000242 41 1 0.000000282 0.000000489 0.000000184 42 1 0.000000525 0.000000837 0.000000299 43 1 0.000000360 0.000000560 0.000000183 44 1 -0.000000055 0.000000031 0.000000214 45 1 -0.000000125 -0.000000110 0.000000160 46 1 0.000000273 0.000000199 -0.000000342 47 1 0.000000301 0.000000114 -0.000000525 48 1 0.000000358 0.000000296 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000837 RMS 0.000000358 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 0.000000282 RMS 0.000000044 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 22 Trust test= 0.00D+00 RLast= 7.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 ITU= 0 0 Eigenvalues --- 0.00125 0.00227 0.00265 0.00302 0.00702 Eigenvalues --- 0.00817 0.00947 0.01411 0.01546 0.01561 Eigenvalues --- 0.01740 0.01825 0.01883 0.02003 0.02020 Eigenvalues --- 0.02083 0.02092 0.02117 0.02128 0.02134 Eigenvalues --- 0.02142 0.02161 0.02165 0.02182 0.02189 Eigenvalues --- 0.02197 0.02218 0.02228 0.02241 0.02293 Eigenvalues --- 0.02423 0.02440 0.03002 0.03414 0.04270 Eigenvalues --- 0.04491 0.04869 0.05071 0.05322 0.05520 Eigenvalues --- 0.05563 0.05952 0.06372 0.06798 0.07076 Eigenvalues --- 0.07534 0.08039 0.08388 0.09777 0.12469 Eigenvalues --- 0.14988 0.15594 0.15753 0.15909 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16017 0.16051 0.16186 0.17015 0.18413 Eigenvalues --- 0.19181 0.19862 0.20688 0.21778 0.22200 Eigenvalues --- 0.22464 0.22867 0.22981 0.23052 0.23486 Eigenvalues --- 0.23878 0.24431 0.24668 0.24887 0.24994 Eigenvalues --- 0.24997 0.25143 0.25397 0.25765 0.26453 Eigenvalues --- 0.27148 0.28116 0.28714 0.29205 0.30373 Eigenvalues --- 0.31962 0.32556 0.34037 0.34352 0.34416 Eigenvalues --- 0.34496 0.34786 0.34896 0.35262 0.35361 Eigenvalues --- 0.35381 0.35408 0.35421 0.35490 0.35530 Eigenvalues --- 0.35699 0.35861 0.35879 0.36262 0.37052 Eigenvalues --- 0.37103 0.38468 0.40445 0.41381 0.42200 Eigenvalues --- 0.43198 0.44060 0.44722 0.44987 0.45059 Eigenvalues --- 0.45774 0.46204 0.46605 0.47153 0.47400 Eigenvalues --- 0.47681 0.48409 0.48702 0.49662 0.51251 Eigenvalues --- 0.51793 0.52050 0.53258 0.57436 0.59220 Eigenvalues --- 0.63355 0.74019 1.25477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.32726200D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24473 0.70897 -0.10051 0.05953 0.08728 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57270 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.457811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.970914 6.694515 2 9 0 -2.023058 10.808020 2.783108 3 9 0 2.362350 9.383766 -0.107227 4 8 0 1.105287 8.436467 4.439448 5 7 0 1.124118 11.225612 5.093230 6 7 0 2.124803 10.947024 5.973273 7 7 0 2.720557 12.658942 4.604114 8 7 0 -0.484814 7.370869 6.500835 9 7 0 3.755641 4.180395 12.021378 10 6 0 3.051651 11.831508 5.636273 11 6 0 1.503605 12.245080 4.289270 12 6 0 -0.102912 10.449723 5.096615 13 6 0 -0.046670 9.201086 4.157455 14 6 0 -1.343754 8.329524 4.369103 15 6 0 -1.356234 7.094813 3.443930 16 6 0 -1.464390 7.883031 5.807230 17 6 0 -2.188525 7.268779 8.062680 18 6 0 -0.866313 7.021670 7.786831 19 6 0 2.976345 4.665585 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350357 10.086816 22 6 0 0.810882 5.773179 10.941666 23 6 0 2.014627 5.261169 10.426842 24 6 0 2.269656 5.340023 9.047779 25 6 0 1.332006 5.916574 8.200489 26 6 0 0.062924 9.653864 2.698059 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294732 10.513312 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915385 10.437308 2.076071 32 1 0 3.997294 11.886350 6.157801 33 1 0 0.870311 12.647113 3.511383 34 1 0 0.967532 8.025412 5.314417 35 1 0 -2.208371 8.955070 4.133222 36 1 0 -2.739068 7.061352 8.968021 37 1 0 -1.030472 6.761604 10.504500 38 1 0 0.616582 5.722758 12.007330 39 1 0 3.198416 4.947302 8.648727 40 1 0 1.527868 5.970001 7.136315 41 1 0 1.964442 8.704845 2.364647 42 1 0 0.407383 10.829129 -1.025453 43 1 0 -1.620484 11.472749 0.343565 44 1 0 -0.930447 11.099824 4.809003 45 1 0 -0.255201 10.125692 6.126533 46 1 0 -0.467310 6.484526 3.616262 47 1 0 -2.242674 6.484408 3.635974 48 1 0 -1.371329 7.399064 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260782 4.811427 0.000000 5 N 5.474429 3.926292 5.654235 2.864807 0.000000 6 N 5.949549 5.234617 6.282729 3.113668 1.361417 7 N 7.668106 5.407759 5.749072 4.523882 2.200519 8 N 2.569887 5.291662 7.471585 2.813048 4.407841 9 N 9.384057 12.753995 13.270998 9.089785 10.225421 10 C 7.235913 5.911070 6.281271 4.092313 2.092220 11 C 6.642432 4.095244 5.315425 3.832329 1.352655 12 C 4.117435 3.027813 5.856087 2.438199 1.451764 13 C 4.065937 2.894334 4.901455 1.411088 2.518954 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736039 3.830045 5.628311 2.974924 5.092725 16 C 1.755112 4.244170 7.202565 2.963167 4.287542 17 C 1.727780 6.358261 9.588066 5.033935 5.953802 18 C 2.558443 6.380576 8.849854 4.134469 5.374982 19 C 8.223388 11.634643 12.365365 8.054274 9.223039 20 C 4.002981 7.671600 9.559816 4.815365 6.088527 21 C 4.722789 8.766147 10.921110 6.143312 7.088448 22 C 6.099996 9.997144 11.726953 7.032682 8.001959 23 C 6.795649 10.271179 11.317391 6.838005 8.050777 24 C 6.322810 9.358017 10.008725 5.672780 7.182679 25 C 5.004846 8.033101 9.060970 4.532846 6.155011 26 C 5.295276 2.385504 3.637299 2.366646 3.055057 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628991 4.091827 1.350080 4.047296 4.726270 29 C 7.868274 3.629865 2.358718 4.963171 5.204188 30 C 6.946327 2.353156 3.619448 4.813408 4.763647 31 C 5.626711 1.365382 4.076799 3.697571 3.726157 32 H 8.015461 6.985412 6.941652 4.818520 3.134489 33 H 6.840645 3.504887 5.096072 4.318108 2.141804 34 H 4.178549 4.805628 5.760631 0.976480 3.211655 35 H 2.849257 2.300124 6.249534 3.367945 4.145174 36 H 2.460151 7.266590 10.666687 6.097375 6.875993 37 H 4.445681 8.773745 11.445336 6.644659 7.338356 38 H 6.796171 10.858815 12.775491 8.054557 8.851202 39 H 7.147478 9.798841 9.851292 5.854357 7.507426 40 H 4.948234 7.413900 8.051028 3.679011 5.653200 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900314 4.518034 2.598867 6.006417 6.173265 43 H 7.378024 2.560333 4.519959 5.781444 5.491196 44 H 4.186900 2.320172 6.160899 3.372574 2.077942 45 H 3.516992 3.843095 6.801603 2.747848 2.044520 46 H 4.240197 4.669807 5.502449 2.638327 5.214593 47 H 3.478845 4.412395 6.604852 3.957896 5.994823 48 H 4.624839 3.492340 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458397 6.468049 0.000000 9 N 9.220980 11.312513 7.657479 0.000000 10 C 1.324737 1.363679 5.757720 9.990230 0.000000 11 C 2.215108 1.323397 5.709883 11.397206 2.093300 12 C 2.445107 3.618727 3.405440 10.106693 3.485947 13 C 3.325776 4.451271 3.005511 10.075029 4.324999 14 C 4.632014 5.942871 2.490197 10.088430 5.761006 15 C 5.775355 6.994697 3.190651 10.401813 6.831698 16 C 4.722068 6.463017 1.304978 8.920419 6.001193 17 C 6.041514 8.069362 2.313528 7.780907 7.359713 18 C 5.257772 7.400956 1.386098 6.882346 6.565811 19 C 8.283758 10.434356 6.510665 1.163759 9.138001 20 C 5.647986 7.899359 2.472340 5.408501 6.870469 21 C 6.563485 8.826883 3.746396 4.842925 7.739188 22 C 7.292461 9.551185 4.894121 3.517719 8.358922 23 C 7.223251 9.440844 5.109949 2.596487 8.197214 24 C 6.396251 8.574149 4.265954 3.520679 7.374907 25 C 5.558277 7.766692 2.881776 4.846392 6.672243 26 C 4.080519 4.441459 4.469137 11.424505 4.723105 27 C 4.466871 4.558688 5.236663 11.610018 4.861936 28 C 5.563351 5.155988 6.586999 12.932032 5.727945 29 C 6.257433 5.624821 7.257840 14.016879 6.406834 30 C 5.989103 5.525811 6.730797 13.874681 6.301807 31 C 4.968977 4.954466 5.400646 12.644231 5.509647 32 H 2.103000 2.154274 6.371541 9.686159 1.081314 33 H 3.244219 2.148863 6.213850 12.346273 3.152556 34 H 3.210791 5.004720 1.986284 8.218335 4.351265 35 H 5.111757 6.183424 3.329554 10.981346 6.180686 36 H 6.908270 8.954563 3.356258 7.733315 8.208980 37 H 6.928601 9.146768 4.086353 5.645390 8.128178 38 H 8.122655 10.360741 5.852421 3.497537 9.156241 39 H 6.656377 8.721045 4.904417 3.503345 7.515896 40 H 5.145849 7.250964 2.533211 5.659461 6.239335 41 H 4.251501 4.606713 4.988627 10.813487 4.654200 42 H 7.207329 6.355393 8.330702 15.021195 7.237093 43 H 6.782121 6.197094 7.485128 14.780138 7.068968 44 H 3.273136 3.975255 4.118979 11.038853 4.132413 45 H 2.522398 4.194073 2.789601 9.283459 3.753056 46 H 5.673485 7.018672 3.017726 9.684436 6.712209 47 H 6.667290 7.980966 3.476106 10.564244 7.786048 48 H 6.133163 7.020717 4.200642 11.371662 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540868 0.000000 13 C 3.418571 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951347 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991070 2.543414 1.510668 2.493626 17 C 7.254930 4.823455 4.855114 3.934632 4.696363 18 C 6.718144 4.423979 4.312081 3.690434 4.371060 19 C 10.433293 9.027501 8.989578 8.955983 9.299791 20 C 7.433061 5.408143 5.328585 4.955666 5.504154 21 C 8.425430 6.458105 6.579439 6.173539 6.798246 22 C 9.306972 7.541200 7.649279 7.374004 7.915754 23 C 9.311603 7.734105 7.686164 7.575601 7.967812 24 C 8.420810 6.881120 6.647439 6.624489 6.901412 25 C 7.441577 5.678245 5.388404 5.259424 5.589252 26 C 3.364806 2.532581 1.531945 2.554410 3.019781 27 C 3.784063 3.604162 2.546068 3.643364 3.689484 28 C 4.458892 4.746918 3.822838 4.791907 4.682630 29 C 4.776387 5.107342 4.368057 5.147566 5.122193 30 C 4.445234 4.415673 3.863185 4.443328 4.661444 31 C 3.744036 3.127931 2.571978 3.143923 3.638360 32 H 3.136651 4.472326 5.250302 6.661625 7.680116 33 H 1.080648 2.879001 3.623998 4.927408 5.982482 34 H 4.375374 2.659055 1.936331 2.515581 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159124 36 H 8.170803 5.780844 5.913461 4.970433 5.694641 37 H 8.667130 6.611188 6.870511 6.340317 7.075931 38 H 10.143764 8.403562 8.611574 8.305460 8.894176 39 H 8.668034 7.334364 6.985470 7.098304 7.241999 40 H 6.890782 5.185338 4.668265 4.633684 4.818398 41 H 4.055836 3.844763 2.739523 3.886241 3.844989 42 H 5.608289 6.155004 5.451534 6.198044 6.085298 43 H 5.091661 5.093240 4.709894 5.114822 5.371072 44 H 2.739770 1.090947 2.193349 2.835295 4.252627 45 H 3.310701 1.090376 2.185327 2.738564 4.194624 46 H 6.125474 4.248178 2.801701 2.176911 1.091941 47 H 6.902662 4.736642 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418351 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559780 4.956400 3.775212 2.460547 2.430696 25 C 4.173066 3.773804 2.494987 3.730100 1.405449 26 C 3.890434 6.287830 5.804096 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616819 7.437383 28 C 6.159846 8.580126 7.965837 11.958638 8.819357 29 C 6.608837 9.034210 8.607774 13.003764 9.612100 30 C 5.899039 8.255402 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654456 11.560787 7.815834 32 H 6.780815 7.950778 7.069195 8.926745 7.162818 33 H 5.780849 7.680967 7.276052 11.353316 8.137268 34 H 2.485434 4.252780 3.237795 7.157097 3.841390 35 H 2.122516 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592432 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895069 4.644125 2.681476 3.413329 40 H 3.792066 4.044324 2.694677 4.602900 2.153734 41 H 4.927843 7.195623 6.344000 9.863526 6.983111 42 H 7.672587 10.099950 9.683770 14.023411 10.682538 43 H 6.539272 8.807995 8.705349 13.698376 9.919277 44 H 3.410178 5.181320 5.050041 9.943577 6.173935 45 H 2.567805 3.955800 3.572814 8.190456 4.524248 46 H 2.783940 4.832004 4.223905 8.619797 5.121532 47 H 2.697448 4.495987 4.405978 9.453947 5.592538 48 H 3.447733 5.727870 5.428662 10.285117 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404661 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142003 9.101594 7.987355 6.771606 27 C 8.774015 9.688329 9.449446 8.222694 7.131430 28 C 10.159085 11.075128 10.813850 9.566028 8.497331 29 C 10.915117 11.930722 11.796364 10.603393 9.453524 30 C 10.387395 11.501936 11.529855 10.431272 9.193647 31 C 9.028374 10.165278 10.252452 9.204973 7.937021 32 H 7.938352 8.391033 8.127036 7.361460 6.849420 33 H 9.157597 10.122431 10.182593 9.273802 8.215901 34 H 5.172939 6.063252 5.905450 4.779627 3.592973 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296853 4.298055 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337311 9.137320 8.767007 7.488620 6.498575 42 H 11.992398 12.997592 12.835127 11.621891 10.493147 43 H 11.109826 12.276660 12.388311 11.336087 10.065761 44 H 7.146561 8.307522 8.621106 7.834742 6.594464 45 H 5.473199 6.577720 6.878108 6.149082 4.953504 46 H 6.481381 7.470029 7.351232 6.188881 4.957342 47 H 6.793151 7.950043 8.107825 7.138513 5.825425 48 H 7.863647 8.969544 8.974818 7.858575 6.573480 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387906 32 H 5.695005 5.700486 6.543096 7.310883 7.307587 33 H 3.205138 3.710047 4.129500 4.144623 3.687540 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015081 5.072910 4.118233 36 H 7.340620 8.363487 9.649605 10.072368 9.248648 37 H 8.396500 9.214702 10.585680 11.227970 10.576531 38 H 10.120408 10.712139 12.100981 12.926900 12.451896 39 H 8.209354 8.261271 9.552626 10.682830 10.651725 40 H 5.951053 6.195065 7.539107 8.544909 8.377114 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934564 4.992177 4.056881 45 H 3.475380 4.511647 5.737631 6.158223 5.447181 46 H 3.341998 3.676960 4.758492 5.463679 5.244398 47 H 4.030002 4.752152 5.665609 5.987754 5.432168 48 H 2.689444 3.218056 3.955655 4.264399 3.874450 31 32 33 34 35 31 C 0.000000 32 H 6.549401 0.000000 33 H 3.183091 4.166570 0.000000 34 H 4.455278 4.979719 4.961905 0.000000 35 H 2.846175 7.155529 4.847283 3.513665 0.000000 36 H 7.888085 8.749658 8.602514 5.293120 5.219491 37 H 9.195785 8.392571 9.335731 5.703174 6.840462 38 H 11.099722 9.145276 10.963220 7.086640 8.968265 39 H 9.500702 7.415747 9.544604 5.056602 8.104649 40 H 7.178607 6.485271 7.626031 2.803213 5.647007 41 H 3.373145 5.351866 4.248953 3.186942 4.539035 42 H 3.394509 8.099649 4.909404 6.954750 6.079984 43 H 2.137961 8.095420 4.197411 6.579615 4.587573 44 H 2.812130 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803071 2.562379 3.026305 46 H 4.265847 7.454650 6.306958 2.704964 3.066289 47 H 4.452012 8.630051 6.905442 3.936659 2.520437 48 H 3.088765 7.944637 5.814938 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474678 0.000000 41 H 8.272160 8.888358 10.182873 7.425058 5.517136 42 H 11.133994 12.310646 13.999008 11.660854 9.564574 43 H 9.751559 11.215508 13.195085 11.609435 9.291599 44 H 6.072710 7.160227 9.117130 8.345329 6.146119 45 H 4.861464 5.575368 7.397946 6.716000 4.633440 46 H 5.842511 6.916772 8.495006 6.412979 4.078755 47 H 5.386093 6.980181 8.878911 7.556180 5.170492 48 H 6.722400 8.141752 9.957940 8.124287 5.738342 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482318 5.991990 4.533802 0.000000 45 H 4.593192 7.216977 6.092724 1.772223 0.000000 46 H 3.522751 6.417647 6.076408 4.789375 4.427702 47 H 4.924067 6.901326 6.009212 4.939636 4.838583 48 H 3.582366 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3452897781 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3689 3688. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3689 3688. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000315 -0.000000391 2 9 0.000000214 0.000000210 0.000000033 3 9 0.000000552 0.000000799 0.000000273 4 8 0.000000107 0.000000178 0.000000056 5 7 -0.000000105 0.000000157 0.000000416 6 7 -0.000000094 0.000000045 0.000000499 7 7 -0.000000097 0.000000322 0.000000706 8 7 -0.000000055 -0.000000162 -0.000000187 9 7 -0.000000456 -0.000000658 -0.000000244 10 6 -0.000000272 -0.000000022 0.000000762 11 6 -0.000000069 0.000000120 0.000000580 12 6 -0.000000082 -0.000000022 0.000000193 13 6 0.000000162 0.000000207 0.000000053 14 6 0.000000094 0.000000056 -0.000000176 15 6 0.000000266 0.000000190 -0.000000353 16 6 0.000000002 -0.000000186 -0.000000255 17 6 -0.000000182 -0.000000472 -0.000000370 18 6 -0.000000136 -0.000000360 -0.000000368 19 6 -0.000000231 -0.000000719 -0.000000103 20 6 -0.000000249 -0.000000422 -0.000000225 21 6 -0.000000375 -0.000000595 -0.000000406 22 6 -0.000000525 -0.000000627 -0.000000281 23 6 -0.000000373 -0.000000533 -0.000000243 24 6 -0.000000182 -0.000000344 -0.000000368 25 6 -0.000000187 -0.000000271 -0.000000279 26 6 0.000000244 0.000000334 0.000000097 27 6 0.000000309 0.000000485 0.000000182 28 6 0.000000352 0.000000670 0.000000323 29 6 0.000000456 0.000000708 0.000000214 30 6 0.000000345 0.000000542 0.000000186 31 6 0.000000159 0.000000376 0.000000198 32 1 -0.000000226 0.000000108 0.000000782 33 1 0.000000002 0.000000291 0.000000571 34 1 0.000000015 0.000000050 -0.000000002 35 1 0.000000111 0.000000047 -0.000000203 36 1 -0.000000256 -0.000000595 -0.000000495 37 1 -0.000000384 -0.000000724 -0.000000363 38 1 -0.000000497 -0.000000835 -0.000000302 39 1 -0.000000104 -0.000000283 -0.000000176 40 1 -0.000000034 -0.000000159 -0.000000186 41 1 0.000000284 0.000000488 0.000000183 42 1 0.000000524 0.000000836 0.000000305 43 1 0.000000358 0.000000562 0.000000185 44 1 -0.000000059 0.000000026 0.000000214 45 1 -0.000000142 -0.000000115 0.000000126 46 1 0.000000271 0.000000204 -0.000000340 47 1 0.000000287 0.000000109 -0.000000519 48 1 0.000000356 0.000000301 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 RMS 0.000000354 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 0.000000190 RMS 0.000000025 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 23 DE= 1.00D-10 DEPred=-1.46D-12 R=-6.89D+01 Trust test=-6.89D+01 RLast= 7.14D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= -1 0 0 Eigenvalues --- 0.00190 0.00227 0.00260 0.00349 0.00536 Eigenvalues --- 0.00780 0.00911 0.01353 0.01499 0.01567 Eigenvalues --- 0.01739 0.01825 0.01877 0.01999 0.02020 Eigenvalues --- 0.02083 0.02093 0.02116 0.02128 0.02133 Eigenvalues --- 0.02141 0.02161 0.02166 0.02174 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02243 0.02296 Eigenvalues --- 0.02421 0.02430 0.03018 0.03358 0.04234 Eigenvalues --- 0.04529 0.04755 0.05083 0.05274 0.05519 Eigenvalues --- 0.05560 0.05826 0.06373 0.06741 0.06976 Eigenvalues --- 0.07553 0.08039 0.08292 0.09764 0.12508 Eigenvalues --- 0.14926 0.15638 0.15806 0.15904 0.15986 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16021 0.16053 0.16197 0.17053 0.18030 Eigenvalues --- 0.19173 0.19442 0.20737 0.21598 0.22143 Eigenvalues --- 0.22223 0.22573 0.22905 0.23035 0.23532 Eigenvalues --- 0.23873 0.24599 0.24662 0.24812 0.24993 Eigenvalues --- 0.25013 0.25147 0.25402 0.25796 0.26570 Eigenvalues --- 0.26986 0.28088 0.28699 0.29146 0.30368 Eigenvalues --- 0.31858 0.32544 0.34020 0.34313 0.34384 Eigenvalues --- 0.34496 0.34761 0.34877 0.35197 0.35344 Eigenvalues --- 0.35384 0.35403 0.35444 0.35481 0.35538 Eigenvalues --- 0.35707 0.35849 0.35990 0.36294 0.37035 Eigenvalues --- 0.37346 0.38140 0.40827 0.41967 0.42247 Eigenvalues --- 0.43250 0.44383 0.44857 0.45042 0.45666 Eigenvalues --- 0.45973 0.46486 0.46735 0.47068 0.47383 Eigenvalues --- 0.47562 0.48678 0.48711 0.49587 0.50584 Eigenvalues --- 0.51492 0.52065 0.53163 0.57584 0.59241 Eigenvalues --- 0.63389 0.71998 1.25579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.70743728D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.66488 0.28823 0.39344 -0.35291 0.00636 Iteration 1 RMS(Cart)= 0.00000111 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57270 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 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-3.13873 D108 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D111 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.647348D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.970915 6.694515 2 9 0 -2.023059 10.808019 2.783108 3 9 0 2.362350 9.383767 -0.107227 4 8 0 1.105287 8.436467 4.439448 5 7 0 1.124118 11.225612 5.093231 6 7 0 2.124801 10.947024 5.973275 7 7 0 2.720558 12.658941 4.604116 8 7 0 -0.484814 7.370869 6.500835 9 7 0 3.755641 4.180395 12.021378 10 6 0 3.051650 11.831508 5.636276 11 6 0 1.503606 12.245079 4.289270 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343754 8.329524 4.369103 15 6 0 -1.356234 7.094813 3.443929 16 6 0 -1.464390 7.883031 5.807229 17 6 0 -2.188525 7.268780 8.062680 18 6 0 -0.866313 7.021671 7.786831 19 6 0 2.976345 4.665585 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350358 10.086815 22 6 0 0.810883 5.773181 10.941666 23 6 0 2.014627 5.261169 10.426842 24 6 0 2.269656 5.340022 9.047778 25 6 0 1.332006 5.916573 8.200488 26 6 0 0.062923 9.653864 2.698059 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294731 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997292 11.886350 6.157804 33 1 0 0.870313 12.647112 3.511382 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208371 8.955070 4.133222 36 1 0 -2.739068 7.061353 8.968021 37 1 0 -1.030471 6.761606 10.504500 38 1 0 0.616584 5.722760 12.007330 39 1 0 3.198416 4.947300 8.648726 40 1 0 1.527867 5.969999 7.136314 41 1 0 1.964442 8.704846 2.364647 42 1 0 0.407383 10.829129 -1.025454 43 1 0 -1.620484 11.472748 0.343564 44 1 0 -0.930447 11.099825 4.809002 45 1 0 -0.255203 10.125693 6.126533 46 1 0 -0.467310 6.484526 3.616262 47 1 0 -2.242673 6.484408 3.635974 48 1 0 -1.371329 7.399064 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260782 4.811428 0.000000 5 N 5.474428 3.926292 5.654235 2.864807 0.000000 6 N 5.949547 5.234618 6.282731 3.113668 1.361417 7 N 7.668105 5.407761 5.749072 4.523881 2.200519 8 N 2.569887 5.291662 7.471585 2.813048 4.407840 9 N 9.384057 12.753995 13.270998 9.089785 10.225421 10 C 7.235911 5.911071 6.281273 4.092313 2.092220 11 C 6.642432 4.095245 5.315424 3.832328 1.352655 12 C 4.117434 3.027813 5.856087 2.438199 1.451765 13 C 4.065937 2.894334 4.901455 1.411088 2.518954 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736039 3.830045 5.628311 2.974925 5.092725 16 C 1.755112 4.244170 7.202565 2.963167 4.287542 17 C 1.727780 6.358260 9.588066 5.033935 5.953802 18 C 2.558443 6.380575 8.849854 4.134469 5.374982 19 C 8.223388 11.634643 12.365365 8.054274 9.223039 20 C 4.002981 7.671600 9.559816 4.815365 6.088527 21 C 4.722789 8.766147 10.921110 6.143311 7.088446 22 C 6.099995 9.997144 11.726953 7.032682 8.001958 23 C 6.795649 10.271179 11.317391 6.838005 8.050776 24 C 6.322810 9.358017 10.008725 5.672781 7.182679 25 C 5.004846 8.033101 9.060970 4.532846 6.155012 26 C 5.295276 2.385504 3.637299 2.366646 3.055057 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628991 4.091827 1.350080 4.047296 4.726270 29 C 7.868274 3.629865 2.358718 4.963171 5.204188 30 C 6.946327 2.353156 3.619448 4.813408 4.763647 31 C 5.626711 1.365382 4.076799 3.697571 3.726158 32 H 8.015459 6.985413 6.941655 4.818520 3.134489 33 H 6.840646 3.504889 5.096069 4.318107 2.141804 34 H 4.178548 4.805627 5.760631 0.976480 3.211654 35 H 2.849257 2.300124 6.249534 3.367945 4.145174 36 H 2.460151 7.266590 10.666687 6.097375 6.875992 37 H 4.445681 8.773744 11.445336 6.644658 7.338354 38 H 6.796171 10.858814 12.775491 8.054556 8.851200 39 H 7.147478 9.798841 9.851292 5.854357 7.507427 40 H 4.948234 7.413900 8.051029 3.679012 5.653201 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900314 4.518034 2.598867 6.006417 6.173265 43 H 7.378024 2.560333 4.519959 5.781444 5.491197 44 H 4.186901 2.320172 6.160899 3.372574 2.077942 45 H 3.516991 3.843094 6.801603 2.747848 2.044520 46 H 4.240197 4.669807 5.502449 2.638327 5.214593 47 H 3.478846 4.412395 6.604852 3.957896 5.994823 48 H 4.624839 3.492339 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458396 6.468048 0.000000 9 N 9.220979 11.312511 7.657479 0.000000 10 C 1.324737 1.363679 5.757719 9.990228 0.000000 11 C 2.215108 1.323397 5.709882 11.397205 2.093300 12 C 2.445107 3.618727 3.405440 10.106694 3.485947 13 C 3.325776 4.451271 3.005511 10.075029 4.324999 14 C 4.632014 5.942871 2.490197 10.088430 5.761006 15 C 5.775355 6.994697 3.190650 10.401813 6.831698 16 C 4.722067 6.463017 1.304978 8.920419 6.001192 17 C 6.041512 8.069361 2.313528 7.780907 7.359711 18 C 5.257770 7.400955 1.386098 6.882346 6.565809 19 C 8.283757 10.434355 6.510665 1.163759 9.137999 20 C 5.647984 7.899357 2.472340 5.408501 6.870467 21 C 6.563482 8.826881 3.746396 4.842925 7.739185 22 C 7.292458 9.551183 4.894121 3.517719 8.358919 23 C 7.223250 9.440842 5.109948 2.596487 8.197212 24 C 6.396251 8.574148 4.265954 3.520679 7.374907 25 C 5.558277 7.766691 2.881776 4.846392 6.672242 26 C 4.080520 4.441459 4.469137 11.424505 4.723107 27 C 4.466873 4.558688 5.236663 11.610018 4.861938 28 C 5.563353 5.155988 6.586999 12.932032 5.727947 29 C 6.257435 5.624822 7.257840 14.016878 6.406836 30 C 5.989105 5.525813 6.730797 13.874681 6.301809 31 C 4.968978 4.954468 5.400646 12.644231 5.509648 32 H 2.103000 2.154274 6.371539 9.686157 1.081314 33 H 3.244219 2.148863 6.213850 12.346272 3.152556 34 H 3.210791 5.004719 1.986284 8.218336 4.351265 35 H 5.111757 6.183425 3.329554 10.981346 6.180687 36 H 6.908268 8.954561 3.356258 7.733314 8.208978 37 H 6.928598 9.146765 4.086353 5.645391 8.128174 38 H 8.122652 10.360738 5.852421 3.497538 9.156237 39 H 6.656378 8.721044 4.904417 3.503345 7.515897 40 H 5.145850 7.250964 2.533211 5.659461 6.239336 41 H 4.251502 4.606712 4.988627 10.813487 4.654201 42 H 7.207331 6.355395 8.330702 15.021195 7.237095 43 H 6.782123 6.197096 7.485128 14.780138 7.068970 44 H 3.273136 3.975255 4.118980 11.038854 4.132413 45 H 2.522398 4.194073 2.789601 9.283460 3.753056 46 H 5.673485 7.018672 3.017726 9.684436 6.712209 47 H 6.667290 7.980966 3.476106 10.564244 7.786048 48 H 6.133164 7.020717 4.200642 11.371662 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540869 0.000000 13 C 3.418570 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951347 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991070 2.543414 1.510668 2.493626 17 C 7.254930 4.823455 4.855114 3.934632 4.696364 18 C 6.718143 4.423979 4.312081 3.690434 4.371060 19 C 10.433292 9.027502 8.989579 8.955983 9.299791 20 C 7.433060 5.408143 5.328585 4.955665 5.504154 21 C 8.425429 6.458105 6.579439 6.173539 6.798246 22 C 9.306971 7.541200 7.649278 7.374004 7.915754 23 C 9.311602 7.734106 7.686164 7.575601 7.967811 24 C 8.420810 6.881121 6.647439 6.624489 6.901412 25 C 7.441577 5.678246 5.388404 5.259424 5.589252 26 C 3.364806 2.532581 1.531945 2.554410 3.019780 27 C 3.784062 3.604162 2.546068 3.643364 3.689484 28 C 4.458891 4.746918 3.822838 4.791907 4.682630 29 C 4.776387 5.107341 4.368057 5.147566 5.122193 30 C 4.445235 4.415673 3.863185 4.443328 4.661444 31 C 3.744037 3.127931 2.571978 3.143923 3.638359 32 H 3.136651 4.472327 5.250302 6.661625 7.680116 33 H 1.080648 2.879002 3.623998 4.927408 5.982481 34 H 4.375373 2.659055 1.936331 2.515580 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159124 36 H 8.170803 5.780844 5.913460 4.970434 5.694641 37 H 8.667128 6.611187 6.870510 6.340317 7.075932 38 H 10.143762 8.403561 8.611574 8.305460 8.894176 39 H 8.668034 7.334366 6.985471 7.098304 7.241999 40 H 6.890782 5.185340 4.668265 4.633684 4.818397 41 H 4.055834 3.844763 2.739523 3.886241 3.844989 42 H 5.608289 6.155004 5.451534 6.198044 6.085298 43 H 5.091663 5.093240 4.709894 5.114822 5.371072 44 H 2.739771 1.090947 2.193349 2.835296 4.252627 45 H 3.310701 1.090376 2.185327 2.738563 4.194623 46 H 6.125473 4.248178 2.801701 2.176911 1.091941 47 H 6.902662 4.736642 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418350 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559780 4.956400 3.775212 2.460547 2.430696 25 C 4.173066 3.773803 2.494987 3.730100 1.405449 26 C 3.890434 6.287830 5.804096 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616819 7.437383 28 C 6.159846 8.580126 7.965836 11.958638 8.819357 29 C 6.608837 9.034210 8.607774 13.003764 9.612100 30 C 5.899039 8.255402 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654455 11.560787 7.815834 32 H 6.780814 7.950776 7.069193 8.926742 7.162816 33 H 5.780850 7.680967 7.276052 11.353315 8.137267 34 H 2.485433 4.252780 3.237795 7.157097 3.841390 35 H 2.122516 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592433 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895069 4.644125 2.681476 3.413329 40 H 3.792065 4.044323 2.694677 4.602901 2.153734 41 H 4.927843 7.195623 6.344000 9.863526 6.983111 42 H 7.672587 10.099950 9.683770 14.023411 10.682538 43 H 6.539272 8.807995 8.705349 13.698376 9.919277 44 H 3.410178 5.181321 5.050042 9.943578 6.173936 45 H 2.567805 3.955800 3.572814 8.190457 4.524249 46 H 2.783940 4.832005 4.223905 8.619797 5.121532 47 H 2.697448 4.495988 4.405978 9.453946 5.592538 48 H 3.447733 5.727870 5.428662 10.285116 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142002 9.101594 7.987355 6.771606 27 C 8.774014 9.688329 9.449445 8.222694 7.131430 28 C 10.159084 11.075127 10.813849 9.566028 8.497331 29 C 10.915116 11.930721 11.796364 10.603393 9.453524 30 C 10.387395 11.501936 11.529855 10.431272 9.193647 31 C 9.028373 10.165278 10.252452 9.204973 7.937021 32 H 7.938348 8.391030 8.127033 7.361460 6.849420 33 H 9.157597 10.122430 10.182593 9.273802 8.215901 34 H 5.172938 6.063252 5.905450 4.779627 3.592973 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296853 4.298054 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337310 9.137320 8.767007 7.488620 6.498575 42 H 11.992398 12.997591 12.835127 11.621891 10.493147 43 H 11.109826 12.276660 12.388311 11.336087 10.065761 44 H 7.146561 8.307523 8.621107 7.834744 6.594465 45 H 5.473198 6.577720 6.878109 6.149084 4.953505 46 H 6.481381 7.470028 7.351232 6.188880 4.957341 47 H 6.793152 7.950043 8.107824 7.138513 5.825424 48 H 7.863647 8.969544 8.974818 7.858574 6.573479 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387906 32 H 5.695006 5.700488 6.543099 7.310886 7.307589 33 H 3.205137 3.710045 4.129498 4.144622 3.687540 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015081 5.072910 4.118233 36 H 7.340620 8.363487 9.649605 10.072368 9.248648 37 H 8.396499 9.214701 10.585680 11.227970 10.576531 38 H 10.120408 10.712138 12.100980 12.926899 12.451895 39 H 8.209354 8.261271 9.552626 10.682830 10.651726 40 H 5.951053 6.195066 7.539107 8.544910 8.377115 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934564 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676960 4.758492 5.463678 5.244398 47 H 4.030002 4.752152 5.665609 5.987754 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183092 4.166570 0.000000 34 H 4.455278 4.979718 4.961904 0.000000 35 H 2.846175 7.155529 4.847284 3.513665 0.000000 36 H 7.888084 8.749655 8.602514 5.293120 5.219491 37 H 9.195785 8.392566 9.335730 5.703173 6.840462 38 H 11.099721 9.145271 10.963219 7.086639 8.968265 39 H 9.500702 7.415747 9.544604 5.056603 8.104649 40 H 7.178607 6.485272 7.626031 2.803214 5.647007 41 H 3.373145 5.351868 4.248950 3.186942 4.539035 42 H 3.394509 8.099652 4.909403 6.954750 6.079984 43 H 2.137961 8.095423 4.197412 6.579614 4.587573 44 H 2.812129 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803072 2.562380 3.026304 46 H 4.265847 7.454650 6.306957 2.704964 3.066289 47 H 4.452012 8.630051 6.905442 3.936659 2.520437 48 H 3.088764 7.944638 5.814937 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474679 0.000000 41 H 8.272159 8.888357 10.182872 7.425058 5.517136 42 H 11.133994 12.310646 13.999008 11.660854 9.564575 43 H 9.751559 11.215507 13.195085 11.609435 9.291600 44 H 6.072710 7.160227 9.117130 8.345331 6.146121 45 H 4.861463 5.575367 7.397946 6.716002 4.633442 46 H 5.842511 6.916773 8.495006 6.412979 4.078754 47 H 5.386094 6.980181 8.878911 7.556179 5.170491 48 H 6.722400 8.141752 9.957940 8.124286 5.738341 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482318 5.991989 4.533801 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522751 6.417647 6.076408 4.789375 4.427702 47 H 4.924067 6.901326 6.009211 4.939636 4.838583 48 H 3.582366 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3453050631 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3674 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3609 1037. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 1 cycles NFock= 1 Conv=0.78D-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 -0.000000144 -0.000000325 -0.000000347 2 9 -0.000000015 0.000000294 0.000000154 3 9 0.000000448 0.000000821 0.000000347 4 8 0.000000117 0.000000189 0.000000017 5 7 -0.000000071 -0.000000037 0.000000566 6 7 -0.000000324 0.000000020 0.000000300 7 7 0.000000060 0.000000324 0.000000778 8 7 0.000000094 -0.000000225 -0.000000092 9 7 -0.000000448 -0.000000658 -0.000000230 10 6 -0.000000234 0.000000113 0.000000609 11 6 -0.000000148 0.000000080 0.000000766 12 6 0.000000117 0.000000091 0.000000212 13 6 0.000000094 0.000000235 0.000000032 14 6 0.000000164 0.000000050 -0.000000281 15 6 0.000000259 0.000000190 -0.000000354 16 6 -0.000000089 -0.000000126 -0.000000276 17 6 -0.000000228 -0.000000453 -0.000000420 18 6 -0.000000190 -0.000000325 -0.000000408 19 6 -0.000000609 -0.000000485 -0.000000446 20 6 -0.000000212 -0.000000413 -0.000000375 21 6 -0.000000345 -0.000000665 -0.000000188 22 6 -0.000000112 -0.000000842 -0.000000346 23 6 -0.000000316 -0.000000559 -0.000000239 24 6 -0.000000241 -0.000000357 0.000000044 25 6 0.000000011 -0.000000357 -0.000000217 26 6 0.000000163 0.000000334 0.000000175 27 6 0.000000291 0.000000501 0.000000141 28 6 0.000000388 0.000000710 0.000000179 29 6 0.000000439 0.000000675 0.000000324 30 6 0.000000392 0.000000535 0.000000168 31 6 0.000000498 0.000000294 -0.000000066 32 1 -0.000000210 0.000000091 0.000000782 33 1 -0.000000060 0.000000342 0.000000514 34 1 0.000000010 0.000000012 0.000000052 35 1 0.000000086 0.000000053 -0.000000186 36 1 -0.000000263 -0.000000600 -0.000000492 37 1 -0.000000456 -0.000000699 -0.000000360 38 1 -0.000000533 -0.000000816 -0.000000401 39 1 -0.000000200 -0.000000224 -0.000000174 40 1 -0.000000054 -0.000000137 -0.000000207 41 1 0.000000304 0.000000464 0.000000195 42 1 0.000000519 0.000000826 0.000000336 43 1 0.000000364 0.000000559 0.000000197 44 1 -0.000000079 0.000000023 0.000000228 45 1 -0.000000156 -0.000000125 0.000000140 46 1 0.000000287 0.000000190 -0.000000335 47 1 0.000000272 0.000000105 -0.000000511 48 1 0.000000356 0.000000308 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000842 RMS 0.000000361 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 0.000000359 RMS 0.000000061 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 Trust test= 0.00D+00 RLast= 4.14D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 -1 0 0 Eigenvalues --- 0.00183 0.00227 0.00265 0.00568 0.00811 Eigenvalues --- 0.00835 0.01215 0.01471 0.01549 0.01601 Eigenvalues --- 0.01743 0.01842 0.02004 0.02019 0.02081 Eigenvalues --- 0.02089 0.02098 0.02117 0.02134 0.02140 Eigenvalues --- 0.02156 0.02161 0.02164 0.02188 0.02194 Eigenvalues --- 0.02216 0.02226 0.02246 0.02315 0.02415 Eigenvalues --- 0.02433 0.02894 0.03007 0.03417 0.04230 Eigenvalues --- 0.04549 0.04928 0.05071 0.05498 0.05521 Eigenvalues --- 0.05675 0.06008 0.06376 0.06841 0.07051 Eigenvalues --- 0.07936 0.08006 0.08239 0.09779 0.13159 Eigenvalues --- 0.13932 0.15601 0.15797 0.15858 0.15989 Eigenvalues --- 0.15994 0.16001 0.16005 0.16009 0.16017 Eigenvalues --- 0.16032 0.16167 0.16199 0.17121 0.18119 Eigenvalues --- 0.19107 0.19456 0.20967 0.21272 0.22087 Eigenvalues --- 0.22240 0.22701 0.22943 0.23214 0.23699 Eigenvalues --- 0.24031 0.24629 0.24712 0.24951 0.25002 Eigenvalues --- 0.25041 0.25441 0.25653 0.26078 0.26196 Eigenvalues --- 0.26970 0.28016 0.28798 0.29505 0.29791 Eigenvalues --- 0.31413 0.32269 0.33843 0.34318 0.34411 Eigenvalues --- 0.34493 0.34787 0.34887 0.35212 0.35312 Eigenvalues --- 0.35391 0.35407 0.35462 0.35483 0.35518 Eigenvalues --- 0.35761 0.35866 0.35904 0.36131 0.36399 Eigenvalues --- 0.37257 0.38389 0.40784 0.41931 0.42620 Eigenvalues --- 0.43306 0.44436 0.44639 0.44839 0.45688 Eigenvalues --- 0.46303 0.46491 0.46783 0.46997 0.47441 Eigenvalues --- 0.48030 0.48785 0.49476 0.49972 0.51304 Eigenvalues --- 0.51358 0.52341 0.53247 0.57453 0.62344 Eigenvalues --- 0.63084 1.01791 1.25543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13976236D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17689 0.80279 0.24855 -0.03554 -0.19270 Iteration 1 RMS(Cart)= 0.00000124 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57271 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13851 D71 3.10373 0.00000 0.00000 0.00000 0.00000 3.10373 D72 -0.02299 0.00000 0.00000 0.00000 0.00000 -0.02299 D73 2.87531 0.00000 0.00000 0.00000 0.00000 2.87531 D74 -0.26957 0.00000 0.00000 0.00000 0.00000 -0.26957 D75 -0.28192 0.00000 0.00000 0.00000 0.00000 -0.28192 D76 2.85639 0.00000 0.00000 0.00000 0.00000 2.85639 D77 3.12738 0.00000 0.00000 0.00000 0.00000 3.12738 D78 -0.03363 0.00000 0.00000 0.00000 0.00000 -0.03363 D79 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D80 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D81 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D82 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D83 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D84 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D85 0.00613 0.00000 0.00000 0.00000 0.00000 0.00613 D86 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D87 -3.11628 0.00000 0.00000 0.00000 0.00000 -3.11628 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D90 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D92 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D93 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D94 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D95 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D98 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D99 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D100 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.12790 0.00000 0.00000 0.00000 0.00000 -3.12790 D102 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D103 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D106 3.12758 0.00000 0.00000 0.00000 0.00000 3.12758 D107 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D108 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D109 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D110 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D111 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D123 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.509633D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7551 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7278 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3654 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3501 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4111 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3614 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3527 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4518 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3247 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3234 -DE/DX = 0.0 ! ! R13 R(8,16) 1.305 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3861 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1638 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5634 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,14) 1.577 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5429 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0929 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0933 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0924 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3731 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.474 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4327 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4062 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4054 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3879 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0848 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4058 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0844 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4047 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3891 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0834 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3994 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3992 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3894 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3891 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3944 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3879 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.2734 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.9778 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4033 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6889 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8893 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3096 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3324 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6683 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3276 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5358 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.135 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6267 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9439 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4275 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.2681 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7857 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2048 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.1723 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5778 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6727 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.004 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1922 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9854 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3411 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8029 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4902 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.6203 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9038 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7818 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4914 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7966 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1467 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2451 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3665 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6746 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6805 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.571 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2398 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4231 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.361 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1969 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.672 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6379 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6735 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9589 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6055 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4303 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2588 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.0885 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6524 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9366 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1414 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9128 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9213 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3156 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.761 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0953 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2633 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6412 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9736 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7639 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2623 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.872 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2853 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8412 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.52 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6123 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8621 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0035 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6833 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3129 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6112 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8722 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5166 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1463 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.26 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5937 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1947 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5795 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2257 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2786 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4445 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2768 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9157 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1189 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0153 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4927 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3707 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2737 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.0239 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.6016 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.755 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0914 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6781 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1704 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7008 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5864 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.8832 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.7694 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.3587 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.5494 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.4932 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.3787 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.1879 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0135 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5697 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1115 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6598 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1645 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6747 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3987 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8437 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7024 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9136 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.6965 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.8334 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.7881 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.7982 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.065 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.3135 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.6856 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.4513 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.8298 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.1428 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.2405 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.5554 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8345 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.7822 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.422 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8728 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.7439 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.5397 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.936 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.953 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4149 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.696 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8986 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9905 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6265 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6969 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.5056 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.5635 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5069 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3044 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4368 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.4928 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3047 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.9685 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.7207 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4186 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.8922 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.986 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7032 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6755 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8231 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8306 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.317 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7433 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.445 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1527 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.659 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1856 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9268 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6287 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2589 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.358 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2017 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4585 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9817 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3514 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8094 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5496 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9084 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9461 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1044 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.485 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3566 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8868 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0472 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2718 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8886 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0141 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5714 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8247 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2674 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2156 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5886 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0551 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7491 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6948 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1974 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8362 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0559 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9618 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0202 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2353 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7826 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) 179.9998 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0501 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0178 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9679 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0182 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.96 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9676 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0906 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8746 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0194 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1823 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.970915 6.694515 2 9 0 -2.023059 10.808019 2.783108 3 9 0 2.362350 9.383767 -0.107227 4 8 0 1.105287 8.436467 4.439448 5 7 0 1.124118 11.225612 5.093231 6 7 0 2.124801 10.947024 5.973275 7 7 0 2.720558 12.658941 4.604116 8 7 0 -0.484814 7.370869 6.500835 9 7 0 3.755641 4.180395 12.021378 10 6 0 3.051650 11.831508 5.636276 11 6 0 1.503606 12.245079 4.289270 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343754 8.329524 4.369103 15 6 0 -1.356234 7.094813 3.443929 16 6 0 -1.464390 7.883031 5.807229 17 6 0 -2.188525 7.268780 8.062680 18 6 0 -0.866313 7.021671 7.786831 19 6 0 2.976345 4.665585 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350358 10.086815 22 6 0 0.810883 5.773181 10.941666 23 6 0 2.014627 5.261169 10.426842 24 6 0 2.269656 5.340022 9.047778 25 6 0 1.332006 5.916573 8.200488 26 6 0 0.062923 9.653864 2.698059 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294731 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997292 11.886350 6.157804 33 1 0 0.870313 12.647112 3.511382 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208371 8.955070 4.133222 36 1 0 -2.739068 7.061353 8.968021 37 1 0 -1.030471 6.761606 10.504500 38 1 0 0.616584 5.722760 12.007330 39 1 0 3.198416 4.947300 8.648726 40 1 0 1.527867 5.969999 7.136314 41 1 0 1.964442 8.704846 2.364647 42 1 0 0.407383 10.829129 -1.025454 43 1 0 -1.620484 11.472748 0.343564 44 1 0 -0.930447 11.099825 4.809002 45 1 0 -0.255203 10.125693 6.126533 46 1 0 -0.467310 6.484526 3.616262 47 1 0 -2.242673 6.484408 3.635974 48 1 0 -1.371329 7.399064 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260782 4.811428 0.000000 5 N 5.474428 3.926292 5.654235 2.864807 0.000000 6 N 5.949547 5.234618 6.282731 3.113668 1.361417 7 N 7.668105 5.407761 5.749072 4.523881 2.200519 8 N 2.569887 5.291662 7.471585 2.813048 4.407840 9 N 9.384057 12.753995 13.270998 9.089785 10.225421 10 C 7.235911 5.911071 6.281273 4.092313 2.092220 11 C 6.642432 4.095245 5.315424 3.832328 1.352655 12 C 4.117434 3.027813 5.856087 2.438199 1.451765 13 C 4.065937 2.894334 4.901455 1.411088 2.518954 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736039 3.830045 5.628311 2.974925 5.092725 16 C 1.755112 4.244170 7.202565 2.963167 4.287542 17 C 1.727780 6.358260 9.588066 5.033935 5.953802 18 C 2.558443 6.380575 8.849854 4.134469 5.374982 19 C 8.223388 11.634643 12.365365 8.054274 9.223039 20 C 4.002981 7.671600 9.559816 4.815365 6.088527 21 C 4.722789 8.766147 10.921110 6.143311 7.088446 22 C 6.099995 9.997144 11.726953 7.032682 8.001958 23 C 6.795649 10.271179 11.317391 6.838005 8.050776 24 C 6.322810 9.358017 10.008725 5.672781 7.182679 25 C 5.004846 8.033101 9.060970 4.532846 6.155012 26 C 5.295276 2.385504 3.637299 2.366646 3.055057 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628991 4.091827 1.350080 4.047296 4.726270 29 C 7.868274 3.629865 2.358718 4.963171 5.204188 30 C 6.946327 2.353156 3.619448 4.813408 4.763647 31 C 5.626711 1.365382 4.076799 3.697571 3.726158 32 H 8.015459 6.985413 6.941655 4.818520 3.134489 33 H 6.840646 3.504889 5.096069 4.318107 2.141804 34 H 4.178548 4.805627 5.760631 0.976480 3.211654 35 H 2.849257 2.300124 6.249534 3.367945 4.145174 36 H 2.460151 7.266590 10.666687 6.097375 6.875992 37 H 4.445681 8.773744 11.445336 6.644658 7.338354 38 H 6.796171 10.858814 12.775491 8.054556 8.851200 39 H 7.147478 9.798841 9.851292 5.854357 7.507427 40 H 4.948234 7.413900 8.051029 3.679012 5.653201 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900314 4.518034 2.598867 6.006417 6.173265 43 H 7.378024 2.560333 4.519959 5.781444 5.491197 44 H 4.186901 2.320172 6.160899 3.372574 2.077942 45 H 3.516991 3.843094 6.801603 2.747848 2.044520 46 H 4.240197 4.669807 5.502449 2.638327 5.214593 47 H 3.478846 4.412395 6.604852 3.957896 5.994823 48 H 4.624839 3.492339 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458396 6.468048 0.000000 9 N 9.220979 11.312511 7.657479 0.000000 10 C 1.324737 1.363679 5.757719 9.990228 0.000000 11 C 2.215108 1.323397 5.709882 11.397205 2.093300 12 C 2.445107 3.618727 3.405440 10.106694 3.485947 13 C 3.325776 4.451271 3.005511 10.075029 4.324999 14 C 4.632014 5.942871 2.490197 10.088430 5.761006 15 C 5.775355 6.994697 3.190650 10.401813 6.831698 16 C 4.722067 6.463017 1.304978 8.920419 6.001192 17 C 6.041512 8.069361 2.313528 7.780907 7.359711 18 C 5.257770 7.400955 1.386098 6.882346 6.565809 19 C 8.283757 10.434355 6.510665 1.163759 9.137999 20 C 5.647984 7.899357 2.472340 5.408501 6.870467 21 C 6.563482 8.826881 3.746396 4.842925 7.739185 22 C 7.292458 9.551183 4.894121 3.517719 8.358919 23 C 7.223250 9.440842 5.109948 2.596487 8.197212 24 C 6.396251 8.574148 4.265954 3.520679 7.374907 25 C 5.558277 7.766691 2.881776 4.846392 6.672242 26 C 4.080520 4.441459 4.469137 11.424505 4.723107 27 C 4.466873 4.558688 5.236663 11.610018 4.861938 28 C 5.563353 5.155988 6.586999 12.932032 5.727947 29 C 6.257435 5.624822 7.257840 14.016878 6.406836 30 C 5.989105 5.525813 6.730797 13.874681 6.301809 31 C 4.968978 4.954468 5.400646 12.644231 5.509648 32 H 2.103000 2.154274 6.371539 9.686157 1.081314 33 H 3.244219 2.148863 6.213850 12.346272 3.152556 34 H 3.210791 5.004719 1.986284 8.218336 4.351265 35 H 5.111757 6.183425 3.329554 10.981346 6.180687 36 H 6.908268 8.954561 3.356258 7.733314 8.208978 37 H 6.928598 9.146765 4.086353 5.645391 8.128174 38 H 8.122652 10.360738 5.852421 3.497538 9.156237 39 H 6.656378 8.721044 4.904417 3.503345 7.515897 40 H 5.145850 7.250964 2.533211 5.659461 6.239336 41 H 4.251502 4.606712 4.988627 10.813487 4.654201 42 H 7.207331 6.355395 8.330702 15.021195 7.237095 43 H 6.782123 6.197096 7.485128 14.780138 7.068970 44 H 3.273136 3.975255 4.118980 11.038854 4.132413 45 H 2.522398 4.194073 2.789601 9.283460 3.753056 46 H 5.673485 7.018672 3.017726 9.684436 6.712209 47 H 6.667290 7.980966 3.476106 10.564244 7.786048 48 H 6.133164 7.020717 4.200642 11.371662 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540869 0.000000 13 C 3.418570 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951347 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991070 2.543414 1.510668 2.493626 17 C 7.254930 4.823455 4.855114 3.934632 4.696364 18 C 6.718143 4.423979 4.312081 3.690434 4.371060 19 C 10.433292 9.027502 8.989579 8.955983 9.299791 20 C 7.433060 5.408143 5.328585 4.955665 5.504154 21 C 8.425429 6.458105 6.579439 6.173539 6.798246 22 C 9.306971 7.541200 7.649278 7.374004 7.915754 23 C 9.311602 7.734106 7.686164 7.575601 7.967811 24 C 8.420810 6.881121 6.647439 6.624489 6.901412 25 C 7.441577 5.678246 5.388404 5.259424 5.589252 26 C 3.364806 2.532581 1.531945 2.554410 3.019780 27 C 3.784062 3.604162 2.546068 3.643364 3.689484 28 C 4.458891 4.746918 3.822838 4.791907 4.682630 29 C 4.776387 5.107341 4.368057 5.147566 5.122193 30 C 4.445235 4.415673 3.863185 4.443328 4.661444 31 C 3.744037 3.127931 2.571978 3.143923 3.638359 32 H 3.136651 4.472327 5.250302 6.661625 7.680116 33 H 1.080648 2.879002 3.623998 4.927408 5.982481 34 H 4.375373 2.659055 1.936331 2.515580 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159124 36 H 8.170803 5.780844 5.913460 4.970434 5.694641 37 H 8.667128 6.611187 6.870510 6.340317 7.075932 38 H 10.143762 8.403561 8.611574 8.305460 8.894176 39 H 8.668034 7.334366 6.985471 7.098304 7.241999 40 H 6.890782 5.185340 4.668265 4.633684 4.818397 41 H 4.055834 3.844763 2.739523 3.886241 3.844989 42 H 5.608289 6.155004 5.451534 6.198044 6.085298 43 H 5.091663 5.093240 4.709894 5.114822 5.371072 44 H 2.739771 1.090947 2.193349 2.835296 4.252627 45 H 3.310701 1.090376 2.185327 2.738563 4.194623 46 H 6.125473 4.248178 2.801701 2.176911 1.091941 47 H 6.902662 4.736642 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418350 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559780 4.956400 3.775212 2.460547 2.430696 25 C 4.173066 3.773803 2.494987 3.730100 1.405449 26 C 3.890434 6.287830 5.804096 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616819 7.437383 28 C 6.159846 8.580126 7.965836 11.958638 8.819357 29 C 6.608837 9.034210 8.607774 13.003764 9.612100 30 C 5.899039 8.255402 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654455 11.560787 7.815834 32 H 6.780814 7.950776 7.069193 8.926742 7.162816 33 H 5.780850 7.680967 7.276052 11.353315 8.137267 34 H 2.485433 4.252780 3.237795 7.157097 3.841390 35 H 2.122516 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592433 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895069 4.644125 2.681476 3.413329 40 H 3.792065 4.044323 2.694677 4.602901 2.153734 41 H 4.927843 7.195623 6.344000 9.863526 6.983111 42 H 7.672587 10.099950 9.683770 14.023411 10.682538 43 H 6.539272 8.807995 8.705349 13.698376 9.919277 44 H 3.410178 5.181321 5.050042 9.943578 6.173936 45 H 2.567805 3.955800 3.572814 8.190457 4.524249 46 H 2.783940 4.832005 4.223905 8.619797 5.121532 47 H 2.697448 4.495988 4.405978 9.453946 5.592538 48 H 3.447733 5.727870 5.428662 10.285116 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142002 9.101594 7.987355 6.771606 27 C 8.774014 9.688329 9.449445 8.222694 7.131430 28 C 10.159084 11.075127 10.813849 9.566028 8.497331 29 C 10.915116 11.930721 11.796364 10.603393 9.453524 30 C 10.387395 11.501936 11.529855 10.431272 9.193647 31 C 9.028373 10.165278 10.252452 9.204973 7.937021 32 H 7.938348 8.391030 8.127033 7.361460 6.849420 33 H 9.157597 10.122430 10.182593 9.273802 8.215901 34 H 5.172938 6.063252 5.905450 4.779627 3.592973 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296853 4.298054 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337310 9.137320 8.767007 7.488620 6.498575 42 H 11.992398 12.997591 12.835127 11.621891 10.493147 43 H 11.109826 12.276660 12.388311 11.336087 10.065761 44 H 7.146561 8.307523 8.621107 7.834744 6.594465 45 H 5.473198 6.577720 6.878109 6.149084 4.953505 46 H 6.481381 7.470028 7.351232 6.188880 4.957341 47 H 6.793152 7.950043 8.107824 7.138513 5.825424 48 H 7.863647 8.969544 8.974818 7.858574 6.573479 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387906 32 H 5.695006 5.700488 6.543099 7.310886 7.307589 33 H 3.205137 3.710045 4.129498 4.144622 3.687540 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015081 5.072910 4.118233 36 H 7.340620 8.363487 9.649605 10.072368 9.248648 37 H 8.396499 9.214701 10.585680 11.227970 10.576531 38 H 10.120408 10.712138 12.100980 12.926899 12.451895 39 H 8.209354 8.261271 9.552626 10.682830 10.651726 40 H 5.951053 6.195066 7.539107 8.544910 8.377115 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934564 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676960 4.758492 5.463678 5.244398 47 H 4.030002 4.752152 5.665609 5.987754 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183092 4.166570 0.000000 34 H 4.455278 4.979718 4.961904 0.000000 35 H 2.846175 7.155529 4.847284 3.513665 0.000000 36 H 7.888084 8.749655 8.602514 5.293120 5.219491 37 H 9.195785 8.392566 9.335730 5.703173 6.840462 38 H 11.099721 9.145271 10.963219 7.086639 8.968265 39 H 9.500702 7.415747 9.544604 5.056603 8.104649 40 H 7.178607 6.485272 7.626031 2.803214 5.647007 41 H 3.373145 5.351868 4.248950 3.186942 4.539035 42 H 3.394509 8.099652 4.909403 6.954750 6.079984 43 H 2.137961 8.095423 4.197412 6.579614 4.587573 44 H 2.812129 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803072 2.562380 3.026304 46 H 4.265847 7.454650 6.306957 2.704964 3.066289 47 H 4.452012 8.630051 6.905442 3.936659 2.520437 48 H 3.088764 7.944638 5.814937 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474679 0.000000 41 H 8.272159 8.888357 10.182872 7.425058 5.517136 42 H 11.133994 12.310646 13.999008 11.660854 9.564575 43 H 9.751559 11.215507 13.195085 11.609435 9.291600 44 H 6.072710 7.160227 9.117130 8.345331 6.146121 45 H 4.861463 5.575367 7.397946 6.716002 4.633442 46 H 5.842511 6.916773 8.495006 6.412979 4.078754 47 H 5.386094 6.980181 8.878911 7.556179 5.170491 48 H 6.722400 8.141752 9.957940 8.124286 5.738341 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482318 5.991989 4.533801 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522751 6.417647 6.076408 4.789375 4.427702 47 H 4.924067 6.901326 6.009211 4.939636 4.838583 48 H 3.582366 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93947 -24.72796 -24.71146 -19.15361 -14.42279 Alpha occ. eigenvalues -- -14.36479 -14.35536 -14.34047 -14.32343 -10.28781 Alpha occ. eigenvalues -- -10.28248 -10.28119 -10.27997 -10.25336 -10.25217 Alpha occ. eigenvalues -- -10.24299 -10.24287 -10.24216 -10.23498 -10.23127 Alpha occ. eigenvalues -- -10.22991 -10.22931 -10.22408 -10.22229 -10.22099 Alpha occ. eigenvalues -- -10.21701 -10.21678 -10.21375 -10.21303 -10.20822 Alpha occ. eigenvalues -- -10.19292 -8.00074 -5.96457 -5.96094 -5.95808 Alpha occ. eigenvalues -- -1.23498 -1.22305 -1.07548 -1.03969 -0.99141 Alpha occ. eigenvalues -- -0.91180 -0.90314 -0.88396 -0.88275 -0.84444 Alpha occ. eigenvalues -- -0.83091 -0.82339 -0.80556 -0.78316 -0.77312 Alpha occ. eigenvalues -- -0.76200 -0.74459 -0.73916 -0.67965 -0.66775 Alpha occ. eigenvalues -- -0.65368 -0.63846 -0.63436 -0.62291 -0.61052 Alpha occ. eigenvalues -- -0.60103 -0.59464 -0.56825 -0.56642 -0.54971 Alpha occ. eigenvalues -- -0.54067 -0.53860 -0.52871 -0.51903 -0.50351 Alpha occ. eigenvalues -- -0.49361 -0.48625 -0.48294 -0.47674 -0.46776 Alpha occ. eigenvalues -- -0.46636 -0.46336 -0.45589 -0.44836 -0.44498 Alpha occ. eigenvalues -- -0.44385 -0.44085 -0.43378 -0.43149 -0.42867 Alpha occ. eigenvalues -- -0.41840 -0.41556 -0.40692 -0.40518 -0.39100 Alpha occ. eigenvalues -- -0.38813 -0.38590 -0.38335 -0.37735 -0.37224 Alpha occ. eigenvalues -- -0.36424 -0.36140 -0.35478 -0.35400 -0.34697 Alpha occ. eigenvalues -- -0.33481 -0.32757 -0.31063 -0.30390 -0.29369 Alpha occ. eigenvalues -- -0.29011 -0.28620 -0.27783 -0.27576 -0.27078 Alpha occ. eigenvalues -- -0.25925 -0.24915 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virt. eigenvalues -- 2.88127 2.89623 2.90178 2.91940 2.92908 Alpha virt. eigenvalues -- 2.95012 2.95725 3.00597 3.02027 3.04141 Alpha virt. eigenvalues -- 3.04341 3.05165 3.06603 3.07410 3.11112 Alpha virt. eigenvalues -- 3.12479 3.16035 3.16971 3.18085 3.20094 Alpha virt. eigenvalues -- 3.21467 3.23833 3.25299 3.27906 3.31968 Alpha virt. eigenvalues -- 3.34564 3.34898 3.37010 3.38123 3.44004 Alpha virt. eigenvalues -- 3.45346 3.46526 3.47439 3.48331 3.49745 Alpha virt. eigenvalues -- 3.50640 3.55840 3.57243 3.76015 3.77391 Alpha virt. eigenvalues -- 3.81676 3.93150 4.01921 4.03909 4.04098 Alpha virt. eigenvalues -- 4.07399 4.09230 4.10567 4.12771 4.13457 Alpha virt. eigenvalues -- 4.16801 4.19787 4.22143 4.24335 4.29073 Alpha virt. eigenvalues -- 4.31971 4.36040 4.37857 4.40759 4.42067 Alpha virt. eigenvalues -- 4.43095 4.45287 4.50274 4.61506 4.62259 Alpha virt. eigenvalues -- 4.65575 4.73136 4.83280 4.88825 5.25758 Alpha virt. eigenvalues -- 5.69810 Condensed to atoms (all 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-0.037605 0.000000 0.000000 25 C 0.005347 0.000600 -0.032180 0.370580 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.031896 -0.000063 27 C 0.000000 0.000000 0.000000 0.000000 0.364376 0.006135 28 C 0.000000 0.000000 0.000000 0.000000 -0.038086 -0.033029 29 C 0.000000 0.000000 0.000000 0.000000 0.005988 0.365430 30 C 0.000000 0.000000 0.000000 0.000000 -0.000215 -0.034972 31 C 0.000000 0.000000 0.000000 0.000000 0.005352 0.004068 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001427 -0.000306 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002242 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.601839 -0.005331 0.000016 -0.000155 0.000000 0.000000 38 H -0.005331 0.578678 -0.000152 0.000016 0.000000 0.000000 39 H 0.000016 -0.000152 0.576046 -0.005075 0.000000 0.000000 40 H -0.000155 0.000016 -0.005075 0.576769 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.550236 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.576847 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005963 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 0.000069 0.000067 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 -0.000001 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000143 -0.000623 0.000115 0.003056 -0.000259 2 F 0.000027 0.015263 0.000132 -0.000005 -0.000003 0.000039 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003385 -0.002260 0.011825 0.000165 0.000029 5 N 0.000000 -0.032505 -0.032201 -0.000001 0.000001 0.000000 6 N 0.000000 0.003115 0.005395 0.000000 0.000000 0.000000 7 N 0.000000 0.000114 -0.000204 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002587 0.004432 -0.000344 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000231 0.000004 0.000000 0.000000 0.000000 11 C -0.000002 -0.000821 0.004309 0.000000 0.000000 0.000000 12 C 0.000005 0.355493 0.367203 0.000427 -0.000068 0.000070 13 C -0.000134 -0.030424 -0.033164 -0.006709 0.004356 -0.008239 14 C 0.000000 0.001352 -0.009989 -0.033300 -0.029420 -0.028544 15 C 0.000001 -0.000134 0.000057 0.383318 0.377880 0.378249 16 C 0.000000 0.000293 0.006616 -0.008572 -0.003294 0.005354 17 C 0.000000 0.000001 -0.000128 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000567 0.000032 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 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 0.006125 -0.009105 0.005261 -0.001672 0.000071 0.008082 27 C 0.000236 -0.000143 -0.000084 0.000462 0.000016 0.000344 28 C 0.003349 0.000007 0.000001 -0.000002 0.000001 -0.000094 29 C -0.032400 -0.000014 0.000000 -0.000001 0.000000 -0.000021 30 C 0.359690 0.000164 0.000000 0.000004 0.000000 -0.000021 31 C -0.030866 0.000216 0.000118 0.000047 0.000072 0.001746 32 H 0.000000 0.000006 -0.000018 0.000000 0.000000 0.000000 33 H 0.000015 0.001158 -0.000116 0.000000 0.000000 0.000000 34 H 0.000000 0.000052 0.002609 0.000008 -0.000045 -0.000033 35 H 0.000002 0.001011 0.000192 0.005112 -0.003225 -0.003417 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000069 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000067 0.000003 -0.000001 42 H -0.005963 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.576964 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.576949 -0.024036 -0.000014 0.000000 -0.000006 45 H 0.000000 -0.024036 0.561020 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000014 -0.000009 0.566928 -0.028551 -0.026319 47 H 0.000000 0.000000 -0.000003 -0.028551 0.592596 -0.028436 48 H -0.000001 -0.000006 -0.000005 -0.026319 -0.028436 0.577629 Mulliken charges: 1 1 S 0.276385 2 F -0.304412 3 F -0.298248 4 O -0.583753 5 N -0.258554 6 N -0.284236 7 N -0.479684 8 N -0.512909 9 N -0.499708 10 C 0.214552 11 C 0.278799 12 C -0.069883 13 C 0.272882 14 C -0.123106 15 C -0.308473 16 C 0.088108 17 C -0.343429 18 C 0.269082 19 C 0.246885 20 C 0.103154 21 C -0.128386 22 C -0.088635 23 C 0.101580 24 C -0.084526 25 C -0.116294 26 C -0.003015 27 C -0.157362 28 C 0.358701 29 C -0.140987 30 C -0.136113 31 C 0.306074 32 H 0.120212 33 H 0.138220 34 H 0.336829 35 H 0.124625 36 H 0.156960 37 H 0.106821 38 H 0.125101 39 H 0.126928 40 H 0.124297 41 H 0.143031 42 H 0.122788 43 H 0.122959 44 H 0.138573 45 H 0.146818 46 H 0.132327 47 H 0.115309 48 H 0.123711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276385 2 F -0.304412 3 F -0.298248 4 O -0.246923 5 N -0.258554 6 N -0.284236 7 N -0.479684 8 N -0.512909 9 N -0.499708 10 C 0.334764 11 C 0.417019 12 C 0.215508 13 C 0.272882 14 C 0.001520 15 C 0.062874 16 C 0.088108 17 C -0.186469 18 C 0.269082 19 C 0.246885 20 C 0.103154 21 C -0.021564 22 C 0.036466 23 C 0.101580 24 C 0.042402 25 C 0.008003 26 C -0.003015 27 C -0.014331 28 C 0.358701 29 C -0.018199 30 C -0.013154 31 C 0.306074 Electronic spatial extent (au): = 100125.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2467 Y= 0.4220 Z= -2.8126 Tot= 9.6742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1378 YY= -196.5423 ZZ= -225.2673 XY= -75.2943 XZ= -71.4047 YZ= -7.3803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5113 YY= 10.1069 ZZ= -18.6182 XY= -75.2943 XZ= -71.4047 YZ= -7.3803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -270.5071 YYY= -5072.7588 ZZZ= -3780.3636 XYY= -800.9140 XXY= -1656.1079 XXZ= -1184.8593 XZZ= -826.7323 YZZ= -1546.2273 YYZ= -1201.4023 XYZ= -435.4669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4039.4656 YYYY= -92896.8179 ZZZZ= -57273.8931 XXXY= -1990.8971 XXXZ= -2583.3176 YYYX= -9668.1107 YYYZ= -26899.9436 ZZZX= -10618.8435 ZZZY= -23579.4612 XXYY= -15925.3526 XXZZ= -10561.5333 YYZZ= -21670.9219 XXYZ= -8304.7278 YYXZ= -3968.0228 ZZXY= -4369.7188 N-N= 3.103345305063D+03 E-N=-1.040756417719D+04 KE= 1.781569551358D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,-2.9761499864,7. 9709149656,6.6945149334\F,-2.0230586916,10.8080191299,2.783108026\F,2. 3623499376,9.3837666047,-0.1072270344\O,1.105286618,8.4364672671,4.439 4476994\N,1.1241178713,11.2256123381,5.0932305349\N,2.1248009592,10.94 70239897,5.9732747244\N,2.7205575606,12.6589407119,4.6041158766\N,-0.4 848141995,7.3708692777,6.5008348825\N,3.7556412936,4.1803948605,12.021 3775598\C,3.0516496679,11.8315075325,5.636275676\C,1.5036064231,12.245 0789306,4.2892699149\C,-0.1029130481,10.4497231861,5.0966148401\C,-0.0 46670612,9.2010865102,4.1574546796\C,-1.3437543852,8.3295237082,4.3691 026634\C,-1.3562336753,7.0948126599,3.4439294062\C,-1.4643900837,7.883 0309333,5.8072293757\C,-2.1885246021,7.2687800818,8.0626802356\C,-0.86 63130035,7.0216705475,7.7868313723\C,2.9763448244,4.6655845353,11.3060 995163\C,0.1226097915,6.4262358876,8.7033721404\C,-0.1176846108,6.3503 581127,10.086815458\C,0.8108828054,5.7731805456,10.9416658596\C,2.0146 27097,5.2611691053,10.4268420036\C,2.2696557638,5.3400221447,9.0477782 83\C,1.3320060075,5.9165726636,8.2004881338\C,0.0629234395,9.653863959 7,2.6980585498\C,1.1783782625,9.3061119577,1.927951181\C,1.274391807,9 .736259238,0.6102764162\C,0.2947312949,10.5133114431,0.0051738449\C,-0 .8225043595,10.868609817,0.7601546572\C,-0.9153858216,10.4373078774,2. 0760704767\H,3.9972923948,11.8863499963,6.1578043532\H,0.8703134897,12 .6471115261,3.5113815562\H,0.9675314996,8.0254122762,5.3144167241\H,-2 .2083712366,8.9550696261,4.1332218266\H,-2.7390679863,7.0613528848,8.9 680212242\H,-1.0304705268,6.7616060795,10.5045001133\H,0.6165837917,5. 7227599517,12.0073299325\H,3.1984155915,4.9473003365,8.6487258914\H,1. 5278668406,5.9699987913,7.1363143746\H,1.964441742,8.7048459663,2.3646 472212\H,0.4073827809,10.8291290534,-1.0254536291\H,-1.6204843037,11.4 727484011,0.3435642897\H,-0.9304469377,11.0998247559,4.8090018231\H,-0 .2552027454,10.1256928946,6.1265329789\H,-0.4673096725,6.4845256489,3. 6162622756\H,-2.2426733887,6.4844076961,3.6359735439\H,-1.3713286786,7 .3990635921,2.3949016137\\Version=ES64L-G09RevD.01\HF=-1795.4325449\RM SD=7.760e-09\RMSF=3.609e-07\Dipole=-3.6379364,0.1660336,-1.1065803\Qua drupole=6.3279723,7.5142047,-13.842177,-55.9794802,-53.08766,-5.487068 \PG=C01 [X(C22H17F2N5O1S1)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 9 hours 49 minutes 51.8 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 01:13:43 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=142,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=142,98=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-12001.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9761499864,7.9709149656,6.6945149334 F,0,-2.0230586916,10.8080191299,2.783108026 F,0,2.3623499376,9.3837666047,-0.1072270344 O,0,1.105286618,8.4364672671,4.4394476994 N,0,1.1241178713,11.2256123381,5.0932305349 N,0,2.1248009592,10.9470239897,5.9732747244 N,0,2.7205575606,12.6589407119,4.6041158766 N,0,-0.4848141995,7.3708692777,6.5008348825 N,0,3.7556412936,4.1803948605,12.0213775598 C,0,3.0516496679,11.8315075325,5.636275676 C,0,1.5036064231,12.2450789306,4.2892699149 C,0,-0.1029130481,10.4497231861,5.0966148401 C,0,-0.046670612,9.2010865102,4.1574546796 C,0,-1.3437543852,8.3295237082,4.3691026634 C,0,-1.3562336753,7.0948126599,3.4439294062 C,0,-1.4643900837,7.8830309333,5.8072293757 C,0,-2.1885246021,7.2687800818,8.0626802356 C,0,-0.8663130035,7.0216705475,7.7868313723 C,0,2.9763448244,4.6655845353,11.3060995163 C,0,0.1226097915,6.4262358876,8.7033721404 C,0,-0.1176846108,6.3503581127,10.086815458 C,0,0.8108828054,5.7731805456,10.9416658596 C,0,2.014627097,5.2611691053,10.4268420036 C,0,2.2696557638,5.3400221447,9.047778283 C,0,1.3320060075,5.9165726636,8.2004881338 C,0,0.0629234395,9.6538639597,2.6980585498 C,0,1.1783782625,9.3061119577,1.927951181 C,0,1.274391807,9.736259238,0.6102764162 C,0,0.2947312949,10.5133114431,0.0051738449 C,0,-0.8225043595,10.868609817,0.7601546572 C,0,-0.9153858216,10.4373078774,2.0760704767 H,0,3.9972923948,11.8863499963,6.1578043532 H,0,0.8703134897,12.6471115261,3.5113815562 H,0,0.9675314996,8.0254122762,5.3144167241 H,0,-2.2083712366,8.9550696261,4.1332218266 H,0,-2.7390679863,7.0613528848,8.9680212242 H,0,-1.0304705268,6.7616060795,10.5045001133 H,0,0.6165837917,5.7227599517,12.0073299325 H,0,3.1984155915,4.9473003365,8.6487258914 H,0,1.5278668406,5.9699987913,7.1363143746 H,0,1.964441742,8.7048459663,2.3646472212 H,0,0.4073827809,10.8291290534,-1.0254536291 H,0,-1.6204843037,11.4727484011,0.3435642897 H,0,-0.9304469377,11.0998247559,4.8090018231 H,0,-0.2552027454,10.1256928946,6.1265329789 H,0,-0.4673096725,6.4845256489,3.6162622756 H,0,-2.2426733887,6.4844076961,3.6359735439 H,0,-1.3713286786,7.3990635921,2.3949016137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7551 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7278 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3654 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3501 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9765 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3614 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3527 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4518 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3247 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3234 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.305 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1638 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5634 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.577 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5107 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0919 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0933 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0924 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3731 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0797 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.474 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4327 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4062 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4054 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3879 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0848 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4058 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0844 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4047 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3891 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0834 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3994 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3992 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3894 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3891 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3944 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3879 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.2734 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.9778 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4033 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.6889 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8893 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3096 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3324 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6683 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.3276 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5358 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.135 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6267 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9439 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4275 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.2681 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7857 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2048 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.1723 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5778 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6727 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 110.004 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1922 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9854 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.3411 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8029 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4902 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.6203 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.9038 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7818 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4914 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7966 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1467 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2451 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3665 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6746 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6805 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.571 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2398 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4231 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.361 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1969 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.672 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.6379 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6735 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9589 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6055 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4303 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2588 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.0885 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6524 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9366 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1414 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9128 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9213 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3156 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.761 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0953 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2633 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6412 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9736 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7639 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2623 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.872 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2853 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8412 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.52 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6123 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8621 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 120.0035 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6833 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3129 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6112 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8722 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5166 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1463 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.26 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5937 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1947 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5795 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2257 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2786 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4445 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2768 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9157 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1189 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0153 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4927 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3707 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.2737 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.0239 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -50.6016 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.755 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0914 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.6781 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.1704 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.7008 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.5864 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.8832 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.7694 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.3587 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 30.5494 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.4932 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -34.3787 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.1879 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0135 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5697 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1115 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6598 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.1645 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.6747 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.3987 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8437 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7024 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9136 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 51.6965 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 172.8334 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -65.7881 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 173.7982 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -65.065 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 56.3135 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -66.6856 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 54.4513 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 175.8298 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.1428 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.2405 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.5554 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.8345 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.7822 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.422 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.8728 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -179.7439 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.5397 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.936 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.953 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.4149 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.696 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.8986 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.9905 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.6265 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.6969 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.5056 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.5635 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.5069 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.3044 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4368 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.4928 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3047 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 134.9685 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.7207 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.4186 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.8922 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 16.986 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.7032 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6755 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8231 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.8306 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.317 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.7433 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.445 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.1527 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.659 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.1856 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.9268 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6287 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.2589 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.358 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.2017 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4585 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.9817 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3514 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8094 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.5496 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.9084 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9461 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1044 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.485 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3566 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.8868 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0472 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2718 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8886 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0141 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5714 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8247 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2674 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.2156 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.5886 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0551 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.7491 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6948 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1974 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8362 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0559 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9618 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0202 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.2353 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7826 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) 179.9998 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0501 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0178 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9679 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0182 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.96 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9676 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0906 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8746 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0194 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1823 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9237 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 -2.976150 7.970915 6.694515 2 9 0 -2.023059 10.808019 2.783108 3 9 0 2.362350 9.383767 -0.107227 4 8 0 1.105287 8.436467 4.439448 5 7 0 1.124118 11.225612 5.093231 6 7 0 2.124801 10.947024 5.973275 7 7 0 2.720558 12.658941 4.604116 8 7 0 -0.484814 7.370869 6.500835 9 7 0 3.755641 4.180395 12.021378 10 6 0 3.051650 11.831508 5.636276 11 6 0 1.503606 12.245079 4.289270 12 6 0 -0.102913 10.449723 5.096615 13 6 0 -0.046671 9.201087 4.157455 14 6 0 -1.343754 8.329524 4.369103 15 6 0 -1.356234 7.094813 3.443929 16 6 0 -1.464390 7.883031 5.807229 17 6 0 -2.188525 7.268780 8.062680 18 6 0 -0.866313 7.021671 7.786831 19 6 0 2.976345 4.665585 11.306100 20 6 0 0.122610 6.426236 8.703372 21 6 0 -0.117685 6.350358 10.086815 22 6 0 0.810883 5.773181 10.941666 23 6 0 2.014627 5.261169 10.426842 24 6 0 2.269656 5.340022 9.047778 25 6 0 1.332006 5.916573 8.200488 26 6 0 0.062923 9.653864 2.698059 27 6 0 1.178378 9.306112 1.927951 28 6 0 1.274392 9.736259 0.610276 29 6 0 0.294731 10.513311 0.005174 30 6 0 -0.822504 10.868610 0.760155 31 6 0 -0.915386 10.437308 2.076070 32 1 0 3.997292 11.886350 6.157804 33 1 0 0.870313 12.647112 3.511382 34 1 0 0.967531 8.025412 5.314417 35 1 0 -2.208371 8.955070 4.133222 36 1 0 -2.739068 7.061353 8.968021 37 1 0 -1.030471 6.761606 10.504500 38 1 0 0.616584 5.722760 12.007330 39 1 0 3.198416 4.947300 8.648726 40 1 0 1.527867 5.969999 7.136314 41 1 0 1.964442 8.704846 2.364647 42 1 0 0.407383 10.829129 -1.025454 43 1 0 -1.620484 11.472748 0.343564 44 1 0 -0.930447 11.099825 4.809002 45 1 0 -0.255203 10.125693 6.126533 46 1 0 -0.467310 6.484526 3.616262 47 1 0 -2.242673 6.484408 3.635974 48 1 0 -1.371329 7.399064 2.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925104 0.000000 3 F 8.761246 5.441906 0.000000 4 O 4.686170 4.260782 4.811428 0.000000 5 N 5.474428 3.926292 5.654235 2.864807 0.000000 6 N 5.949547 5.234618 6.282731 3.113668 1.361417 7 N 7.668105 5.407761 5.749072 4.523881 2.200519 8 N 2.569887 5.291662 7.471585 2.813048 4.407840 9 N 9.384057 12.753995 13.270998 9.089785 10.225421 10 C 7.235911 5.911071 6.281273 4.092313 2.092220 11 C 6.642432 4.095245 5.315424 3.832328 1.352655 12 C 4.117434 3.027813 5.856087 2.438199 1.451765 13 C 4.065937 2.894334 4.901455 1.411088 2.518954 14 C 2.863714 3.019896 5.906282 2.452384 3.873252 15 C 3.736039 3.830045 5.628311 2.974925 5.092725 16 C 1.755112 4.244170 7.202565 2.963167 4.287542 17 C 1.727780 6.358260 9.588066 5.033935 5.953802 18 C 2.558443 6.380575 8.849854 4.134469 5.374982 19 C 8.223388 11.634643 12.365365 8.054274 9.223039 20 C 4.002981 7.671600 9.559816 4.815365 6.088527 21 C 4.722789 8.766147 10.921110 6.143311 7.088446 22 C 6.099995 9.997144 11.726953 7.032682 8.001958 23 C 6.795649 10.271179 11.317391 6.838005 8.050776 24 C 6.322810 9.358017 10.008725 5.672781 7.182679 25 C 5.004846 8.033101 9.060970 4.532846 6.155012 26 C 5.295276 2.385504 3.637299 2.366646 3.055057 27 C 6.462429 3.638161 2.355795 2.658804 3.702218 28 C 7.628991 4.091827 1.350080 4.047296 4.726270 29 C 7.868274 3.629865 2.358718 4.963171 5.204188 30 C 6.946327 2.353156 3.619448 4.813408 4.763647 31 C 5.626711 1.365382 4.076799 3.697571 3.726158 32 H 8.015459 6.985413 6.941655 4.818520 3.134489 33 H 6.840646 3.504889 5.096069 4.318107 2.141804 34 H 4.178548 4.805627 5.760631 0.976480 3.211654 35 H 2.849257 2.300124 6.249534 3.367945 4.145174 36 H 2.460151 7.266590 10.666687 6.097375 6.875992 37 H 4.445681 8.773744 11.445336 6.644658 7.338354 38 H 6.796171 10.858814 12.775491 8.054556 8.851200 39 H 7.147478 9.798841 9.851292 5.854357 7.507427 40 H 4.948234 7.413900 8.051029 3.679012 5.653201 41 H 6.610284 4.527539 2.594114 2.261630 3.808618 42 H 8.900314 4.518034 2.598867 6.006417 6.173265 43 H 7.378024 2.560333 4.519959 5.781444 5.491197 44 H 4.186901 2.320172 6.160899 3.372574 2.077942 45 H 3.516991 3.843094 6.801603 2.747848 2.044520 46 H 4.240197 4.669807 5.502449 2.638327 5.214593 47 H 3.478846 4.412395 6.604852 3.957896 5.994823 48 H 4.624839 3.492339 4.913252 3.374907 5.305724 6 7 8 9 10 6 N 0.000000 7 N 2.271603 0.000000 8 N 4.458396 6.468048 0.000000 9 N 9.220979 11.312511 7.657479 0.000000 10 C 1.324737 1.363679 5.757719 9.990228 0.000000 11 C 2.215108 1.323397 5.709882 11.397205 2.093300 12 C 2.445107 3.618727 3.405440 10.106694 3.485947 13 C 3.325776 4.451271 3.005511 10.075029 4.324999 14 C 4.632014 5.942871 2.490197 10.088430 5.761006 15 C 5.775355 6.994697 3.190650 10.401813 6.831698 16 C 4.722067 6.463017 1.304978 8.920419 6.001192 17 C 6.041512 8.069361 2.313528 7.780907 7.359711 18 C 5.257770 7.400955 1.386098 6.882346 6.565809 19 C 8.283757 10.434355 6.510665 1.163759 9.137999 20 C 5.647984 7.899357 2.472340 5.408501 6.870467 21 C 6.563482 8.826881 3.746396 4.842925 7.739185 22 C 7.292458 9.551183 4.894121 3.517719 8.358919 23 C 7.223250 9.440842 5.109948 2.596487 8.197212 24 C 6.396251 8.574148 4.265954 3.520679 7.374907 25 C 5.558277 7.766691 2.881776 4.846392 6.672242 26 C 4.080520 4.441459 4.469137 11.424505 4.723107 27 C 4.466873 4.558688 5.236663 11.610018 4.861938 28 C 5.563353 5.155988 6.586999 12.932032 5.727947 29 C 6.257435 5.624822 7.257840 14.016878 6.406836 30 C 5.989105 5.525813 6.730797 13.874681 6.301809 31 C 4.968978 4.954468 5.400646 12.644231 5.509648 32 H 2.103000 2.154274 6.371539 9.686157 1.081314 33 H 3.244219 2.148863 6.213850 12.346272 3.152556 34 H 3.210791 5.004719 1.986284 8.218336 4.351265 35 H 5.111757 6.183425 3.329554 10.981346 6.180687 36 H 6.908268 8.954561 3.356258 7.733314 8.208978 37 H 6.928598 9.146765 4.086353 5.645391 8.128174 38 H 8.122652 10.360738 5.852421 3.497538 9.156237 39 H 6.656378 8.721044 4.904417 3.503345 7.515897 40 H 5.145850 7.250964 2.533211 5.659461 6.239336 41 H 4.251502 4.606712 4.988627 10.813487 4.654201 42 H 7.207331 6.355395 8.330702 15.021195 7.237095 43 H 6.782123 6.197096 7.485128 14.780138 7.068970 44 H 3.273136 3.975255 4.118980 11.038854 4.132413 45 H 2.522398 4.194073 2.789601 9.283460 3.753056 46 H 5.673485 7.018672 3.017726 9.684436 6.712209 47 H 6.667290 7.980966 3.476106 10.564244 7.786048 48 H 6.133164 7.020717 4.200642 11.371662 7.050943 11 12 13 14 15 11 C 0.000000 12 C 2.540869 0.000000 13 C 3.418570 1.563419 0.000000 14 C 4.842046 2.562071 1.576973 0.000000 15 C 5.951347 3.944313 2.580787 1.542923 0.000000 16 C 5.490052 2.991070 2.543414 1.510668 2.493626 17 C 7.254930 4.823455 4.855114 3.934632 4.696364 18 C 6.718143 4.423979 4.312081 3.690434 4.371060 19 C 10.433292 9.027502 8.989579 8.955983 9.299791 20 C 7.433060 5.408143 5.328585 4.955665 5.504154 21 C 8.425429 6.458105 6.579439 6.173539 6.798246 22 C 9.306971 7.541200 7.649278 7.374004 7.915754 23 C 9.311602 7.734106 7.686164 7.575601 7.967811 24 C 8.420810 6.881121 6.647439 6.624489 6.901412 25 C 7.441577 5.678246 5.388404 5.259424 5.589252 26 C 3.364806 2.532581 1.531945 2.554410 3.019780 27 C 3.784062 3.604162 2.546068 3.643364 3.689484 28 C 4.458891 4.746918 3.822838 4.791907 4.682630 29 C 4.776387 5.107341 4.368057 5.147566 5.122193 30 C 4.445235 4.415673 3.863185 4.443328 4.661444 31 C 3.744037 3.127931 2.571978 3.143923 3.638359 32 H 3.136651 4.472327 5.250302 6.661625 7.680116 33 H 1.080648 2.879002 3.623998 4.927408 5.982481 34 H 4.375373 2.659055 1.936331 2.515580 3.124840 35 H 4.962589 2.755915 2.175790 1.092936 2.159124 36 H 8.170803 5.780844 5.913460 4.970434 5.694641 37 H 8.667128 6.611187 6.870510 6.340317 7.075932 38 H 10.143762 8.403561 8.611574 8.305460 8.894176 39 H 8.668034 7.334366 6.985471 7.098304 7.241999 40 H 6.890782 5.185340 4.668265 4.633684 4.818397 41 H 4.055834 3.844763 2.739523 3.886241 3.844989 42 H 5.608289 6.155004 5.451534 6.198044 6.085298 43 H 5.091663 5.093240 4.709894 5.114822 5.371072 44 H 2.739771 1.090947 2.193349 2.835296 4.252627 45 H 3.310701 1.090376 2.185327 2.738563 4.194623 46 H 6.125473 4.248178 2.801701 2.176911 1.091941 47 H 6.902662 4.736642 3.531956 2.179446 1.093275 48 H 5.944556 4.267863 2.847560 2.182656 1.092362 16 17 18 19 20 16 C 0.000000 17 C 2.447189 0.000000 18 C 2.240192 1.373098 0.000000 19 C 7.765929 6.631159 5.718602 0.000000 20 C 3.609496 2.541989 1.473960 4.244748 0.000000 21 C 4.741050 3.037927 2.510186 3.728020 1.406206 22 C 5.999231 4.418350 3.784798 2.459432 2.431082 23 C 6.349688 5.223624 4.285888 1.432730 2.812020 24 C 5.559780 4.956400 3.775212 2.460547 2.430696 25 C 4.173066 3.773803 2.494987 3.730100 1.405449 26 C 3.890434 6.287830 5.804096 10.366741 6.817986 27 C 4.904914 7.288461 6.612557 10.616819 7.437383 28 C 6.159846 8.580126 7.965836 11.958638 8.819357 29 C 6.608837 9.034210 8.607774 13.003764 9.612100 30 C 5.899039 8.255402 8.010933 12.811156 9.150007 31 C 4.554919 6.892021 6.654455 11.560787 7.815834 32 H 6.780814 7.950776 7.069193 8.926742 7.162816 33 H 5.780850 7.680967 7.276052 11.353315 8.137267 34 H 2.485433 4.252780 3.237795 7.157097 3.841390 35 H 2.122516 4.276051 4.346034 9.835199 5.719681 36 H 3.505790 1.079707 2.214497 6.623614 2.943232 37 H 4.848735 2.749691 2.735015 4.592433 2.164747 38 H 6.887559 5.081247 4.658193 2.679145 3.413946 39 H 6.199546 5.895069 4.644125 2.681476 3.413329 40 H 3.792065 4.044323 2.694677 4.602901 2.153734 41 H 4.927843 7.195623 6.344000 9.863526 6.983111 42 H 7.672587 10.099950 9.683770 14.023411 10.682538 43 H 6.539272 8.807995 8.705349 13.698376 9.919277 44 H 3.410178 5.181321 5.050042 9.943578 6.173936 45 H 2.567805 3.955800 3.572814 8.190457 4.524249 46 H 2.783940 4.832005 4.223905 8.619797 5.121532 47 H 2.697448 4.495988 4.405978 9.453946 5.592538 48 H 3.447733 5.727870 5.428662 10.285116 6.555536 21 22 23 24 25 21 C 0.000000 22 C 1.387855 0.000000 23 C 2.418409 1.405774 0.000000 24 C 2.792807 2.429497 1.404662 0.000000 25 C 2.418265 2.793955 2.419127 1.389064 0.000000 26 C 8.095647 9.142002 9.101594 7.987355 6.771606 27 C 8.774014 9.688329 9.449445 8.222694 7.131430 28 C 10.159084 11.075127 10.813849 9.566028 8.497331 29 C 10.915116 11.930721 11.796364 10.603393 9.453524 30 C 10.387395 11.501936 11.529855 10.431272 9.193647 31 C 9.028373 10.165278 10.252452 9.204973 7.937021 32 H 7.938348 8.391030 8.127033 7.361460 6.849420 33 H 9.157597 10.122430 10.182593 9.273802 8.215901 34 H 5.172938 6.063252 5.905450 4.779627 3.592973 35 H 6.826476 8.099088 8.431386 7.567969 6.189458 36 H 2.937493 4.261081 5.288330 5.296853 4.298054 37 H 1.084787 2.135107 3.395580 3.877341 3.406442 38 H 2.149745 1.084405 2.159985 3.411463 3.878329 39 H 3.877266 3.411739 2.159066 1.084467 2.150323 40 H 3.399701 3.877306 3.401021 2.144951 1.083366 41 H 8.337310 9.137320 8.767007 7.488620 6.498575 42 H 11.992398 12.997591 12.835127 11.621891 10.493147 43 H 11.109826 12.276660 12.388311 11.336087 10.065761 44 H 7.146561 8.307523 8.621107 7.834744 6.594465 45 H 5.473198 6.577720 6.878109 6.149084 4.953505 46 H 6.481381 7.470028 7.351232 6.188880 4.957341 47 H 6.793152 7.950043 8.107824 7.138513 5.825424 48 H 7.863647 8.969544 8.974818 7.858574 6.573479 26 27 28 29 30 26 C 0.000000 27 C 1.399370 0.000000 28 C 2.415218 1.389429 0.000000 29 C 2.836197 2.436234 1.389134 0.000000 30 C 2.452562 2.794401 2.387814 1.394435 0.000000 31 C 1.399194 2.384406 2.726747 2.399744 1.387906 32 H 5.695006 5.700488 6.543099 7.310886 7.307589 33 H 3.205137 3.710045 4.129498 4.144622 3.687540 34 H 3.211775 3.626678 5.014987 5.901725 5.659444 35 H 2.776110 4.056664 5.015081 5.072910 4.118233 36 H 7.340620 8.363487 9.649605 10.072368 9.248648 37 H 8.396499 9.214701 10.585680 11.227970 10.576531 38 H 10.120408 10.712138 12.100980 12.926899 12.451895 39 H 8.209354 8.261271 9.552626 10.682830 10.651726 40 H 5.951053 6.195066 7.539107 8.544910 8.377115 41 H 2.151179 1.081721 2.148907 3.409633 3.875995 42 H 3.919750 3.411248 2.149810 1.083801 2.168543 43 H 3.418457 3.877915 3.386272 2.168658 1.084114 44 H 2.744753 3.995623 4.934564 4.992176 4.056880 45 H 3.475380 4.511647 5.737631 6.158223 5.447180 46 H 3.341998 3.676960 4.758492 5.463678 5.244398 47 H 4.030002 4.752152 5.665609 5.987754 5.432167 48 H 2.689444 3.218056 3.955655 4.264398 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.549403 0.000000 33 H 3.183092 4.166570 0.000000 34 H 4.455278 4.979718 4.961904 0.000000 35 H 2.846175 7.155529 4.847284 3.513665 0.000000 36 H 7.888084 8.749655 8.602514 5.293120 5.219491 37 H 9.195785 8.392566 9.335730 5.703173 6.840462 38 H 11.099721 9.145271 10.963219 7.086639 8.968265 39 H 9.500702 7.415747 9.544604 5.056603 8.104649 40 H 7.178607 6.485272 7.626031 2.803214 5.647007 41 H 3.373145 5.351868 4.248950 3.186942 4.539035 42 H 3.394509 8.099652 4.909403 6.954750 6.079984 43 H 2.137961 8.095423 4.197412 6.579614 4.587573 44 H 2.812129 5.169188 2.705670 3.648257 2.586454 45 H 4.115725 4.602674 3.803072 2.562380 3.026304 46 H 4.265847 7.454650 6.306957 2.704964 3.066289 47 H 4.452012 8.630051 6.905442 3.936659 2.520437 48 H 3.088764 7.944638 5.814937 3.792908 2.478619 36 37 38 39 40 36 H 0.000000 37 H 2.317309 0.000000 38 H 4.721189 2.459774 0.000000 39 H 6.310696 4.961762 4.306671 0.000000 40 H 4.770004 4.303070 4.961689 2.474679 0.000000 41 H 8.272159 8.888357 10.182872 7.425058 5.517136 42 H 11.133994 12.310646 13.999008 11.660854 9.564575 43 H 9.751559 11.215507 13.195085 11.609435 9.291600 44 H 6.072710 7.160227 9.117130 8.345331 6.146121 45 H 4.861463 5.575367 7.397946 6.716002 4.633442 46 H 5.842511 6.916773 8.495006 6.412979 4.078754 47 H 5.386094 6.980181 8.878911 7.556179 5.170491 48 H 6.722400 8.141752 9.957940 8.124286 5.738341 41 42 43 44 45 41 H 0.000000 42 H 4.292994 0.000000 43 H 4.959612 2.529961 0.000000 44 H 4.482318 5.991989 4.533801 0.000000 45 H 4.593192 7.216977 6.092723 1.772223 0.000000 46 H 3.522751 6.417647 6.076408 4.789375 4.427702 47 H 4.924067 6.901326 6.009211 4.939636 4.838583 48 H 3.582366 5.160232 4.567819 4.440483 4.754505 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773514 1.770903 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): 0.2277375 0.0713090 0.0647452 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 3103.3453050631 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-12001.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3674 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3609 1037. Error on total polarization charges = 0.00531 SCF Done: E(RB3LYP) = -1795.43254493 A.U. after 3 cycles NFock= 3 Conv=0.85D-09 -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 0.12963427D+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= 1.8819, EpsInf= 1.8904) 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= 1.8819, EpsInf= 1.8904) 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= 4.14D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.44D+01 1.52D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.12D+00 9.27D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.53D-03 7.53D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.38D-05 2.08D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.66D-08 7.93D-06. 32 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.47D-11 2.55D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.38D-14 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 881 with 147 vectors. Isotropic polarizability for W= 0.000000 318.14 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 -- -88.93947 -24.72796 -24.71146 -19.15361 -14.42279 Alpha occ. eigenvalues -- -14.36479 -14.35536 -14.34047 -14.32343 -10.28781 Alpha occ. eigenvalues -- -10.28248 -10.28119 -10.27997 -10.25336 -10.25217 Alpha occ. eigenvalues -- -10.24299 -10.24287 -10.24216 -10.23499 -10.23127 Alpha occ. eigenvalues -- -10.22991 -10.22931 -10.22408 -10.22229 -10.22099 Alpha occ. eigenvalues -- -10.21701 -10.21678 -10.21375 -10.21303 -10.20822 Alpha occ. eigenvalues -- -10.19292 -8.00074 -5.96457 -5.96094 -5.95808 Alpha occ. eigenvalues -- -1.23498 -1.22305 -1.07548 -1.03969 -0.99141 Alpha occ. eigenvalues -- -0.91180 -0.90314 -0.88396 -0.88275 -0.84444 Alpha occ. eigenvalues -- -0.83091 -0.82339 -0.80556 -0.78316 -0.77312 Alpha occ. eigenvalues -- -0.76200 -0.74459 -0.73916 -0.67965 -0.66775 Alpha occ. eigenvalues -- -0.65368 -0.63846 -0.63436 -0.62291 -0.61052 Alpha occ. eigenvalues -- -0.60103 -0.59464 -0.56825 -0.56642 -0.54971 Alpha occ. eigenvalues -- -0.54067 -0.53860 -0.52871 -0.51903 -0.50351 Alpha occ. eigenvalues -- -0.49361 -0.48625 -0.48294 -0.47674 -0.46776 Alpha occ. eigenvalues -- -0.46636 -0.46336 -0.45589 -0.44836 -0.44498 Alpha occ. eigenvalues -- -0.44385 -0.44085 -0.43378 -0.43149 -0.42867 Alpha occ. eigenvalues -- -0.41840 -0.41556 -0.40692 -0.40518 -0.39100 Alpha occ. eigenvalues -- -0.38813 -0.38590 -0.38335 -0.37735 -0.37224 Alpha occ. eigenvalues -- -0.36424 -0.36140 -0.35478 -0.35400 -0.34697 Alpha occ. eigenvalues -- -0.33481 -0.32757 -0.31063 -0.30390 -0.29369 Alpha occ. eigenvalues -- -0.29011 -0.28620 -0.27783 -0.27576 -0.27078 Alpha occ. eigenvalues -- -0.25925 -0.24915 -0.24047 Alpha virt. eigenvalues -- -0.07192 -0.04422 -0.02887 -0.02383 -0.00912 Alpha virt. eigenvalues -- -0.00430 0.00758 0.02492 0.03152 0.05508 Alpha virt. eigenvalues -- 0.06692 0.07479 0.08758 0.09438 0.09653 Alpha virt. eigenvalues -- 0.10672 0.11267 0.12034 0.12446 0.12896 Alpha virt. eigenvalues -- 0.13864 0.13949 0.14467 0.14720 0.15489 Alpha virt. eigenvalues -- 0.15849 0.16069 0.16511 0.16670 0.16972 Alpha virt. eigenvalues -- 0.17239 0.18172 0.18537 0.19432 0.20113 Alpha virt. eigenvalues -- 0.21231 0.21644 0.22064 0.22393 0.23483 Alpha virt. eigenvalues -- 0.24382 0.24769 0.25344 0.25825 0.26624 Alpha virt. eigenvalues -- 0.27659 0.28851 0.29127 0.30319 0.31156 Alpha virt. eigenvalues -- 0.31552 0.32314 0.32764 0.33609 0.35018 Alpha virt. eigenvalues -- 0.35522 0.37038 0.37613 0.38805 0.39483 Alpha virt. eigenvalues -- 0.41867 0.42200 0.42904 0.45813 0.46454 Alpha virt. eigenvalues -- 0.47450 0.48042 0.48663 0.49353 0.49959 Alpha virt. eigenvalues -- 0.50480 0.51308 0.51722 0.52052 0.52421 Alpha virt. eigenvalues -- 0.53304 0.53491 0.53660 0.54492 0.54756 Alpha virt. eigenvalues -- 0.55180 0.55792 0.56253 0.56656 0.57070 Alpha virt. eigenvalues -- 0.57180 0.57659 0.57822 0.58298 0.58526 Alpha virt. eigenvalues -- 0.59128 0.59395 0.59570 0.60618 0.60976 Alpha virt. eigenvalues -- 0.62120 0.62167 0.63505 0.63817 0.64215 Alpha virt. eigenvalues -- 0.64518 0.65194 0.65908 0.66459 0.66721 Alpha virt. eigenvalues -- 0.68463 0.69128 0.69420 0.70110 0.71248 Alpha virt. eigenvalues -- 0.71658 0.72228 0.72791 0.73793 0.75283 Alpha virt. eigenvalues -- 0.75424 0.75948 0.76751 0.76965 0.77384 Alpha virt. eigenvalues -- 0.77849 0.78129 0.78869 0.79374 0.80231 Alpha virt. eigenvalues -- 0.80311 0.80682 0.81077 0.81695 0.82226 Alpha virt. eigenvalues -- 0.82696 0.83234 0.83506 0.83851 0.84695 Alpha virt. eigenvalues -- 0.85102 0.85956 0.86411 0.86696 0.87095 Alpha virt. eigenvalues -- 0.87353 0.87802 0.88445 0.89190 0.90303 Alpha virt. eigenvalues -- 0.90856 0.90945 0.92268 0.92765 0.93055 Alpha virt. eigenvalues -- 0.94024 0.94755 0.95124 0.96420 0.96792 Alpha virt. eigenvalues -- 0.98496 0.98784 0.99857 1.00446 1.00936 Alpha virt. eigenvalues -- 1.01527 1.03391 1.05371 1.07296 1.08334 Alpha virt. eigenvalues -- 1.09193 1.09568 1.10061 1.10545 1.11752 Alpha virt. eigenvalues -- 1.12480 1.13518 1.15157 1.16046 1.16380 Alpha virt. eigenvalues -- 1.17953 1.18824 1.19373 1.19535 1.21147 Alpha virt. eigenvalues -- 1.21670 1.22328 1.23482 1.25707 1.26343 Alpha virt. eigenvalues -- 1.26760 1.27523 1.28003 1.29493 1.30885 Alpha virt. eigenvalues -- 1.32074 1.33135 1.33560 1.34441 1.35169 Alpha virt. eigenvalues -- 1.35585 1.36280 1.36620 1.37138 1.37435 Alpha virt. eigenvalues -- 1.37624 1.38504 1.39358 1.39667 1.41657 Alpha virt. eigenvalues -- 1.42349 1.42546 1.43184 1.44611 1.45536 Alpha virt. eigenvalues -- 1.46157 1.47375 1.48216 1.49359 1.49814 Alpha virt. eigenvalues -- 1.50350 1.51249 1.52425 1.52653 1.53572 Alpha virt. eigenvalues -- 1.54850 1.55925 1.58271 1.59153 1.61618 Alpha virt. eigenvalues -- 1.62443 1.64970 1.65511 1.67159 1.68331 Alpha virt. eigenvalues -- 1.69074 1.71985 1.73839 1.74096 1.74771 Alpha virt. eigenvalues -- 1.75723 1.76283 1.76725 1.77753 1.78600 Alpha virt. eigenvalues -- 1.79216 1.79523 1.80842 1.81215 1.81800 Alpha virt. eigenvalues -- 1.82137 1.83209 1.83343 1.84722 1.85268 Alpha virt. eigenvalues -- 1.85705 1.87011 1.87659 1.88403 1.89507 Alpha virt. eigenvalues -- 1.90422 1.90805 1.91885 1.92240 1.92543 Alpha virt. eigenvalues -- 1.92779 1.93301 1.93561 1.94112 1.95217 Alpha virt. eigenvalues -- 1.95571 1.95900 1.96269 1.96974 1.97382 Alpha virt. eigenvalues -- 1.99047 1.99966 2.01467 2.01796 2.03714 Alpha virt. eigenvalues -- 2.03962 2.05036 2.05540 2.05905 2.06727 Alpha virt. eigenvalues -- 2.08026 2.08531 2.09224 2.09979 2.10248 Alpha virt. eigenvalues -- 2.10603 2.12236 2.13259 2.13728 2.15224 Alpha virt. eigenvalues -- 2.15594 2.17085 2.19636 2.20878 2.21445 Alpha virt. eigenvalues -- 2.21955 2.22943 2.23413 2.25130 2.25360 Alpha virt. eigenvalues -- 2.26194 2.27268 2.27812 2.28293 2.28987 Alpha virt. eigenvalues -- 2.29404 2.31041 2.31195 2.31384 2.32136 Alpha virt. eigenvalues -- 2.33704 2.33964 2.34870 2.35205 2.35841 Alpha virt. eigenvalues -- 2.38059 2.38375 2.39148 2.39284 2.39775 Alpha virt. eigenvalues -- 2.40083 2.41999 2.42936 2.43680 2.44738 Alpha virt. eigenvalues -- 2.46146 2.47426 2.47889 2.48611 2.48962 Alpha virt. eigenvalues -- 2.49566 2.50308 2.50908 2.52097 2.52851 Alpha virt. eigenvalues -- 2.54504 2.55707 2.56582 2.56752 2.57828 Alpha virt. eigenvalues -- 2.58077 2.58826 2.60857 2.61324 2.62470 Alpha virt. eigenvalues -- 2.62814 2.63377 2.63807 2.64504 2.64752 Alpha virt. eigenvalues -- 2.65258 2.67501 2.67649 2.68814 2.69318 Alpha virt. eigenvalues -- 2.70377 2.71743 2.73217 2.74234 2.74439 Alpha virt. eigenvalues -- 2.76183 2.76981 2.78503 2.80010 2.81336 Alpha virt. eigenvalues -- 2.82043 2.82983 2.83275 2.85147 2.86778 Alpha virt. eigenvalues -- 2.88127 2.89623 2.90178 2.91940 2.92908 Alpha virt. eigenvalues -- 2.95012 2.95725 3.00597 3.02027 3.04141 Alpha virt. eigenvalues -- 3.04341 3.05165 3.06603 3.07410 3.11112 Alpha virt. eigenvalues -- 3.12479 3.16035 3.16971 3.18085 3.20094 Alpha virt. eigenvalues -- 3.21467 3.23833 3.25299 3.27906 3.31968 Alpha virt. eigenvalues -- 3.34564 3.34898 3.37010 3.38123 3.44004 Alpha virt. eigenvalues -- 3.45346 3.46526 3.47439 3.48331 3.49745 Alpha virt. eigenvalues -- 3.50640 3.55840 3.57243 3.76015 3.77391 Alpha virt. eigenvalues -- 3.81676 3.93150 4.01921 4.03909 4.04098 Alpha virt. eigenvalues -- 4.07399 4.09230 4.10567 4.12771 4.13457 Alpha virt. eigenvalues -- 4.16801 4.19787 4.22143 4.24335 4.29073 Alpha virt. eigenvalues -- 4.31971 4.36040 4.37857 4.40759 4.42067 Alpha virt. eigenvalues -- 4.43095 4.45287 4.50274 4.61506 4.62259 Alpha virt. eigenvalues -- 4.65575 4.73136 4.83280 4.88825 5.25758 Alpha virt. eigenvalues -- 5.69810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.357600 -0.000065 0.000000 -0.000401 -0.000006 -0.000002 2 F -0.000065 9.104467 0.000000 0.000017 -0.000033 -0.000001 3 F 0.000000 0.000000 9.084511 0.000000 0.000000 0.000000 4 O -0.000401 0.000017 0.000000 8.219886 -0.002275 0.003038 5 N -0.000006 -0.000033 0.000000 -0.002275 6.682952 0.283891 6 N -0.000002 -0.000001 0.000000 0.003038 0.283891 6.789910 7 N 0.000000 0.000000 0.000000 -0.000035 -0.075529 -0.063108 8 N -0.081013 0.000000 0.000000 -0.015136 -0.000013 -0.000032 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000269 -0.108810 0.461970 11 C 0.000000 -0.000022 0.000000 0.000478 0.375503 -0.102369 12 C 0.001326 -0.006831 0.000000 -0.056569 0.257636 -0.050798 13 C 0.001162 0.001541 -0.000028 0.229744 -0.049292 -0.002225 14 C -0.055474 -0.007351 0.000000 -0.043238 0.003486 0.000012 15 C 0.000618 -0.000119 0.000000 -0.005839 -0.000078 0.000000 16 C 0.296663 0.000258 0.000000 -0.009916 0.000108 -0.000043 17 C 0.304131 0.000000 0.000000 -0.000035 0.000000 0.000001 18 C -0.075529 0.000000 0.000000 0.000428 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004073 0.000000 0.000000 0.000077 0.000000 -0.000003 21 C 0.000281 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 0.000048 0.000000 0.000000 -0.000099 0.000000 0.000002 26 C -0.000200 -0.059878 0.003457 -0.046283 -0.003053 -0.000076 27 C 0.000003 0.002802 -0.038570 -0.007673 0.000952 0.000028 28 C 0.000000 -0.000047 0.291151 0.000740 -0.000013 0.000001 29 C 0.000000 0.002815 -0.043621 -0.000005 0.000011 0.000000 30 C -0.000001 -0.042673 0.003247 -0.000062 -0.000007 0.000001 31 C -0.000027 0.277502 0.000112 0.002946 -0.001069 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005716 -0.050726 33 H 0.000000 -0.000026 0.000000 0.000017 -0.046199 0.003715 34 H 0.001093 0.000001 0.000000 0.280526 -0.000597 0.002557 35 H -0.001921 0.016634 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0.000000 0.000000 0.000000 12 C 0.000005 0.355493 0.367203 0.000427 -0.000068 0.000070 13 C -0.000134 -0.030424 -0.033164 -0.006709 0.004356 -0.008239 14 C 0.000000 0.001352 -0.009989 -0.033300 -0.029420 -0.028544 15 C 0.000001 -0.000134 0.000057 0.383318 0.377880 0.378249 16 C 0.000000 0.000293 0.006616 -0.008572 -0.003294 0.005354 17 C 0.000000 0.000001 -0.000128 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000567 0.000032 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 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 0.006125 -0.009105 0.005261 -0.001672 0.000071 0.008082 27 C 0.000236 -0.000143 -0.000084 0.000462 0.000016 0.000344 28 C 0.003349 0.000007 0.000001 -0.000002 0.000001 -0.000094 29 C -0.032400 -0.000014 0.000000 -0.000001 0.000000 -0.000021 30 C 0.359690 0.000164 0.000000 0.000004 0.000000 -0.000021 31 C -0.030866 0.000216 0.000118 0.000047 0.000072 0.001746 32 H 0.000000 0.000006 -0.000018 0.000000 0.000000 0.000000 33 H 0.000015 0.001158 -0.000116 0.000000 0.000000 0.000000 34 H 0.000000 0.000052 0.002609 0.000008 -0.000045 -0.000033 35 H 0.000002 0.001011 0.000192 0.005112 -0.003225 -0.003417 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000069 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000067 0.000003 -0.000001 42 H -0.005963 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.576964 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.576949 -0.024036 -0.000014 0.000000 -0.000006 45 H 0.000000 -0.024036 0.561020 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000014 -0.000009 0.566928 -0.028551 -0.026319 47 H 0.000000 0.000000 -0.000003 -0.028551 0.592596 -0.028436 48 H -0.000001 -0.000006 -0.000005 -0.026319 -0.028436 0.577629 Mulliken charges: 1 1 S 0.276385 2 F -0.304412 3 F -0.298248 4 O -0.583752 5 N -0.258555 6 N -0.284236 7 N -0.479684 8 N -0.512909 9 N -0.499704 10 C 0.214552 11 C 0.278800 12 C -0.069883 13 C 0.272882 14 C -0.123106 15 C -0.308473 16 C 0.088108 17 C -0.343429 18 C 0.269083 19 C 0.246882 20 C 0.103154 21 C -0.128385 22 C -0.088636 23 C 0.101579 24 C -0.084527 25 C -0.116294 26 C -0.003015 27 C -0.157362 28 C 0.358701 29 C -0.140987 30 C -0.136113 31 C 0.306074 32 H 0.120212 33 H 0.138220 34 H 0.336829 35 H 0.124625 36 H 0.156960 37 H 0.106821 38 H 0.125101 39 H 0.126928 40 H 0.124297 41 H 0.143031 42 H 0.122788 43 H 0.122959 44 H 0.138573 45 H 0.146818 46 H 0.132327 47 H 0.115309 48 H 0.123711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276385 2 F -0.304412 3 F -0.298248 4 O -0.246923 5 N -0.258555 6 N -0.284236 7 N -0.479684 8 N -0.512909 9 N -0.499704 10 C 0.334765 11 C 0.417020 12 C 0.215508 13 C 0.272882 14 C 0.001520 15 C 0.062874 16 C 0.088108 17 C -0.186469 18 C 0.269083 19 C 0.246882 20 C 0.103154 21 C -0.021564 22 C 0.036465 23 C 0.101579 24 C 0.042401 25 C 0.008003 26 C -0.003015 27 C -0.014331 28 C 0.358701 29 C -0.018199 30 C -0.013154 31 C 0.306074 APT charges: 1 1 S -0.172452 2 F -0.556422 3 F -0.582527 4 O -0.782375 5 N -0.306840 6 N -0.268486 7 N -0.553498 8 N -0.643127 9 N -0.479836 10 C 0.259430 11 C 0.352454 12 C 0.283096 13 C 0.574732 14 C 0.000561 15 C 0.002816 16 C 0.433223 17 C -0.060940 18 C 0.170015 19 C 0.353334 20 C 0.263347 21 C -0.158892 22 C 0.051876 23 C -0.075498 24 C 0.075188 25 C -0.166221 26 C -0.029712 27 C -0.133245 28 C 0.610019 29 C -0.081875 30 C -0.031569 31 C 0.434287 32 H 0.056534 33 H 0.083935 34 H 0.464171 35 H 0.015495 36 H 0.104845 37 H 0.046075 38 H 0.049133 39 H 0.051573 40 H 0.075164 41 H 0.125591 42 H 0.067727 43 H 0.065422 44 H 0.019241 45 H -0.002655 46 H 0.025802 47 H -0.014572 48 H -0.014343 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.172452 2 F -0.556422 3 F -0.582527 4 O -0.318204 5 N -0.306840 6 N -0.268486 7 N -0.553498 8 N -0.643127 9 N -0.479836 10 C 0.315964 11 C 0.436390 12 C 0.299682 13 C 0.574732 14 C 0.016056 15 C -0.000297 16 C 0.433223 17 C 0.043905 18 C 0.170015 19 C 0.353334 20 C 0.263347 21 C -0.112817 22 C 0.101008 23 C -0.075498 24 C 0.126761 25 C -0.091057 26 C -0.029712 27 C -0.007654 28 C 0.610019 29 C -0.014148 30 C 0.033853 31 C 0.434287 Electronic spatial extent (au): = 100125.6032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2467 Y= 0.4220 Z= -2.8126 Tot= 9.6742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1377 YY= -196.5423 ZZ= -225.2672 XY= -75.2944 XZ= -71.4046 YZ= -7.3803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5113 YY= 10.1068 ZZ= -18.6181 XY= -75.2944 XZ= -71.4046 YZ= -7.3803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -270.5067 YYY= -5072.7585 ZZZ= -3780.3612 XYY= -800.9146 XXY= -1656.1078 XXZ= -1184.8586 XZZ= -826.7307 YZZ= -1546.2274 YYZ= -1201.4021 XYZ= -435.4669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4039.4642 YYYY= -92896.8119 ZZZZ= -57273.8492 XXXY= -1990.8957 XXXZ= -2583.3129 YYYX= -9668.1165 YYYZ= -26899.9397 ZZZX= -10618.8202 ZZZY= -23579.4594 XXYY= -15925.3524 XXZZ= -10561.5228 YYZZ= -21670.9240 XXYZ= -8304.7256 YYXZ= -3968.0247 ZZXY= -4369.7157 N-N= 3.103345305063D+03 E-N=-1.040756417500D+04 KE= 1.781569547597D+03 Exact polarizability: 340.865 -55.758 226.654 41.625 -89.286 386.894 Approx polarizability: 527.850-104.177 308.079 35.386-101.681 501.228 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1659 -1.5705 -0.0016 -0.0013 0.0019 2.6369 Low frequencies --- 14.3978 23.5004 25.9553 Diagonal vibrational polarizability: 61.9438409 76.7102006 75.1288449 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 -- 14.3927 23.4649 25.9428 Red. masses -- 8.7586 6.4353 4.4034 Frc consts -- 0.0011 0.0021 0.0017 IR Inten -- 0.1947 0.1883 0.1468 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.00 0.08 0.03 0.03 0.00 -0.02 2 9 -0.01 -0.07 -0.06 -0.04 -0.06 -0.10 -0.01 -0.03 0.04 3 9 0.06 -0.05 0.04 0.07 -0.04 0.05 -0.01 0.12 -0.02 4 8 0.04 0.07 0.06 -0.03 0.05 0.03 0.02 -0.04 -0.04 5 7 -0.07 0.12 -0.06 -0.06 0.00 0.06 0.00 -0.04 0.00 6 7 -0.04 0.20 -0.07 -0.18 0.01 0.20 0.04 -0.05 -0.04 7 7 -0.16 0.20 -0.12 0.07 -0.11 0.16 -0.03 0.01 -0.01 8 7 0.03 0.00 0.03 -0.02 0.01 -0.02 0.01 -0.05 -0.02 9 7 -0.08 -0.28 -0.04 0.08 0.00 -0.13 -0.05 0.02 0.07 10 6 -0.10 0.24 -0.10 -0.10 -0.05 0.26 0.01 -0.02 -0.04 11 6 -0.14 0.12 -0.09 0.09 -0.08 0.04 -0.04 0.00 0.02 12 6 -0.03 0.05 -0.02 -0.09 0.04 -0.04 0.02 -0.06 0.01 13 6 0.02 0.02 0.02 -0.04 0.02 -0.01 0.01 -0.04 -0.02 14 6 0.04 0.00 0.03 -0.03 0.01 -0.01 0.02 -0.05 -0.03 15 6 0.08 -0.03 0.06 -0.01 0.00 0.00 0.04 -0.05 -0.03 16 6 0.04 0.03 0.04 -0.03 0.02 -0.01 0.02 -0.05 -0.03 17 6 0.05 0.10 0.06 0.01 0.08 0.02 0.02 0.02 -0.01 18 6 0.04 0.04 0.04 0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 -0.06 -0.22 -0.02 0.07 0.01 -0.10 -0.04 0.01 0.06 20 6 0.02 -0.01 0.03 0.01 0.03 -0.03 0.01 0.00 0.00 21 6 0.04 0.00 0.03 0.09 0.12 -0.01 0.08 0.21 0.03 22 6 0.01 -0.07 0.02 0.11 0.12 -0.03 0.07 0.21 0.05 23 6 -0.03 -0.14 0.00 0.05 0.02 -0.08 -0.02 0.01 0.04 24 6 -0.05 -0.15 -0.01 -0.03 -0.07 -0.10 -0.09 -0.20 0.01 25 6 -0.02 -0.09 0.01 -0.05 -0.06 -0.07 -0.08 -0.20 -0.01 26 6 0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 27 6 0.04 -0.01 0.03 0.01 -0.01 0.02 0.00 0.04 -0.02 28 6 0.04 -0.06 0.02 0.04 -0.04 0.01 -0.01 0.08 -0.01 29 6 0.03 -0.10 -0.02 0.04 -0.08 -0.04 -0.02 0.09 0.02 30 6 0.01 -0.11 -0.05 0.01 -0.08 -0.07 -0.03 0.05 0.04 31 6 0.01 -0.07 -0.03 -0.01 -0.05 -0.06 -0.01 0.01 0.02 32 1 -0.09 0.31 -0.12 -0.16 -0.05 0.38 0.03 -0.03 -0.07 33 1 -0.18 0.07 -0.09 0.20 -0.10 -0.07 -0.07 0.01 0.05 34 1 0.03 0.06 0.05 -0.05 0.04 0.03 0.04 -0.04 -0.04 35 1 0.03 -0.03 0.01 -0.04 -0.01 -0.02 0.02 -0.06 -0.03 36 1 0.06 0.14 0.08 0.03 0.11 0.04 0.03 0.03 0.00 37 1 0.07 0.06 0.05 0.14 0.20 0.02 0.16 0.37 0.03 38 1 0.03 -0.06 0.02 0.17 0.19 -0.02 0.13 0.38 0.06 39 1 -0.08 -0.21 -0.02 -0.08 -0.15 -0.13 -0.16 -0.35 0.01 40 1 -0.04 -0.10 0.01 -0.11 -0.13 -0.09 -0.14 -0.35 -0.03 41 1 0.05 0.02 0.06 0.01 0.02 0.05 0.01 0.04 -0.04 42 1 0.03 -0.14 -0.03 0.06 -0.10 -0.04 -0.03 0.12 0.03 43 1 0.00 -0.15 -0.07 0.01 -0.11 -0.11 -0.04 0.05 0.06 44 1 -0.06 0.00 -0.03 -0.04 0.06 -0.13 0.00 -0.06 0.04 45 1 0.00 0.07 -0.01 -0.18 0.07 -0.05 0.04 -0.08 0.01 46 1 0.09 0.00 0.09 0.00 0.01 0.01 0.04 -0.04 -0.02 47 1 0.09 -0.05 0.08 0.00 -0.02 0.01 0.04 -0.05 -0.04 48 1 0.08 -0.06 0.06 -0.02 -0.02 0.00 0.06 -0.05 -0.03 4 5 6 A A A Frequencies -- 32.8408 36.2203 47.6197 Red. masses -- 7.2349 10.2313 7.1198 Frc consts -- 0.0046 0.0079 0.0095 IR Inten -- 1.8574 0.5343 0.4395 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.03 -0.01 0.08 0.07 0.06 0.22 0.02 2 9 0.08 0.08 0.00 -0.13 -0.21 -0.09 0.03 -0.02 0.03 3 9 0.11 -0.11 0.13 0.21 0.35 0.16 -0.02 0.00 -0.06 4 8 -0.07 -0.08 0.07 -0.06 -0.06 -0.01 0.02 -0.09 -0.06 5 7 -0.01 0.00 -0.01 -0.01 -0.06 -0.07 -0.02 -0.08 0.04 6 7 0.07 -0.02 -0.11 0.00 -0.07 -0.09 0.04 -0.16 -0.06 7 7 -0.11 0.09 -0.06 0.05 -0.16 -0.18 -0.14 0.11 0.20 8 7 -0.09 -0.02 0.00 -0.04 -0.01 0.03 -0.03 -0.11 -0.05 9 7 0.16 0.14 -0.14 0.03 -0.02 -0.05 0.04 0.08 -0.03 10 6 0.01 0.03 -0.14 0.04 -0.13 -0.15 -0.03 -0.05 0.04 11 6 -0.12 0.07 0.03 0.03 -0.11 -0.13 -0.13 0.08 0.19 12 6 0.00 -0.03 0.06 -0.03 -0.03 -0.04 0.00 -0.12 0.01 13 6 -0.03 -0.03 0.05 -0.05 -0.05 -0.01 0.02 -0.08 -0.03 14 6 -0.07 0.03 0.03 -0.06 -0.03 0.02 0.02 -0.10 -0.06 15 6 -0.14 0.06 0.00 -0.07 -0.05 0.05 0.07 -0.12 -0.02 16 6 -0.09 0.00 0.02 -0.04 0.00 0.04 0.00 -0.04 -0.04 17 6 -0.07 -0.06 0.01 0.00 0.09 0.07 0.03 0.22 0.04 18 6 -0.08 -0.05 0.00 -0.02 0.04 0.05 -0.01 0.03 -0.01 19 6 0.10 0.09 -0.11 0.02 -0.01 -0.03 0.02 0.05 -0.03 20 6 -0.05 -0.04 -0.03 -0.01 0.02 0.03 -0.03 0.00 -0.01 21 6 0.03 0.03 -0.01 -0.03 -0.06 0.02 -0.05 -0.08 -0.02 22 6 0.07 0.06 -0.04 -0.02 -0.07 0.01 -0.04 -0.07 -0.03 23 6 0.04 0.03 -0.08 0.01 0.00 -0.01 0.00 0.02 -0.02 24 6 -0.04 -0.05 -0.10 0.02 0.08 0.00 0.02 0.08 -0.01 25 6 -0.09 -0.08 -0.08 0.01 0.09 0.02 0.01 0.07 -0.01 26 6 0.03 -0.02 0.06 -0.04 -0.04 -0.01 0.02 -0.04 -0.02 27 6 0.04 -0.07 0.09 0.05 0.10 0.06 0.01 -0.04 -0.04 28 6 0.10 -0.06 0.10 0.11 0.18 0.09 -0.01 -0.01 -0.03 29 6 0.16 0.00 0.07 0.08 0.12 0.06 0.00 0.02 0.00 30 6 0.15 0.04 0.04 -0.01 -0.03 -0.01 0.01 0.02 0.02 31 6 0.09 0.03 0.03 -0.06 -0.10 -0.04 0.02 -0.02 0.01 32 1 0.06 0.03 -0.22 0.05 -0.16 -0.18 -0.01 -0.07 0.00 33 1 -0.21 0.10 0.11 0.03 -0.12 -0.14 -0.20 0.17 0.30 34 1 -0.11 -0.08 0.06 -0.06 -0.04 0.00 0.02 -0.11 -0.07 35 1 -0.04 0.08 0.04 -0.06 -0.04 0.02 0.02 -0.11 -0.10 36 1 -0.07 -0.08 0.01 0.01 0.15 0.09 0.05 0.37 0.08 37 1 0.05 0.06 0.02 -0.05 -0.13 0.04 -0.08 -0.16 -0.02 38 1 0.14 0.12 -0.02 -0.03 -0.14 0.00 -0.06 -0.13 -0.03 39 1 -0.07 -0.08 -0.14 0.04 0.14 -0.01 0.04 0.14 -0.01 40 1 -0.15 -0.14 -0.09 0.03 0.16 0.03 0.02 0.12 0.00 41 1 -0.01 -0.11 0.11 0.08 0.15 0.08 0.00 -0.06 -0.07 42 1 0.21 0.00 0.08 0.13 0.19 0.08 -0.01 0.04 0.00 43 1 0.19 0.08 0.02 -0.03 -0.08 -0.03 0.01 0.03 0.04 44 1 -0.02 -0.04 0.09 -0.02 -0.02 -0.06 -0.01 -0.13 0.04 45 1 0.05 -0.04 0.06 -0.03 0.01 -0.03 0.01 -0.17 0.00 46 1 -0.16 0.01 -0.03 -0.08 -0.06 0.06 0.06 -0.12 0.03 47 1 -0.16 0.09 -0.01 -0.08 -0.04 0.06 0.06 -0.11 -0.05 48 1 -0.14 0.08 0.00 -0.07 -0.07 0.04 0.12 -0.14 -0.03 7 8 9 A A A Frequencies -- 59.1362 66.3649 77.2728 Red. masses -- 7.3600 6.1054 6.0934 Frc consts -- 0.0152 0.0158 0.0214 IR Inten -- 2.2656 0.3951 0.3714 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 0.01 0.04 0.01 0.07 0.03 0.10 2 9 0.03 0.04 0.07 -0.07 -0.10 -0.05 -0.01 0.07 -0.11 3 9 -0.04 0.00 -0.03 0.02 0.06 0.01 0.04 -0.03 0.01 4 8 0.04 0.01 0.02 0.02 0.07 0.02 -0.09 -0.02 -0.06 5 7 0.00 0.01 -0.02 0.07 0.06 0.02 -0.04 0.00 -0.04 6 7 -0.08 0.20 0.13 0.11 -0.06 -0.07 -0.06 -0.03 -0.02 7 7 0.04 -0.09 -0.18 0.07 0.08 0.09 -0.03 0.02 0.05 8 7 -0.03 -0.13 -0.03 0.00 0.00 0.01 0.04 -0.05 -0.05 9 7 0.11 0.26 0.06 0.07 0.19 0.06 -0.08 0.04 0.25 10 6 -0.05 0.13 0.03 0.11 -0.05 -0.02 -0.06 -0.01 0.03 11 6 0.07 -0.16 -0.20 0.05 0.14 0.11 -0.02 0.03 0.00 12 6 0.01 -0.02 0.02 0.04 0.10 0.00 -0.05 0.02 -0.07 13 6 0.02 -0.01 0.02 0.02 0.08 0.02 -0.07 0.00 -0.05 14 6 0.03 -0.03 -0.01 0.02 0.09 0.04 -0.09 0.05 0.01 15 6 0.07 -0.03 0.00 -0.01 0.10 0.02 -0.25 0.10 -0.05 16 6 0.01 -0.03 -0.01 0.02 0.06 0.03 0.01 0.00 0.01 17 6 -0.01 0.03 0.00 -0.03 -0.07 -0.02 0.11 -0.03 0.03 18 6 -0.04 -0.10 -0.03 -0.03 -0.07 -0.02 0.09 -0.07 -0.04 19 6 0.04 0.10 0.03 0.02 0.07 0.02 -0.01 -0.01 0.13 20 6 -0.07 -0.15 -0.03 -0.05 -0.12 -0.02 0.09 -0.07 -0.04 21 6 -0.08 -0.16 -0.03 -0.05 -0.10 -0.02 0.05 -0.06 -0.05 22 6 -0.06 -0.10 -0.02 -0.04 -0.07 -0.01 0.01 -0.04 0.00 23 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.04 -0.05 0.05 24 6 -0.04 -0.09 -0.01 -0.05 -0.11 -0.01 0.09 -0.07 0.06 25 6 -0.07 -0.15 -0.02 -0.06 -0.15 -0.02 0.11 -0.08 0.01 26 6 0.01 0.00 0.02 0.01 0.04 0.01 -0.05 0.00 -0.06 27 6 -0.01 -0.01 -0.01 0.04 0.09 0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.01 0.06 0.04 -0.10 -0.15 -0.07 0.09 0.07 -0.03 30 6 0.01 0.07 0.06 -0.12 -0.19 -0.08 0.07 0.09 -0.06 31 6 0.02 0.03 0.05 -0.06 -0.08 -0.04 0.00 0.05 -0.07 32 1 -0.10 0.25 0.11 0.14 -0.13 -0.07 -0.07 -0.03 0.06 33 1 0.14 -0.32 -0.34 0.01 0.24 0.19 -0.01 0.05 0.00 34 1 0.01 -0.06 -0.01 0.03 0.08 0.02 -0.09 -0.04 -0.07 35 1 0.03 -0.04 -0.03 0.02 0.10 0.06 -0.08 0.11 0.12 36 1 -0.02 0.10 0.01 -0.04 -0.11 -0.04 0.15 -0.03 0.06 37 1 -0.09 -0.18 -0.04 -0.05 -0.09 -0.03 0.04 -0.05 -0.08 38 1 -0.05 -0.08 -0.02 -0.03 -0.03 -0.01 -0.03 -0.03 -0.01 39 1 -0.03 -0.07 0.00 -0.05 -0.11 0.00 0.10 -0.06 0.10 40 1 -0.07 -0.16 -0.02 -0.07 -0.17 -0.02 0.16 -0.09 0.02 41 1 -0.01 -0.04 -0.03 0.09 0.18 0.06 -0.08 -0.07 -0.02 42 1 -0.02 0.08 0.04 -0.14 -0.23 -0.10 0.14 0.10 -0.01 43 1 0.02 0.10 0.09 -0.18 -0.29 -0.12 0.12 0.14 -0.07 44 1 -0.02 -0.04 0.06 0.07 0.12 -0.04 -0.03 0.03 -0.09 45 1 0.07 -0.02 0.03 -0.01 0.12 0.00 -0.08 0.03 -0.07 46 1 0.07 -0.02 0.02 -0.01 0.10 -0.02 -0.26 0.05 -0.19 47 1 0.08 -0.04 -0.02 0.00 0.10 0.04 -0.26 0.13 0.02 48 1 0.10 -0.04 0.00 -0.05 0.11 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 88.7351 106.5741 140.9881 Red. masses -- 5.4442 5.7485 5.9568 Frc consts -- 0.0253 0.0385 0.0698 IR Inten -- 0.0334 0.1054 3.5555 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.02 -0.06 0.00 0.05 2 9 0.01 -0.10 0.03 -0.01 0.00 -0.09 -0.04 -0.09 0.01 3 9 0.01 0.09 -0.06 -0.01 -0.01 -0.09 -0.03 -0.03 0.01 4 8 0.00 -0.18 -0.08 0.01 0.03 -0.05 -0.01 0.00 0.04 5 7 0.14 -0.07 -0.06 0.00 0.01 -0.09 0.06 0.00 -0.05 6 7 0.08 0.11 0.07 -0.04 -0.04 -0.07 0.04 0.00 -0.03 7 7 -0.01 0.16 0.09 0.02 0.05 0.08 0.04 0.06 0.04 8 7 -0.02 0.03 0.02 0.02 0.10 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 -0.24 0.08 0.23 10 6 -0.01 0.24 0.15 -0.02 -0.02 0.04 0.03 0.03 0.03 11 6 0.08 -0.03 -0.03 0.04 0.07 0.00 0.06 0.03 -0.01 12 6 0.15 -0.09 -0.02 -0.02 0.05 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.08 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.03 0.03 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.21 0.05 0.00 0.06 -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 0.00 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.01 -0.02 0.03 0.09 -0.01 0.01 -0.02 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 0.03 0.00 -0.09 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.02 0.01 -0.03 -0.07 0.08 0.08 -0.01 -0.13 23 6 -0.01 0.02 0.00 -0.04 -0.07 0.05 0.07 0.00 -0.16 24 6 -0.01 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 -0.02 -0.05 0.01 27 6 0.02 -0.03 -0.05 -0.05 -0.07 -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 -0.03 0.00 -0.01 0.08 0.16 -0.02 0.03 0.06 0.06 30 6 -0.03 -0.05 0.01 0.08 0.15 -0.02 0.02 0.05 0.05 31 6 0.00 -0.08 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.07 0.39 0.26 -0.05 -0.06 0.08 0.01 0.04 0.05 33 1 0.11 -0.14 -0.11 0.07 0.12 -0.01 0.07 0.04 -0.02 34 1 -0.01 -0.15 -0.07 0.07 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.12 0.07 0.00 -0.07 0.00 -0.02 -0.07 -0.11 36 1 -0.03 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.08 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.00 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.04 -0.02 -0.07 -0.08 -0.13 -0.13 -0.04 -0.08 0.00 42 1 -0.05 0.03 0.00 0.14 0.25 0.01 0.06 0.12 0.08 43 1 -0.05 -0.06 0.03 0.13 0.23 0.01 0.04 0.08 0.07 44 1 0.13 -0.08 0.04 0.02 0.06 -0.21 0.05 0.05 -0.06 45 1 0.21 -0.10 -0.01 -0.09 0.11 -0.13 0.01 0.07 -0.02 46 1 -0.27 -0.05 -0.06 0.07 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.03 0.06 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.23 0.07 0.01 0.08 -0.21 0.13 0.29 -0.27 0.13 13 14 15 A A A Frequencies -- 152.6826 159.7315 173.3993 Red. masses -- 8.4079 7.9608 7.4261 Frc consts -- 0.1155 0.1197 0.1316 IR Inten -- 6.3879 1.0821 1.7076 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 0.16 0.30 0.05 0.07 0.24 -0.02 -0.20 0.09 -0.15 3 9 0.11 0.18 0.04 0.08 0.12 0.05 0.01 -0.13 0.23 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.03 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.10 -0.03 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.06 0.07 0.04 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.08 0.00 0.06 0.02 -0.03 0.07 -0.05 -0.01 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.09 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.03 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.01 -0.09 0.09 0.10 -0.11 0.12 0.16 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.06 -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 -0.05 -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 -0.13 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.06 0.09 0.19 0.07 -0.06 -0.06 0.03 24 6 -0.04 -0.11 -0.06 0.07 0.13 0.06 -0.02 -0.05 0.04 25 6 0.00 0.01 -0.02 0.00 -0.04 0.02 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.09 0.02 0.00 0.01 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.10 -0.02 0.04 -0.06 31 6 0.02 0.04 -0.03 -0.02 0.05 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.02 0.04 0.07 0.04 0.22 0.07 33 1 -0.08 -0.12 -0.01 0.08 0.02 -0.04 0.06 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 0.00 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.09 -0.04 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.06 40 1 0.00 0.06 -0.02 -0.01 -0.10 0.02 0.06 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.01 -0.17 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.09 -0.19 -0.12 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.04 0.09 0.02 0.20 45 1 0.05 -0.15 0.02 0.02 0.04 -0.04 0.20 -0.08 0.07 46 1 -0.06 -0.13 0.22 0.09 -0.08 0.28 0.22 0.05 0.00 47 1 -0.07 -0.02 0.07 0.09 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.18 0.07 0.22 -0.21 0.09 0.19 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.7052 202.5629 221.2910 Red. masses -- 5.2231 3.6776 1.4016 Frc consts -- 0.1084 0.0889 0.0404 IR Inten -- 1.2767 5.1085 0.0820 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.04 -0.02 -0.03 0.03 0.02 -0.01 2 9 0.07 0.05 0.16 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.09 0.00 0.00 -0.03 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.02 0.00 0.00 -0.01 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.00 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.07 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.15 -0.02 0.00 -0.03 10 6 -0.02 0.00 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.11 0.10 -0.08 0.01 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 0.00 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 0.00 0.01 0.01 0.02 15 6 0.02 0.01 -0.12 0.04 0.07 -0.13 0.00 -0.01 0.05 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.03 0.04 -0.01 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.02 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.10 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.03 -0.02 -0.01 0.13 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.11 -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 -0.04 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.06 -0.14 0.02 0.00 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.00 0.01 -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 0.08 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.02 -0.05 0.07 0.00 0.02 -0.03 -0.01 -0.01 0.00 32 1 -0.07 -0.05 0.14 0.01 0.02 0.00 0.00 0.01 -0.01 33 1 0.18 0.16 -0.11 0.01 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.09 0.03 0.10 0.03 0.03 0.00 0.04 0.02 -0.01 35 1 -0.04 -0.06 0.00 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.15 0.04 -0.10 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.00 0.03 -0.02 0.06 -0.10 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.03 -0.01 0.22 -0.09 0.04 -0.01 0.03 -0.01 39 1 -0.02 -0.04 0.01 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.03 0.03 0.00 -0.17 0.05 0.01 -0.01 -0.02 -0.02 41 1 -0.07 -0.16 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 42 1 -0.03 0.00 0.09 0.00 -0.01 -0.04 0.02 0.03 0.02 43 1 -0.02 0.00 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.02 0.00 -0.03 0.04 45 1 -0.12 0.26 -0.12 0.02 -0.01 0.01 0.02 -0.05 0.01 46 1 0.15 0.15 -0.32 0.23 0.25 -0.44 0.28 0.29 -0.32 47 1 0.16 -0.16 -0.01 0.23 -0.16 0.03 0.29 -0.30 0.44 48 1 -0.23 0.09 -0.09 -0.31 0.19 -0.09 -0.56 -0.03 0.05 19 20 21 A A A Frequencies -- 225.0425 252.2278 273.4452 Red. masses -- 4.3436 6.2459 7.5711 Frc consts -- 0.1296 0.2341 0.3335 IR Inten -- 1.6453 0.1515 1.0252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.05 0.16 0.00 0.04 -0.04 -0.11 0.11 -0.12 2 9 0.05 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 -0.07 -0.14 -0.01 0.02 0.06 0.01 4 8 -0.07 -0.02 0.06 -0.08 -0.10 -0.04 -0.13 -0.09 0.03 5 7 0.02 0.00 0.03 0.00 -0.09 -0.20 0.00 0.00 0.06 6 7 0.03 0.02 0.02 -0.09 -0.09 -0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 -0.02 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.06 0.03 -0.05 0.02 -0.05 0.03 0.16 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.02 0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.03 -0.02 0.03 12 6 0.00 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 -0.01 -0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.13 0.01 -0.05 0.01 -0.04 0.03 0.14 0.08 -0.07 16 6 -0.14 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.05 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.00 -0.14 18 6 0.02 0.00 -0.02 -0.01 0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.02 0.03 0.05 0.00 0.04 0.15 -0.06 0.16 20 6 0.06 0.03 -0.05 -0.01 -0.03 0.00 0.01 -0.02 -0.04 21 6 0.01 0.05 -0.06 0.01 -0.04 0.01 0.08 -0.06 -0.01 22 6 -0.07 0.00 -0.01 0.03 0.00 0.02 0.09 -0.03 0.04 23 6 -0.07 -0.04 0.03 0.05 0.01 0.03 0.13 -0.05 0.13 24 6 0.00 -0.03 0.05 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.07 0.02 0.00 0.00 -0.04 0.02 0.06 -0.07 0.07 26 6 0.06 0.02 -0.01 0.08 0.14 0.06 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.02 0.19 0.32 0.14 -0.07 -0.16 -0.04 28 6 0.03 0.03 -0.05 0.06 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 -0.03 -0.04 0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 -0.17 0.00 0.16 0.03 0.02 -0.05 33 1 -0.01 -0.01 0.02 0.09 -0.03 -0.16 -0.06 -0.03 0.05 34 1 -0.15 -0.07 0.03 -0.08 -0.04 0.00 -0.22 -0.08 0.02 35 1 -0.09 -0.04 -0.08 -0.04 -0.02 -0.05 -0.06 0.05 -0.16 36 1 0.13 0.00 0.14 -0.06 -0.08 -0.07 -0.13 -0.08 -0.18 37 1 0.01 0.09 -0.09 0.01 -0.06 0.02 0.07 -0.09 0.02 38 1 -0.12 0.01 -0.02 0.03 0.01 0.02 0.02 0.02 0.03 39 1 0.02 -0.05 0.10 0.01 0.00 0.01 0.06 -0.06 0.08 40 1 0.13 0.01 0.01 0.00 -0.05 0.02 0.14 -0.12 0.08 41 1 0.10 0.07 -0.03 0.23 0.40 0.18 -0.10 -0.21 -0.05 42 1 -0.02 -0.03 -0.05 -0.13 -0.23 -0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.01 -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 0.04 45 1 0.01 -0.01 0.02 0.01 0.07 -0.05 -0.01 -0.04 0.00 46 1 0.39 0.33 -0.24 0.10 0.08 -0.05 0.17 0.16 0.06 47 1 0.39 -0.31 0.11 0.10 -0.14 0.15 0.16 0.01 -0.20 48 1 -0.19 0.04 -0.03 -0.15 -0.08 0.02 0.27 0.08 -0.07 22 23 24 A A A Frequencies -- 285.6417 289.1865 295.2662 Red. masses -- 5.2214 5.5004 5.9927 Frc consts -- 0.2510 0.2710 0.3078 IR Inten -- 0.2043 0.5999 5.8995 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 0.09 -0.02 -0.09 -0.05 -0.02 -0.02 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.03 0.04 0.01 -0.08 -0.12 -0.06 0.02 0.24 0.27 5 7 0.02 -0.11 -0.05 -0.04 0.18 0.08 0.11 -0.18 -0.01 6 7 0.01 -0.07 -0.03 -0.02 0.11 0.05 0.14 -0.07 0.00 7 7 -0.08 0.00 0.02 0.12 0.00 -0.03 -0.09 0.03 0.01 8 7 0.06 0.17 0.07 0.01 0.01 -0.03 -0.01 -0.02 -0.05 9 7 -0.09 -0.08 -0.07 -0.03 -0.09 -0.02 0.03 -0.04 0.02 10 6 -0.05 0.01 0.02 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.09 -0.03 0.04 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.03 -0.01 0.01 0.04 0.02 -0.03 0.04 0.03 13 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.12 0.14 -0.13 -0.08 -0.14 0.09 -0.16 -0.12 0.11 16 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.08 0.08 0.09 0.08 0.24 0.06 0.02 0.12 -0.02 18 6 0.06 0.10 0.04 0.04 0.10 0.00 0.01 0.04 -0.02 19 6 0.02 0.18 0.00 0.05 0.12 0.04 0.04 0.01 0.05 20 6 -0.02 -0.09 -0.03 -0.01 -0.06 -0.03 0.01 -0.01 -0.03 21 6 -0.09 -0.14 -0.05 -0.05 -0.13 -0.04 0.01 -0.04 -0.03 22 6 -0.04 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 23 6 0.03 0.18 0.00 0.06 0.13 0.04 0.03 0.02 0.04 24 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 25 6 -0.06 -0.15 -0.05 -0.04 -0.13 -0.02 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 -0.05 -0.02 0.03 0.04 0.01 0.02 0.01 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 -0.07 0.07 0.05 0.11 -0.11 -0.08 0.00 0.20 0.02 33 1 -0.04 -0.13 -0.04 0.06 0.21 0.07 -0.08 -0.24 0.00 34 1 0.06 0.10 0.05 -0.09 -0.11 -0.05 -0.11 0.15 0.22 35 1 0.02 0.04 0.02 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.10 0.02 0.09 0.11 0.34 0.10 0.02 0.20 -0.01 37 1 -0.14 -0.21 -0.08 -0.10 -0.21 -0.06 -0.01 -0.06 -0.04 38 1 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.22 -0.06 -0.04 -0.20 -0.03 0.04 -0.07 0.00 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.03 0.03 0.02 42 1 0.02 0.03 0.01 -0.01 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.02 0.02 0.09 0.19 0.00 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.12 0.07 0.03 46 1 0.06 0.09 -0.05 -0.03 -0.08 0.06 -0.16 -0.13 0.07 47 1 0.05 0.15 -0.41 -0.03 -0.16 0.30 -0.15 -0.06 0.32 48 1 0.35 0.31 -0.08 -0.25 -0.28 0.05 -0.30 -0.26 0.07 25 26 27 A A A Frequencies -- 313.5413 341.0149 378.1923 Red. masses -- 7.2170 8.7552 4.1944 Frc consts -- 0.4180 0.5999 0.3535 IR Inten -- 3.9408 4.7932 3.8719 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.07 -0.02 0.00 0.01 0.06 0.07 2 9 0.02 -0.06 0.12 0.19 -0.21 0.29 0.01 0.07 0.01 3 9 0.05 -0.08 0.13 0.08 -0.07 0.07 -0.03 -0.05 0.01 4 8 0.30 0.25 -0.22 -0.23 0.16 -0.16 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.07 0.07 0.02 0.02 0.09 6 7 -0.02 -0.02 -0.02 0.11 0.00 0.06 0.08 0.05 0.07 7 7 0.00 0.00 0.01 -0.04 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.02 0.02 0.14 0.04 9 7 0.07 -0.04 0.03 -0.03 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 0.00 -0.02 -0.03 -0.08 0.04 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.05 -0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.03 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 -0.03 0.01 -0.02 0.04 -0.06 -0.16 -0.19 16 6 -0.11 0.02 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.07 0.04 0.03 -0.02 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.08 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.02 0.02 21 6 0.03 -0.02 -0.06 -0.02 0.00 0.07 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.01 0.06 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 -0.01 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.01 0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.02 -0.05 0.03 0.06 0.02 28 6 0.00 0.01 0.00 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.01 0.00 0.02 0.02 -0.07 0.01 0.06 0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 -0.04 -0.05 -0.01 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 -0.05 -0.07 -0.02 32 1 -0.02 -0.03 0.02 0.06 0.14 -0.05 0.10 0.05 -0.08 33 1 0.02 0.01 -0.02 -0.09 -0.15 0.06 -0.05 -0.01 0.10 34 1 0.48 0.21 -0.22 -0.11 0.20 -0.12 -0.02 0.04 0.07 35 1 0.14 0.06 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.03 0.10 0.08 0.03 0.00 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.10 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 -0.01 -0.02 40 1 0.10 -0.06 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 0.00 0.05 -0.03 -0.01 0.03 -0.04 0.05 0.09 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.02 0.08 0.03 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.14 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.06 0.06 0.29 0.07 0.10 0.11 -0.34 45 1 0.11 -0.12 -0.03 -0.15 0.02 -0.04 -0.32 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.28 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.04 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.14 -0.09 0.01 -0.09 -0.07 -0.17 28 29 30 A A A Frequencies -- 388.8861 397.7770 404.7816 Red. masses -- 4.7101 2.7959 5.8923 Frc consts -- 0.4197 0.2606 0.5688 IR Inten -- 3.6862 4.1377 5.9080 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 -0.03 -0.04 -0.02 0.10 -0.05 0.02 3 9 -0.05 -0.09 -0.01 0.03 0.01 0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.04 0.03 -0.09 0.01 0.00 -0.06 0.26 5 7 0.01 -0.03 0.05 0.02 -0.03 0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 0.04 0.00 0.05 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 -0.02 -0.03 0.01 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 -0.02 -0.03 0.01 11 6 -0.04 -0.05 0.02 -0.04 -0.05 0.04 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.04 -0.08 0.07 13 6 0.04 -0.01 0.00 0.06 -0.03 -0.01 0.05 -0.04 0.04 14 6 0.03 0.10 0.08 0.04 0.02 0.02 0.03 -0.01 0.00 15 6 0.06 0.13 0.10 0.01 0.03 0.03 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 17 6 0.00 0.10 0.03 0.00 0.04 0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 26 6 -0.04 -0.09 -0.03 0.03 0.01 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.01 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.07 0.14 0.05 -0.07 -0.03 -0.05 -0.10 0.14 -0.15 29 6 0.09 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.17 -0.05 0.04 0.12 0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.19 -0.06 0.06 0.09 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.03 0.07 -0.06 -0.03 -0.07 0.03 33 1 -0.09 -0.08 0.04 -0.09 -0.10 0.06 0.05 0.08 -0.03 34 1 0.05 -0.04 -0.03 -0.01 -0.09 0.00 -0.25 -0.13 0.20 35 1 0.05 0.13 0.10 0.06 0.05 0.02 0.05 0.01 0.00 36 1 0.00 0.19 0.05 0.00 0.07 0.03 -0.03 -0.01 -0.01 37 1 0.01 0.02 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.01 39 1 0.03 0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.02 40 1 0.06 0.02 -0.01 0.03 0.01 0.00 0.02 -0.02 -0.01 41 1 0.03 0.04 -0.01 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.14 0.31 0.11 -0.18 -0.15 -0.11 -0.12 0.23 -0.20 43 1 -0.13 -0.22 -0.05 0.04 0.16 0.10 -0.15 -0.01 0.00 44 1 0.12 0.08 -0.37 0.16 0.13 -0.56 -0.09 -0.16 0.28 45 1 -0.30 0.17 -0.11 -0.47 0.28 -0.14 0.30 -0.19 0.07 46 1 0.08 0.16 0.14 0.02 0.03 0.01 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.05 -0.02 0.02 0.00 48 1 0.10 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 410.3519 435.8898 464.1123 Red. masses -- 2.9917 5.4285 12.4270 Frc consts -- 0.2968 0.6077 1.5771 IR Inten -- 0.0359 2.0058 1.7667 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.02 -0.07 0.01 -0.02 0.01 2 9 0.00 0.00 0.00 0.02 -0.01 0.02 -0.35 0.10 0.25 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.39 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.06 0.24 -0.01 0.01 0.00 9 7 0.00 -0.01 0.00 0.03 0.06 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.07 0.02 0.02 -0.03 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.00 0.03 0.00 17 6 0.00 0.01 0.00 -0.14 0.08 0.10 0.01 0.03 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.15 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.16 -0.08 0.07 -0.03 -0.05 -0.02 20 6 0.00 0.00 0.00 0.05 -0.15 -0.11 -0.02 -0.05 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 -0.01 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.02 0.03 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 0.03 0.02 0.01 0.03 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 -0.01 -0.01 0.00 26 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.07 0.08 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.05 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.25 -0.05 -0.25 29 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.06 -0.03 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.26 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 33 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 0.00 0.12 0.24 0.09 -0.24 -0.12 0.07 35 1 0.00 0.01 0.00 -0.05 -0.17 0.14 0.02 0.02 -0.03 36 1 0.00 -0.02 -0.01 -0.28 0.09 0.02 0.02 0.03 0.02 37 1 0.20 0.41 0.05 0.08 0.13 -0.23 0.01 0.03 0.01 38 1 -0.19 -0.40 -0.05 -0.01 0.22 -0.05 0.04 0.07 0.02 39 1 0.20 0.41 0.06 0.20 0.10 0.14 0.04 0.08 0.01 40 1 -0.19 -0.40 -0.06 0.25 0.00 -0.07 0.01 0.02 0.01 41 1 0.00 0.00 0.00 0.02 0.06 0.06 -0.15 0.06 -0.01 42 1 0.00 0.00 0.00 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.10 -0.05 -0.10 44 1 0.00 0.00 -0.01 -0.03 0.02 0.10 -0.01 -0.04 0.04 45 1 -0.01 0.01 0.00 0.04 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.00 0.01 0.01 -0.04 -0.11 -0.17 -0.01 -0.01 -0.01 47 1 0.00 0.00 0.01 -0.05 -0.01 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.02 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 470.6568 480.0551 534.5520 Red. masses -- 5.6722 3.4055 4.9589 Frc consts -- 0.7403 0.4624 0.8349 IR Inten -- 3.0063 3.0132 21.3617 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 0.10 -0.03 0.04 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.05 3 9 0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.04 -0.03 0.01 4 8 -0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.01 -0.07 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 0.00 -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 0.01 8 7 -0.04 -0.11 0.06 -0.01 -0.01 0.04 0.02 0.00 0.01 9 7 -0.05 -0.11 -0.04 -0.01 -0.01 -0.02 0.15 -0.09 0.13 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 0.02 -0.04 0.00 0.06 14 6 0.01 -0.02 0.09 0.03 -0.02 -0.01 -0.06 -0.02 0.03 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.00 -0.07 0.00 17 6 -0.10 -0.10 -0.01 -0.04 -0.02 0.02 -0.05 -0.01 0.03 18 6 -0.03 0.04 0.08 -0.02 0.00 0.04 -0.07 0.04 -0.04 19 6 0.08 0.30 0.09 -0.01 0.05 0.02 0.11 -0.08 0.15 20 6 0.17 0.25 0.01 0.04 0.03 0.00 -0.12 0.08 -0.11 21 6 0.05 0.04 -0.05 0.02 0.01 -0.02 -0.06 0.05 -0.14 22 6 -0.09 -0.16 -0.05 -0.01 -0.02 -0.01 -0.04 0.04 -0.15 23 6 0.02 0.07 0.01 0.00 0.01 0.00 0.05 -0.03 0.03 24 6 -0.04 -0.19 -0.03 0.01 -0.04 -0.01 -0.12 0.06 -0.03 25 6 0.09 0.02 -0.03 0.03 0.00 -0.01 -0.13 0.07 -0.05 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.07 0.04 -0.03 0.06 27 6 0.01 0.06 0.00 -0.08 -0.14 -0.05 0.00 0.02 -0.06 28 6 0.02 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.03 -0.07 29 6 0.00 -0.03 -0.03 0.05 0.09 0.03 -0.04 0.04 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.06 0.02 -0.05 0.09 31 6 -0.05 -0.04 -0.01 0.11 0.19 0.07 0.05 -0.05 0.08 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.02 34 1 0.07 0.07 0.02 -0.03 -0.11 -0.08 0.35 0.47 0.20 35 1 -0.01 -0.02 0.14 0.02 -0.04 -0.01 -0.08 -0.03 0.07 36 1 -0.17 -0.08 -0.05 -0.06 -0.01 0.00 -0.04 -0.05 0.02 37 1 -0.04 -0.10 -0.11 0.00 -0.01 -0.03 -0.04 0.04 -0.09 38 1 -0.22 -0.37 -0.09 -0.03 -0.05 -0.02 -0.16 0.10 -0.17 39 1 -0.13 -0.43 -0.02 0.00 -0.07 0.01 -0.16 0.10 -0.16 40 1 0.04 -0.13 -0.05 0.03 -0.02 -0.01 -0.09 0.04 -0.05 41 1 0.06 0.15 0.05 -0.26 -0.45 -0.17 0.05 0.02 -0.15 42 1 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.15 0.11 -0.02 43 1 0.10 0.15 0.02 -0.28 -0.50 -0.18 -0.04 -0.07 0.19 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.00 0.00 0.01 -0.14 0.15 0.02 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.08 -0.06 0.02 0.05 0.04 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.04 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.03 0.02 0.02 37 38 39 A A A Frequencies -- 540.9631 564.8461 567.4594 Red. masses -- 4.4369 5.7405 2.6122 Frc consts -- 0.7650 1.0791 0.4956 IR Inten -- 21.4121 9.3677 17.4170 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.04 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.01 2 9 0.00 -0.04 0.10 0.00 -0.01 0.00 -0.02 0.00 -0.03 3 9 -0.07 0.04 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 4 8 0.04 -0.02 0.11 0.00 -0.01 0.01 -0.02 0.03 0.04 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 -0.03 -0.02 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.01 9 7 0.08 -0.07 0.07 -0.09 -0.03 0.10 0.00 -0.01 -0.03 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 11 6 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 0.03 0.04 12 6 0.05 -0.06 -0.08 0.01 -0.03 -0.02 0.04 -0.11 -0.11 13 6 0.05 -0.01 -0.07 -0.01 -0.03 -0.01 -0.02 -0.05 -0.10 14 6 0.09 0.01 -0.02 -0.01 -0.02 0.03 -0.08 0.03 -0.01 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.02 16 6 0.03 0.06 0.01 0.01 0.00 0.02 -0.01 0.02 -0.01 17 6 -0.04 0.01 0.06 -0.01 0.03 0.02 0.00 0.01 0.00 18 6 -0.06 0.00 0.00 -0.02 -0.04 -0.01 0.00 -0.02 -0.01 19 6 0.07 0.00 0.10 0.36 0.04 -0.34 -0.05 0.05 0.07 20 6 -0.06 0.04 -0.06 0.03 -0.08 -0.10 -0.01 -0.01 0.03 21 6 -0.03 0.04 -0.08 0.06 0.03 -0.07 0.00 0.01 0.03 22 6 -0.03 0.01 -0.09 -0.12 0.01 0.15 0.02 -0.02 -0.02 23 6 0.02 -0.03 0.01 -0.13 -0.07 0.10 0.00 -0.02 -0.03 24 6 -0.07 0.02 -0.02 -0.15 0.02 0.13 0.03 -0.02 -0.02 25 6 -0.06 0.05 -0.03 0.07 0.03 -0.06 0.01 0.01 0.02 26 6 -0.08 0.05 -0.09 -0.02 -0.02 -0.01 -0.01 -0.09 -0.06 27 6 -0.01 -0.03 0.09 -0.01 -0.01 0.00 0.03 -0.05 -0.01 28 6 0.03 -0.02 0.11 0.03 0.05 0.02 0.08 0.14 0.06 29 6 0.07 -0.06 0.03 0.00 -0.02 -0.01 -0.05 -0.04 0.03 30 6 -0.03 0.08 -0.17 0.00 0.01 -0.01 -0.02 0.01 0.03 31 6 -0.07 0.11 -0.12 0.02 0.05 0.01 0.05 0.09 0.05 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.03 -0.01 -0.03 33 1 -0.03 0.03 0.04 0.00 0.02 0.02 -0.03 0.06 0.07 34 1 -0.34 -0.41 -0.12 0.15 0.30 0.18 0.19 0.58 0.32 35 1 0.11 0.03 -0.04 -0.02 -0.02 0.04 -0.07 0.04 0.00 36 1 -0.05 0.04 0.06 -0.02 0.03 0.01 0.01 0.04 0.01 37 1 -0.01 0.05 -0.05 0.09 0.23 -0.20 0.02 0.02 0.06 38 1 -0.09 0.05 -0.10 -0.20 0.21 0.14 0.07 -0.02 -0.01 39 1 -0.09 0.05 -0.10 -0.05 0.10 0.28 0.04 0.01 -0.04 40 1 -0.03 0.05 -0.03 0.28 0.10 -0.02 -0.02 0.05 0.02 41 1 -0.11 -0.06 0.22 -0.04 -0.06 -0.01 -0.04 -0.17 -0.06 42 1 0.24 -0.21 0.00 -0.04 -0.11 -0.04 -0.19 -0.27 -0.06 43 1 0.05 0.06 -0.35 -0.03 -0.06 -0.05 -0.12 -0.15 -0.02 44 1 0.02 -0.08 -0.05 0.00 -0.04 0.00 -0.02 -0.12 0.05 45 1 0.06 -0.13 -0.10 0.02 -0.04 -0.03 0.12 -0.25 -0.14 46 1 -0.02 -0.06 -0.07 0.01 0.02 0.00 0.05 0.13 0.11 47 1 -0.02 0.06 0.04 0.01 -0.01 -0.05 0.05 -0.04 -0.04 48 1 -0.04 0.01 -0.01 0.02 0.06 0.01 0.08 0.01 0.01 40 41 42 A A A Frequencies -- 568.2612 580.6132 582.6251 Red. masses -- 4.2709 2.0164 3.0052 Frc consts -- 0.8126 0.4005 0.6010 IR Inten -- 4.0806 129.5944 32.2047 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.01 -0.05 0.02 0.01 0.05 -0.03 0.01 2 9 0.00 0.03 -0.04 0.00 -0.02 0.05 -0.01 0.02 -0.01 3 9 0.01 0.00 0.03 -0.01 0.02 -0.02 0.00 0.02 0.04 4 8 -0.04 0.02 -0.02 0.00 -0.09 0.02 -0.05 -0.03 0.02 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 7 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 7 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 8 7 -0.04 0.02 0.02 0.05 0.01 -0.03 -0.08 -0.04 0.03 9 7 -0.04 -0.08 -0.04 0.00 -0.02 -0.01 -0.01 0.04 0.00 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 12 6 0.00 0.02 0.01 0.00 0.01 0.02 0.04 -0.02 -0.04 13 6 0.01 0.05 -0.04 0.03 -0.01 0.05 0.05 0.06 -0.08 14 6 0.02 0.03 -0.10 0.03 -0.01 0.01 0.02 0.07 -0.12 15 6 -0.01 -0.05 -0.05 0.00 0.00 0.01 -0.01 -0.03 -0.03 16 6 0.02 0.13 0.00 0.01 -0.06 -0.02 0.01 0.07 -0.04 17 6 -0.01 0.06 0.06 0.04 0.01 -0.04 -0.06 -0.01 0.07 18 6 -0.05 -0.09 0.00 0.03 0.00 -0.04 -0.06 -0.03 0.04 19 6 0.05 0.27 0.11 0.00 0.06 0.04 -0.03 -0.08 -0.06 20 6 -0.07 -0.13 0.01 -0.03 -0.04 0.01 0.06 0.07 0.00 21 6 0.03 0.07 0.04 -0.01 0.01 0.02 0.03 -0.02 -0.01 22 6 0.01 -0.05 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.04 23 6 -0.08 -0.19 -0.05 -0.01 -0.06 -0.02 0.03 0.10 0.03 24 6 0.01 -0.05 -0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 25 6 0.04 0.08 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 26 6 0.07 0.03 0.01 -0.02 0.07 0.02 0.09 0.09 -0.02 27 6 0.05 0.00 -0.02 -0.04 0.02 0.03 0.06 -0.01 0.00 28 6 -0.05 -0.08 -0.04 -0.03 -0.07 -0.01 -0.07 -0.13 -0.02 29 6 -0.03 0.03 0.04 0.06 0.01 -0.02 0.00 0.04 0.07 30 6 -0.02 -0.02 0.07 0.00 0.01 -0.09 -0.06 -0.01 0.01 31 6 -0.01 -0.08 0.02 -0.04 0.02 -0.05 -0.03 -0.03 -0.02 32 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 33 1 0.00 -0.02 -0.01 0.01 -0.02 -0.03 -0.02 -0.01 0.00 34 1 -0.16 -0.17 -0.13 0.37 0.66 0.43 0.14 0.55 0.32 35 1 0.01 0.01 -0.13 0.03 0.00 0.03 0.02 0.05 -0.13 36 1 -0.03 0.12 0.07 0.09 -0.05 -0.02 -0.10 0.12 0.07 37 1 0.19 0.35 0.10 0.04 0.09 0.06 -0.06 -0.18 -0.06 38 1 0.18 0.19 0.02 0.08 0.07 0.00 -0.11 -0.17 0.02 39 1 0.13 0.21 -0.02 0.05 0.08 -0.03 -0.07 -0.18 0.05 40 1 0.14 0.38 0.06 0.00 0.11 0.03 -0.03 -0.19 -0.05 41 1 0.11 0.07 -0.02 -0.04 0.05 0.07 0.11 0.07 0.04 42 1 0.00 0.20 0.10 0.17 0.06 0.00 0.12 0.23 0.14 43 1 0.01 0.07 0.15 0.06 0.05 -0.14 0.00 0.08 0.03 44 1 -0.02 0.04 0.08 0.02 -0.02 -0.09 0.00 -0.03 0.03 45 1 0.04 -0.04 0.00 -0.07 0.11 0.04 0.06 -0.11 -0.06 46 1 -0.03 -0.07 -0.04 -0.01 -0.01 0.01 -0.02 -0.02 0.04 47 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.02 0.02 0.09 48 1 -0.04 -0.12 -0.07 -0.02 -0.01 0.01 -0.04 -0.18 -0.07 43 44 45 A A A Frequencies -- 624.2850 634.9591 646.3313 Red. masses -- 4.2549 5.7446 4.6192 Frc consts -- 0.9770 1.3646 1.1369 IR Inten -- 1.6247 3.2838 9.2460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.01 0.17 -0.04 -0.02 -0.04 0.02 0.04 2 9 0.01 0.00 0.00 0.00 -0.02 0.06 0.00 0.02 -0.02 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.01 0.11 -0.06 -0.03 -0.07 -0.04 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.05 0.10 0.10 6 7 0.02 -0.02 -0.02 0.02 -0.04 -0.05 0.04 -0.10 -0.08 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.04 0.05 8 7 0.06 -0.05 -0.01 -0.18 0.07 -0.03 0.02 -0.03 0.01 9 7 0.02 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.04 -0.09 -0.09 12 6 -0.04 0.05 0.07 -0.04 0.06 0.11 0.00 0.09 0.06 13 6 -0.03 0.01 0.02 0.02 -0.04 0.13 0.06 0.11 -0.04 14 6 0.11 -0.06 0.02 -0.09 0.06 -0.09 0.17 0.07 -0.08 15 6 0.01 -0.07 -0.09 -0.01 -0.02 -0.03 0.01 0.00 0.01 16 6 0.15 0.29 0.12 -0.17 0.10 -0.07 0.05 -0.13 -0.09 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.04 -0.02 0.02 0.10 0.06 19 6 0.01 -0.04 -0.01 -0.05 0.03 -0.01 -0.01 0.01 0.03 20 6 0.01 0.06 0.01 0.02 0.00 0.01 0.01 -0.02 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.02 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.04 -0.04 0.07 0.01 0.01 0.04 23 6 0.04 0.07 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.02 0.02 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.03 0.00 0.01 -0.01 -0.01 -0.06 26 6 -0.04 -0.04 0.01 -0.10 -0.04 0.07 0.03 -0.03 -0.08 27 6 -0.04 -0.01 -0.01 -0.14 0.01 0.01 0.04 -0.10 -0.03 28 6 0.05 0.09 0.02 0.07 0.14 0.04 0.10 0.16 0.07 29 6 -0.02 -0.03 -0.03 0.05 -0.07 -0.12 -0.09 -0.08 0.04 30 6 0.04 0.02 0.02 0.12 0.02 -0.04 -0.03 0.12 0.04 31 6 0.00 -0.02 0.00 -0.03 -0.04 -0.02 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.03 33 1 0.04 -0.05 -0.06 0.09 -0.11 -0.14 0.12 -0.26 -0.25 34 1 0.10 0.19 0.11 0.29 0.12 0.09 -0.11 0.07 0.05 35 1 0.08 -0.12 -0.04 0.02 0.15 -0.23 0.14 0.03 -0.04 36 1 0.19 0.43 0.15 -0.15 0.18 0.06 -0.04 -0.26 -0.07 37 1 -0.10 -0.10 0.01 0.05 -0.07 0.05 0.06 0.03 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.09 0.07 0.03 0.10 0.04 39 1 -0.10 -0.19 -0.07 0.01 -0.05 0.04 0.00 0.10 0.02 40 1 -0.09 -0.10 0.01 0.02 -0.03 0.01 0.03 0.04 -0.05 41 1 -0.06 -0.06 -0.04 -0.18 -0.06 -0.02 -0.02 -0.19 -0.06 42 1 -0.10 -0.14 -0.08 -0.01 -0.24 -0.19 -0.19 -0.26 -0.03 43 1 0.02 0.00 0.03 0.13 0.01 -0.07 -0.02 0.13 0.04 44 1 -0.04 0.06 0.10 0.01 0.03 -0.12 -0.05 0.08 0.16 45 1 0.00 0.07 0.08 -0.18 0.25 0.15 0.05 -0.04 0.03 46 1 -0.06 -0.22 -0.28 0.03 0.09 0.09 -0.08 -0.14 0.00 47 1 -0.08 0.04 -0.12 0.04 -0.08 0.01 -0.06 0.19 0.25 48 1 -0.07 0.11 -0.03 0.01 -0.15 -0.07 -0.12 -0.19 -0.05 46 47 48 A A A Frequencies -- 659.9148 666.7747 694.0697 Red. masses -- 7.1028 4.2788 3.6238 Frc consts -- 1.8224 1.1208 1.0285 IR Inten -- 1.8131 20.9167 24.4038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 0.00 5 7 0.04 -0.06 -0.07 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.08 -0.10 -0.09 0.14 0.15 7 7 0.01 -0.04 -0.03 -0.01 0.12 0.08 -0.12 0.16 0.17 8 7 0.04 -0.03 -0.04 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.03 -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 0.00 0.10 -0.18 -0.17 11 6 -0.04 0.05 0.05 0.11 -0.12 -0.11 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.08 -0.09 -0.04 0.03 0.01 -0.01 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 0.01 -0.10 -0.04 0.06 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 16 6 0.05 0.07 0.03 -0.01 0.04 0.06 0.01 0.00 0.00 17 6 0.04 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.01 0.01 19 6 -0.14 0.04 0.19 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.15 0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 0.09 -0.08 0.28 0.01 -0.02 0.04 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 24 6 -0.28 0.15 -0.06 -0.05 0.02 -0.01 0.00 0.00 0.00 25 6 -0.08 0.09 -0.33 -0.02 0.02 -0.05 0.00 0.00 0.00 26 6 -0.02 0.00 0.03 -0.01 -0.04 -0.03 0.00 0.01 0.01 27 6 -0.03 0.02 0.00 0.05 0.04 0.02 -0.02 0.01 0.00 28 6 -0.01 0.00 -0.01 -0.06 -0.11 -0.03 0.00 0.01 0.00 29 6 0.02 0.00 -0.02 0.02 0.06 0.04 0.01 0.00 -0.02 30 6 0.03 -0.02 0.00 -0.06 -0.04 -0.03 0.03 -0.01 0.01 31 6 0.01 0.00 0.01 0.05 0.10 0.02 0.00 -0.01 0.01 32 1 -0.01 0.00 0.00 0.07 -0.02 -0.04 0.31 -0.53 -0.53 33 1 -0.11 0.16 0.16 0.32 -0.38 -0.42 0.11 -0.25 -0.22 34 1 0.02 0.02 0.01 -0.03 -0.09 -0.04 0.00 0.02 0.00 35 1 0.01 -0.03 0.01 -0.09 -0.03 0.07 0.01 0.00 -0.01 36 1 0.12 0.05 0.03 0.06 0.08 0.02 -0.01 -0.02 -0.01 37 1 0.27 -0.12 -0.05 0.03 -0.03 0.00 0.00 0.00 0.00 38 1 0.03 -0.05 0.27 -0.01 -0.03 0.03 0.00 0.01 0.00 39 1 -0.26 0.13 0.00 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.02 0.06 -0.32 -0.02 0.01 -0.05 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.11 0.05 -0.02 0.00 -0.01 42 1 0.01 0.02 -0.02 0.08 0.13 0.07 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.09 -0.06 0.03 -0.01 0.01 44 1 0.03 0.03 0.00 -0.13 -0.16 -0.05 0.02 0.02 0.01 45 1 0.03 0.05 0.02 -0.13 -0.16 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.04 -0.05 0.06 0.11 0.02 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.04 0.05 -0.11 -0.16 -0.01 0.02 0.02 48 1 -0.01 0.04 0.00 0.09 0.15 0.05 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 701.3830 711.1725 720.7436 Red. masses -- 5.6104 5.6628 5.0668 Frc consts -- 1.6261 1.6875 1.5508 IR Inten -- 11.7459 14.8503 10.7970 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.11 -0.05 -0.03 -0.06 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 0.02 0.02 -0.04 -0.04 -0.04 0.01 0.03 6 7 0.02 -0.02 -0.01 -0.02 0.04 0.01 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.00 8 7 -0.08 -0.24 -0.06 -0.07 -0.09 -0.05 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 0.00 0.02 0.02 0.01 -0.01 -0.02 0.02 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.03 -0.05 0.02 0.09 -0.03 -0.15 -0.11 13 6 -0.02 0.00 -0.03 -0.01 -0.05 0.08 0.00 -0.01 -0.06 14 6 0.07 0.01 -0.02 -0.11 -0.09 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 0.22 0.06 -0.05 0.16 0.11 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.01 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.03 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.03 0.09 -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 0.00 0.00 0.00 24 6 0.07 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 0.09 0.09 -0.03 0.17 0.30 0.12 27 6 -0.07 0.07 0.01 0.10 -0.10 0.00 -0.07 -0.05 -0.04 28 6 -0.04 -0.02 -0.02 0.06 0.01 0.02 0.03 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 -0.01 0.13 0.01 -0.10 -0.09 30 6 0.13 -0.11 0.02 -0.24 0.19 -0.06 0.14 0.00 0.04 31 6 0.04 0.03 0.07 -0.06 -0.03 -0.12 -0.12 -0.23 -0.05 32 1 -0.02 0.05 0.04 0.03 -0.05 -0.03 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 0.00 0.06 0.03 0.07 -0.01 -0.03 34 1 0.03 0.17 0.07 0.21 0.05 0.07 -0.07 -0.07 -0.04 35 1 0.06 -0.02 -0.08 -0.08 -0.07 0.03 -0.17 -0.01 0.10 36 1 -0.12 -0.36 -0.12 0.02 0.06 0.01 0.02 -0.01 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.04 0.00 -0.02 0.02 -0.03 38 1 0.14 0.34 0.02 0.09 0.18 0.03 -0.02 0.02 -0.01 39 1 0.19 0.31 0.07 0.10 0.18 0.03 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.04 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.01 0.03 -0.20 0.01 -0.22 -0.34 -0.17 42 1 0.05 0.02 -0.08 -0.08 0.00 0.14 0.09 0.04 -0.04 43 1 0.09 -0.17 0.02 -0.19 0.27 -0.06 0.28 0.24 0.12 44 1 -0.03 -0.02 0.05 0.01 0.02 -0.09 -0.04 -0.20 -0.17 45 1 0.04 -0.09 -0.05 -0.13 0.22 0.15 -0.10 -0.16 -0.12 46 1 -0.03 -0.11 -0.12 0.05 0.05 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.03 -0.17 -0.25 0.06 -0.17 -0.13 48 1 -0.05 0.03 -0.02 0.06 0.23 0.06 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 736.7362 762.5148 771.8704 Red. masses -- 1.8733 4.8249 2.4075 Frc consts -- 0.5991 1.6529 0.8451 IR Inten -- 12.5092 19.6024 31.9217 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 -0.01 0.00 0.01 3 9 -0.01 0.00 0.00 -0.05 0.01 0.04 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.07 0.11 0.05 0.00 0.00 0.00 6 7 0.00 -0.01 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.00 0.00 0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.01 0.02 -0.04 -0.02 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 0.00 0.00 0.00 12 6 0.02 0.00 -0.01 0.32 0.19 -0.02 -0.01 0.00 0.01 13 6 0.01 0.01 -0.01 0.06 0.08 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 -0.19 -0.03 0.06 -0.01 0.00 0.00 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 0.01 0.00 16 6 0.00 -0.06 -0.02 -0.02 0.02 0.07 0.03 0.01 0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 -0.07 -0.13 -0.07 18 6 -0.02 -0.05 -0.01 0.03 0.00 0.02 0.01 0.16 0.04 19 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.03 20 6 0.05 0.11 0.01 0.01 -0.02 0.02 -0.09 -0.12 -0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.02 0.01 0.06 0.02 -0.03 22 6 0.03 0.06 0.00 -0.03 0.01 0.01 0.00 -0.07 -0.04 23 6 -0.06 -0.12 -0.02 0.00 0.02 -0.01 0.07 0.11 0.03 24 6 0.03 0.06 0.01 0.00 0.00 -0.03 -0.03 -0.07 0.03 25 6 -0.03 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.03 0.05 26 6 0.00 0.00 0.00 0.05 -0.04 -0.04 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 0.02 -0.01 0.00 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 0.00 0.00 -0.01 30 6 0.02 -0.01 0.00 0.04 -0.01 -0.03 0.00 0.00 -0.01 31 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.00 0.00 33 1 -0.01 -0.01 0.00 -0.14 -0.15 -0.07 0.00 0.01 0.00 34 1 -0.03 -0.03 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.00 35 1 0.00 0.01 0.02 -0.22 -0.05 0.10 -0.01 0.01 0.02 36 1 0.18 0.81 0.29 0.04 0.00 0.01 0.16 0.74 0.27 37 1 -0.10 -0.22 -0.02 -0.03 0.06 -0.02 0.20 0.24 0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.04 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 -0.01 0.00 0.02 40 1 -0.08 -0.18 -0.02 -0.02 0.05 -0.04 0.20 0.28 0.10 41 1 0.00 0.01 -0.01 0.14 -0.01 -0.08 0.03 0.00 -0.01 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.06 0.01 -0.01 -0.01 43 1 0.01 -0.01 0.00 0.04 -0.03 -0.07 0.00 0.00 -0.01 44 1 0.01 0.00 0.01 0.31 0.22 0.09 -0.01 0.00 0.00 45 1 0.03 -0.02 -0.02 0.37 0.14 -0.03 -0.01 0.01 0.01 46 1 0.00 0.01 0.04 0.07 0.08 0.02 0.01 0.02 0.03 47 1 0.00 0.02 0.04 0.05 -0.30 -0.27 0.01 0.00 0.00 48 1 0.00 -0.04 -0.01 0.11 0.00 -0.04 0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 773.8881 780.3259 788.3645 Red. masses -- 5.9497 5.1403 3.5107 Frc consts -- 2.0994 1.8441 1.2856 IR Inten -- 38.9517 5.8234 6.8483 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.21 -0.07 -0.13 -0.03 0.01 0.01 0.04 -0.02 -0.02 3 9 0.12 -0.03 -0.10 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.03 0.03 0.02 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.01 0.09 0.06 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 7 7 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 -0.02 0.01 -0.01 0.04 0.02 -0.05 0.16 -0.06 0.03 9 7 0.00 0.00 0.00 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.22 -0.03 -0.14 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 14 6 0.02 -0.02 0.03 0.03 -0.08 0.11 -0.17 0.12 -0.15 15 6 0.00 -0.03 -0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 -0.03 0.00 0.01 0.00 -0.02 0.02 0.21 0.01 -0.03 17 6 0.00 -0.02 -0.01 -0.06 0.10 -0.03 -0.08 0.04 0.02 18 6 0.01 0.02 -0.01 -0.10 0.00 -0.13 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.01 -0.02 -0.01 -0.09 0.11 -0.10 -0.01 0.04 -0.02 21 6 0.01 0.00 0.00 0.20 -0.08 -0.11 0.04 -0.02 -0.04 22 6 0.00 -0.01 0.00 0.17 -0.04 -0.08 0.03 0.01 -0.03 23 6 0.01 0.02 0.00 0.05 -0.08 0.06 0.00 -0.03 0.01 24 6 -0.01 -0.01 0.00 -0.05 0.03 0.18 0.00 0.02 0.04 25 6 0.00 0.00 0.01 -0.07 -0.01 0.22 0.00 -0.01 0.03 26 6 -0.16 0.12 0.10 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.28 0.13 0.06 0.04 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.07 -0.02 0.14 0.01 -0.01 -0.02 -0.01 0.01 0.03 30 6 -0.05 0.00 0.11 0.02 -0.01 0.00 -0.03 0.02 0.00 31 6 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.05 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.03 -0.12 -0.09 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.09 0.07 0.03 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.07 0.01 -0.02 -0.15 0.09 -0.14 0.24 0.07 36 1 0.04 0.12 0.04 -0.11 -0.33 -0.16 -0.11 -0.17 -0.05 37 1 0.03 0.04 0.01 0.21 -0.29 0.10 0.01 -0.10 -0.03 38 1 0.00 -0.01 0.00 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.00 0.00 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.03 0.05 0.02 0.12 -0.25 0.25 0.02 -0.12 0.03 41 1 -0.46 0.06 0.28 0.03 -0.07 -0.07 -0.04 0.10 0.09 42 1 -0.19 0.10 0.16 0.04 0.03 -0.01 -0.06 -0.06 0.00 43 1 -0.08 0.03 0.20 0.05 0.04 0.00 -0.07 -0.05 -0.02 44 1 0.19 -0.06 -0.12 0.05 0.01 0.02 0.01 0.03 -0.03 45 1 0.17 -0.07 -0.16 0.10 -0.03 -0.05 -0.07 0.11 0.08 46 1 -0.03 -0.09 -0.08 -0.02 -0.11 -0.17 0.10 0.30 0.37 47 1 -0.03 0.03 0.00 -0.04 0.02 -0.09 0.12 -0.24 -0.01 48 1 -0.04 0.02 0.00 -0.03 0.24 0.10 0.17 -0.41 -0.18 58 59 60 A A A Frequencies -- 826.5507 848.1986 849.7719 Red. masses -- 1.4437 1.5913 1.4117 Frc consts -- 0.5811 0.6745 0.6006 IR Inten -- 39.3408 15.9663 12.8461 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 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 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.12 -0.11 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 13 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 -0.04 0.09 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 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 0.00 0.00 0.00 0.03 0.06 0.01 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 26 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 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 0.00 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 0.00 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.07 0.06 33 1 0.01 -0.01 -0.01 -0.04 0.07 0.07 -0.37 0.63 0.63 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.32 0.56 0.07 -0.04 -0.07 -0.01 38 1 0.00 0.00 0.00 0.26 0.55 0.04 -0.04 -0.07 -0.01 39 1 0.00 0.00 0.00 -0.14 -0.17 -0.04 0.02 0.03 0.00 40 1 0.00 0.00 0.00 -0.10 -0.20 0.01 0.02 0.03 0.01 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 42 1 -0.32 -0.56 -0.21 0.00 0.00 0.01 -0.01 -0.01 0.00 43 1 -0.33 -0.58 -0.21 0.01 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.02 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 46 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 47 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 61 62 63 A A A Frequencies -- 857.0602 869.4700 884.1262 Red. masses -- 2.8159 1.7192 4.0614 Frc consts -- 1.2187 0.7658 1.8705 IR Inten -- 11.6672 24.9594 17.1441 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.09 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 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.05 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 7 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.04 12 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.16 -0.18 -0.03 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 -0.04 0.00 0.03 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 0.13 -0.11 0.21 0.03 -0.05 0.03 0.00 -0.02 0.06 18 6 0.07 -0.04 0.04 0.04 0.06 0.04 0.00 0.00 0.01 19 6 -0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 0.06 0.03 -0.05 0.03 0.04 -0.01 0.00 0.00 0.00 22 6 0.05 0.05 -0.08 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.02 0.00 0.01 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 -0.11 -0.03 0.04 0.03 0.10 0.02 0.00 0.00 0.00 25 6 -0.08 -0.03 0.06 0.03 0.09 0.03 0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 0.13 27 6 -0.01 0.00 -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 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 -0.13 30 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.11 0.16 33 1 0.04 -0.05 -0.05 0.00 0.00 0.00 -0.03 0.09 0.03 34 1 -0.01 0.03 0.02 0.00 0.01 0.00 0.12 -0.07 -0.11 35 1 0.02 0.05 -0.04 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 0.29 -0.17 0.29 0.10 0.03 0.09 0.03 -0.04 0.07 37 1 -0.09 -0.33 -0.03 -0.08 -0.18 -0.02 -0.01 -0.01 0.00 38 1 -0.20 -0.29 -0.15 -0.11 -0.19 -0.06 -0.02 -0.02 -0.01 39 1 0.07 0.44 0.02 -0.33 -0.61 -0.10 0.00 0.02 0.00 40 1 0.14 0.37 0.12 -0.26 -0.52 -0.05 0.00 0.01 0.00 41 1 0.00 0.04 0.02 0.00 0.01 0.01 0.15 -0.05 0.03 42 1 0.00 0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.02 0.00 0.01 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 0.25 -0.26 -0.47 45 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.17 0.03 46 1 0.00 0.02 0.04 0.00 0.00 0.00 -0.05 -0.10 0.02 47 1 0.01 -0.01 0.02 0.00 0.00 0.01 -0.02 0.14 0.18 48 1 0.01 -0.08 -0.04 0.00 -0.01 -0.01 -0.06 -0.21 -0.10 64 65 66 A A A Frequencies -- 895.3161 897.1733 923.0281 Red. masses -- 1.3998 1.3569 5.2170 Frc consts -- 0.6611 0.6435 2.6188 IR Inten -- 6.5000 22.5560 4.5672 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 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.22 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.07 -0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.07 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.08 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.01 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 -0.09 0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.06 26 6 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.07 -0.12 -0.05 -0.01 0.00 -0.02 28 6 0.00 0.00 0.00 0.03 0.05 0.02 0.00 0.00 0.00 29 6 0.00 -0.01 0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.01 30 6 0.01 -0.01 0.01 0.02 0.02 0.01 0.01 0.00 0.01 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 32 1 -0.38 0.64 0.63 0.00 0.00 0.01 0.00 0.01 -0.01 33 1 0.05 -0.08 -0.08 0.01 0.00 0.00 -0.01 0.00 -0.01 34 1 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 35 1 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.06 -0.18 -0.06 36 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.12 -0.18 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.13 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 -0.01 0.00 -0.01 0.43 0.77 0.28 0.02 0.06 0.01 42 1 -0.01 0.00 0.01 0.12 0.22 0.09 0.03 0.05 0.03 43 1 0.01 0.00 -0.01 -0.08 -0.16 -0.06 -0.02 -0.06 -0.04 44 1 -0.01 0.02 0.03 0.00 -0.04 -0.05 0.00 0.03 0.04 45 1 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.15 47 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.07 -0.07 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.32 0.17 67 68 69 A A A Frequencies -- 939.8168 949.1955 972.9295 Red. masses -- 1.3524 2.6677 6.4036 Frc consts -- 0.7038 1.4161 3.5714 IR Inten -- 2.0950 18.8349 15.2020 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.01 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 0.01 -0.02 0.03 0.03 -0.10 0.10 6 7 0.01 -0.01 0.01 -0.06 0.03 -0.06 -0.15 -0.15 0.07 7 7 -0.01 0.00 0.00 0.02 0.01 0.00 0.21 0.34 -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 -0.02 -0.01 0.00 -0.26 -0.02 -0.13 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.01 0.03 -0.02 0.08 -0.10 0.14 0.01 -0.01 -0.01 13 6 -0.03 -0.03 -0.01 0.03 -0.02 0.03 0.05 0.08 0.01 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.05 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.02 -0.01 0.00 -0.12 -0.01 -0.02 0.01 27 6 0.02 0.03 0.04 0.01 0.09 -0.13 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 -0.05 -0.07 -0.06 0.01 -0.10 0.13 -0.01 0.01 -0.03 30 6 0.04 0.09 0.02 0.06 0.00 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.03 -0.01 0.01 0.00 0.00 32 1 0.01 0.02 -0.01 -0.04 -0.11 0.04 -0.35 -0.25 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.21 -0.40 0.28 34 1 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.04 0.02 35 1 0.02 0.01 -0.01 0.03 0.04 0.02 0.01 0.07 0.11 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 0.01 0.02 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 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 -0.12 -0.22 -0.04 -0.07 -0.10 -0.26 -0.05 -0.08 0.03 42 1 0.31 0.55 0.17 0.08 0.16 0.23 0.02 0.04 -0.02 43 1 -0.35 -0.55 -0.17 0.07 -0.22 -0.28 -0.06 -0.03 0.05 44 1 -0.05 0.05 0.11 0.29 -0.09 -0.42 0.01 0.03 0.07 45 1 0.09 -0.04 -0.03 -0.38 0.29 0.19 0.00 -0.14 -0.05 46 1 0.00 0.01 0.02 0.01 0.01 0.01 0.01 -0.03 -0.01 47 1 0.00 0.02 0.02 0.01 -0.03 -0.02 0.01 -0.10 -0.06 48 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.07 -0.05 70 71 72 A A A Frequencies -- 974.7645 979.8517 990.4921 Red. masses -- 1.3295 3.5713 1.3259 Frc consts -- 0.7443 2.0202 0.7664 IR Inten -- 0.0416 3.3640 0.4455 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 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.04 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.02 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.01 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 0.00 0.00 0.00 0.07 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 -0.05 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.14 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.02 0.03 -0.06 0.00 0.01 0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 6 0.06 0.11 0.02 -0.01 -0.01 0.05 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.01 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 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.08 0.06 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.08 0.07 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.08 0.04 0.00 0.01 -0.01 0.00 35 1 0.00 0.01 0.01 0.13 0.34 0.36 0.00 0.00 0.00 36 1 0.01 0.02 0.00 0.06 -0.01 0.06 0.01 0.01 0.00 37 1 0.29 0.59 0.06 -0.02 -0.04 0.02 -0.01 -0.03 0.00 38 1 -0.31 -0.65 -0.08 0.03 0.02 0.06 0.02 0.04 0.00 39 1 0.00 0.01 0.00 0.03 -0.05 0.00 0.29 0.59 0.09 40 1 -0.01 -0.03 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.09 41 1 0.00 0.00 0.00 -0.09 -0.15 -0.04 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.19 -0.18 -0.02 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.18 -0.09 0.01 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.08 -0.36 -0.18 0.00 0.00 0.00 48 1 0.00 -0.01 -0.01 0.12 -0.29 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1012.1188 1024.3703 1034.3486 Red. masses -- 2.8791 2.0753 2.9331 Frc consts -- 1.7377 1.2830 1.8489 IR Inten -- 10.5418 4.0452 6.1095 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 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.03 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.03 0.00 0.00 0.01 6 7 -0.06 0.11 -0.14 0.04 -0.04 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 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 0.00 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.05 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.07 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.10 0.20 -0.07 -0.02 0.13 0.12 -0.03 0.00 0.00 14 6 -0.09 -0.02 -0.03 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.02 0.00 0.06 0.09 0.01 -0.02 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 -0.01 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.01 -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 -0.05 -0.14 22 6 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -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 -0.03 0.00 -0.04 0.01 0.00 0.01 0.00 27 6 0.02 -0.02 0.10 0.00 0.04 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.14 0.12 0.02 0.08 -0.06 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.05 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.04 0.14 -0.08 -0.01 0.03 -0.02 0.00 35 1 -0.29 -0.35 -0.15 -0.30 -0.31 -0.21 -0.06 -0.06 -0.02 36 1 -0.05 0.02 -0.03 -0.07 0.03 -0.04 0.09 -0.02 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 -0.44 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.01 0.02 0.02 -0.02 0.00 0.02 0.07 0.05 -0.42 40 1 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.40 0.15 0.12 41 1 -0.16 -0.17 0.22 0.05 -0.03 -0.23 0.01 0.01 -0.01 42 1 -0.04 0.11 -0.09 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.22 0.08 0.00 -0.17 0.01 0.00 -0.01 44 1 0.14 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.07 0.01 -0.01 -0.01 46 1 -0.03 -0.15 -0.21 -0.14 -0.35 -0.17 -0.04 -0.06 0.01 47 1 -0.08 0.10 -0.07 -0.12 0.39 0.26 -0.02 0.11 0.11 48 1 -0.09 0.28 0.14 -0.23 -0.10 -0.05 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.8242 1062.5638 1078.5078 Red. masses -- 3.3464 2.5169 2.4067 Frc consts -- 2.1277 1.6743 1.6494 IR Inten -- 77.8455 39.1705 53.2025 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.02 0.00 5 7 0.02 0.02 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 6 7 0.09 -0.14 0.21 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 -0.04 0.01 0.01 0.02 -0.01 0.02 0.16 0.00 -0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.15 -0.15 0.00 0.06 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.01 -0.03 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.04 14 6 -0.01 -0.03 -0.03 0.01 0.03 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.09 0.02 -0.04 0.00 16 6 0.04 0.01 -0.07 -0.07 -0.02 0.12 -0.13 -0.01 0.08 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.01 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.05 0.02 -0.01 25 6 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.02 -0.02 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.01 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 -0.01 0.02 0.05 -0.05 0.06 0.00 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 32 1 0.04 0.22 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.15 0.30 -0.22 0.06 0.13 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.06 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 0.00 -0.05 -0.03 0.10 0.17 0.19 -0.27 36 1 0.01 0.00 -0.01 0.15 -0.06 0.06 -0.66 0.26 -0.24 37 1 0.01 0.01 -0.11 0.00 -0.02 0.11 -0.01 0.06 -0.20 38 1 -0.09 0.04 0.01 0.07 -0.03 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.06 -0.08 0.05 -0.10 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.09 0.13 -0.08 -0.03 0.34 -0.05 0.01 0.13 42 1 -0.01 0.05 -0.04 -0.26 0.16 -0.06 -0.03 0.02 -0.02 43 1 -0.06 -0.03 0.11 -0.01 -0.05 0.18 -0.02 -0.01 0.06 44 1 -0.04 -0.22 -0.22 0.16 0.09 -0.08 0.02 0.05 0.01 45 1 -0.25 0.07 0.09 -0.21 0.08 0.07 -0.01 0.04 0.03 46 1 0.07 0.12 -0.06 -0.09 -0.12 0.10 0.00 -0.11 -0.14 47 1 0.01 -0.20 -0.26 -0.01 0.24 0.32 -0.02 0.00 -0.07 48 1 0.08 0.29 0.15 -0.09 -0.40 -0.21 -0.04 0.08 0.03 79 80 81 A A A Frequencies -- 1105.3528 1116.7009 1131.5341 Red. masses -- 2.7919 2.0587 1.8553 Frc consts -- 2.0098 1.5126 1.3996 IR Inten -- 35.9977 11.4081 4.0871 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 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.00 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.02 0.05 0.00 0.00 0.04 0.01 -0.03 0.01 13 6 0.17 0.01 -0.07 -0.05 -0.07 -0.08 -0.10 0.05 -0.04 14 6 -0.02 -0.15 -0.07 -0.03 0.18 0.01 0.04 -0.02 0.09 15 6 -0.01 0.12 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.04 0.01 0.06 0.02 -0.08 17 6 -0.01 0.01 -0.02 0.02 0.01 -0.04 -0.01 -0.02 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.03 0.02 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.03 -0.05 0.05 0.03 -0.01 0.04 0.01 0.00 0.02 27 6 -0.07 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.01 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.07 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.05 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.01 0.01 -0.01 0.05 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.11 0.00 -0.03 0.03 0.01 -0.05 0.01 0.02 35 1 0.06 -0.07 -0.15 -0.01 0.13 -0.20 -0.13 -0.12 0.43 36 1 0.06 -0.04 0.02 0.28 -0.08 0.09 -0.30 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.06 0.05 -0.16 38 1 0.02 -0.01 0.02 -0.03 0.01 0.01 0.08 -0.04 0.01 39 1 0.03 -0.02 0.02 0.05 -0.03 0.07 -0.08 0.06 -0.13 40 1 0.07 -0.03 -0.01 0.02 0.00 -0.02 0.02 -0.02 0.04 41 1 -0.03 0.04 -0.12 0.02 0.07 -0.11 0.07 0.04 -0.19 42 1 0.52 -0.28 -0.02 0.41 -0.23 -0.02 0.42 -0.23 -0.02 43 1 -0.20 0.03 0.21 -0.17 0.02 0.21 -0.17 0.01 0.24 44 1 -0.02 -0.02 -0.03 0.11 0.13 0.02 0.14 0.14 0.02 45 1 -0.05 -0.03 0.02 -0.12 -0.04 0.01 -0.17 -0.11 -0.04 46 1 -0.04 0.15 0.27 0.00 -0.27 -0.36 -0.02 0.02 0.12 47 1 0.06 0.09 0.23 -0.09 0.04 -0.18 0.02 0.03 0.11 48 1 0.00 -0.30 -0.14 -0.10 0.29 0.14 0.01 -0.17 -0.09 82 83 84 A A A Frequencies -- 1145.9972 1153.7865 1171.5271 Red. masses -- 1.4057 1.6145 1.9681 Frc consts -- 1.0877 1.2663 1.5915 IR Inten -- 9.3727 46.5994 25.5728 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.08 8 7 0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 0.09 -0.16 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.10 12 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.02 -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 -0.01 0.00 0.01 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.02 0.03 0.01 -0.03 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 0.01 0.00 -0.06 0.01 0.00 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 0.00 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 0.01 0.04 -0.13 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 0.00 29 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.02 0.48 -0.47 33 1 -0.01 -0.01 0.01 -0.09 -0.13 0.08 0.55 0.37 -0.05 34 1 0.02 0.00 0.00 0.17 -0.08 -0.02 -0.02 0.01 0.00 35 1 0.01 0.03 -0.09 -0.04 -0.01 0.04 -0.03 -0.01 0.04 36 1 0.01 0.01 0.01 0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.19 0.15 -0.43 -0.01 0.00 -0.01 0.00 0.00 0.00 40 1 0.47 -0.24 0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 41 1 -0.01 0.00 0.03 -0.24 -0.01 0.40 0.02 0.00 -0.02 42 1 -0.05 0.03 0.00 0.30 -0.15 -0.06 -0.01 0.01 0.00 43 1 0.02 0.00 -0.04 -0.29 -0.03 0.52 0.02 0.00 -0.04 44 1 -0.02 -0.02 0.00 -0.15 -0.21 -0.06 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.21 0.23 0.08 0.05 0.05 0.02 46 1 0.01 -0.02 -0.05 -0.02 -0.05 -0.02 -0.01 -0.04 0.00 47 1 -0.01 0.00 -0.04 -0.01 0.05 0.04 -0.01 0.04 0.03 48 1 -0.01 0.06 0.03 -0.03 -0.01 -0.01 -0.02 -0.02 -0.01 85 86 87 A A A Frequencies -- 1180.8723 1206.6200 1210.5534 Red. masses -- 2.6226 1.3705 1.8547 Frc consts -- 2.1547 1.1756 1.6014 IR Inten -- 17.6807 9.3799 92.1386 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 0.00 -0.01 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 0.01 0.00 5 7 -0.01 0.02 -0.05 0.01 0.00 0.01 0.04 -0.04 0.06 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 7 -0.06 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 0.04 -0.04 12 6 -0.02 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 0.04 -0.01 0.03 14 6 -0.11 0.03 0.11 0.00 0.00 0.00 -0.03 -0.02 0.02 15 6 0.10 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.02 -0.01 0.02 0.01 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 0.00 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.01 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 -0.01 0.05 0.01 0.00 0.00 0.08 -0.04 0.01 27 6 -0.02 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.02 0.01 0.00 0.00 0.07 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 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 0.12 -0.05 -0.04 32 1 0.02 -0.02 0.05 -0.01 -0.01 0.01 -0.04 -0.08 0.05 33 1 -0.17 -0.16 0.05 0.02 0.02 -0.01 0.13 0.16 -0.08 34 1 -0.20 0.10 0.00 0.02 -0.01 0.00 0.16 -0.07 -0.02 35 1 -0.24 -0.06 0.37 0.01 0.01 -0.01 0.01 0.05 0.04 36 1 0.01 -0.01 0.01 0.14 -0.06 0.07 0.00 -0.01 0.00 37 1 -0.01 0.01 -0.03 -0.09 0.08 -0.37 0.01 -0.01 0.04 38 1 0.00 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.01 0.00 -0.31 0.15 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.02 -0.03 0.00 0.05 -0.41 0.02 0.60 42 1 -0.15 0.08 0.01 -0.02 0.01 0.00 -0.23 0.12 0.05 43 1 0.15 0.02 -0.29 0.00 0.00 -0.01 0.02 0.03 -0.12 44 1 -0.13 -0.15 -0.08 0.01 0.03 0.02 0.08 0.20 0.12 45 1 0.08 0.18 0.12 -0.02 -0.04 -0.02 -0.12 -0.32 -0.13 46 1 -0.11 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.05 0.01 47 1 -0.05 0.28 0.22 0.00 0.00 0.00 0.00 0.04 0.05 48 1 -0.18 -0.16 -0.08 0.00 0.00 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1227.3974 1231.8117 1237.8953 Red. masses -- 2.2769 2.5144 2.0112 Frc consts -- 2.0210 2.2479 1.8159 IR Inten -- 27.4211 15.8649 3.6730 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.01 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.02 -0.03 0.04 -0.02 0.05 -0.06 0.01 0.01 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 7 7 -0.02 0.00 -0.02 0.04 -0.01 0.03 0.01 -0.01 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.03 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 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 11 6 0.00 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.02 -0.03 0.03 0.00 -0.01 0.00 13 6 0.06 -0.03 0.05 -0.10 0.06 -0.07 -0.02 0.02 -0.01 14 6 -0.02 -0.02 0.02 0.05 0.00 0.01 0.01 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.02 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.01 23 6 -0.09 0.05 -0.07 -0.10 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.00 0.03 25 6 0.05 -0.03 0.05 0.04 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.02 0.02 -0.03 0.01 -0.02 0.03 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.00 0.00 28 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 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 0.04 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.10 0.04 0.04 0.14 -0.06 -0.06 0.03 -0.01 -0.02 32 1 -0.05 -0.13 0.10 0.10 0.25 -0.19 0.03 0.09 -0.07 33 1 0.14 0.16 -0.07 -0.27 -0.28 0.11 -0.09 -0.08 0.03 34 1 0.13 -0.05 -0.01 -0.26 0.12 0.03 -0.08 0.04 0.01 35 1 0.05 0.06 -0.04 0.01 -0.05 0.01 0.05 0.02 -0.03 36 1 0.52 -0.23 0.25 0.21 -0.09 0.11 0.49 -0.20 0.25 37 1 0.10 -0.07 0.12 0.13 -0.09 0.22 -0.21 0.15 -0.48 38 1 -0.18 0.10 -0.09 -0.10 0.05 -0.06 -0.06 0.04 -0.02 39 1 -0.13 0.10 -0.23 -0.06 0.05 -0.10 -0.08 0.07 -0.19 40 1 0.27 -0.14 0.10 0.26 -0.15 0.10 -0.35 0.18 -0.10 41 1 0.09 -0.02 -0.08 -0.07 0.03 0.03 0.01 0.01 -0.03 42 1 0.13 -0.06 -0.04 -0.20 0.09 0.06 -0.05 0.02 0.01 43 1 0.01 -0.01 0.01 -0.04 0.00 0.05 -0.02 0.00 0.05 44 1 0.05 0.16 0.13 -0.06 -0.22 -0.19 -0.01 -0.03 -0.03 45 1 -0.06 -0.19 -0.09 0.07 0.26 0.13 0.00 0.03 0.02 46 1 -0.02 -0.04 0.01 0.02 0.08 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.03 -0.03 -0.01 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1241.4489 1266.6809 1303.3319 Red. masses -- 1.8818 1.5759 5.9750 Frc consts -- 1.7088 1.4898 5.9800 IR Inten -- 15.0669 31.2777 22.6064 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.05 0.09 4 8 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.04 0.04 -0.03 0.01 -0.03 -0.03 0.00 -0.02 6 7 -0.11 -0.03 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.06 -0.05 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.01 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 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.07 0.00 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.07 -0.03 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 13 6 0.03 -0.01 0.03 -0.05 0.03 -0.03 0.00 0.00 -0.06 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 0.00 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 17 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 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 0.01 -0.01 0.01 -0.03 0.01 0.01 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 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.02 -0.09 -0.03 0.23 27 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.03 28 6 -0.01 0.01 0.00 -0.03 0.04 -0.05 0.37 -0.15 -0.17 29 6 0.01 0.00 -0.02 -0.02 0.02 -0.03 0.13 -0.04 -0.10 30 6 -0.01 0.00 0.02 -0.05 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.05 0.02 0.03 -0.04 -0.02 0.14 -0.15 0.03 0.14 32 1 0.17 0.48 -0.38 0.02 0.02 -0.01 0.04 0.05 -0.03 33 1 -0.50 -0.38 0.09 -0.03 -0.04 0.03 -0.02 -0.01 0.01 34 1 0.13 -0.06 -0.01 0.00 0.00 0.00 -0.36 0.17 0.02 35 1 0.01 0.03 0.00 -0.08 -0.14 0.01 -0.06 -0.08 0.00 36 1 -0.06 0.02 -0.03 0.04 -0.01 0.02 0.02 0.00 0.00 37 1 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.03 38 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.02 40 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.03 0.00 41 1 0.01 -0.01 0.01 -0.26 -0.02 0.45 0.13 -0.03 -0.10 42 1 0.07 -0.03 -0.02 0.39 -0.20 -0.06 -0.40 0.26 -0.10 43 1 0.02 0.00 -0.04 0.29 0.05 -0.58 -0.30 0.12 0.14 44 1 0.00 0.10 0.08 0.02 -0.04 -0.04 0.05 0.05 0.02 45 1 -0.13 -0.22 -0.08 0.00 0.11 0.05 -0.04 0.02 0.00 46 1 -0.01 -0.02 -0.01 0.02 0.07 0.01 0.01 0.02 0.01 47 1 0.00 0.01 0.01 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 0.02 0.00 94 95 96 A A A Frequencies -- 1314.4160 1315.7820 1326.9467 Red. masses -- 3.5497 2.9043 1.4441 Frc consts -- 3.6133 2.9625 1.4981 IR Inten -- 16.1515 34.5460 12.8192 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 0.00 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.01 0.00 0.00 -0.12 -0.05 -0.02 -0.01 0.02 -0.01 6 7 -0.02 -0.01 0.00 -0.15 -0.08 -0.01 0.03 0.01 0.01 7 7 -0.01 0.01 -0.01 -0.05 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 0.00 0.02 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.02 0.22 -0.03 0.16 -0.03 0.00 -0.02 11 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 -0.01 0.00 12 6 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.04 -0.02 13 6 -0.02 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.01 -0.04 0.03 -0.02 -0.03 -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 -0.01 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.01 0.01 -0.03 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 0.10 0.11 0.02 -0.01 -0.01 0.02 -0.01 -0.03 21 6 0.00 0.01 -0.11 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 23 6 -0.04 0.01 0.07 0.00 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.04 32 1 0.05 0.06 -0.03 0.46 0.56 -0.29 -0.05 -0.06 0.03 33 1 0.02 0.02 0.00 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.08 0.02 0.04 -0.02 0.00 -0.21 0.10 0.02 35 1 0.13 0.15 0.01 0.10 0.16 0.04 0.42 0.71 0.25 36 1 0.14 -0.02 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 37 1 -0.09 0.09 -0.40 0.01 -0.01 0.05 0.02 -0.02 0.06 38 1 -0.03 0.02 0.00 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.02 0.01 -0.03 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.06 0.03 0.00 -0.06 0.02 0.00 41 1 -0.03 0.00 0.06 0.00 0.00 0.00 -0.03 -0.01 0.06 42 1 0.08 -0.05 0.00 0.00 0.00 0.01 0.09 -0.05 -0.01 43 1 0.04 -0.01 -0.04 0.00 0.00 0.01 0.04 0.00 -0.07 44 1 0.04 0.05 0.03 0.22 0.25 0.09 0.07 0.11 0.07 45 1 0.01 0.03 0.01 -0.03 -0.02 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.04 -0.01 -0.04 -0.02 -0.02 -0.16 -0.08 47 1 0.00 0.04 0.04 -0.01 0.03 0.01 -0.05 0.15 0.02 48 1 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.2783 1348.8555 1355.9512 Red. masses -- 2.1337 4.2383 3.3475 Frc consts -- 2.2481 4.5433 3.6263 IR Inten -- 3.6331 0.2588 1.5498 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 5 7 0.00 0.00 0.00 0.17 0.00 0.10 0.17 0.02 0.08 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.06 0.01 -0.05 7 7 0.00 0.00 0.00 -0.13 -0.01 -0.07 -0.14 -0.02 -0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.02 -0.02 0.03 0.00 -0.03 0.03 11 6 0.00 0.00 0.00 0.09 0.03 0.02 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.07 0.01 -0.03 -0.06 -0.01 -0.02 13 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.05 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.04 -0.01 -0.01 0.02 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.03 0.02 0.00 -0.05 0.01 0.00 -0.02 21 6 -0.02 0.02 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.00 23 6 -0.15 0.05 0.19 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.01 0.01 -0.07 0.01 -0.01 0.03 0.01 0.00 0.01 25 6 0.11 -0.05 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 -0.16 0.10 -0.02 0.11 -0.07 0.03 27 6 0.00 0.00 0.00 0.08 0.01 -0.15 -0.05 -0.02 0.11 28 6 0.00 0.00 0.00 0.06 -0.09 0.14 -0.04 0.07 -0.14 29 6 0.00 0.00 0.00 -0.14 0.08 -0.01 0.10 -0.06 0.01 30 6 0.00 0.00 0.00 0.06 0.01 -0.12 -0.06 -0.01 0.11 31 6 0.00 0.00 0.00 0.08 -0.10 0.16 -0.05 0.07 -0.11 32 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.01 0.03 -0.01 33 1 0.00 0.00 0.00 0.24 0.15 -0.02 0.21 0.11 0.01 34 1 0.01 -0.01 0.00 -0.21 0.10 0.02 -0.30 0.15 0.01 35 1 0.00 0.01 0.03 -0.02 -0.10 -0.20 0.06 0.18 0.23 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.03 -0.01 0.01 37 1 0.15 -0.12 0.39 0.03 -0.03 0.12 0.01 -0.01 0.03 38 1 0.45 -0.22 0.04 0.11 -0.06 0.03 0.04 -0.02 0.01 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.08 -0.01 0.01 -0.03 40 1 -0.37 0.18 -0.08 -0.07 0.04 -0.01 -0.02 0.00 0.00 41 1 0.00 0.00 0.00 -0.05 0.00 0.08 0.02 -0.01 0.00 42 1 0.00 0.00 0.00 0.15 -0.07 -0.04 -0.02 0.01 0.02 43 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.37 -0.41 -0.11 -0.35 -0.43 -0.13 45 1 0.00 0.00 0.00 0.27 0.20 0.08 0.28 0.31 0.13 46 1 0.00 0.00 -0.01 -0.01 0.03 0.04 0.02 -0.02 -0.05 47 1 0.00 0.00 0.00 0.02 -0.03 0.02 -0.04 0.06 -0.02 48 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.03 0.04 0.03 100 101 102 A A A Frequencies -- 1357.9441 1381.1428 1387.3825 Red. masses -- 2.8516 1.6625 1.3684 Frc consts -- 3.0981 1.8685 1.5519 IR Inten -- 6.0790 23.6611 8.4967 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 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 0.02 0.02 0.03 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 7 7 0.03 0.00 0.02 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.01 0.00 0.02 0.04 0.02 -0.07 -0.12 -0.07 13 6 0.00 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 0.00 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.02 15 6 -0.02 0.01 -0.03 0.02 -0.02 0.05 -0.01 0.01 0.01 16 6 0.01 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.02 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 0.00 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 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 0.00 -0.01 0.02 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.01 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.05 0.04 33 1 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.11 0.06 0.01 0.23 -0.10 -0.01 -0.01 0.01 0.00 35 1 0.08 -0.08 -0.41 -0.27 -0.04 0.81 -0.16 -0.16 0.13 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.36 0.02 -0.02 0.04 0.00 0.00 0.00 38 1 0.43 -0.23 0.10 0.11 -0.06 0.02 0.01 0.00 0.00 39 1 -0.07 0.07 -0.29 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.18 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.03 0.00 43 1 0.02 -0.01 -0.01 -0.03 0.00 0.03 -0.02 0.00 0.02 44 1 0.10 0.13 0.06 -0.04 -0.09 -0.10 0.25 0.48 0.35 45 1 -0.06 -0.04 -0.02 -0.04 -0.18 -0.06 0.25 0.59 0.21 46 1 -0.02 0.03 0.10 0.05 -0.03 -0.17 -0.01 -0.02 -0.06 47 1 0.04 -0.04 0.06 -0.06 0.04 -0.13 0.02 -0.06 -0.06 48 1 0.02 -0.05 -0.04 0.00 0.03 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1404.5343 1416.0062 1438.2352 Red. masses -- 3.6929 1.2210 2.1745 Frc consts -- 4.2922 1.4424 2.6501 IR Inten -- 19.7381 5.7646 12.5877 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.02 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.01 7 7 -0.16 -0.03 -0.06 0.01 0.00 0.00 -0.01 0.00 -0.01 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 -0.15 -0.19 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.24 0.03 0.11 -0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 -0.02 0.03 13 6 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.04 0.07 -0.09 14 6 0.00 0.00 0.02 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 -0.01 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 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.01 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.09 -0.03 -0.07 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.09 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.12 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.07 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.07 0.04 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.09 32 1 0.00 0.26 -0.27 0.00 -0.01 0.01 -0.01 -0.07 0.07 33 1 -0.20 -0.39 0.28 0.01 0.02 -0.01 0.09 0.07 -0.02 34 1 0.22 -0.11 -0.01 0.01 0.00 0.00 0.62 -0.31 -0.03 35 1 0.01 -0.01 -0.06 0.04 0.03 -0.06 0.21 0.20 -0.17 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 38 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.04 0.06 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.26 0.17 -0.06 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.05 -0.12 44 1 0.20 0.29 0.17 -0.04 -0.07 -0.05 -0.02 -0.12 -0.18 45 1 -0.30 -0.10 -0.03 0.01 -0.03 -0.01 0.11 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.01 0.08 47 1 0.05 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.01 48 1 -0.01 -0.10 -0.03 0.00 -0.53 -0.12 -0.07 0.02 0.00 106 107 108 A A A Frequencies -- 1450.9150 1465.0713 1485.4776 Red. masses -- 3.0610 2.5784 2.4137 Frc consts -- 3.7967 3.2608 3.1380 IR Inten -- 17.8620 56.8869 90.8285 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 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 -0.04 5 7 0.00 0.00 0.00 0.08 0.12 -0.07 0.09 0.16 -0.10 6 7 0.00 0.00 0.00 -0.03 -0.05 0.03 -0.04 -0.06 0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 -0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.01 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.04 0.05 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 -0.02 -0.10 0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 -0.04 -0.03 0.03 13 6 0.01 0.00 0.00 0.02 0.03 -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 0.00 0.00 -0.01 -0.01 0.00 0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 17 6 0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 -0.03 0.03 -0.10 -0.01 0.00 0.02 0.02 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 24 6 0.13 -0.08 0.10 -0.01 0.00 -0.01 0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 0.00 0.01 -0.01 0.01 0.00 26 6 -0.02 0.00 0.02 -0.10 0.01 0.12 0.05 0.00 -0.08 27 6 0.02 -0.01 0.00 0.08 -0.04 0.00 -0.03 0.02 -0.01 28 6 0.00 0.01 -0.03 0.00 0.04 -0.12 -0.01 -0.02 0.07 29 6 -0.02 0.00 0.02 -0.07 0.01 0.06 0.03 -0.01 -0.03 30 6 0.01 -0.01 0.00 0.06 -0.03 -0.01 -0.03 0.01 0.01 31 6 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 -0.01 0.03 32 1 0.00 0.00 0.00 -0.03 -0.12 0.10 -0.04 -0.15 0.13 33 1 0.00 0.00 0.00 0.16 0.08 0.02 0.18 0.07 0.04 34 1 -0.03 0.01 0.00 0.51 -0.24 -0.02 -0.54 0.27 0.03 35 1 0.00 -0.01 -0.02 0.04 0.04 -0.02 -0.08 -0.08 0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 37 1 -0.04 0.09 -0.50 0.00 -0.01 0.04 0.00 0.00 -0.01 38 1 0.33 -0.15 -0.10 -0.01 0.01 0.01 0.02 -0.01 0.00 39 1 -0.03 0.08 -0.47 0.00 0.00 0.02 0.01 0.00 0.00 40 1 0.35 -0.16 -0.07 -0.02 0.02 0.00 0.03 -0.02 0.00 41 1 0.00 -0.01 0.04 0.02 -0.06 0.11 -0.03 0.03 -0.03 42 1 0.06 -0.04 0.01 0.22 -0.14 0.05 -0.10 0.07 -0.03 43 1 0.00 -0.01 0.02 0.01 -0.04 0.09 0.00 0.02 -0.04 44 1 0.01 0.01 0.01 0.29 0.22 -0.38 0.20 0.21 -0.09 45 1 0.00 0.01 0.00 0.26 -0.20 0.04 -0.19 -0.47 -0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 -0.10 47 1 0.00 0.00 0.01 0.00 0.01 0.02 0.02 -0.03 0.04 48 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.11 -0.03 -0.01 109 110 111 A A A Frequencies -- 1496.2264 1503.4125 1508.7812 Red. masses -- 1.2676 1.0778 1.1209 Frc consts -- 1.6720 1.4353 1.5034 IR Inten -- 3.2025 3.0183 14.0936 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.04 -0.02 0.02 16 6 0.01 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.02 0.03 17 6 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.04 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 -0.01 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.08 0.08 0.00 0.00 0.00 0.00 0.01 0.00 33 1 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 -0.08 -0.01 -0.05 0.02 0.00 0.04 -0.01 0.00 35 1 0.01 0.01 -0.01 0.01 -0.05 -0.10 0.05 0.07 -0.06 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.04 37 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 38 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.02 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.03 40 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.05 0.03 -0.01 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.29 -0.18 0.56 0.03 0.03 -0.03 0.00 0.00 -0.01 45 1 -0.66 0.23 -0.05 0.03 -0.04 -0.01 0.01 0.01 0.01 46 1 0.02 0.03 0.01 0.28 0.37 0.00 0.22 0.18 -0.57 47 1 -0.02 0.03 -0.03 -0.34 0.34 -0.51 -0.13 0.23 0.30 48 1 -0.03 -0.01 0.00 -0.36 -0.35 -0.07 0.61 -0.17 -0.04 112 113 114 A A A Frequencies -- 1515.1125 1529.4135 1549.8185 Red. masses -- 2.8888 3.3116 6.3231 Frc consts -- 3.9071 4.5639 8.9484 IR Inten -- 3.8666 226.8283 44.3248 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 0.00 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 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 0.04 -0.03 0.05 0.00 0.00 0.00 -0.25 0.14 -0.20 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.02 0.03 -0.02 0.01 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.00 -0.01 -0.02 0.04 -0.07 15 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.07 0.06 -0.12 0.00 0.00 0.00 0.29 -0.20 0.34 17 6 -0.18 0.04 0.01 0.00 0.00 0.00 -0.12 0.03 0.00 18 6 0.23 -0.07 0.02 0.00 0.00 0.00 0.12 -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 0.07 -0.04 0.02 21 6 0.01 0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.06 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.12 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.12 0.10 -0.10 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.05 -0.02 0.14 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.09 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.07 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.20 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.08 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 33 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 34 1 0.11 -0.05 0.00 0.08 -0.04 0.00 -0.08 0.05 0.00 35 1 0.01 0.00 0.06 -0.06 -0.05 0.05 0.07 0.06 -0.35 36 1 0.15 -0.11 0.20 0.00 0.00 0.00 -0.03 -0.02 0.07 37 1 0.10 -0.08 0.20 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.28 -0.15 0.07 0.00 0.00 0.00 0.19 -0.09 0.00 39 1 0.15 -0.11 0.24 0.00 0.00 0.00 0.15 -0.11 0.27 40 1 0.36 -0.18 0.07 0.00 0.00 0.00 0.28 -0.15 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.02 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.02 0.13 0.04 0.03 -0.05 45 1 -0.03 0.08 0.02 -0.12 0.02 -0.02 0.04 -0.09 -0.02 46 1 0.18 0.18 -0.28 -0.01 -0.01 0.01 -0.07 -0.07 0.17 47 1 -0.16 0.20 -0.05 0.02 -0.02 0.04 0.07 -0.09 0.09 48 1 0.15 -0.24 -0.05 0.02 0.04 0.01 -0.04 0.20 0.04 115 116 117 A A A Frequencies -- 1559.9347 1566.7731 1607.4292 Red. masses -- 3.9793 3.7813 6.9312 Frc consts -- 5.7051 5.4689 10.5517 IR Inten -- 70.1813 7.3935 0.3443 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 -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.06 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.16 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.00 -0.01 -0.04 0.02 -0.03 -0.07 0.03 -0.04 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.13 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.26 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.07 -0.04 0.06 17 6 0.00 0.00 0.00 -0.17 0.04 0.00 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.25 0.08 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 -0.01 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.10 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.20 -0.06 -0.26 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 -0.44 0.38 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.41 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.08 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 0.14 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.37 0.20 -0.12 0.25 -0.15 0.18 39 1 0.00 0.00 0.01 -0.11 0.10 -0.34 -0.21 0.14 -0.23 40 1 0.01 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 0.13 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1646.6975 1662.2776 1672.1203 Red. masses -- 7.2166 5.7134 7.8258 Frc consts -- 11.5295 9.3014 12.8919 IR Inten -- 17.4117 62.7187 4.7010 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 0.01 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.12 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.28 0.16 0.01 0.00 0.00 0.00 -0.03 -0.07 0.23 27 6 0.18 -0.06 -0.10 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.28 0.17 -0.04 0.00 0.00 0.00 0.02 -0.13 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.01 0.05 -0.16 30 6 -0.19 0.09 0.06 0.00 0.00 0.00 -0.12 -0.06 0.34 31 6 0.19 -0.14 0.09 0.00 0.00 0.00 -0.02 0.14 -0.34 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 -0.03 0.01 0.01 0.00 0.00 0.03 -0.02 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 0.05 -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 -0.02 -0.08 0.26 0.00 0.00 0.00 -0.27 0.04 0.31 42 1 -0.48 0.25 0.06 0.00 0.00 0.00 0.03 0.05 -0.18 43 1 -0.08 0.11 -0.17 0.00 0.00 0.00 0.26 -0.04 -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 -0.01 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 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2343.4864 3064.4852 3102.8781 Red. masses -- 12.6822 1.0348 1.0824 Frc consts -- 41.0364 5.7255 6.1402 IR Inten -- 100.3036 22.0768 0.7185 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 0.02 -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 0.04 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 -0.54 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.13 -0.06 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 -0.43 0.28 -0.09 -0.10 0.06 -0.02 47 1 0.00 0.00 0.00 0.53 0.35 -0.12 -0.05 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.01 -0.04 124 125 126 A A A Frequencies -- 3108.7113 3138.6751 3155.2720 Red. masses -- 1.0606 1.1027 1.1033 Frc consts -- 6.0392 6.4006 6.4719 IR Inten -- 13.9388 27.5749 13.6483 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.06 0.04 -0.06 -0.07 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 0.21 -0.16 0.06 -0.04 0.03 -0.01 0.11 -0.08 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.52 -0.41 0.19 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.09 0.21 -0.63 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.18 0.14 -0.05 0.66 -0.45 0.13 47 1 -0.02 -0.01 0.01 -0.59 -0.40 0.13 0.15 0.11 -0.05 48 1 0.00 0.00 -0.01 0.02 -0.18 0.61 -0.01 -0.15 0.50 127 128 129 A A A Frequencies -- 3166.9239 3203.3587 3214.0664 Red. masses -- 1.1074 1.0884 1.0898 Frc consts -- 6.5438 6.5802 6.6332 IR Inten -- 4.4860 6.7300 2.5616 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.74 -0.33 -0.34 -0.03 0.01 0.01 38 1 0.00 0.00 0.00 -0.09 -0.02 0.45 0.01 0.00 -0.03 39 1 0.00 0.00 0.00 0.04 -0.02 -0.02 0.78 -0.33 -0.34 40 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.02 0.40 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 -0.52 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.10 0.22 -0.67 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 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 -- 3219.7572 3221.1394 3232.1386 Red. masses -- 1.0892 1.0953 1.0941 Frc consts -- 6.6531 6.6957 6.7345 IR Inten -- 2.1509 6.2639 1.5310 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.39 0.18 0.17 0.03 -0.01 -0.01 38 1 0.00 0.00 0.00 -0.16 -0.04 0.86 0.01 0.00 -0.06 39 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.34 0.15 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.07 -0.17 -0.04 0.89 41 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.05 -0.17 0.54 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.60 0.45 -0.32 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 -- 3232.4901 3254.9871 3266.4399 Red. masses -- 1.0962 1.0912 1.0958 Frc consts -- 6.7489 6.8114 6.8885 IR Inten -- 0.9448 7.1886 7.2056 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 -0.02 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 0.84 0.05 0.46 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.09 0.18 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.72 -0.55 0.40 0.00 0.00 0.00 42 1 -0.08 -0.24 0.78 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.42 -0.32 0.22 -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 -- 3274.1903 3281.3568 3618.5121 Red. masses -- 1.0995 1.0947 1.0668 Frc consts -- 6.9446 6.9445 8.2296 IR Inten -- 0.0887 5.2133 507.1205 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 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 -0.22 -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.56 -0.36 0.69 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 -0.10 -0.43 0.90 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 -- 7924.65540******************** X 0.08263 0.96364 -0.25412 Y -0.51042 0.25993 0.81970 Z 0.85595 0.06198 0.51334 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01093 0.00342 0.00311 Rotational constants (GHZ): 0.22774 0.07131 0.06475 Zero-point vibrational energy 939537.7 (Joules/Mol) 224.55490 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.71 33.76 37.33 47.25 52.11 (Kelvin) 68.51 85.08 95.48 111.18 127.67 153.34 202.85 219.68 229.82 249.48 270.07 291.44 318.39 323.79 362.90 393.43 410.97 416.07 424.82 451.12 490.64 544.13 559.52 572.31 582.39 590.40 627.15 667.75 677.17 690.69 769.10 778.32 812.69 816.45 817.60 835.37 838.27 898.21 913.56 929.93 949.47 959.34 998.61 1009.13 1023.22 1036.99 1060.00 1097.09 1110.55 1113.45 1122.71 1134.28 1189.22 1220.37 1222.63 1233.12 1250.97 1272.06 1288.16 1290.83 1328.03 1352.19 1365.68 1399.83 1402.47 1409.79 1425.10 1456.21 1473.84 1488.20 1494.63 1528.79 1551.73 1590.35 1606.68 1628.02 1648.83 1660.04 1685.56 1699.01 1736.05 1741.71 1765.95 1772.30 1781.05 1786.17 1822.47 1875.20 1891.15 1893.11 1909.18 1924.04 1940.70 1950.91 1953.78 1987.15 1996.13 2020.81 2037.31 2069.30 2087.54 2107.91 2137.27 2152.73 2163.07 2170.80 2179.91 2200.48 2229.84 2244.40 2254.23 2312.73 2369.23 2391.64 2405.81 3371.75 4409.11 4464.34 4472.74 4515.85 4539.73 4556.49 4608.91 4624.32 4632.51 4634.50 4650.32 4650.83 4683.19 4699.67 4710.82 4721.13 5206.23 Zero-point correction= 0.357851 (Hartree/Particle) Thermal correction to Energy= 0.384465 Thermal correction to Enthalpy= 0.385409 Thermal correction to Gibbs Free Energy= 0.297487 Sum of electronic and zero-point Energies= -1795.074694 Sum of electronic and thermal Energies= -1795.048080 Sum of electronic and thermal Enthalpies= -1795.047136 Sum of electronic and thermal Free Energies= -1795.135058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.255 101.956 185.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.967 Vibrational 239.478 95.995 103.965 Vibration 1 0.593 1.986 7.288 Vibration 2 0.593 1.985 6.317 Vibration 3 0.593 1.985 6.118 Vibration 4 0.594 1.983 5.650 Vibration 5 0.594 1.982 5.456 Vibration 6 0.595 1.978 4.914 Vibration 7 0.597 1.974 4.486 Vibration 8 0.598 1.970 4.258 Vibration 9 0.599 1.964 3.959 Vibration 10 0.602 1.957 3.688 Vibration 11 0.605 1.944 3.330 Vibration 12 0.615 1.912 2.790 Vibration 13 0.619 1.900 2.639 Vibration 14 0.622 1.892 2.553 Vibration 15 0.627 1.875 2.398 Vibration 16 0.632 1.857 2.250 Vibration 17 0.639 1.836 2.110 Vibration 18 0.648 1.809 1.949 Vibration 19 0.650 1.803 1.918 Vibration 20 0.664 1.759 1.715 Vibration 21 0.676 1.722 1.574 Vibration 22 0.683 1.700 1.500 Vibration 23 0.686 1.694 1.479 Vibration 24 0.689 1.683 1.444 Vibration 25 0.701 1.648 1.344 Vibration 26 0.721 1.594 1.207 Vibration 27 0.748 1.517 1.046 Vibration 28 0.757 1.494 1.004 Vibration 29 0.764 1.475 0.971 Vibration 30 0.770 1.460 0.945 Vibration 31 0.775 1.448 0.925 Vibration 32 0.796 1.392 0.840 Vibration 33 0.822 1.330 0.754 Vibration 34 0.828 1.315 0.736 Vibration 35 0.836 1.294 0.710 Vibration 36 0.890 1.174 0.577 Vibration 37 0.896 1.159 0.563 Vibration 38 0.921 1.107 0.514 Vibration 39 0.923 1.102 0.509 Vibration 40 0.924 1.100 0.508 Vibration 41 0.937 1.073 0.484 Vibration 42 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.146429-136 -136.834372 -315.072784 Total V=0 0.582531D+28 27.765319 63.932010 Vib (Bot) 0.152303-152 -152.817292 -351.874818 Vib (Bot) 1 0.143950D+02 1.158212 2.666882 Vib (Bot) 2 0.882655D+01 0.945791 2.177764 Vib (Bot) 3 0.798255D+01 0.902142 2.077258 Vib (Bot) 4 0.630338D+01 0.799574 1.841087 Vib (Bot) 5 0.571396D+01 0.756937 1.742912 Vib (Bot) 6 0.434210D+01 0.637700 1.468358 Vib (Bot) 7 0.349233D+01 0.543116 1.250570 Vib (Bot) 8 0.310921D+01 0.492649 1.134367 Vib (Bot) 9 0.266626D+01 0.425902 0.980675 Vib (Bot) 10 0.231757D+01 0.365034 0.840521 Vib (Bot) 11 0.192316D+01 0.284014 0.653967 Vib (Bot) 12 0.144183D+01 0.158915 0.365915 Vib (Bot) 13 0.132701D+01 0.122873 0.282925 Vib (Bot) 14 0.126576D+01 0.102353 0.235676 Vib (Bot) 15 0.116091D+01 0.064797 0.149201 Vib (Bot) 16 0.106713D+01 0.028219 0.064976 Vib (Bot) 17 0.983393D+00 -0.007273 -0.016746 Vib (Bot) 18 0.893378D+00 -0.048965 -0.112746 Vib (Bot) 19 0.877086D+00 -0.056958 -0.131151 Vib (Bot) 20 0.772972D+00 -0.111836 -0.257513 Vib (Bot) 21 0.705518D+00 -0.151492 -0.348824 Vib (Bot) 22 0.671068D+00 -0.173233 -0.398885 Vib (Bot) 23 0.661573D+00 -0.179422 -0.413134 Vib (Bot) 24 0.645791D+00 -0.189908 -0.437279 Vib (Bot) 25 0.601843D+00 -0.220517 -0.507758 Vib (Bot) 26 0.544158D+00 -0.264275 -0.608516 Vib (Bot) 27 0.478682D+00 -0.319953 -0.736719 Vib (Bot) 28 0.462022D+00 -0.335337 -0.772142 Vib (Bot) 29 0.448809D+00 -0.347938 -0.801158 Vib (Bot) 30 0.438781D+00 -0.357752 -0.823755 Vib (Bot) 31 0.431034D+00 -0.365488 -0.841568 Vib (Bot) 32 0.397888D+00 -0.400239 -0.921585 Vib (Bot) 33 0.365231D+00 -0.437432 -1.007224 Vib (Bot) 34 0.358182D+00 -0.445896 -1.026713 Vib (Bot) 35 0.348374D+00 -0.457954 -1.054479 Vib (Bot) 36 0.297913D+00 -0.525910 -1.210954 Vib (Bot) 37 0.292609D+00 -0.533712 -1.228918 Vib (Bot) 38 0.273859D+00 -0.562473 -1.295142 Vib (Bot) 39 0.271899D+00 -0.565593 -1.302326 Vib (Bot) 40 0.271301D+00 -0.566549 -1.304527 Vib (Bot) 41 0.262289D+00 -0.581220 -1.338308 Vib (Bot) 42 0.260856D+00 -0.583599 -1.343786 Vib (V=0) 0.605897D+12 11.782399 27.129976 Vib (V=0) 1 0.149037D+02 1.173294 2.701609 Vib (V=0) 2 0.934070D+01 0.970379 2.234381 Vib (V=0) 3 0.849820D+01 0.929327 2.139854 Vib (V=0) 4 0.682318D+01 0.833987 1.920326 Vib (V=0) 5 0.623579D+01 0.794892 1.830306 Vib (V=0) 6 0.487079D+01 0.687600 1.583257 Vib (V=0) 7 0.402795D+01 0.605084 1.393256 Vib (V=0) 8 0.364915D+01 0.562192 1.294495 Vib (V=0) 9 0.321273D+01 0.506875 1.167122 Vib (V=0) 10 0.287090D+01 0.458018 1.054624 Vib (V=0) 11 0.248709D+01 0.395692 0.911113 Vib (V=0) 12 0.202607D+01 0.306654 0.706097 Vib (V=0) 13 0.191808D+01 0.282866 0.651324 Vib (V=0) 14 0.186094D+01 0.269732 0.621082 Vib (V=0) 15 0.176400D+01 0.246499 0.567586 Vib (V=0) 16 0.167846D+01 0.224912 0.517878 Vib (V=0) 17 0.160321D+01 0.204989 0.472005 Vib (V=0) 18 0.152378D+01 0.182922 0.421194 Vib (V=0) 19 0.150959D+01 0.178860 0.411840 Vib (V=0) 20 0.142059D+01 0.152469 0.351072 Vib (V=0) 21 0.136473D+01 0.135046 0.310955 Vib (V=0) 22 0.133686D+01 0.126086 0.290323 Vib (V=0) 23 0.132926D+01 0.123611 0.284626 Vib (V=0) 24 0.131673D+01 0.119496 0.275151 Vib (V=0) 25 0.128244D+01 0.108038 0.248766 Vib (V=0) 26 0.123899D+01 0.093068 0.214297 Vib (V=0) 27 0.119220D+01 0.076348 0.175798 Vib (V=0) 28 0.118078D+01 0.072170 0.166177 Vib (V=0) 29 0.117189D+01 0.068885 0.158614 Vib (V=0) 30 0.116523D+01 0.066411 0.152917 Vib (V=0) 31 0.116014D+01 0.064512 0.148544 Vib (V=0) 32 0.113900D+01 0.056522 0.130146 Vib (V=0) 33 0.111919D+01 0.048903 0.112604 Vib (V=0) 34 0.111506D+01 0.047297 0.108905 Vib (V=0) 35 0.110940D+01 0.045087 0.103816 Vib (V=0) 36 0.108202D+01 0.034237 0.078834 Vib (V=0) 37 0.107933D+01 0.033153 0.076338 Vib (V=0) 38 0.107009D+01 0.029419 0.067740 Vib (V=0) 39 0.106915D+01 0.029038 0.066862 Vib (V=0) 40 0.106886D+01 0.028922 0.066595 Vib (V=0) 41 0.106462D+01 0.027195 0.062618 Vib (V=0) 42 0.106396D+01 0.026924 0.061994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.267655D+08 7.427576 17.102625 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000315 -0.000000370 2 9 0.000000096 0.000000249 0.000000091 3 9 0.000000498 0.000000814 0.000000314 4 8 0.000000107 0.000000186 0.000000041 5 7 -0.000000067 0.000000039 0.000000484 6 7 -0.000000250 0.000000049 0.000000423 7 7 0.000000000 0.000000302 0.000000732 8 7 0.000000006 -0.000000202 -0.000000138 9 7 -0.000000458 -0.000000658 -0.000000245 10 6 -0.000000258 0.000000069 0.000000688 11 6 -0.000000115 0.000000098 0.000000666 12 6 0.000000020 0.000000043 0.000000202 13 6 0.000000126 0.000000211 0.000000041 14 6 0.000000131 0.000000048 -0.000000225 15 6 0.000000266 0.000000186 -0.000000355 16 6 -0.000000032 -0.000000154 -0.000000263 17 6 -0.000000189 -0.000000462 -0.000000395 18 6 -0.000000154 -0.000000342 -0.000000386 19 6 -0.000000373 -0.000000628 -0.000000229 20 6 -0.000000232 -0.000000415 -0.000000308 21 6 -0.000000354 -0.000000617 -0.000000314 22 6 -0.000000353 -0.000000708 -0.000000299 23 6 -0.000000355 -0.000000540 -0.000000252 24 6 -0.000000215 -0.000000356 -0.000000208 25 6 -0.000000113 -0.000000314 -0.000000244 26 6 0.000000208 0.000000334 0.000000132 27 6 0.000000299 0.000000498 0.000000167 28 6 0.000000379 0.000000689 0.000000247 29 6 0.000000447 0.000000688 0.000000271 30 6 0.000000365 0.000000539 0.000000176 31 6 0.000000329 0.000000341 0.000000063 32 1 -0.000000222 0.000000099 0.000000786 33 1 -0.000000025 0.000000313 0.000000538 34 1 0.000000019 0.000000031 0.000000022 35 1 0.000000097 0.000000050 -0.000000193 36 1 -0.000000262 -0.000000596 -0.000000494 37 1 -0.000000414 -0.000000707 -0.000000358 38 1 -0.000000507 -0.000000823 -0.000000343 39 1 -0.000000147 -0.000000266 -0.000000172 40 1 -0.000000044 -0.000000156 -0.000000195 41 1 0.000000294 0.000000477 0.000000188 42 1 0.000000522 0.000000831 0.000000319 43 1 0.000000359 0.000000559 0.000000191 44 1 -0.000000064 0.000000022 0.000000223 45 1 -0.000000148 -0.000000114 0.000000138 46 1 0.000000280 0.000000196 -0.000000338 47 1 0.000000278 0.000000106 -0.000000513 48 1 0.000000356 0.000000306 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000831 RMS 0.000000353 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 0.000000123 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 --- 0.00218 0.00231 0.00243 0.00292 0.00363 Eigenvalues --- 0.00707 0.00813 0.01013 0.01441 0.01538 Eigenvalues --- 0.01589 0.01602 0.01705 0.01746 0.01843 Eigenvalues --- 0.01895 0.02022 0.02129 0.02212 0.02314 Eigenvalues --- 0.02316 0.02347 0.02393 0.02526 0.02531 Eigenvalues --- 0.02698 0.02716 0.02875 0.02876 0.03261 Eigenvalues --- 0.03661 0.03704 0.03805 0.04335 0.04406 Eigenvalues --- 0.04631 0.04674 0.04758 0.04857 0.05100 Eigenvalues --- 0.05338 0.05801 0.06225 0.06371 0.07250 Eigenvalues --- 0.07641 0.07732 0.07889 0.08425 0.09583 Eigenvalues --- 0.10348 0.10710 0.11113 0.11436 0.11563 Eigenvalues --- 0.11695 0.11933 0.12017 0.12023 0.12284 Eigenvalues --- 0.12853 0.13701 0.14792 0.15416 0.15807 Eigenvalues --- 0.16217 0.17354 0.17450 0.17720 0.17992 Eigenvalues --- 0.18339 0.18753 0.19201 0.19205 0.19437 Eigenvalues --- 0.19620 0.19713 0.19809 0.20970 0.21334 Eigenvalues --- 0.21839 0.22453 0.22675 0.23344 0.23598 Eigenvalues --- 0.25307 0.26069 0.26267 0.27145 0.27688 Eigenvalues --- 0.29054 0.29456 0.30032 0.30570 0.33449 Eigenvalues --- 0.33653 0.34062 0.34192 0.34471 0.34614 Eigenvalues --- 0.34687 0.34933 0.35096 0.35407 0.36082 Eigenvalues --- 0.36340 0.36544 0.36574 0.36807 0.36843 Eigenvalues --- 0.37226 0.37237 0.37558 0.37735 0.38031 Eigenvalues --- 0.38087 0.38492 0.40302 0.41303 0.41801 Eigenvalues --- 0.42361 0.42972 0.43364 0.44984 0.45974 Eigenvalues --- 0.46492 0.46787 0.47436 0.47827 0.48047 Eigenvalues --- 0.48132 0.49526 0.51485 0.51944 0.52631 Eigenvalues --- 0.56891 0.60599 1.24034 Angle between quadratic step and forces= 79.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000231 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 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26503 0.00000 0.00000 0.00000 0.00000 3.26503 R3 2.58020 0.00000 0.00000 0.00000 0.00000 2.58020 R4 2.55128 0.00000 0.00000 0.00000 0.00000 2.55128 R5 2.66657 0.00000 0.00000 0.00000 0.00000 2.66657 R6 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R7 2.57271 0.00000 0.00000 0.00000 0.00000 2.57270 R8 2.55615 0.00000 0.00000 0.00000 0.00000 2.55615 R9 2.74344 0.00000 0.00000 0.00000 0.00000 2.74344 R10 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50086 0.00000 0.00000 0.00000 0.00000 2.50086 R13 2.46605 0.00000 0.00000 0.00000 0.00000 2.46605 R14 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R15 2.19919 0.00000 0.00000 0.00000 0.00000 2.19919 R16 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.95443 0.00000 0.00000 0.00000 0.00000 2.95443 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91570 0.00000 0.00000 0.00000 0.00000 2.91570 R24 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R25 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R29 2.59478 0.00000 0.00000 0.00000 0.00000 2.59478 R30 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R31 2.78538 0.00000 0.00000 0.00000 0.00000 2.78538 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65734 0.00000 0.00000 0.00000 0.00000 2.65734 R34 2.65591 0.00000 0.00000 0.00000 0.00000 2.65591 R35 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R36 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R37 2.65653 0.00000 0.00000 0.00000 0.00000 2.65653 R38 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R39 2.65443 0.00000 0.00000 0.00000 0.00000 2.65443 R40 2.62495 0.00000 0.00000 0.00000 0.00000 2.62495 R41 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R42 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R43 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R44 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R45 2.62564 0.00000 0.00000 0.00000 0.00000 2.62564 R46 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R47 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R48 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R49 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R50 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55812 0.00000 0.00000 0.00000 0.00000 1.55812 A2 1.86711 0.00000 0.00000 0.00000 0.00000 1.86711 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26700 0.00000 0.00000 0.00000 0.00000 2.26700 A6 1.78564 0.00000 0.00000 0.00000 0.00000 1.78564 A7 1.78604 0.00000 0.00000 0.00000 0.00000 1.78604 A8 1.96643 0.00000 0.00000 0.00000 0.00000 1.96643 A9 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A12 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A15 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A16 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A19 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 A20 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A21 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.86725 0.00000 0.00000 0.00000 0.00000 1.86725 A24 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A25 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A26 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A27 1.94814 0.00000 0.00000 0.00000 0.00000 1.94814 A28 1.93564 0.00000 0.00000 0.00000 0.00000 1.93564 A29 1.88115 0.00000 0.00000 0.00000 0.00000 1.88115 A30 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A31 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A32 1.88752 0.00000 0.00000 0.00000 0.00000 1.88752 A33 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A34 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A35 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A36 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A37 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A38 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A39 1.97961 0.00000 0.00000 0.00000 0.00000 1.97961 A40 2.13560 0.00000 0.00000 0.00000 0.00000 2.13560 A41 2.16765 0.00000 0.00000 0.00000 0.00000 2.16765 A42 1.93159 0.00000 0.00000 0.00000 0.00000 1.93159 A43 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A48 2.11637 0.00000 0.00000 0.00000 0.00000 2.11637 A49 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A50 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A51 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A52 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A53 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A54 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A55 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A58 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A59 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A60 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A61 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A62 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IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 8 hours 54 minutes 28.8 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 03:27:34 2023.