Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_carbontetrachloride.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-21630.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 21632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=carbontetrach loride) ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=11,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=11,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-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 2.13129 5.33038 7.72354 F -0.29028 7.47044 1.32544 F 2.89731 10.20974 4.81738 O 2.63403 5.9347 5.02504 H 1.69092 5.76017 4.90966 N 5.24055 6.03249 1.66086 N 4.9672 8.10324 2.53636 N 4.75038 7.14997 3.48558 N 1.85561 7.7105 8.76275 N -0.03331 9.15924 16.00028 C 5.25457 7.38253 1.46893 C 4.91776 5.92427 2.93372 C 4.37796 7.51612 4.8346 C 2.85749 7.33835 5.12389 C 1.98532 8.1362 4.0819 C 1.20026 7.44756 3.14836 C 0.46573 8.16151 2.21319 C 0.4333 9.55774 2.20811 C 1.24445 10.19735 3.11236 C 2.01903 9.53059 4.00981 C 2.50406 7.84482 6.47113 C 2.1594 7.11849 7.59899 C 1.71497 5.48985 9.36948 C 1.61824 6.83076 9.75232 C 1.26899 7.31279 11.10242 C 1.17009 6.43868 12.1953 C 0.83586 6.90958 13.4563 C 0.59225 8.2768 13.6517 C 0.69249 9.15925 12.56599 C 1.02852 8.67978 11.30881 C 0.24639 8.76586 14.95032 H 5.48866 7.8432 0.52075 H 4.7925 5.00895 3.49096 H 1.19426 6.36756 3.07891 H -0.26295 10.07718 1.55462 H 2.50841 8.91876 6.61056 H 1.5473 4.61136 9.97441 H 1.36482 5.37914 12.07412 H 0.76493 6.22554 14.29385 H 0.50623 10.21658 12.71437 H 1.10738 9.36008 10.47037 H 4.66962 8.55219 4.98337 H 4.92303 6.88568 5.54021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7927 estimate D2E/DX2 ! ! R2 R(1,23) 1.7052 estimate D2E/DX2 ! ! R3 R(2,17) 1.3554 estimate D2E/DX2 ! ! R4 R(3,20) 1.3729 estimate D2E/DX2 ! ! R5 R(4,5) 0.966 estimate D2E/DX2 ! ! R6 R(4,14) 1.4248 estimate D2E/DX2 ! ! R7 R(6,11) 1.3637 estimate D2E/DX2 ! ! R8 R(6,12) 1.3176 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3546 estimate D2E/DX2 ! ! R12 R(8,13) 1.4466 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3452 estimate D2E/DX2 ! ! R15 R(10,31) 1.1556 estimate D2E/DX2 ! ! R16 R(11,32) 1.0798 estimate D2E/DX2 ! ! R17 R(12,33) 1.0789 estimate D2E/DX2 ! ! R18 R(13,14) 1.5579 estimate D2E/DX2 ! ! R19 R(13,42) 1.0866 estimate D2E/DX2 ! ! R20 R(13,43) 1.092 estimate D2E/DX2 ! ! R21 R(14,15) 1.5758 estimate D2E/DX2 ! ! R22 R(14,21) 1.4821 estimate D2E/DX2 ! ! R23 R(15,16) 1.4007 estimate D2E/DX2 ! ! R24 R(15,20) 1.3967 estimate D2E/DX2 ! ! R25 R(16,17) 1.387 estimate D2E/DX2 ! ! R26 R(16,34) 1.0822 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.3729 estimate D2E/DX2 ! ! R29 R(18,35) 1.087 estimate D2E/DX2 ! ! R30 R(19,20) 1.3601 estimate D2E/DX2 ! ! R31 R(21,22) 1.3851 estimate D2E/DX2 ! ! R32 R(21,36) 1.083 estimate D2E/DX2 ! ! R33 R(23,24) 1.3978 estimate D2E/DX2 ! ! R34 R(23,37) 1.0797 estimate D2E/DX2 ! ! R35 R(24,25) 1.4755 estimate D2E/DX2 ! ! R36 R(25,26) 1.4029 estimate D2E/DX2 ! ! R37 R(25,30) 1.4032 estimate D2E/DX2 ! ! R38 R(26,27) 1.3869 estimate D2E/DX2 ! ! R39 R(26,38) 1.0841 estimate D2E/DX2 ! ! R40 R(27,28) 1.4024 estimate D2E/DX2 ! ! R41 R(27,39) 1.0837 estimate D2E/DX2 ! ! R42 R(28,29) 1.4027 estimate D2E/DX2 ! ! R43 R(28,31) 1.4301 estimate D2E/DX2 ! ! R44 R(29,30) 1.3868 estimate D2E/DX2 ! ! R45 R(29,40) 1.0838 estimate D2E/DX2 ! ! R46 R(30,41) 1.0826 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7176 estimate D2E/DX2 ! ! A2 A(5,4,14) 109.8401 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6967 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.4776 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2418 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.8984 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.9418 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.1253 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.2395 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6339 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4581 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.6605 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8812 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2996 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4528 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.1445 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2034 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5355 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.1499 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.6319 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.4778 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.2441 estimate D2E/DX2 ! ! A24 A(13,14,15) 111.0773 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.2564 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.2224 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1323 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.7546 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.0316 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5448 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.4443 estimate D2E/DX2 ! ! A32 A(17,16,34) 117.8704 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.3284 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6287 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.9613 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7217 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.6551 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.4892 estimate D2E/DX2 ! ! A39 A(18,19,20) 122.8671 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.6181 estimate D2E/DX2 ! ! A41 A(3,20,19) 120.6604 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.6458 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3424 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.0633 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.5942 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.1246 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.7007 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1211 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7744 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.173 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0459 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.4351 estimate D2E/DX2 ! ! A53 A(9,24,25) 120.0818 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4764 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7309 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.5642 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7048 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.9111 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.611 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.4743 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9698 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.2742 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.7557 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.542 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1269 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.331 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.097 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.7023 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.2007 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7744 estimate D2E/DX2 ! ! A71 A(25,30,41) 119.0625 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.1631 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9069 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9785 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.3811 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.988 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1098 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0226 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -161.9816 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -41.8399 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 77.7861 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2051 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.784 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2468 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.583 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.0832 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.9945 estimate D2E/DX2 ! ! D14 D(8,7,11,6) -0.077 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.6633 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.2199 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.6175 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 179.0031 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.8343 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.8142 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -20.1615 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.4 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -76.8469 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 161.1774 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 42.9388 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.6873 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8973 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9965 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.1396 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.2692 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.6363 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.4334 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.1577 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.2093 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.561 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.9698 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.6631 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.5362 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 178.8134 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 111.7316 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.9188 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5163 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 56.8333 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.9769 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8864 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -108.2572 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.8795 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1029 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.7603 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -178.2451 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6477 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4718 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.1257 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.9448 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.1984 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.7733 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.0835 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6975 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.9968 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.5049 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.7944 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.595 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.4652 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 4.746 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -171.1937 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.0903 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.6786 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.4818 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.3105 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.1227 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -179.7551 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -177.0112 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.111 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.59 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6403 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.4576 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5926 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -172.3103 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 7.647 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 8.689 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -171.3538 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7652 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.9311 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2771 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.0266 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7021 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.2164 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.3393 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7422 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.034 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8361 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.2842 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.5178 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1519 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.953 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.6512 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.2439 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0902 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9085 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9851 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0136 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1583 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9241 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.843 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.131289 5.330385 7.723544 2 9 0 -0.290277 7.470441 1.325441 3 9 0 2.897309 10.209745 4.817376 4 8 0 2.634031 5.934702 5.025036 5 1 0 1.690917 5.760170 4.909658 6 7 0 5.240554 6.032490 1.660862 7 7 0 4.967196 8.103236 2.536357 8 7 0 4.750379 7.149967 3.485578 9 7 0 1.855611 7.710500 8.762746 10 7 0 -0.033307 9.159243 16.000279 11 6 0 5.254565 7.382534 1.468934 12 6 0 4.917759 5.924272 2.933718 13 6 0 4.377957 7.516118 4.834603 14 6 0 2.857493 7.338346 5.123887 15 6 0 1.985318 8.136202 4.081903 16 6 0 1.200262 7.447562 3.148356 17 6 0 0.465728 8.161513 2.213191 18 6 0 0.433302 9.557739 2.208111 19 6 0 1.244449 10.197353 3.112360 20 6 0 2.019033 9.530595 4.009811 21 6 0 2.504062 7.844820 6.471125 22 6 0 2.159398 7.118487 7.598985 23 6 0 1.714967 5.489847 9.369476 24 6 0 1.618237 6.830764 9.752319 25 6 0 1.268991 7.312793 11.102415 26 6 0 1.170089 6.438682 12.195302 27 6 0 0.835855 6.909584 13.456301 28 6 0 0.592248 8.276796 13.651703 29 6 0 0.692487 9.159254 12.565990 30 6 0 1.028515 8.679782 11.308813 31 6 0 0.246385 8.765856 14.950323 32 1 0 5.488663 7.843196 0.520749 33 1 0 4.792497 5.008950 3.490956 34 1 0 1.194264 6.367564 3.078912 35 1 0 -0.262950 10.077180 1.554615 36 1 0 2.508413 8.918762 6.610561 37 1 0 1.547300 4.611362 9.974412 38 1 0 1.364824 5.379138 12.074118 39 1 0 0.764930 6.225540 14.293853 40 1 0 0.506228 10.216581 12.714370 41 1 0 1.107378 9.360079 10.470373 42 1 0 4.669617 8.552186 4.983365 43 1 0 4.923033 6.885684 5.540213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167953 0.000000 3 F 5.730685 5.464257 0.000000 4 O 2.810675 4.959544 4.288173 0.000000 5 H 2.880381 4.438104 4.611140 0.966042 0.000000 6 N 6.849569 5.724535 5.736187 4.256899 4.819622 7 N 6.529776 5.432105 3.731603 4.042242 4.675096 8 N 5.303854 5.493369 3.817040 2.885434 3.649637 9 N 2.611683 7.744415 4.785113 4.210685 4.321712 10 N 9.372832 14.773928 11.608160 11.745991 11.727255 11 C 7.286036 5.547395 4.976127 4.648578 5.212507 12 C 5.573110 5.665760 5.098594 3.096633 3.787318 13 C 4.262737 5.840267 3.073799 2.361868 3.210790 14 C 3.364149 4.934987 2.887987 1.424754 1.974192 15 C 4.599507 3.635884 2.381644 2.481316 2.533254 16 C 5.126558 2.354835 3.646265 2.804704 2.488015 17 C 6.415089 1.355442 4.109698 4.191264 3.812935 18 C 7.153578 2.378967 3.647562 5.089663 4.827161 19 C 6.762905 3.603403 2.374696 4.874368 4.808140 20 C 5.607689 4.096705 1.372871 3.786734 3.890179 21 C 2.833707 5.867415 2.912456 2.399295 2.728580 22 C 1.792656 6.744044 4.223475 2.872601 3.049095 23 C 1.705240 8.523512 6.663106 4.462817 4.468068 24 C 2.574934 8.663942 6.116143 4.917517 4.960123 25 C 4.011268 9.901787 7.109533 6.379420 6.398351 26 C 4.706256 11.015946 8.463923 7.335519 7.335683 27 C 6.085764 12.195921 9.474792 8.675832 8.665875 28 C 6.796547 12.384094 9.332467 9.169169 9.163178 29 C 6.338744 11.409113 8.124395 8.428126 8.436235 30 C 5.028790 10.142457 6.926177 7.042656 7.064849 31 C 8.220806 13.696843 10.573024 10.593753 10.579970 32 H 8.334653 5.846591 5.547673 5.663910 6.166392 33 H 5.010005 6.048387 5.692047 2.805244 3.492398 34 H 4.850398 2.548502 4.548074 2.459207 1.991789 35 H 8.143717 2.616936 4.544273 6.131594 5.806073 36 H 3.775898 6.153275 2.243522 3.381462 3.679412 37 H 2.434018 9.292778 7.730423 5.237226 5.195394 38 H 4.417843 11.074609 8.851191 7.183947 7.181992 39 H 6.770318 13.070690 10.498788 9.459868 9.441247 40 H 7.171058 11.742377 8.251050 9.054716 9.065132 41 H 4.983161 9.442137 5.990172 6.611775 6.649918 42 H 4.932716 6.257086 2.432310 3.316108 4.083312 43 H 3.870365 6.729402 3.959221 2.531660 3.480080 6 7 8 9 10 6 N 0.000000 7 N 2.264775 0.000000 8 N 2.195134 1.362627 0.000000 9 N 8.044272 6.971666 6.045029 0.000000 10 N 15.595162 14.401298 13.547641 7.618973 0.000000 11 C 1.363690 1.319615 2.091684 8.053580 15.565291 12 C 1.317600 2.215451 1.354583 6.822384 14.342702 13 C 3.608027 2.444145 1.446594 4.672293 12.117402 14 C 4.401907 3.425086 2.510490 3.792567 11.400364 15 C 4.569858 3.358779 2.995634 4.701950 12.131329 16 C 4.532000 3.872240 3.578493 5.658621 13.023958 17 C 5.257069 4.513430 4.582622 6.710578 13.832147 18 C 5.986362 4.772789 5.105531 6.956903 13.805811 19 C 5.951620 4.309983 4.660193 6.203613 12.992644 20 C 5.304008 3.591669 3.660937 5.092135 12.170510 21 C 5.823363 4.649323 3.800296 2.385384 9.948403 22 C 6.777479 5.872279 4.861511 1.340562 8.919326 23 C 8.493936 8.006142 6.825685 2.306339 7.777434 24 C 8.901129 8.056353 7.013148 1.345190 6.869237 25 C 10.322568 9.363700 8.376323 2.444656 5.393925 26 C 11.300801 10.511136 9.443712 3.724232 4.829851 27 C 12.621531 11.736182 10.714317 4.869376 3.505457 28 C 13.054652 11.946598 11.041281 5.081208 2.585699 29 C 12.222250 10.953623 10.146803 4.232778 3.510145 30 C 10.855063 9.633359 8.797478 2.847113 4.833963 31 C 14.457620 13.297807 12.423262 6.479930 1.155590 32 H 2.154083 2.098148 3.133024 9.008173 16.487571 33 H 2.144209 3.242898 2.141438 6.611765 14.035543 34 H 4.300651 4.188310 3.663808 5.877655 13.276375 35 H 6.830766 5.675799 6.118060 7.876968 14.476621 36 H 6.347809 4.828026 4.233269 2.553027 9.730621 37 H 9.207326 8.900199 7.668715 3.341833 7.713145 38 H 11.130321 10.553041 9.400045 4.079376 5.626607 39 H 13.403766 12.626302 11.556694 5.829909 3.486500 40 H 12.731869 11.311870 10.610728 4.869970 3.493746 41 H 10.284137 8.912152 8.181895 2.489368 5.649899 42 H 4.208784 2.505585 2.053316 4.786521 11.994099 43 H 3.984736 3.241533 2.078745 4.524833 11.796074 11 12 13 14 15 11 C 0.000000 12 C 2.094173 0.000000 13 C 3.480519 2.537464 0.000000 14 C 4.371108 3.322821 1.557915 0.000000 15 C 4.252481 3.848399 2.583754 1.575752 0.000000 16 C 4.388856 4.023216 3.598038 2.580904 1.400731 17 C 4.908532 5.034380 4.753301 3.856202 2.408709 18 C 5.340644 5.817125 5.160134 4.393650 2.817910 19 C 5.167696 5.637760 4.469230 3.849945 2.395254 20 C 4.641001 4.750385 3.209816 2.598102 1.396662 21 C 5.727206 4.693366 2.509528 1.482053 2.462190 22 C 6.872213 5.549723 3.566780 2.581043 3.665503 23 C 8.861692 7.201776 5.635811 4.769417 5.919013 24 C 9.063211 7.629017 5.680642 4.818275 5.830312 25 C 10.425623 9.053679 6.999463 6.186016 7.104837 26 C 11.516457 10.004328 8.101307 7.325410 8.329071 27 C 12.784586 11.329498 9.340666 8.584869 9.523927 28 C 13.075044 11.794898 9.625564 8.873312 9.671685 29 C 12.129054 11.004485 8.721062 7.961649 8.642788 30 C 10.787287 9.636455 7.381617 6.587710 7.310211 31 C 14.447951 13.202088 10.998160 10.267157 11.024650 32 H 1.079845 3.135382 4.466541 5.326050 5.004108 33 H 3.152139 1.078897 2.874565 3.440464 4.243722 34 H 4.484221 3.752600 3.812811 2.809034 2.181705 35 H 6.140963 6.781469 6.233408 5.475224 3.899909 36 H 6.028074 5.318937 2.935410 2.197674 2.698173 37 H 9.683303 7.915497 6.547355 5.716698 6.880263 38 H 11.472297 9.821783 8.127498 7.373755 8.477141 39 H 13.637229 12.099149 10.207692 9.471295 10.460588 40 H 12.531495 11.556240 9.185506 8.451516 9.001954 41 H 10.106223 9.117288 6.771911 5.977894 6.563627 42 H 3.749863 3.341939 1.086569 2.185623 2.862016 43 H 4.114862 2.778157 1.091989 2.155153 3.510076 16 17 18 19 20 16 C 0.000000 17 C 1.387011 0.000000 18 C 2.434160 1.396612 0.000000 19 C 2.750382 2.357871 1.372855 0.000000 20 C 2.398232 2.741347 2.400292 1.360134 0.000000 21 C 3.591448 4.731290 5.039388 4.289795 3.022442 22 C 4.564683 5.741359 6.163674 5.517821 4.326677 23 C 6.542164 7.740208 8.335200 7.844329 6.719085 24 C 6.645861 7.741939 8.108979 7.454039 6.358154 25 C 7.955498 8.965705 9.211232 8.494838 7.469019 26 C 9.103075 10.154152 10.488821 9.830207 8.791069 27 C 10.328405 11.318650 11.562723 10.861560 9.874502 28 C 10.553559 11.439793 11.516157 10.732738 9.827197 29 C 9.585382 10.403238 10.368781 9.526460 8.666361 30 C 8.254751 9.127742 9.162307 8.338554 7.414880 31 C 11.913614 12.753348 12.768163 11.965897 11.109541 32 H 5.044921 5.309949 5.598529 5.501986 5.201846 33 H 4.355268 5.503841 6.429600 6.296944 5.329783 34 H 1.082245 2.120965 3.393313 3.830264 3.398762 35 H 3.405274 2.152783 1.087034 2.171005 3.396202 36 H 3.982782 4.907428 4.908762 3.933168 2.716198 37 H 7.399967 8.602902 9.274862 8.853405 7.745828 38 H 9.163770 10.285323 10.754838 10.175598 9.093714 39 H 11.220738 12.238460 12.541080 11.875648 10.874635 40 H 9.982874 10.700454 10.527149 9.630365 8.861631 41 H 7.568242 8.368353 8.292070 7.406765 6.526795 42 H 4.077239 5.049670 5.163287 4.235447 2.988426 43 H 4.460461 5.706521 6.196811 5.513039 4.215555 21 22 23 24 25 21 C 0.000000 22 C 1.385071 0.000000 23 C 3.816937 2.446349 0.000000 24 C 3.546721 2.238858 1.397850 0.000000 25 C 4.822582 3.620028 2.554428 1.475494 0.000000 26 C 6.043419 4.750473 3.030259 2.514504 1.402945 27 C 7.242255 6.008624 4.414819 3.786531 2.427131 28 C 7.443275 6.358698 5.231162 4.283557 2.808229 29 C 6.492836 5.566659 4.972697 3.767708 2.425660 30 C 5.126171 4.180833 3.795778 2.487833 1.403242 31 C 8.822823 7.772748 6.635874 5.713651 4.238338 32 H 6.656938 7.855612 9.903484 10.061168 11.404324 33 H 4.707494 5.315944 6.652778 7.252558 8.698109 34 H 3.924916 4.682566 6.372811 6.702885 8.079334 35 H 6.067278 7.152345 9.275119 9.015566 10.057294 36 H 1.082965 2.083215 4.471982 3.875925 4.928697 37 H 4.862475 3.507562 1.079720 2.231614 2.940676 38 H 6.226635 4.866569 2.729459 2.749943 2.166198 39 H 8.175679 6.896604 5.068856 4.660468 3.409028 40 H 6.970990 6.204702 5.915351 4.634012 3.407667 41 H 4.498969 3.791616 4.069378 2.678435 2.148715 42 H 2.720924 3.898482 6.111125 5.917528 7.109369 43 H 2.763686 3.454044 5.186839 5.354113 6.668773 26 27 28 29 30 26 C 0.000000 27 C 1.386932 0.000000 28 C 2.415299 1.402425 0.000000 29 C 2.786938 2.423680 1.402695 0.000000 30 C 2.414215 2.789700 2.416994 1.386832 0.000000 31 C 3.722782 2.454653 1.430110 2.457400 3.725551 32 H 12.526689 13.778562 14.020872 13.031621 11.703637 33 H 9.535807 10.889239 11.470034 10.788482 9.421330 34 H 9.116699 10.397713 10.760646 9.902018 8.550152 35 H 11.336511 12.364917 12.260191 11.090799 9.938057 36 H 6.255497 7.327919 7.325400 6.230775 4.931610 37 H 2.900645 4.232201 5.279204 5.303801 4.312981 38 H 1.084085 2.128968 3.388520 3.870821 3.404856 39 H 2.147906 1.083716 2.156346 3.405501 3.873402 40 H 3.870745 3.405194 2.156098 1.083812 2.147120 41 H 3.393210 3.872262 3.399959 2.145711 1.082592 42 H 8.290092 9.443861 9.583364 8.583839 7.299671 43 H 7.653405 8.908987 9.299847 8.510475 7.187684 31 32 33 34 35 31 C 0.000000 32 H 15.380032 0.000000 33 H 12.887923 4.164100 0.000000 34 H 12.148279 5.211866 3.868190 0.000000 35 H 13.469372 6.256246 7.415788 4.267107 0.000000 36 H 8.642441 6.864732 5.498691 4.550620 5.880899 37 H 6.611497 10.740151 7.261169 7.124381 10.200253 38 H 4.581847 12.512313 9.249684 9.050956 11.635342 39 H 2.674518 14.650217 11.593273 11.224055 13.348403 40 H 2.677986 13.384394 11.426412 10.398576 11.187100 41 H 4.600474 10.976867 9.012474 7.974735 9.048910 42 H 10.906461 4.592216 3.846675 4.525217 6.197754 43 H 10.675029 5.141185 2.781838 4.497796 7.277710 36 37 38 39 40 36 H 0.000000 37 H 5.549137 0.000000 38 H 6.609629 2.243110 0.000000 39 H 8.326233 4.677098 2.450203 0.000000 40 H 6.553592 6.325321 4.954590 4.300012 0.000000 41 H 4.129868 4.794770 4.299554 4.955967 2.475985 42 H 2.730009 7.084455 8.442077 10.360746 8.937139 43 H 3.333083 6.019156 7.590945 9.713487 9.059336 41 42 43 41 H 0.000000 42 H 6.591623 0.000000 43 H 6.707334 1.775254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3113099 0.0577236 0.0544783 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7548725083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. EnCoef did 2 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01338 SCF Done: E(RB3LYP) = -1755.11415004 A.U. after 24 cycles NFock= 24 Conv=0.39D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93471 -24.69987 -24.69521 -19.17623 -14.41557 Alpha occ. eigenvalues -- -14.36104 -14.35028 -14.33353 -14.31818 -10.30200 Alpha occ. eigenvalues -- -10.28687 -10.27426 -10.26772 -10.26687 -10.26090 Alpha occ. eigenvalues -- -10.25020 -10.24969 -10.24755 -10.24391 -10.23277 Alpha occ. eigenvalues -- -10.23177 -10.22803 -10.22743 -10.22091 -10.21929 Alpha occ. eigenvalues -- -10.21804 -10.21193 -10.20236 -10.19522 -10.18005 Alpha occ. eigenvalues -- -8.01988 -5.98233 -5.97867 -5.97661 -1.23834 Alpha occ. eigenvalues -- -1.23042 -1.09714 -1.08516 -1.01558 -0.93553 Alpha occ. eigenvalues -- -0.92450 -0.90554 -0.88900 -0.86447 -0.85184 Alpha occ. eigenvalues -- -0.85126 -0.82406 -0.79241 -0.79100 -0.76655 Alpha occ. eigenvalues -- -0.75946 -0.73656 -0.68949 -0.67947 -0.65262 Alpha occ. eigenvalues -- -0.64779 -0.63492 -0.62895 -0.62022 -0.60977 Alpha occ. eigenvalues -- -0.59626 -0.58726 -0.56940 -0.56251 -0.55243 Alpha occ. eigenvalues -- -0.54455 -0.53419 -0.52178 -0.51801 -0.50983 Alpha occ. eigenvalues -- -0.49863 -0.48661 -0.48319 -0.47878 -0.47555 Alpha occ. eigenvalues -- -0.46860 -0.46371 -0.46138 -0.45339 -0.45065 Alpha occ. eigenvalues -- -0.44510 -0.44323 -0.43684 -0.43237 -0.42782 Alpha occ. eigenvalues -- -0.42485 -0.40709 -0.40398 -0.39760 -0.39161 Alpha occ. eigenvalues -- -0.38667 -0.38352 -0.38017 -0.36865 -0.35806 Alpha occ. eigenvalues -- -0.34661 -0.34174 -0.33934 -0.33211 -0.32489 Alpha occ. eigenvalues -- -0.30760 -0.29770 -0.29635 -0.28477 -0.27687 Alpha occ. eigenvalues -- -0.27437 -0.25534 -0.20601 Alpha virt. eigenvalues -- -0.17505 -0.09596 -0.05278 -0.04065 -0.02846 Alpha virt. eigenvalues -- -0.02620 -0.02148 -0.01998 -0.01253 -0.00972 Alpha virt. eigenvalues -- -0.00194 0.00049 0.00740 0.00861 0.01005 Alpha virt. eigenvalues -- 0.01167 0.01793 0.01941 0.02242 0.02767 Alpha virt. eigenvalues -- 0.02804 0.03081 0.03384 0.03769 0.04100 Alpha virt. eigenvalues -- 0.04364 0.04794 0.04935 0.05544 0.05904 Alpha virt. eigenvalues -- 0.06085 0.06382 0.06654 0.06748 0.06998 Alpha virt. eigenvalues -- 0.07322 0.07544 0.07999 0.08073 0.08259 Alpha virt. eigenvalues -- 0.08728 0.08901 0.09286 0.09434 0.09721 Alpha virt. eigenvalues -- 0.09986 0.10152 0.10405 0.10575 0.10813 Alpha virt. eigenvalues -- 0.11124 0.11697 0.11864 0.11920 0.12112 Alpha virt. eigenvalues -- 0.12214 0.12312 0.12482 0.12735 0.12863 Alpha virt. eigenvalues -- 0.12993 0.13145 0.13272 0.13519 0.13789 Alpha virt. eigenvalues -- 0.13912 0.14028 0.14381 0.14638 0.14855 Alpha virt. eigenvalues -- 0.14971 0.15125 0.15333 0.15609 0.15871 Alpha virt. eigenvalues -- 0.16155 0.16320 0.16653 0.17012 0.17411 Alpha virt. eigenvalues -- 0.17440 0.17901 0.18054 0.18282 0.18400 Alpha virt. eigenvalues -- 0.18650 0.18897 0.18938 0.19381 0.19461 Alpha virt. eigenvalues -- 0.19919 0.20130 0.20308 0.20413 0.20718 Alpha virt. eigenvalues -- 0.20976 0.21358 0.21750 0.21875 0.22277 Alpha virt. eigenvalues -- 0.22453 0.22726 0.22865 0.23088 0.23258 Alpha virt. eigenvalues -- 0.23386 0.23960 0.23975 0.24221 0.24489 Alpha virt. eigenvalues -- 0.24864 0.25030 0.25094 0.25395 0.25543 Alpha virt. eigenvalues -- 0.25727 0.26082 0.26439 0.26534 0.26551 Alpha virt. eigenvalues -- 0.26951 0.27071 0.27261 0.27650 0.27916 Alpha virt. eigenvalues -- 0.28314 0.28339 0.28679 0.28828 0.28987 Alpha virt. eigenvalues -- 0.29477 0.29679 0.29937 0.30104 0.30312 Alpha virt. eigenvalues -- 0.30476 0.30679 0.30906 0.31112 0.31702 Alpha virt. eigenvalues -- 0.32006 0.32377 0.32588 0.32876 0.33362 Alpha virt. eigenvalues -- 0.33729 0.34168 0.34571 0.34818 0.35097 Alpha virt. eigenvalues -- 0.35230 0.35441 0.36036 0.36335 0.36481 Alpha 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0.131798 0.021379 23 C -5.182348 0.000025 0.001062 0.008501 0.021096 -0.000269 24 C 3.901748 -0.000047 -0.009442 -0.083896 0.065725 0.000741 25 C 0.419759 0.000000 -0.000502 0.000146 0.007981 0.000010 26 C -0.480838 0.000000 -0.000021 -0.002820 0.007552 0.000004 27 C -0.261333 0.000000 0.000006 -0.000097 0.001016 -0.000000 28 C -0.024306 -0.000000 -0.000006 0.000042 0.000076 0.000000 29 C 0.097065 -0.000000 -0.000049 0.000520 -0.001712 -0.000001 30 C 0.713876 -0.000002 0.000082 0.004621 -0.005998 -0.000008 31 C -0.019760 -0.000000 -0.000000 0.000002 0.000012 -0.000000 32 H 0.000177 -0.000117 -0.000053 -0.000172 0.000192 -0.075358 33 H 0.002433 -0.000089 -0.000036 -0.004454 -0.000674 -0.058550 34 H 0.012993 -0.021506 0.001942 0.009214 -0.037061 0.002738 35 H 0.000018 -0.006537 0.004086 -0.000266 -0.000702 -0.000190 36 H 0.019253 -0.000296 0.014510 0.024518 0.009649 -0.000835 37 H -0.232507 0.000000 -0.000009 -0.000528 -0.001429 0.000001 38 H 0.047185 0.000000 0.000003 0.000056 0.000245 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C -0.006220 1.620221 0.960310 23.402842 1.269100 -6.915025 23 C -0.029858 -0.114743 0.501081 1.269100 18.781999 -7.372837 24 C -0.045719 0.117032 0.803701 -6.915025 -7.372837 18.113413 25 C -0.011353 0.026546 -0.038167 -0.258610 -1.250637 1.124517 26 C -0.003098 -0.000359 0.186289 -1.711207 1.127256 -0.394455 27 C 0.000002 -0.001670 0.023306 0.581060 -0.354879 0.107298 28 C 0.000199 0.002457 -0.027733 -0.138207 -0.190716 -0.736912 29 C 0.004513 -0.008570 0.100365 -0.369912 0.263535 0.038662 30 C 0.014778 0.031083 -0.364216 -0.141147 -2.484397 0.322766 31 C -0.000005 0.000010 -0.002960 0.037896 -0.011465 0.351105 32 H 0.005536 -0.004610 0.001273 0.000761 0.000031 0.000030 33 H -0.005409 0.013659 0.011796 0.004686 -0.003047 0.002209 34 H 0.069099 0.039584 0.033853 0.019557 0.002010 -0.007878 35 H -0.067584 0.134266 -0.002955 -0.004780 0.000015 -0.000495 36 H 0.129972 0.149181 0.277207 0.091535 -0.030625 -0.041409 37 H 0.000504 -0.000104 0.009514 0.160100 0.619304 -0.244008 38 H -0.000179 -0.000009 0.000772 -0.072489 -0.050153 -0.007386 39 H 0.000007 -0.000007 0.000173 0.007074 0.014164 0.003764 40 H -0.000196 -0.000350 0.002142 0.005019 0.006062 0.002593 41 H 0.003356 0.004995 -0.005933 -0.022660 -0.002149 0.022492 42 H 0.000376 0.029586 0.171864 0.125901 -0.000090 0.026287 43 H -0.023378 -0.133804 -0.145876 -0.097913 0.055007 -0.077200 25 26 27 28 29 30 1 S 0.419759 -0.480838 -0.261333 -0.024306 0.097065 0.713876 2 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000502 -0.000021 0.000006 -0.000006 -0.000049 0.000082 4 O 0.000146 -0.002820 -0.000097 0.000042 0.000520 0.004621 5 H 0.007981 0.007552 0.001016 0.000076 -0.001712 -0.005998 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000015 -0.000018 0.000001 0.000000 0.000005 0.000081 8 N -0.001401 -0.000478 0.000012 0.000004 0.000157 0.001602 9 N -0.440899 -0.225790 -0.054240 0.009616 0.177458 0.499968 10 N 0.044461 0.045604 -0.038364 1.026500 0.034939 0.005595 11 C 0.000015 0.000025 -0.000001 0.000001 0.000002 0.000015 12 C -0.000696 -0.000338 -0.000004 0.000001 0.000120 0.000828 13 C 0.001444 0.000412 -0.002298 -0.000252 -0.000926 -0.021446 14 C -0.229459 -0.161622 0.038040 -0.013696 0.056748 0.053737 15 C 0.028070 0.021914 0.004762 -0.000436 0.008993 0.002519 16 C -0.021309 -0.001707 0.001162 -0.000293 0.003330 -0.005297 17 C -0.006198 -0.000891 0.000087 -0.000120 0.000622 -0.002509 18 C 0.002237 0.000535 0.000025 0.000090 -0.000286 0.000806 19 C -0.011353 -0.003098 0.000002 0.000199 0.004513 0.014778 20 C 0.026546 -0.000359 -0.001670 0.002457 -0.008570 0.031083 21 C -0.038167 0.186289 0.023306 -0.027733 0.100365 -0.364216 22 C -0.258610 -1.711207 0.581060 -0.138207 -0.369912 -0.141147 23 C -1.250637 1.127256 -0.354879 -0.190716 0.263535 -2.484397 24 C 1.124517 -0.394455 0.107298 -0.736912 0.038662 0.322766 25 C 9.786972 1.211666 -2.351342 0.559411 -1.957755 0.588137 26 C 1.211666 9.335408 -0.358073 0.699575 -0.732194 -0.845102 27 C -2.351342 -0.358073 11.283726 -1.069734 -2.001753 -0.451237 28 C 0.559411 0.699575 -1.069734 15.990743 0.277450 -0.100622 29 C -1.957755 -0.732194 -2.001753 0.277450 11.460887 -0.892462 30 C 0.588137 -0.845102 -0.451237 -0.100622 -0.892462 9.336044 31 C -2.046233 -1.650365 1.290896 -12.319090 -0.392518 -0.327149 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000204 -0.000017 -0.000002 -0.000001 -0.000010 0.000023 34 H -0.001203 -0.000406 -0.000067 0.000015 0.000074 0.000475 35 H 0.000021 -0.000000 0.000001 0.000000 -0.000006 -0.000015 36 H 0.061638 0.009393 0.005614 -0.001079 -0.037211 -0.028811 37 H -0.084433 -0.006531 0.037449 0.002127 -0.000650 -0.065375 38 H -0.038014 0.504588 0.012904 -0.010058 -0.044164 0.003349 39 H 0.065192 -0.036337 0.262910 0.007116 0.076560 0.014477 40 H 0.052019 0.029970 0.063570 -0.027257 0.281067 -0.031429 41 H -0.100112 -0.020193 -0.041699 -0.036811 0.077558 0.432926 42 H 0.000368 0.001140 -0.000206 0.000010 -0.000482 -0.001336 43 H -0.003947 -0.000953 0.000416 -0.000388 0.000145 -0.005037 31 32 33 34 35 36 1 S -0.019760 0.000177 0.002433 0.012993 0.000018 0.019253 2 F -0.000000 -0.000117 -0.000089 -0.021506 -0.006537 -0.000296 3 F -0.000000 -0.000053 -0.000036 0.001942 0.004086 0.014510 4 O 0.000002 -0.000172 -0.004454 0.009214 -0.000266 0.024518 5 H 0.000012 0.000192 -0.000674 -0.037061 -0.000702 0.009649 6 N -0.000000 -0.075358 -0.058550 0.002738 -0.000190 -0.000835 7 N 0.000000 -0.082083 0.014369 0.000617 0.002348 -0.001742 8 N -0.000000 0.012957 -0.105287 0.019646 -0.000421 -0.005120 9 N -0.003942 -0.000002 -0.000301 0.000967 0.000057 -0.065779 10 N -0.867141 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.445536 0.028048 0.010777 0.000155 0.000980 12 C 0.000000 0.020765 0.430497 -0.017495 0.000456 -0.003368 13 C 0.000069 0.009768 -0.014089 -0.062224 -0.003212 -0.034012 14 C -0.000531 -0.003287 0.018322 -0.096189 -0.012599 -0.222833 15 C -0.000220 0.000977 0.022658 -0.207209 -0.016542 -0.088283 16 C 0.000033 0.000430 -0.014766 0.426032 -0.093605 -0.044621 17 C 0.000001 -0.006568 -0.014528 0.091594 -0.241118 -0.023834 18 C 0.000001 -0.004412 0.001988 -0.066212 0.526717 0.012308 19 C -0.000005 0.005536 -0.005409 0.069099 -0.067584 0.129972 20 C 0.000010 -0.004610 0.013659 0.039584 0.134266 0.149181 21 C -0.002960 0.001273 0.011796 0.033853 -0.002955 0.277207 22 C 0.037896 0.000761 0.004686 0.019557 -0.004780 0.091535 23 C -0.011465 0.000031 -0.003047 0.002010 0.000015 -0.030625 24 C 0.351105 0.000030 0.002209 -0.007878 -0.000495 -0.041409 25 C -2.046233 0.000001 0.000204 -0.001203 0.000021 0.061638 26 C -1.650365 0.000000 -0.000017 -0.000406 -0.000000 0.009393 27 C 1.290896 -0.000000 -0.000002 -0.000067 0.000001 0.005614 28 C -12.319090 0.000000 -0.000001 0.000015 0.000000 -0.001079 29 C -0.392518 0.000000 -0.000010 0.000074 -0.000006 -0.037211 30 C -0.327149 0.000002 0.000023 0.000475 -0.000015 -0.028811 31 C 23.875076 0.000000 0.000000 0.000001 -0.000000 -0.000860 32 H 0.000000 0.486730 0.000507 -0.000427 -0.000248 0.000214 33 H 0.000000 0.000507 0.490158 -0.003419 0.000033 -0.000440 34 H 0.000001 -0.000427 -0.003419 0.591135 -0.000922 -0.007910 35 H -0.000000 -0.000248 0.000033 -0.000922 0.557903 -0.000008 36 H -0.000860 0.000214 -0.000440 -0.007910 -0.000008 0.576140 37 H 0.004762 -0.000000 -0.000236 0.000439 -0.000003 0.000298 38 H 0.031727 0.000000 0.000019 -0.000043 0.000000 -0.000157 39 H -0.122662 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 40 H -0.091246 -0.000000 0.000000 -0.000001 0.000000 0.001011 41 H 0.038413 0.000000 0.000004 0.000044 -0.000017 -0.012087 42 H 0.000016 -0.000710 0.002263 0.006986 -0.001055 -0.029278 43 H -0.000011 0.000478 -0.009829 -0.002859 0.000243 -0.001164 37 38 39 40 41 42 1 S -0.232507 0.047185 -0.001728 -0.001105 0.011270 -0.009454 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000059 3 F -0.000009 0.000003 -0.000000 0.000002 0.000005 -0.026006 4 O -0.000528 0.000056 0.000001 -0.000002 0.000154 0.002265 5 H -0.001429 0.000245 0.000002 0.000000 0.000047 -0.003301 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008759 7 N 0.000022 -0.000003 0.000000 0.000000 -0.000010 0.005694 8 N 0.000228 -0.000040 0.000001 -0.000002 0.000121 -0.051257 9 N -0.007010 0.003299 -0.000080 -0.000774 0.010492 -0.006819 10 N -0.000003 -0.000356 0.001186 0.001201 -0.000636 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000003 0.004415 12 C 0.000005 -0.000019 0.000000 -0.000000 0.000004 -0.014530 13 C -0.005811 0.001545 -0.000044 0.000075 -0.000132 0.291708 14 C 0.009163 -0.005997 0.000491 0.000892 -0.009949 -0.071729 15 C -0.007173 0.000156 0.000008 0.000356 -0.007464 -0.145004 16 C 0.004966 -0.000693 0.000013 0.000052 -0.001548 -0.013696 17 C 0.001014 -0.000115 0.000002 0.000022 -0.000992 0.011400 18 C -0.000116 0.000014 -0.000001 -0.000021 0.000325 -0.001790 19 C 0.000504 -0.000179 0.000007 -0.000196 0.003356 0.000376 20 C -0.000104 -0.000009 -0.000007 -0.000350 0.004995 0.029586 21 C 0.009514 0.000772 0.000173 0.002142 -0.005933 0.171864 22 C 0.160100 -0.072489 0.007074 0.005019 -0.022660 0.125901 23 C 0.619304 -0.050153 0.014164 0.006062 -0.002149 -0.000090 24 C -0.244008 -0.007386 0.003764 0.002593 0.022492 0.026287 25 C -0.084433 -0.038014 0.065192 0.052019 -0.100112 0.000368 26 C -0.006531 0.504588 -0.036337 0.029970 -0.020193 0.001140 27 C 0.037449 0.012904 0.262910 0.063570 -0.041699 -0.000206 28 C 0.002127 -0.010058 0.007116 -0.027257 -0.036811 0.000010 29 C -0.000650 -0.044164 0.076560 0.281067 0.077558 -0.000482 30 C -0.065375 0.003349 0.014477 -0.031429 0.432926 -0.001336 31 C 0.004762 0.031727 -0.122662 -0.091246 0.038413 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000710 33 H -0.000236 0.000019 -0.000000 0.000000 0.000004 0.002263 34 H 0.000439 -0.000043 -0.000000 -0.000001 0.000044 0.006986 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000017 -0.001055 36 H 0.000298 -0.000157 0.000009 0.001011 -0.012087 -0.029278 37 H 0.464523 -0.032299 0.005161 -0.000541 0.002581 0.000121 38 H -0.032299 0.609541 -0.037910 0.004286 -0.008177 -0.000024 39 H 0.005161 -0.037910 0.509023 -0.004477 0.003900 -0.000001 40 H -0.000541 0.004286 -0.004477 0.503583 -0.028525 -0.000028 41 H 0.002581 -0.008177 0.003900 -0.028525 0.504646 0.000673 42 H 0.000121 -0.000024 -0.000001 -0.000028 0.000673 0.474781 43 H -0.000229 0.000244 -0.000006 0.000058 -0.001014 -0.037126 43 1 S -0.047688 2 F 0.000007 3 F 0.008778 4 O 0.000863 5 H 0.001119 6 N 0.000005 7 N -0.014195 8 N -0.003086 9 N 0.004057 10 N 0.000000 11 C -0.008805 12 C 0.001241 13 C 0.538955 14 C 0.131902 15 C -0.004999 16 C 0.055274 17 C 0.032808 18 C -0.009159 19 C -0.023378 20 C -0.133804 21 C -0.145876 22 C -0.097913 23 C 0.055007 24 C -0.077200 25 C -0.003947 26 C -0.000953 27 C 0.000416 28 C -0.000388 29 C 0.000145 30 C -0.005037 31 C -0.000011 32 H 0.000478 33 H -0.009829 34 H -0.002859 35 H 0.000243 36 H -0.001164 37 H -0.000229 38 H 0.000244 39 H -0.000006 40 H 0.000058 41 H -0.001014 42 H -0.037126 43 H 0.544156 Mulliken charges: 1 1 S -0.468394 2 F -0.168061 3 F -0.105793 4 O -0.159802 5 H 0.236488 6 N -0.179596 7 N -0.103396 8 N 0.114275 9 N 0.270368 10 N -0.193848 11 C -0.114946 12 C 0.003109 13 C -0.649893 14 C 0.748968 15 C 1.433904 16 C -0.051809 17 C -0.612959 18 C -0.067698 19 C -0.039266 20 C -1.195206 21 C -0.449958 22 C 0.159820 23 C 0.693985 24 C -0.969865 25 C 0.861441 26 C -0.547518 27 C -0.727265 28 C 2.122285 29 C -0.520116 30 C -0.254198 31 C -1.773862 32 H 0.191682 33 H 0.191308 34 H 0.193242 35 H 0.226959 36 H 0.298324 37 H 0.366688 38 H 0.088353 39 H 0.232023 40 H 0.231974 41 H 0.186096 42 H 0.249248 43 H 0.252909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.468394 2 F -0.168061 3 F -0.105793 4 O 0.076686 6 N -0.179596 7 N -0.103396 8 N 0.114275 9 N 0.270368 10 N -0.193848 11 C 0.076736 12 C 0.194417 13 C -0.147737 14 C 0.748968 15 C 1.433904 16 C 0.141433 17 C -0.612959 18 C 0.159261 19 C -0.039266 20 C -1.195206 21 C -0.151634 22 C 0.159820 23 C 1.060673 24 C -0.969865 25 C 0.861441 26 C -0.459165 27 C -0.495242 28 C 2.122285 29 C -0.288142 30 C -0.068102 31 C -1.773862 Electronic spatial extent (au): = 102125.7941 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0320 Y= -8.0822 Z= 5.0467 Tot= 9.5285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.7741 YY= -304.0400 ZZ= -198.5288 XY= -10.0617 XZ= 32.7018 YZ= -39.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.0068 YY= -73.2590 ZZ= 32.2522 XY= -10.0617 XZ= 32.7018 YZ= -39.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1192.7161 YYY= -5606.8012 ZZZ= -5331.5986 XYY= -559.6487 XXY= -1445.7351 XXZ= -1202.4704 XZZ= 5.3791 YZZ= -2372.0319 YYZ= -2059.4151 XYZ= 153.3436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8121.8384 YYYY= -81587.5905 ZZZZ= -112880.0646 XXXY= -8587.5452 XXXZ= -5657.1288 YYYX= -10740.2489 YYYZ= -38495.0477 ZZZX= -1578.5602 ZZZY= -52379.8275 XXYY= -12837.5767 XXZZ= -12951.0567 YYZZ= -36217.2535 XXYZ= -9401.5547 YYXZ= -1384.1356 ZZXY= -471.0424 N-N= 2.787754872508D+03 E-N=-9.688340001226D+03 KE= 1.749286371650D+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 -0.000992451 0.001126530 0.002626345 2 9 -0.001296423 -0.001737294 -0.001960134 3 9 0.001857123 0.001730690 0.001669982 4 8 -0.000005332 0.000238258 -0.000493454 5 1 0.000681217 0.000394127 0.000282262 6 7 0.000159143 0.001113558 -0.001041984 7 7 0.000004561 -0.001494079 0.000082152 8 7 0.000009465 -0.001227659 -0.001510683 9 7 -0.000197199 0.000096627 0.001324651 10 7 -0.000118667 0.000183409 0.000456397 11 6 0.000839172 0.001586853 -0.002960773 12 6 -0.001010942 -0.000397374 0.003776391 13 6 0.000941464 0.000572581 0.002510957 14 6 -0.001662700 -0.002713018 -0.000796064 15 6 0.001074352 0.000371154 0.001195251 16 6 0.000072898 -0.001245023 -0.001076760 17 6 0.001441979 0.002419739 0.002522460 18 6 -0.001323103 -0.002806540 -0.000582675 19 6 0.001697408 0.006644673 0.001500792 20 6 -0.003745027 -0.004746009 -0.003877129 21 6 -0.000010487 0.000135502 0.001032304 22 6 0.000241301 -0.001579587 -0.001253764 23 6 0.000873877 -0.002384949 -0.002877276 24 6 0.000045458 0.002761077 -0.000634127 25 6 -0.000251916 0.000271147 0.000621751 26 6 0.000380313 -0.001525123 -0.000254600 27 6 -0.000166852 -0.000724350 0.001278615 28 6 0.000282708 -0.000500558 -0.000976981 29 6 -0.000239439 0.001712619 0.000143064 30 6 0.000017428 0.000479702 -0.000357095 31 6 0.000198104 -0.000246787 -0.000745996 32 1 -0.000057000 -0.000114230 0.000288678 33 1 0.000129626 0.000573799 0.000031816 34 1 -0.000204657 0.000528398 0.000909728 35 1 0.000475293 -0.000288020 0.000061111 36 1 0.000147185 -0.000059860 -0.000050851 37 1 0.000216135 0.000365530 -0.000241679 38 1 -0.000269300 0.000798118 0.000118981 39 1 0.000101102 0.000304916 -0.000724506 40 1 0.000141036 -0.000653573 -0.000268890 41 1 -0.000190372 -0.000132166 0.000671328 42 1 -0.000086852 0.000078319 -0.000001817 43 1 -0.000199629 0.000088874 -0.000417781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644673 RMS 0.001414071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004063071 RMS 0.000728003 Search for a local minimum. Step number 1 out of a maximum of 236 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 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-6.00645398D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05578592 RMS(Int)= 0.00148376 Iteration 2 RMS(Cart)= 0.00237215 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00093 0.00000 -0.00349 -0.00349 3.38414 R2 3.22244 -0.00288 0.00000 -0.00823 -0.00823 3.21420 R3 2.56141 0.00289 0.00000 0.00536 0.00536 2.56678 R4 2.59435 0.00303 0.00000 0.00599 0.00599 2.60034 R5 1.82556 -0.00077 0.00000 -0.00142 -0.00142 1.82414 R6 2.69239 -0.00071 0.00000 -0.00171 -0.00171 2.69069 R7 2.57700 0.00030 0.00000 0.00085 0.00085 2.57785 R8 2.48990 0.00274 0.00000 0.00448 0.00448 2.49438 R9 2.57499 0.00071 0.00000 0.00110 0.00110 2.57609 R10 2.49371 0.00023 0.00000 0.00042 0.00042 2.49413 R11 2.55979 -0.00178 0.00000 -0.00346 -0.00346 2.55633 R12 2.73367 0.00125 0.00000 0.00323 0.00323 2.73690 R13 2.53329 0.00070 0.00000 0.00127 0.00127 2.53457 R14 2.54204 -0.00140 0.00000 -0.00245 -0.00245 2.53959 R15 2.18375 0.00051 0.00000 0.00039 0.00039 2.18414 R16 2.04061 -0.00032 0.00000 -0.00087 -0.00087 2.03974 R17 2.03882 -0.00048 0.00000 -0.00134 -0.00134 2.03748 R18 2.94403 0.00066 0.00000 0.00244 0.00244 2.94647 R19 2.05332 0.00005 0.00000 0.00014 0.00014 2.05346 R20 2.06356 -0.00042 0.00000 -0.00121 -0.00121 2.06235 R21 2.97774 0.00017 0.00000 0.00067 0.00067 2.97841 R22 2.80067 -0.00000 0.00000 -0.00000 -0.00000 2.80067 R23 2.64700 -0.00068 0.00000 -0.00167 -0.00167 2.64533 R24 2.63931 0.00041 0.00000 0.00092 0.00092 2.64023 R25 2.62107 -0.00036 0.00000 -0.00093 -0.00093 2.62014 R26 2.04515 -0.00058 0.00000 -0.00163 -0.00163 2.04351 R27 2.63921 0.00017 0.00000 0.00034 0.00034 2.63955 R28 2.59432 0.00271 0.00000 0.00553 0.00553 2.59986 R29 2.05420 -0.00048 0.00000 -0.00136 -0.00136 2.05284 R30 2.57028 0.00087 0.00000 0.00180 0.00181 2.57209 R31 2.61740 -0.00110 0.00000 -0.00228 -0.00228 2.61513 R32 2.04651 -0.00007 0.00000 -0.00018 -0.00018 2.04632 R33 2.64155 0.00186 0.00000 0.00403 0.00403 2.64558 R34 2.04038 -0.00047 0.00000 -0.00129 -0.00129 2.03908 R35 2.78828 -0.00001 0.00000 -0.00004 -0.00004 2.78824 R36 2.65118 0.00017 0.00000 0.00037 0.00037 2.65155 R37 2.65174 0.00045 0.00000 0.00099 0.00099 2.65273 R38 2.62092 -0.00028 0.00000 -0.00057 -0.00057 2.62035 R39 2.04862 -0.00084 0.00000 -0.00237 -0.00237 2.04626 R40 2.65020 0.00021 0.00000 0.00047 0.00047 2.65067 R41 2.04793 -0.00076 0.00000 -0.00213 -0.00213 2.04579 R42 2.65071 0.00021 0.00000 0.00047 0.00047 2.65118 R43 2.70252 -0.00030 0.00000 -0.00074 -0.00074 2.70178 R44 2.62073 -0.00050 0.00000 -0.00105 -0.00105 2.61968 R45 2.04811 -0.00070 0.00000 -0.00196 -0.00196 2.04615 R46 2.04580 -0.00062 0.00000 -0.00172 -0.00172 2.04408 A1 1.54841 0.00014 0.00000 0.00027 0.00025 1.54866 A2 1.91707 -0.00049 0.00000 -0.00306 -0.00306 1.91401 A3 1.79240 0.00108 0.00000 0.00575 0.00575 1.79814 A4 1.78857 0.00157 0.00000 0.00592 0.00592 1.79449 A5 1.90663 0.00002 0.00000 -0.00051 -0.00051 1.90611 A6 2.11008 0.00064 0.00000 0.00289 0.00289 2.11297 A7 2.26629 -0.00066 0.00000 -0.00231 -0.00232 2.26397 A8 1.97121 -0.00078 0.00000 -0.00289 -0.00289 1.96831 A9 2.00931 -0.00197 0.00000 -0.00812 -0.00812 2.00120 A10 2.15094 0.00101 0.00000 0.00419 0.00419 2.15513 A11 2.12291 0.00096 0.00000 0.00393 0.00393 2.12684 A12 1.92786 -0.00070 0.00000 -0.00303 -0.00303 1.92482 A13 2.21064 0.00066 0.00000 0.00343 0.00343 2.21407 A14 2.14468 0.00004 0.00000 -0.00039 -0.00039 2.14429 A15 1.97745 -0.00037 0.00000 -0.00210 -0.00211 1.97535 A16 1.87540 0.00018 0.00000 0.00076 0.00076 1.87616 A17 1.90493 -0.00001 0.00000 -0.00086 -0.00086 1.90407 A18 1.92341 -0.00000 0.00000 -0.00032 -0.00032 1.92309 A19 1.87685 0.00019 0.00000 0.00104 0.00104 1.87788 A20 1.90503 0.00003 0.00000 0.00159 0.00159 1.90662 A21 1.82617 0.00010 0.00000 0.00243 0.00244 1.82861 A22 1.94565 0.00000 0.00000 0.00300 0.00300 1.94865 A23 1.94158 0.00046 0.00000 0.00445 0.00446 1.94604 A24 1.93866 0.00030 0.00000 0.00012 0.00010 1.93876 A25 1.94179 -0.00067 0.00000 -0.00658 -0.00659 1.93520 A26 1.87138 -0.00019 0.00000 -0.00329 -0.00331 1.86808 A27 2.09670 -0.00061 0.00000 -0.00217 -0.00217 2.09453 A28 2.12502 0.00095 0.00000 0.00408 0.00407 2.12909 A29 2.06004 -0.00034 0.00000 -0.00170 -0.00170 2.05834 A30 2.08645 -0.00060 0.00000 -0.00350 -0.00352 2.08292 A31 2.13706 -0.00025 0.00000 -0.00131 -0.00134 2.13572 A32 2.05723 0.00087 0.00000 0.00570 0.00568 2.06291 A33 2.06522 -0.00082 0.00000 -0.00288 -0.00289 2.06233 A34 2.08791 -0.00006 0.00000 0.00015 0.00014 2.08806 A35 2.12863 0.00088 0.00000 0.00307 0.00307 2.13169 A36 2.03718 0.00126 0.00000 0.00601 0.00601 2.04318 A37 2.08838 -0.00071 0.00000 -0.00319 -0.00321 2.08517 A38 2.15529 -0.00054 0.00000 -0.00214 -0.00216 2.15313 A39 2.14444 -0.00406 0.00000 -0.01547 -0.01545 2.12899 A40 2.07028 -0.00108 0.00000 -0.00443 -0.00444 2.06584 A41 2.10592 -0.00178 0.00000 -0.00721 -0.00722 2.09870 A42 2.10567 0.00286 0.00000 0.01168 0.01169 2.11736 A43 2.24000 0.00030 0.00000 0.00136 0.00136 2.24136 A44 2.04314 -0.00023 0.00000 -0.00120 -0.00120 2.04194 A45 2.00005 -0.00007 0.00000 -0.00016 -0.00016 1.99988 A46 1.95694 0.00048 0.00000 0.00195 0.00194 1.95888 A47 2.19389 0.00028 0.00000 0.00111 0.00111 2.19500 A48 2.13142 -0.00076 0.00000 -0.00309 -0.00308 2.12833 A49 1.95083 0.00022 0.00000 0.00085 0.00083 1.95166 A50 2.09741 -0.00013 0.00000 -0.00058 -0.00057 2.09684 A51 2.23482 -0.00009 0.00000 -0.00031 -0.00031 2.23452 A52 1.99727 -0.00006 0.00000 -0.00017 -0.00018 1.99709 A53 2.09582 0.00074 0.00000 0.00297 0.00297 2.09879 A54 2.18998 -0.00068 0.00000 -0.00273 -0.00273 2.18725 A55 2.12461 -0.00104 0.00000 -0.00423 -0.00423 2.12038 A56 2.08679 0.00038 0.00000 0.00146 0.00146 2.08825 A57 2.07179 0.00066 0.00000 0.00277 0.00277 2.07456 A58 2.11030 -0.00039 0.00000 -0.00161 -0.00161 2.10869 A59 2.10506 0.00025 0.00000 0.00113 0.00113 2.10619 A60 2.06777 0.00015 0.00000 0.00049 0.00049 2.06826 A61 2.09387 -0.00045 0.00000 -0.00187 -0.00187 2.09200 A62 2.09918 -0.00001 0.00000 -0.00051 -0.00051 2.09867 A63 2.09013 0.00046 0.00000 0.00238 0.00238 2.09251 A64 2.08640 0.00099 0.00000 0.00411 0.00411 2.09052 A65 2.09661 -0.00042 0.00000 -0.00176 -0.00176 2.09485 A66 2.10017 -0.00057 0.00000 -0.00236 -0.00236 2.09782 A67 2.09609 -0.00064 0.00000 -0.00278 -0.00278 2.09331 A68 2.08920 0.00050 0.00000 0.00252 0.00252 2.09172 A69 2.09790 0.00014 0.00000 0.00026 0.00026 2.09816 A70 2.10791 -0.00017 0.00000 -0.00062 -0.00062 2.10729 A71 2.07803 0.00044 0.00000 0.00252 0.00252 2.08055 A72 2.09724 -0.00027 0.00000 -0.00189 -0.00189 2.09535 A73 3.13997 0.00003 0.00000 0.00160 0.00160 3.14157 A74 3.14122 0.00001 0.00000 0.00043 0.00043 3.14165 D1 -0.00665 -0.00013 0.00000 -0.00850 -0.00851 -0.01516 D2 3.08902 -0.00015 0.00000 -0.00938 -0.00939 3.07964 D3 -0.00192 0.00014 0.00000 0.00946 0.00946 0.00754 D4 3.12453 0.00012 0.00000 0.00658 0.00657 3.13111 D5 -2.82711 -0.00041 0.00000 -0.00980 -0.00980 -2.83691 D6 -0.73024 0.00001 0.00000 -0.00659 -0.00660 -0.73684 D7 1.35762 0.00009 0.00000 -0.00575 -0.00575 1.35187 D8 0.00358 -0.00005 0.00000 -0.00164 -0.00164 0.00194 D9 3.13782 -0.00002 0.00000 -0.00093 -0.00093 3.13689 D10 -0.00431 0.00003 0.00000 0.00155 0.00156 -0.00275 D11 3.13431 0.00011 0.00000 0.00471 0.00471 3.13903 D12 -0.00145 -0.00001 0.00000 0.00004 0.00004 -0.00141 D13 -3.12404 -0.00005 0.00000 -0.00319 -0.00319 -3.12723 D14 -0.00134 0.00003 0.00000 0.00101 0.00100 -0.00034 D15 -3.13572 0.00001 0.00000 0.00031 0.00031 -3.13541 D16 0.00384 -0.00002 0.00000 -0.00109 -0.00109 0.00275 D17 -3.13492 -0.00010 0.00000 -0.00411 -0.00410 -3.13902 D18 3.12419 0.00005 0.00000 0.00260 0.00259 3.12679 D19 -0.01456 -0.00003 0.00000 -0.00042 -0.00042 -0.01498 D20 1.77699 -0.00003 0.00000 -0.00101 -0.00101 1.77598 D21 -0.35188 0.00008 0.00000 0.00020 0.00020 -0.35168 D22 -2.41554 -0.00004 0.00000 -0.00166 -0.00166 -2.41719 D23 -1.34123 -0.00010 0.00000 -0.00502 -0.00502 -1.34626 D24 2.81308 0.00002 0.00000 -0.00381 -0.00381 2.80927 D25 0.74942 -0.00011 0.00000 -0.00567 -0.00567 0.74376 D26 0.01379 0.00008 0.00000 0.00513 0.00512 0.01891 D27 -3.08378 0.00007 0.00000 0.00585 0.00584 -3.07794 D28 -0.01566 0.00004 0.00000 0.00227 0.00226 -0.01340 D29 3.14153 -0.00003 0.00000 -0.00280 -0.00281 3.13872 D30 1.13690 -0.00003 0.00000 0.00445 0.00445 1.14135 D31 -0.96463 -0.00025 0.00000 -0.00066 -0.00066 -0.96529 D32 -3.04798 0.00023 0.00000 0.00776 0.00776 -3.04022 D33 -3.04444 -0.00006 0.00000 0.00377 0.00377 -3.04067 D34 1.13722 -0.00028 0.00000 -0.00134 -0.00134 1.13588 D35 -0.94613 0.00020 0.00000 0.00708 0.00707 -0.93906 D36 -0.96972 0.00009 0.00000 0.00612 0.00612 -0.96360 D37 -3.07125 -0.00013 0.00000 0.00101 0.00102 -3.07024 D38 1.12858 0.00035 0.00000 0.00943 0.00943 1.13802 D39 -0.07917 0.00036 0.00000 0.09927 0.09927 0.02010 D40 3.12088 0.00030 0.00000 0.09507 0.09506 -3.06724 D41 1.95008 0.00067 0.00000 0.10424 0.10424 2.05432 D42 -1.13305 0.00061 0.00000 0.10004 0.10004 -1.03301 D43 -2.20813 -0.00010 0.00000 0.09410 0.09410 -2.11403 D44 0.99193 -0.00015 0.00000 0.08990 0.08989 1.08182 D45 0.13922 -0.00019 0.00000 -0.01382 -0.01382 0.12540 D46 -2.99998 -0.00021 0.00000 -0.01490 -0.01490 -3.01489 D47 -1.88944 -0.00019 0.00000 -0.01551 -0.01550 -1.90494 D48 1.25453 -0.00020 0.00000 -0.01659 -0.01658 1.23795 D49 2.27072 -0.00003 0.00000 -0.00955 -0.00956 2.26116 D50 -0.86848 -0.00005 0.00000 -0.01064 -0.01065 -0.87913 D51 -3.11096 -0.00008 0.00000 -0.00437 -0.00436 -3.11533 D52 -0.04621 0.00026 0.00000 0.00991 0.00990 -0.03631 D53 -0.02569 0.00002 0.00000 -0.00013 -0.00013 -0.02582 D54 3.03907 0.00036 0.00000 0.01415 0.01413 3.05320 D55 0.06885 0.00004 0.00000 0.00249 0.00249 0.07134 D56 -3.12760 0.00007 0.00000 0.00293 0.00292 -3.12469 D57 -3.01546 -0.00000 0.00000 -0.00160 -0.00161 -3.01707 D58 0.07127 0.00002 0.00000 -0.00117 -0.00118 0.07009 D59 -3.13631 -0.00013 0.00000 -0.00579 -0.00577 3.14110 D60 -0.05230 0.00005 0.00000 0.00113 0.00113 -0.05117 D61 0.07863 -0.00040 0.00000 -0.01913 -0.01915 0.05948 D62 -3.12055 -0.00022 0.00000 -0.01222 -0.01225 -3.13280 D63 -3.11707 0.00020 0.00000 0.00709 0.00709 -3.10998 D64 0.09539 -0.00007 0.00000 -0.00318 -0.00318 0.09221 D65 0.08283 0.00004 0.00000 0.00018 0.00019 0.08302 D66 -2.98789 -0.00023 0.00000 -0.01009 -0.01008 -2.99798 D67 -0.03648 -0.00005 0.00000 -0.00178 -0.00177 -0.03826 D68 3.03126 0.00023 0.00000 0.00890 0.00891 3.04017 D69 3.04528 0.00010 0.00000 0.00296 0.00295 3.04823 D70 -0.04033 0.00005 0.00000 0.00241 0.00241 -0.03791 D71 0.05450 -0.00013 0.00000 -0.00522 -0.00522 0.04928 D72 -3.13732 -0.00012 0.00000 -0.00605 -0.00605 3.13982 D73 -3.08943 -0.00011 0.00000 -0.00416 -0.00416 -3.09359 D74 0.00194 -0.00011 0.00000 -0.00499 -0.00499 -0.00305 D75 0.01030 -0.00013 0.00000 -0.00891 -0.00891 0.00139 D76 3.13531 -0.00004 0.00000 -0.00346 -0.00347 3.13184 D77 -3.11467 -0.00011 0.00000 -0.00574 -0.00574 -3.12041 D78 0.01034 -0.00002 0.00000 -0.00030 -0.00030 0.01004 D79 -3.00738 0.00002 0.00000 0.00092 0.00092 -3.00646 D80 0.13347 0.00002 0.00000 0.00060 0.00060 0.13407 D81 0.15165 -0.00006 0.00000 -0.00477 -0.00478 0.14688 D82 -2.99069 -0.00007 0.00000 -0.00509 -0.00509 -2.99578 D83 -3.13750 -0.00003 0.00000 -0.00154 -0.00154 -3.13903 D84 0.01625 -0.00007 0.00000 -0.00324 -0.00324 0.01301 D85 0.00484 -0.00003 0.00000 -0.00122 -0.00122 0.00362 D86 -3.12460 -0.00006 0.00000 -0.00293 -0.00293 -3.12753 D87 3.13639 0.00004 0.00000 0.00199 0.00199 3.13838 D88 -0.00378 0.00005 0.00000 0.00218 0.00218 -0.00160 D89 -0.00592 0.00004 0.00000 0.00167 0.00167 -0.00425 D90 3.13709 0.00004 0.00000 0.00186 0.00186 3.13896 D91 -0.00059 -0.00000 0.00000 -0.00014 -0.00014 -0.00073 D92 -3.13873 -0.00000 0.00000 -0.00023 -0.00023 -3.13896 D93 3.12910 0.00003 0.00000 0.00154 0.00154 3.13064 D94 -0.00904 0.00003 0.00000 0.00145 0.00145 -0.00759 D95 -0.00265 0.00002 0.00000 0.00106 0.00106 -0.00159 D96 3.14077 0.00001 0.00000 0.00038 0.00038 3.14115 D97 3.13550 0.00002 0.00000 0.00115 0.00115 3.13665 D98 -0.00426 0.00001 0.00000 0.00046 0.00046 -0.00379 D99 0.00157 -0.00001 0.00000 -0.00061 -0.00061 0.00096 D100 -3.14000 -0.00002 0.00000 -0.00117 -0.00117 -3.14116 D101 3.14133 0.00000 0.00000 0.00008 0.00008 3.14141 D102 -0.00024 -0.00001 0.00000 -0.00048 -0.00048 -0.00072 D103 0.00276 -0.00002 0.00000 -0.00078 -0.00078 0.00199 D104 -3.14027 -0.00002 0.00000 -0.00097 -0.00096 -3.14123 D105 -3.13885 -0.00001 0.00000 -0.00022 -0.00022 -3.13907 D106 0.00130 -0.00001 0.00000 -0.00041 -0.00041 0.00090 Item Value Threshold Converged? Maximum Force 0.004063 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.290579 0.001800 NO RMS Displacement 0.056213 0.001200 NO Predicted change in Energy=-3.187767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.101273 5.328423 7.715191 2 9 0 -0.443788 7.455456 1.463579 3 9 0 3.048045 10.177645 4.663608 4 8 0 2.654422 5.925319 5.018823 5 1 0 1.712904 5.745140 4.905390 6 7 0 5.285552 6.067972 1.666925 7 7 0 4.981803 8.127332 2.545584 8 7 0 4.769697 7.169422 3.492030 9 7 0 1.845371 7.712404 8.751955 10 7 0 -0.021005 9.146325 15.997830 11 6 0 5.286472 7.418506 1.474737 12 6 0 4.955886 5.948779 2.939496 13 6 0 4.386438 7.525206 4.842629 14 6 0 2.864644 7.329901 5.120347 15 6 0 1.991265 8.125474 4.077092 16 6 0 1.126169 7.436912 3.218568 17 6 0 0.387634 8.147674 2.284856 18 6 0 0.430781 9.541711 2.208552 19 6 0 1.319072 10.186841 3.037726 20 6 0 2.094025 9.510998 3.929494 21 6 0 2.503778 7.837318 6.465256 22 6 0 2.147424 7.114260 7.590103 23 6 0 1.695579 5.491789 9.358884 24 6 0 1.602305 6.835427 9.740834 25 6 0 1.256889 7.316055 11.092390 26 6 0 1.155226 6.435114 12.179776 27 6 0 0.826725 6.901520 13.443616 28 6 0 0.592836 8.269947 13.644100 29 6 0 0.694600 9.159742 12.564212 30 6 0 1.024303 8.684067 11.304535 31 6 0 0.253368 8.754571 14.945637 32 1 0 5.521614 7.885392 0.530389 33 1 0 4.841478 5.031677 3.494767 34 1 0 1.051037 6.358148 3.215535 35 1 0 -0.262616 10.062885 1.554598 36 1 0 2.513671 8.911162 6.604409 37 1 0 1.527871 4.615155 9.965272 38 1 0 1.341279 5.376062 12.052037 39 1 0 0.753202 6.213894 14.276538 40 1 0 0.514677 10.216360 12.717797 41 1 0 1.103604 9.368474 10.470671 42 1 0 4.665810 8.563666 4.998676 43 1 0 4.933675 6.895873 5.546554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077024 0.000000 3 F 5.807193 5.462911 0.000000 4 O 2.816498 4.957821 4.285252 0.000000 5 H 2.866961 4.407104 4.635531 0.965291 0.000000 6 N 6.875179 5.898458 5.556614 4.263616 4.832773 7 N 6.546464 5.573078 3.525511 4.047527 4.682865 8 N 5.323989 5.601505 3.658700 2.890204 3.656521 9 N 2.612228 7.643736 4.923252 4.217169 4.322469 10 N 9.363896 14.638382 11.787589 11.750378 11.731015 11 C 7.311444 5.730390 4.774128 4.660240 5.228759 12 C 5.598297 5.796972 4.949316 3.101756 3.797781 13 C 4.277786 5.895247 2.976370 2.364437 3.212531 14 C 3.364799 4.932894 2.889964 1.423850 1.970832 15 C 4.590356 3.634399 2.381635 2.483408 2.535656 16 C 5.061243 2.354803 3.646006 2.803817 2.460024 17 C 6.353997 1.358281 4.105731 4.189483 3.794168 18 C 7.132000 2.381663 3.644417 5.091217 4.830189 19 C 6.789311 3.611936 2.373378 4.885537 4.834457 20 C 5.641409 4.092247 1.376043 3.789166 3.908876 21 C 2.831767 5.818138 3.003213 2.402207 2.726879 22 C 1.790808 6.660713 4.331260 2.877865 3.044828 23 C 1.700883 8.412415 6.769935 4.465810 4.460728 24 C 2.573570 8.548911 6.248104 4.922665 4.958072 25 C 4.008633 9.778841 7.261278 6.385566 6.399585 26 C 4.695986 10.882776 8.607094 7.333943 7.328284 27 C 6.075685 12.059947 9.630980 8.675861 8.661629 28 C 6.788219 12.251656 9.503504 9.172940 9.164838 29 C 6.338039 11.288249 8.306284 8.440099 8.447129 30 C 5.030269 10.025428 7.101283 7.055364 7.075346 31 C 8.211735 13.562434 10.749673 10.597705 10.582697 32 H 8.358122 6.053240 5.334461 5.675273 6.182846 33 H 5.040710 6.159096 5.573470 2.811504 3.505262 34 H 4.733946 2.551065 4.546813 2.451537 1.915583 35 H 8.121331 2.615300 4.543082 6.134282 5.811489 36 H 3.773583 6.106863 2.378285 3.383659 3.681248 37 H 2.429075 9.177883 7.833253 5.239562 5.187823 38 H 4.403191 10.937357 8.975362 7.175801 7.165813 39 H 6.756673 12.928502 10.648288 9.455326 9.431816 40 H 7.171840 11.627496 8.443305 9.070046 9.080818 41 H 4.990994 9.337118 6.177183 6.631968 6.668744 42 H 4.941974 6.311341 2.309624 3.317674 4.083190 43 H 3.896458 6.775022 3.886543 2.532877 3.479747 6 7 8 9 10 6 N 0.000000 7 N 2.259484 0.000000 8 N 2.193241 1.363210 0.000000 9 N 8.045909 6.966234 6.042626 0.000000 10 N 15.588798 14.388514 13.537134 7.618542 0.000000 11 C 1.364140 1.319837 2.097277 8.055151 15.558756 12 C 1.319971 2.214031 1.352750 6.824249 14.335754 13 C 3.607912 2.448149 1.448305 4.666358 12.103392 14 C 4.402202 3.427486 2.511253 3.791281 11.399386 15 C 4.571055 3.359886 2.996000 4.695345 12.132410 16 C 4.645650 3.974355 3.663554 5.586727 12.944019 17 C 5.356921 4.601606 4.649379 6.643631 13.755360 18 C 5.994083 4.777641 5.108940 6.939997 13.802341 19 C 5.880233 4.230765 4.606302 6.249179 13.070684 20 C 5.211477 3.488409 3.582397 5.152951 12.257695 21 C 5.821755 4.646347 3.797439 2.382876 9.947763 22 C 6.784291 5.874282 4.865548 1.341236 8.917468 23 C 8.508004 8.010394 6.832615 2.306932 7.770322 24 C 8.907486 8.053673 7.013664 1.343894 6.864793 25 C 10.326046 9.358474 8.374174 2.445616 5.389457 26 C 11.301080 10.503520 9.438248 3.722596 4.828222 27 C 12.620078 11.727505 10.707607 4.868968 3.504541 28 C 13.050786 11.935679 11.032762 5.080628 2.585514 29 C 12.222387 10.946181 10.142596 4.237022 3.507421 30 C 10.857520 9.627616 8.795303 2.852007 4.830462 31 C 14.452158 13.285813 12.413502 6.479373 1.155795 32 H 2.156491 2.100225 3.138362 9.007710 16.478844 33 H 2.147584 3.240944 2.138951 6.618231 14.032129 34 H 4.518132 4.362312 3.816156 5.754731 13.126701 35 H 6.837698 5.677354 6.119636 7.859410 14.474302 36 H 6.336071 4.814574 4.220215 2.548647 9.732227 37 H 9.224609 8.905998 7.677016 3.341541 7.702095 38 H 11.130435 10.544930 9.393822 4.074695 5.624943 39 H 13.400217 12.615767 11.547765 5.827467 3.487319 40 H 12.731541 11.304564 10.606781 4.875289 3.491496 41 H 10.290187 8.909987 8.183978 2.499354 5.644783 42 H 4.208697 2.511553 2.055405 4.771439 11.970260 43 H 3.982557 3.244169 2.079131 4.525366 11.783147 11 12 13 14 15 11 C 0.000000 12 C 2.101167 0.000000 13 C 3.487713 2.536003 0.000000 14 C 4.377621 3.322183 1.559207 0.000000 15 C 4.257985 3.849819 2.585193 1.576106 0.000000 16 C 4.511031 4.118150 3.643450 2.578858 1.399847 17 C 5.018624 5.112008 4.787495 3.852835 2.405043 18 C 5.350160 5.824089 5.162546 4.392533 2.816430 19 C 5.083981 5.585448 4.444177 3.858524 2.404445 20 C 4.538289 4.675441 3.167388 2.601763 1.397148 21 C 5.729229 4.691524 2.504944 1.482052 2.459478 22 C 6.880689 5.556434 3.568007 2.580815 3.658987 23 C 8.875050 7.214360 5.636671 4.765561 5.909404 24 C 9.068706 7.634845 5.676232 4.815279 5.821811 25 C 10.428196 9.056584 6.992663 6.184688 7.099921 26 C 11.516601 10.003215 8.090905 7.318353 8.319241 27 C 12.783218 11.326704 9.329389 8.579827 9.517667 28 C 13.070905 11.790360 9.613114 8.871256 9.669753 29 C 12.128216 11.004726 8.713450 7.966714 8.647673 30 C 10.788543 9.639141 7.375849 6.592785 7.313206 31 C 14.442380 13.195968 10.984734 10.265709 11.024578 32 H 1.079383 3.142343 4.473676 5.332520 5.010000 33 H 3.158400 1.078188 2.870797 3.439798 4.246692 34 H 4.700388 3.935941 3.890291 2.803887 2.179392 35 H 6.147478 6.787973 6.234154 5.473895 3.898271 36 H 6.019134 5.307704 2.920959 2.196818 2.697693 37 H 9.699229 7.930408 6.548380 5.712277 6.870789 38 H 11.472375 9.819969 8.115872 7.361145 8.460585 39 H 13.634065 12.093856 10.194046 9.462531 10.450629 40 H 12.530140 11.556460 9.178841 8.460215 9.011876 41 H 10.110667 9.124308 6.771226 5.990243 6.573496 42 H 3.756961 3.340958 1.086645 2.186590 2.862607 43 H 4.120353 2.773848 1.091347 2.156599 3.511269 16 17 18 19 20 16 C 0.000000 17 C 1.386519 0.000000 18 C 2.435955 1.396790 0.000000 19 C 2.762611 2.364866 1.375784 0.000000 20 C 2.396663 2.734091 2.393525 1.361090 0.000000 21 C 3.549522 4.695756 5.032077 4.321081 3.065810 22 C 4.500821 5.684228 6.148209 5.554373 4.375759 23 C 6.466159 7.668528 8.314375 7.883039 6.766911 24 C 6.567225 7.667400 8.088987 7.499590 6.416553 25 C 7.875834 8.889311 9.195574 8.551192 7.538279 26 C 9.017077 10.071320 10.469053 9.883288 8.854917 27 C 10.243432 11.236708 11.547902 10.923291 9.946554 28 C 10.472350 11.361755 11.507189 10.802642 9.907944 29 C 9.512909 10.333618 10.366059 9.602022 8.754435 30 C 8.182215 9.058017 9.155585 8.407458 7.497957 31 C 11.833096 12.676029 12.762617 12.040991 11.194446 32 H 5.171786 5.431823 5.610365 5.407842 5.093611 33 H 4.434519 5.568666 6.438090 6.260346 5.272741 34 H 1.081381 2.123363 3.396145 3.842180 3.396767 35 H 3.404887 2.150380 1.086314 2.171813 3.390939 36 H 3.944933 4.874575 4.905057 3.971857 2.773279 37 H 7.324049 8.530394 9.254257 8.892591 7.792332 38 H 9.073232 10.197504 10.727340 10.217724 9.145492 39 H 11.131647 12.152102 12.522564 11.933793 10.942122 40 H 9.916381 10.636816 10.531212 9.713480 8.956905 41 H 7.504961 8.307258 8.291279 7.480964 6.617269 42 H 4.119152 5.083370 5.164962 4.204839 2.941881 43 H 4.495480 5.733425 6.198287 5.494546 4.185376 21 22 23 24 25 21 C 0.000000 22 C 1.383865 0.000000 23 C 3.811532 2.442368 0.000000 24 C 3.542012 2.236190 1.399983 0.000000 25 C 4.820458 3.619363 2.554494 1.475472 0.000000 26 C 6.036597 4.744554 3.023123 2.511686 1.403139 27 C 7.237799 6.004424 4.407639 3.783713 2.425931 28 C 7.441416 6.356354 5.224681 4.279294 2.803944 29 C 6.497630 5.571037 4.972923 3.768000 2.425203 30 C 5.130737 4.186013 3.798265 2.489321 1.403766 31 C 8.821710 7.770582 6.628539 5.709003 4.233662 32 H 6.658250 7.862529 9.915150 10.064577 11.404731 33 H 4.707469 5.326054 6.670551 7.263547 8.705833 34 H 3.854748 4.572813 6.237528 6.565914 7.937557 35 H 6.059756 7.136526 9.253990 8.994936 10.041088 36 H 1.082868 2.081967 4.466377 3.869939 4.926037 37 H 4.856423 3.502970 1.079036 2.232828 2.939164 38 H 6.214604 4.855930 2.718822 2.745822 2.166014 39 H 8.167995 6.889334 5.058936 4.656167 3.406943 40 H 6.979300 6.211452 5.915945 4.634215 3.406552 41 H 4.510907 3.803776 4.076174 2.682851 2.149989 42 H 2.711609 3.893397 6.104926 5.904231 7.092998 43 H 2.763102 3.462221 5.195245 5.356647 6.667203 26 27 28 29 30 26 C 0.000000 27 C 1.386628 0.000000 28 C 2.413947 1.402673 0.000000 29 C 2.789904 2.427010 1.402944 0.000000 30 C 2.416811 2.791447 2.414793 1.386274 0.000000 31 C 3.720647 2.453285 1.429719 2.455613 3.722490 32 H 12.525049 13.775391 14.014641 13.028312 11.702390 33 H 9.538735 10.890094 11.469364 10.793162 9.428852 34 H 8.965177 10.244960 10.612253 9.765948 8.416801 35 H 11.316599 12.350289 12.251633 11.087990 9.930689 36 H 6.249872 7.325244 7.325163 6.236189 4.935684 37 H 2.890526 4.221130 5.269305 5.301141 4.313149 38 H 1.082832 2.127975 3.386651 3.872564 3.406190 39 H 2.146386 1.082587 2.157093 3.407861 3.874022 40 H 3.872672 3.407690 2.157005 1.082775 2.145914 41 H 3.395335 3.873102 3.396807 2.143307 1.081679 42 H 8.271827 9.424347 9.561316 8.565229 7.282784 43 H 7.647784 8.901160 9.289845 8.505432 7.185762 31 32 33 34 35 31 C 0.000000 32 H 15.372354 0.000000 33 H 12.885384 4.170589 0.000000 34 H 11.998934 5.434017 4.025536 0.000000 35 H 13.464689 6.264806 7.424896 4.267255 0.000000 36 H 8.643470 6.855191 5.489896 4.487945 5.876634 37 H 6.600239 10.754602 7.281546 6.987442 10.179541 38 H 4.579388 12.510808 9.251857 8.895645 11.607541 39 H 2.674429 14.645418 11.591299 11.065952 13.330205 40 H 2.677383 13.380424 11.430941 10.269687 11.191281 41 H 4.596204 10.978504 9.024563 7.855051 9.046830 42 H 10.883388 4.599787 3.842856 4.594615 6.196670 43 H 10.663151 5.146527 2.773726 4.560447 7.277851 36 37 38 39 40 36 H 0.000000 37 H 5.542822 0.000000 38 H 6.599097 2.228987 0.000000 39 H 8.320821 4.662948 2.448714 0.000000 40 H 6.563005 6.322693 4.955299 4.301895 0.000000 41 H 4.140701 4.798903 4.300762 4.955681 2.472917 42 H 2.707551 7.078452 8.423967 10.339664 8.918976 43 H 3.322178 6.027126 7.585277 9.703302 9.054275 41 42 43 41 H 0.000000 42 H 6.578736 0.000000 43 H 6.710449 1.775797 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3071463 0.0577256 0.0546831 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5589725224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.86D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= -0.036973 0.004026 -0.001556 Rot= 0.999999 0.000075 -0.000317 0.001066 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38191872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2393 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3363 1786. Error on total polarization charges = 0.01338 SCF Done: E(RB3LYP) = -1755.11413361 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0033 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 0.000388636 0.000928134 0.001257290 2 9 -0.000926380 -0.000689089 -0.000823487 3 9 -0.000221886 0.000651527 0.001977810 4 8 0.000053566 0.000985360 0.000286715 5 1 0.000508583 -0.000218931 0.000304861 6 7 0.000444154 -0.000920264 -0.000858788 7 7 -0.000062216 0.000862121 0.000725379 8 7 0.000282945 0.000122888 -0.001861301 9 7 -0.000298552 -0.000469219 0.001091854 10 7 -0.000017559 -0.000026396 0.000056475 11 6 -0.000500577 -0.001122799 0.001598722 12 6 -0.000082318 0.000703110 -0.000009534 13 6 0.000782800 0.000397513 0.001224240 14 6 0.000620582 -0.001528550 -0.001177858 15 6 0.000759851 0.000147888 0.001176625 16 6 -0.000526484 0.000194322 -0.000308997 17 6 0.001160451 0.001336429 0.000729949 18 6 -0.000596741 -0.002288356 -0.000187416 19 6 0.000977637 0.002896880 0.000180452 20 6 -0.001880984 -0.002149798 -0.000813154 21 6 -0.000052353 0.000488684 -0.000940569 22 6 -0.000449140 -0.000546887 -0.001065032 23 6 -0.000316088 -0.001089795 -0.001461608 24 6 0.000465930 0.001623099 0.000063020 25 6 -0.000081160 0.000051609 0.000179853 26 6 0.000066742 -0.000166299 -0.000216848 27 6 -0.000075457 0.000171631 0.000325977 28 6 0.000079167 -0.000316461 -0.000276574 29 6 -0.000099451 0.000193472 0.000217414 30 6 0.000151841 -0.000341539 -0.000265841 31 6 -0.000004644 0.000141278 0.000086019 32 1 -0.000057502 -0.000061855 0.000147571 33 1 0.000008345 -0.000025112 -0.000162509 34 1 -0.000565527 0.000245308 -0.000505338 35 1 -0.000087284 -0.000049139 0.000033808 36 1 0.000387580 0.000720426 -0.000327532 37 1 -0.000028699 0.000038536 0.000018773 38 1 -0.000046536 0.000087890 0.000016970 39 1 -0.000004892 0.000053196 -0.000004227 40 1 0.000006118 -0.000063328 0.000022935 41 1 -0.000010554 0.000027803 -0.000022007 42 1 -0.000002680 -0.000723922 -0.000182475 43 1 -0.000149265 -0.000271363 -0.000251616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896880 RMS 0.000744158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770267 RMS 0.000609185 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.64D-05 DEPred=-3.19D-04 R=-5.15D-02 Trust test=-5.15D-02 RLast= 2.48D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00774 0.00926 0.01076 0.01089 Eigenvalues --- 0.01302 0.01363 0.01495 0.01521 0.01608 Eigenvalues --- 0.01690 0.01691 0.01754 0.01773 0.01910 Eigenvalues --- 0.01945 0.01997 0.02055 0.02058 0.02115 Eigenvalues --- 0.02122 0.02156 0.02157 0.02165 0.02175 Eigenvalues --- 0.02184 0.02189 0.02192 0.02225 0.02246 Eigenvalues --- 0.02283 0.02285 0.02412 0.02448 0.02474 Eigenvalues --- 0.02510 0.02778 0.04237 0.05168 0.05488 Eigenvalues --- 0.06856 0.07521 0.09524 0.12848 0.13512 Eigenvalues --- 0.15977 0.15987 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16352 0.17313 0.20281 0.22002 0.22045 Eigenvalues --- 0.22154 0.22970 0.23479 0.23586 0.23649 Eigenvalues --- 0.23737 0.24080 0.24372 0.24969 0.24972 Eigenvalues --- 0.24979 0.24992 0.24996 0.24998 0.24999 Eigenvalues --- 0.25000 0.25570 0.26449 0.26953 0.27712 Eigenvalues --- 0.33426 0.34390 0.34582 0.35091 0.35146 Eigenvalues --- 0.35272 0.35442 0.35524 0.35544 0.35663 Eigenvalues --- 0.35712 0.35761 0.36002 0.36028 0.36120 Eigenvalues --- 0.38516 0.40975 0.41445 0.41618 0.42167 Eigenvalues --- 0.42615 0.43113 0.43914 0.45148 0.45168 Eigenvalues --- 0.45918 0.46288 0.46414 0.46807 0.47758 Eigenvalues --- 0.47945 0.48553 0.50008 0.50370 0.51974 Eigenvalues --- 0.52740 0.53161 0.53896 0.54180 0.55193 Eigenvalues --- 0.58323 0.61788 1.30700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.12603568D-03. DidBck=T Rises=T En-DIIS coefs: 0.49336 0.50664 Iteration 1 RMS(Cart)= 0.06253411 RMS(Int)= 0.00191435 Iteration 2 RMS(Cart)= 0.00322404 RMS(Int)= 0.00002594 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00002557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38414 -0.00069 0.00177 -0.00821 -0.00644 3.37770 R2 3.21420 -0.00097 0.00417 -0.01780 -0.01362 3.20058 R3 2.56678 0.00142 -0.00272 0.01199 0.00928 2.57605 R4 2.60034 0.00122 -0.00304 0.01314 0.01010 2.61045 R5 1.82414 -0.00049 0.00072 -0.00328 -0.00256 1.82158 R6 2.69069 -0.00088 0.00086 -0.00445 -0.00358 2.68710 R7 2.57785 -0.00014 -0.00043 0.00157 0.00114 2.57899 R8 2.49438 -0.00045 -0.00227 0.00858 0.00630 2.50069 R9 2.57609 -0.00114 -0.00056 0.00111 0.00055 2.57664 R10 2.49413 0.00022 -0.00021 0.00101 0.00080 2.49493 R11 2.55633 0.00009 0.00175 -0.00682 -0.00507 2.55126 R12 2.73690 0.00051 -0.00164 0.00709 0.00545 2.74235 R13 2.53457 0.00082 -0.00065 0.00328 0.00263 2.53720 R14 2.53959 -0.00062 0.00124 -0.00542 -0.00418 2.53541 R15 2.18414 0.00005 -0.00020 0.00079 0.00059 2.18473 R16 2.03974 -0.00017 0.00044 -0.00197 -0.00153 2.03821 R17 2.03748 -0.00006 0.00068 -0.00275 -0.00207 2.03541 R18 2.94647 0.00046 -0.00124 0.00570 0.00446 2.95093 R19 2.05346 -0.00072 -0.00007 -0.00073 -0.00080 2.05266 R20 2.06235 -0.00008 0.00062 -0.00253 -0.00192 2.06043 R21 2.97841 0.00024 -0.00034 0.00179 0.00145 2.97986 R22 2.80067 -0.00063 0.00000 -0.00091 -0.00091 2.79977 R23 2.64533 0.00085 0.00085 -0.00243 -0.00159 2.64374 R24 2.64023 -0.00032 -0.00046 0.00148 0.00104 2.64127 R25 2.62014 -0.00031 0.00047 -0.00220 -0.00176 2.61838 R26 2.04351 -0.00020 0.00083 -0.00353 -0.00271 2.04081 R27 2.63955 -0.00088 -0.00017 -0.00027 -0.00047 2.63908 R28 2.59986 0.00135 -0.00280 0.01239 0.00959 2.60944 R29 2.05284 0.00001 0.00069 -0.00269 -0.00200 2.05083 R30 2.57209 0.00066 -0.00091 0.00424 0.00335 2.57544 R31 2.61513 -0.00007 0.00115 -0.00461 -0.00345 2.61167 R32 2.04632 0.00068 0.00009 0.00058 0.00067 2.04699 R33 2.64558 0.00089 -0.00204 0.00897 0.00693 2.65252 R34 2.03908 -0.00002 0.00065 -0.00260 -0.00194 2.03714 R35 2.78824 0.00006 0.00002 -0.00000 0.00002 2.78826 R36 2.65155 0.00005 -0.00019 0.00080 0.00061 2.65216 R37 2.65273 -0.00023 -0.00050 0.00172 0.00121 2.65395 R38 2.62035 0.00026 0.00029 -0.00087 -0.00058 2.61977 R39 2.04626 -0.00010 0.00120 -0.00485 -0.00365 2.04260 R40 2.65067 -0.00018 -0.00024 0.00073 0.00050 2.65116 R41 2.04579 -0.00004 0.00108 -0.00430 -0.00322 2.04258 R42 2.65118 -0.00003 -0.00024 0.00090 0.00066 2.65184 R43 2.70178 0.00017 0.00037 -0.00126 -0.00089 2.70089 R44 2.61968 0.00022 0.00053 -0.00188 -0.00135 2.61833 R45 2.04615 -0.00006 0.00099 -0.00398 -0.00299 2.04316 R46 2.04408 0.00003 0.00087 -0.00338 -0.00251 2.04157 A1 1.54866 0.00039 -0.00013 0.00121 0.00109 1.54975 A2 1.91401 0.00055 0.00155 -0.00436 -0.00281 1.91120 A3 1.79814 -0.00128 -0.00291 0.00881 0.00590 1.80404 A4 1.79449 -0.00115 -0.00300 0.00934 0.00635 1.80084 A5 1.90611 0.00057 0.00026 -0.00001 0.00025 1.90636 A6 2.11297 0.00015 -0.00146 0.00610 0.00463 2.11759 A7 2.26397 -0.00071 0.00117 -0.00596 -0.00480 2.25918 A8 1.96831 0.00015 0.00147 -0.00532 -0.00385 1.96446 A9 2.00120 0.00140 0.00411 -0.01304 -0.00893 1.99227 A10 2.15513 -0.00069 -0.00212 0.00682 0.00470 2.15983 A11 2.12684 -0.00071 -0.00199 0.00622 0.00423 2.13107 A12 1.92482 0.00046 0.00154 -0.00509 -0.00356 1.92127 A13 2.21407 -0.00038 -0.00174 0.00587 0.00413 2.21820 A14 2.14429 -0.00008 0.00020 -0.00078 -0.00059 2.14370 A15 1.97535 -0.00032 0.00107 -0.00513 -0.00407 1.97128 A16 1.87616 0.00016 -0.00038 0.00330 0.00293 1.87909 A17 1.90407 -0.00018 0.00043 -0.00441 -0.00399 1.90009 A18 1.92309 0.00037 0.00016 0.00204 0.00221 1.92530 A19 1.87788 -0.00008 -0.00052 0.00038 -0.00017 1.87772 A20 1.90662 0.00004 -0.00081 0.00403 0.00322 1.90984 A21 1.82861 -0.00178 -0.00123 0.00197 0.00072 1.82933 A22 1.94865 0.00094 -0.00152 0.01061 0.00909 1.95774 A23 1.94604 0.00128 -0.00226 0.01201 0.00979 1.95582 A24 1.93876 0.00210 -0.00005 0.00630 0.00614 1.94490 A25 1.93520 0.00038 0.00334 -0.01373 -0.01040 1.92480 A26 1.86808 -0.00277 0.00168 -0.01651 -0.01483 1.85324 A27 2.09453 0.00204 0.00110 0.00001 0.00101 2.09554 A28 2.12909 -0.00144 -0.00206 0.00552 0.00335 2.13244 A29 2.05834 -0.00058 0.00086 -0.00430 -0.00349 2.05485 A30 2.08292 -0.00006 0.00179 -0.00736 -0.00562 2.07731 A31 2.13572 0.00081 0.00068 -0.00026 0.00040 2.13612 A32 2.06291 -0.00076 -0.00288 0.00882 0.00593 2.06884 A33 2.06233 -0.00015 0.00146 -0.00608 -0.00460 2.05773 A34 2.08806 -0.00024 -0.00007 -0.00023 -0.00029 2.08777 A35 2.13169 0.00039 -0.00155 0.00679 0.00519 2.13689 A36 2.04318 0.00064 -0.00304 0.01336 0.01031 2.05350 A37 2.08517 -0.00039 0.00163 -0.00757 -0.00594 2.07922 A38 2.15313 -0.00026 0.00110 -0.00507 -0.00397 2.14916 A39 2.12899 -0.00165 0.00783 -0.03378 -0.02589 2.10310 A40 2.06584 -0.00088 0.00225 -0.01027 -0.00815 2.05769 A41 2.09870 -0.00034 0.00366 -0.01470 -0.01117 2.08753 A42 2.11736 0.00128 -0.00592 0.02619 0.02024 2.13760 A43 2.24136 0.00078 -0.00069 0.00447 0.00378 2.24514 A44 2.04194 -0.00091 0.00061 -0.00486 -0.00426 2.03769 A45 1.99988 0.00013 0.00008 0.00039 0.00048 2.00036 A46 1.95888 -0.00027 -0.00098 0.00336 0.00238 1.96127 A47 2.19500 0.00007 -0.00056 0.00228 0.00171 2.19672 A48 2.12833 0.00020 0.00156 -0.00579 -0.00423 2.12410 A49 1.95166 0.00001 -0.00042 0.00160 0.00118 1.95284 A50 2.09684 0.00004 0.00029 -0.00091 -0.00063 2.09622 A51 2.23452 -0.00004 0.00016 -0.00065 -0.00050 2.23402 A52 1.99709 -0.00027 0.00009 -0.00093 -0.00084 1.99625 A53 2.09879 0.00028 -0.00151 0.00645 0.00494 2.10374 A54 2.18725 -0.00001 0.00138 -0.00546 -0.00408 2.18317 A55 2.12038 0.00013 0.00214 -0.00815 -0.00601 2.11437 A56 2.08825 -0.00017 -0.00074 0.00258 0.00183 2.09009 A57 2.07456 0.00003 -0.00140 0.00557 0.00417 2.07873 A58 2.10869 -0.00003 0.00081 -0.00324 -0.00242 2.10627 A59 2.10619 0.00003 -0.00057 0.00230 0.00173 2.10792 A60 2.06826 0.00000 -0.00025 0.00097 0.00072 2.06898 A61 2.09200 -0.00005 0.00095 -0.00382 -0.00287 2.08913 A62 2.09867 0.00007 0.00026 -0.00084 -0.00058 2.09809 A63 2.09251 -0.00001 -0.00121 0.00466 0.00345 2.09596 A64 2.09052 0.00008 -0.00208 0.00834 0.00625 2.09677 A65 2.09485 -0.00001 0.00089 -0.00351 -0.00262 2.09223 A66 2.09782 -0.00007 0.00119 -0.00483 -0.00363 2.09418 A67 2.09331 -0.00003 0.00141 -0.00560 -0.00419 2.08912 A68 2.09172 -0.00002 -0.00127 0.00494 0.00366 2.09538 A69 2.09816 0.00005 -0.00013 0.00066 0.00053 2.09869 A70 2.10729 -0.00000 0.00032 -0.00125 -0.00093 2.10636 A71 2.08055 0.00001 -0.00127 0.00503 0.00376 2.08430 A72 2.09535 -0.00001 0.00096 -0.00378 -0.00282 2.09252 A73 3.14157 -0.00009 -0.00081 0.00042 -0.00039 3.14117 A74 3.14165 -0.00002 -0.00022 0.00030 0.00008 3.14174 D1 -0.01516 0.00031 0.00431 -0.00635 -0.00204 -0.01720 D2 3.07964 0.00022 0.00476 -0.00998 -0.00523 3.07440 D3 0.00754 -0.00034 -0.00479 0.00742 0.00263 0.01017 D4 3.13111 -0.00009 -0.00333 0.00942 0.00609 3.13720 D5 -2.83691 -0.00078 0.00496 -0.02656 -0.02159 -2.85850 D6 -0.73684 0.00117 0.00334 -0.01207 -0.00876 -0.74560 D7 1.35187 -0.00084 0.00291 -0.01768 -0.01474 1.33713 D8 0.00194 0.00008 0.00083 -0.00153 -0.00069 0.00125 D9 3.13689 0.00003 0.00047 -0.00132 -0.00084 3.13604 D10 -0.00275 -0.00006 -0.00079 0.00183 0.00104 -0.00171 D11 3.13903 -0.00002 -0.00239 0.00867 0.00628 -3.13787 D12 -0.00141 0.00002 -0.00002 0.00061 0.00059 -0.00082 D13 -3.12723 -0.00001 0.00162 -0.00670 -0.00510 -3.13233 D14 -0.00034 -0.00006 -0.00051 0.00058 0.00007 -0.00028 D15 -3.13541 -0.00001 -0.00016 0.00037 0.00021 -3.13520 D16 0.00275 0.00003 0.00055 -0.00164 -0.00108 0.00167 D17 -3.13902 -0.00001 0.00208 -0.00815 -0.00606 3.13810 D18 3.12679 0.00008 -0.00131 0.00665 0.00533 3.13211 D19 -0.01498 0.00004 0.00021 0.00014 0.00035 -0.01464 D20 1.77598 0.00032 0.00051 0.00284 0.00335 1.77933 D21 -0.35168 -0.00006 -0.00010 0.00123 0.00112 -0.35056 D22 -2.41719 -0.00011 0.00084 -0.00303 -0.00218 -2.41937 D23 -1.34626 0.00026 0.00255 -0.00622 -0.00368 -1.34994 D24 2.80927 -0.00011 0.00193 -0.00784 -0.00591 2.80336 D25 0.74376 -0.00016 0.00287 -0.01209 -0.00922 0.73454 D26 0.01891 -0.00020 -0.00259 0.00338 0.00079 0.01970 D27 -3.07794 -0.00010 -0.00296 0.00662 0.00366 -3.07428 D28 -0.01340 -0.00007 -0.00115 0.00243 0.00129 -0.01211 D29 3.13872 0.00005 0.00142 -0.00343 -0.00202 3.13670 D30 1.14135 -0.00017 -0.00225 -0.00833 -0.01059 1.13076 D31 -0.96529 -0.00135 0.00033 -0.02561 -0.02529 -0.99058 D32 -3.04022 0.00051 -0.00393 -0.00009 -0.00400 -3.04422 D33 -3.04067 0.00009 -0.00191 -0.00612 -0.00803 -3.04870 D34 1.13588 -0.00110 0.00068 -0.02340 -0.02274 1.11314 D35 -0.93906 0.00076 -0.00358 0.00213 -0.00144 -0.94050 D36 -0.96360 0.00031 -0.00310 0.00012 -0.00298 -0.96658 D37 -3.07024 -0.00088 -0.00051 -0.01715 -0.01769 -3.08792 D38 1.13802 0.00098 -0.00478 0.00837 0.00361 1.14163 D39 0.02010 -0.00076 -0.05029 -0.02864 -0.07895 -0.05886 D40 -3.06724 -0.00131 -0.04816 -0.05568 -0.10390 3.11205 D41 2.05432 -0.00104 -0.05281 -0.01550 -0.06826 1.98606 D42 -1.03301 -0.00159 -0.05068 -0.04253 -0.09321 -1.12622 D43 -2.11403 -0.00108 -0.04767 -0.03907 -0.08672 -2.20075 D44 1.08182 -0.00164 -0.04554 -0.06611 -0.11167 0.97016 D45 0.12540 -0.00062 0.00700 -0.03427 -0.02727 0.09813 D46 -3.01489 -0.00053 0.00755 -0.03337 -0.02582 -3.04071 D47 -1.90494 0.00055 0.00785 -0.03555 -0.02763 -1.93257 D48 1.23795 0.00064 0.00840 -0.03465 -0.02618 1.21178 D49 2.26116 -0.00050 0.00484 -0.02470 -0.01992 2.24124 D50 -0.87913 -0.00040 0.00539 -0.02380 -0.01847 -0.89760 D51 -3.11533 -0.00001 0.00221 -0.01242 -0.01023 -3.12556 D52 -0.03631 -0.00019 -0.00502 0.01061 0.00558 -0.03073 D53 -0.02582 0.00050 0.00007 0.01384 0.01383 -0.01200 D54 3.05320 0.00031 -0.00716 0.03687 0.02964 3.08283 D55 0.07134 -0.00100 -0.00126 -0.01285 -0.01415 0.05719 D56 -3.12469 0.00023 -0.00148 0.01247 0.01094 -3.11375 D57 -3.01707 -0.00163 0.00081 -0.03947 -0.03867 -3.05574 D58 0.07009 -0.00040 0.00060 -0.01415 -0.01358 0.05650 D59 3.14110 -0.00011 0.00292 -0.01471 -0.01180 3.12931 D60 -0.05117 -0.00019 -0.00057 -0.00386 -0.00447 -0.05564 D61 0.05948 0.00002 0.00970 -0.03648 -0.02681 0.03266 D62 -3.13280 -0.00007 0.00620 -0.02563 -0.01949 3.13090 D63 -3.10998 -0.00024 -0.00359 0.00670 0.00308 -3.10690 D64 0.09221 0.00001 0.00161 -0.00601 -0.00441 0.08779 D65 0.08302 -0.00016 -0.00009 -0.00414 -0.00425 0.07877 D66 -2.99798 0.00010 0.00511 -0.01686 -0.01174 -3.00972 D67 -0.03826 0.00025 0.00090 0.00364 0.00454 -0.03372 D68 3.04017 -0.00002 -0.00451 0.01683 0.01231 3.05248 D69 3.04823 0.00125 -0.00149 0.03175 0.03020 3.07843 D70 -0.03791 0.00001 -0.00122 0.00579 0.00458 -0.03334 D71 0.04928 0.00024 0.00265 -0.00476 -0.00211 0.04717 D72 3.13982 0.00012 0.00306 -0.00846 -0.00540 3.13442 D73 -3.09359 0.00014 0.00211 -0.00565 -0.00354 -3.09713 D74 -0.00305 0.00002 0.00253 -0.00935 -0.00683 -0.00988 D75 0.00139 0.00031 0.00451 -0.00734 -0.00282 -0.00143 D76 3.13184 0.00020 0.00176 -0.00104 0.00072 3.13256 D77 -3.12041 0.00004 0.00291 -0.00953 -0.00662 -3.12703 D78 0.01004 -0.00008 0.00015 -0.00323 -0.00308 0.00696 D79 -3.00646 -0.00009 -0.00047 -0.00122 -0.00169 -3.00815 D80 0.13407 -0.00009 -0.00031 -0.00178 -0.00208 0.13199 D81 0.14688 0.00004 0.00242 -0.00781 -0.00540 0.14148 D82 -2.99578 0.00004 0.00258 -0.00837 -0.00579 -3.00157 D83 -3.13903 -0.00001 0.00078 -0.00306 -0.00228 -3.14131 D84 0.01301 -0.00001 0.00164 -0.00646 -0.00482 0.00819 D85 0.00362 -0.00001 0.00062 -0.00251 -0.00189 0.00172 D86 -3.12753 -0.00001 0.00148 -0.00591 -0.00443 -3.13195 D87 3.13838 -0.00000 -0.00101 0.00373 0.00272 3.14110 D88 -0.00160 0.00001 -0.00110 0.00428 0.00318 0.00158 D89 -0.00425 -0.00000 -0.00085 0.00318 0.00233 -0.00191 D90 3.13896 0.00001 -0.00094 0.00373 0.00279 -3.14144 D91 -0.00073 0.00001 0.00007 -0.00007 0.00000 -0.00073 D92 -3.13896 0.00000 0.00012 -0.00035 -0.00023 -3.13920 D93 3.13064 0.00002 -0.00078 0.00327 0.00249 3.13313 D94 -0.00759 0.00001 -0.00073 0.00298 0.00225 -0.00534 D95 -0.00159 -0.00000 -0.00054 0.00202 0.00148 -0.00011 D96 3.14115 0.00000 -0.00019 0.00080 0.00061 -3.14143 D97 3.13665 0.00000 -0.00058 0.00229 0.00171 3.13836 D98 -0.00379 0.00001 -0.00023 0.00107 0.00084 -0.00296 D99 0.00096 -0.00001 0.00031 -0.00135 -0.00104 -0.00008 D100 -3.14116 -0.00000 0.00059 -0.00224 -0.00164 3.14038 D101 3.14141 -0.00001 -0.00004 -0.00013 -0.00017 3.14124 D102 -0.00072 -0.00000 0.00024 -0.00101 -0.00077 -0.00149 D103 0.00199 0.00001 0.00039 -0.00128 -0.00089 0.00110 D104 -3.14123 0.00000 0.00049 -0.00183 -0.00134 3.14062 D105 -3.13907 0.00000 0.00011 -0.00039 -0.00028 -3.13935 D106 0.00090 -0.00001 0.00021 -0.00094 -0.00073 0.00016 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.390405 0.001800 NO RMS Displacement 0.063601 0.001200 NO Predicted change in Energy=-5.995842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.051748 5.326806 7.707374 2 9 0 -0.330699 7.465402 1.356282 3 9 0 2.847069 10.185818 4.870202 4 8 0 2.671718 5.904445 5.003765 5 1 0 1.731251 5.716941 4.906097 6 7 0 5.318319 6.047526 1.678352 7 7 0 4.987735 8.107442 2.531191 8 7 0 4.780023 7.158798 3.488305 9 7 0 1.845285 7.718951 8.736601 10 7 0 0.032043 9.154311 15.995650 11 6 0 5.307176 7.395623 1.466128 12 6 0 4.982592 5.935846 2.953482 13 6 0 4.390195 7.521620 4.838247 14 6 0 2.867261 7.308869 5.110098 15 6 0 1.980796 8.112533 4.083048 16 6 0 1.182818 7.428026 3.160063 17 6 0 0.427196 8.155669 2.254842 18 6 0 0.380386 9.551353 2.269318 19 6 0 1.195836 10.210739 3.167659 20 6 0 1.983084 9.509267 4.031128 21 6 0 2.508990 7.820432 6.453602 22 6 0 2.134889 7.107498 7.576901 23 6 0 1.654224 5.501092 9.344483 24 6 0 1.585567 6.850275 9.725570 25 6 0 1.251827 7.333308 11.079212 26 6 0 1.133911 6.444126 12.158636 27 6 0 0.819593 6.908455 13.426503 28 6 0 0.617992 8.281274 13.633755 29 6 0 0.734184 9.180072 12.562355 30 6 0 1.048945 8.705454 11.299247 31 6 0 0.293983 8.764152 14.939359 32 1 0 5.542677 7.855101 0.519164 33 1 0 4.879858 5.026127 3.520915 34 1 0 1.165154 6.350009 3.097934 35 1 0 -0.321747 10.063178 1.619070 36 1 0 2.536763 8.894720 6.589635 37 1 0 1.475338 4.629570 9.953213 38 1 0 1.293128 5.383825 12.021682 39 1 0 0.732851 6.217163 14.252882 40 1 0 0.577443 10.237665 12.723307 41 1 0 1.138294 9.394508 10.471975 42 1 0 4.658407 8.563200 4.990072 43 1 0 4.940899 6.898808 5.543695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.112385 0.000000 3 F 5.682612 5.463195 0.000000 4 O 2.833290 4.975462 4.287044 0.000000 5 H 2.846415 4.462056 4.606213 0.963937 0.000000 6 N 6.894856 5.833138 5.781041 4.252451 4.836805 7 N 6.568472 5.484374 3.791182 4.041133 4.686082 8 N 5.347918 5.546081 3.848220 2.883569 3.658428 9 N 2.612334 7.698591 4.694470 4.231961 4.323634 10 N 9.350108 14.740933 11.522325 11.762273 11.733755 11 C 7.336959 5.639376 5.042324 4.656622 5.238187 12 C 5.617853 5.755141 5.128014 3.089464 3.798927 13 C 4.303188 5.866351 3.078995 2.365547 3.214257 14 C 3.367414 4.933821 2.887004 1.421954 1.966309 15 C 4.571766 3.632773 2.380871 2.490130 2.545299 16 C 5.084113 2.354943 3.646878 2.817332 2.505439 17 C 6.353876 1.363189 4.100902 4.202674 3.831072 18 C 7.086092 2.385470 3.640285 5.101700 4.845633 19 C 6.722678 3.626055 2.371886 4.908532 4.847995 20 C 5.568885 4.084822 1.381390 3.796706 3.900093 21 C 2.828283 5.845729 2.866444 2.408218 2.724761 22 C 1.787400 6.700994 4.160466 2.890771 3.038053 23 C 1.693673 8.462257 6.587012 4.476587 4.444299 24 C 2.571264 8.607870 6.024270 4.936574 4.953079 25 C 4.004400 9.851762 7.016653 6.400688 6.399206 26 C 4.680231 10.948924 8.369972 7.338140 7.313339 27 C 6.060384 12.137693 9.384139 8.682219 8.651482 28 C 6.775435 12.341070 9.240992 9.183890 9.164451 29 C 6.336756 11.386402 8.040213 8.462628 8.462016 30 C 5.032139 10.114529 6.837934 7.078993 7.090071 31 C 8.197969 13.659318 10.484622 10.608845 10.583836 32 H 8.381481 5.945517 5.624062 5.670900 6.192244 33 H 5.061131 6.146999 5.707470 2.801101 3.508515 34 H 4.804158 2.552455 4.547878 2.469909 1.997672 35 H 8.070573 2.611049 4.541618 6.141014 5.823154 36 H 3.770224 6.136226 2.172481 3.387469 3.685299 37 H 2.421194 9.230977 7.654446 5.249159 5.169260 38 H 4.380869 10.987290 8.753144 7.170964 7.136839 39 H 6.736164 13.000444 10.404558 9.455325 9.413257 40 H 7.172844 11.735392 8.174665 9.096930 9.103680 41 H 5.002361 9.432669 5.909818 6.665828 6.697395 42 H 4.965143 6.269032 2.434790 3.319051 4.083685 43 H 3.936990 6.756123 3.955016 2.535639 3.479250 6 7 8 9 10 6 N 0.000000 7 N 2.253858 0.000000 8 N 2.191031 1.363502 0.000000 9 N 8.042046 6.966565 6.039128 0.000000 10 N 15.575040 14.385634 13.526237 7.618524 0.000000 11 C 1.364744 1.320261 2.103135 8.059095 15.557218 12 C 1.323307 2.212280 1.350067 6.816643 14.316585 13 C 3.608228 2.454129 1.451189 4.659685 12.089119 14 C 4.401767 3.432912 2.512249 3.790004 11.399095 15 C 4.602812 3.383780 3.016455 4.672133 12.115817 16 C 4.604738 3.915926 3.622169 5.623280 13.002179 17 C 5.357210 4.569158 4.632741 6.649428 13.782715 18 C 6.083521 4.835403 5.154325 6.879636 13.736492 19 C 6.045266 4.382630 4.718427 6.135463 12.923924 20 C 5.351915 3.639072 3.693539 5.036437 12.127752 21 C 5.817090 4.648855 3.793196 2.379683 9.948125 22 C 6.786063 5.881990 4.869906 1.342628 8.915534 23 C 8.514327 8.020368 6.842035 2.307579 7.759865 24 C 8.907052 8.056941 7.014500 1.341682 6.858274 25 C 10.323070 9.360820 8.372604 2.447190 5.382870 26 C 11.291719 10.502679 9.432896 3.720424 4.825132 27 C 12.609472 11.726841 10.701190 4.868689 3.502088 28 C 13.038956 11.932803 11.023276 5.079820 2.585359 29 C 12.218374 10.948401 10.138676 4.243326 3.504452 30 C 10.856047 9.630705 8.793401 2.859108 4.826155 31 C 14.438779 13.282515 12.402756 6.478672 1.156109 32 H 2.159023 2.102354 3.143609 9.011965 16.479584 33 H 2.151870 3.238163 2.135256 6.607822 14.005793 34 H 4.399488 4.245220 3.724756 5.842187 13.247609 35 H 6.923823 5.731271 6.160968 7.800685 14.409624 36 H 6.321730 4.806041 4.202843 2.543627 9.737255 37 H 9.233225 8.917339 7.688497 3.340851 7.685534 38 H 11.118775 10.542183 9.387625 4.068101 5.621328 39 H 13.385594 12.612503 11.538735 5.824280 3.486433 40 H 12.728873 11.307862 10.603130 4.883152 3.489892 41 H 10.295762 8.918003 8.187322 2.513733 5.638482 42 H 4.210890 2.522353 2.059719 4.760556 11.953050 43 H 3.975928 3.246254 2.078004 4.522180 11.765524 11 12 13 14 15 11 C 0.000000 12 C 2.109152 0.000000 13 C 3.496844 2.533368 0.000000 14 C 4.386254 3.318254 1.561567 0.000000 15 C 4.292672 3.876166 2.593204 1.576873 0.000000 16 C 4.458788 4.087487 3.621094 2.579570 1.399007 17 C 5.001395 5.115403 4.772982 3.850127 2.399557 18 C 5.437421 5.892391 5.176658 4.391277 2.814451 19 C 5.265283 5.714901 4.497350 3.871379 2.420034 20 C 4.700670 4.788288 3.224339 2.605320 1.397700 21 C 5.734562 4.682009 2.497516 1.481572 2.446188 22 C 6.891151 5.555014 3.571851 2.581092 3.638798 23 C 8.888295 7.218860 5.645727 4.761254 5.882939 24 C 9.075580 7.631326 5.674730 4.812030 5.795477 25 C 10.433654 9.049807 6.988165 6.183895 7.077069 26 C 11.517431 9.990273 8.084087 7.309868 8.289506 27 C 12.783830 11.311972 9.321121 8.574140 9.492015 28 C 13.069964 11.773657 9.600392 8.868907 9.648922 29 C 12.133539 10.995655 8.705097 7.974181 8.636685 30 C 10.795296 9.633073 7.369527 6.600173 7.300235 31 C 14.440669 13.177391 10.970656 10.264209 11.005882 32 H 1.078574 3.150101 4.482623 5.341619 5.045249 33 H 3.165322 1.077091 2.864022 3.433214 4.271587 34 H 4.573013 3.842555 3.847369 2.804530 2.177662 35 H 6.230892 6.852119 6.247001 5.472044 3.895884 36 H 6.014383 5.287591 2.896199 2.193896 2.684006 37 H 9.714147 7.937470 6.559209 5.707176 6.844367 38 H 11.470817 9.805566 8.109483 7.345317 8.422627 39 H 13.631372 12.075425 10.183964 9.451880 10.419948 40 H 12.536812 11.548180 9.169959 8.472430 9.007756 41 H 10.123260 9.125169 6.769155 6.007407 6.570514 42 H 3.768597 3.340027 1.086222 2.189967 2.862759 43 H 4.124019 2.763736 1.090333 2.157807 3.516934 16 17 18 19 20 16 C 0.000000 17 C 1.385588 0.000000 18 C 2.438410 1.396543 0.000000 19 C 2.782754 2.376416 1.380858 0.000000 20 C 2.393897 2.721801 2.382098 1.362865 0.000000 21 C 3.572130 4.698492 5.003527 4.270288 2.999520 22 C 4.529640 5.686756 6.100914 5.472965 4.285329 23 C 6.494795 7.669119 8.251379 7.781006 6.663735 24 C 6.603172 7.671874 8.021470 7.379078 6.297216 25 C 7.920017 8.900888 9.126521 8.418754 7.412492 26 C 9.052335 10.075413 10.393329 9.748275 8.727690 27 C 10.285995 11.247912 11.474345 10.783808 9.817893 28 C 10.523559 11.381205 11.437657 10.658137 9.776599 29 C 9.574656 10.362841 10.305807 9.462331 8.628439 30 C 8.239907 9.082405 9.094072 8.271044 7.371858 31 C 11.888107 12.699802 12.694767 11.894489 11.063353 32 H 5.115184 5.410274 5.708727 5.608795 5.266959 33 H 4.423509 5.587770 6.503032 6.370009 5.361917 34 H 1.079950 2.125040 3.398686 3.861481 3.394225 35 H 3.403293 2.145626 1.085255 2.173238 3.381876 36 H 3.968163 4.877181 4.873014 3.903832 2.688900 37 H 7.352810 8.532110 9.190491 8.790410 7.690276 38 H 9.095011 10.189412 10.644717 10.084755 9.019106 39 H 11.167780 12.157475 12.443749 11.791742 10.811350 40 H 9.985800 10.674551 10.478347 9.575674 8.835178 41 H 7.571862 8.340363 8.239091 7.350005 6.497027 42 H 4.088676 5.054771 5.165309 4.245582 2.995324 43 H 4.481623 5.724488 6.209333 5.535334 4.225047 21 22 23 24 25 21 C 0.000000 22 C 1.382038 0.000000 23 C 3.803572 2.436376 0.000000 24 C 3.535490 2.232643 1.403651 0.000000 25 C 4.818094 3.618974 2.555039 1.475483 0.000000 26 C 6.027643 4.736487 3.013220 2.507740 1.403461 27 C 7.232366 5.998955 4.397745 3.779816 2.424273 28 C 7.439277 6.353283 5.215461 4.272923 2.797512 29 C 6.505031 5.577839 4.973537 3.768310 2.424501 30 C 5.137633 4.193876 3.802025 2.491207 1.404408 31 C 8.820711 7.767833 6.618191 5.702167 4.226762 32 H 6.664984 7.872965 9.927119 10.071063 11.410446 33 H 4.693592 5.321464 6.674148 7.257934 8.695605 34 H 3.902377 4.644924 6.322913 6.659772 8.042089 35 H 6.034541 7.089913 9.186899 8.926138 9.971089 36 H 1.083223 2.080952 4.459235 3.862463 4.923959 37 H 4.847404 3.495997 1.078009 2.235063 2.937351 38 H 6.198298 4.841042 2.703985 2.740096 2.165742 39 H 8.158059 6.879472 5.045202 4.650216 3.404012 40 H 6.991645 6.221662 5.917012 4.634345 3.404869 41 H 4.528118 3.821658 4.086087 2.688921 2.151784 42 H 2.704370 3.896010 6.112489 5.899271 7.084847 43 H 2.755268 3.471480 5.215538 5.361781 6.666333 26 27 28 29 30 26 C 0.000000 27 C 1.386320 0.000000 28 C 2.411900 1.402936 0.000000 29 C 2.794311 2.431932 1.403294 0.000000 30 C 2.420614 2.794106 2.411550 1.385561 0.000000 31 C 3.717583 2.451247 1.429250 2.452940 3.718041 32 H 12.526188 13.776903 14.015229 13.035168 11.710120 33 H 9.521190 10.869663 11.446790 10.779124 9.418906 34 H 9.061245 10.349426 10.725329 9.887885 8.533648 35 H 11.238280 12.274788 12.182403 11.029522 9.870564 36 H 6.243971 7.323707 7.326501 6.245327 4.942658 37 H 2.876296 4.205599 5.255129 5.297547 4.313520 38 H 1.080900 2.126559 3.383755 3.875079 3.408043 39 H 2.144348 1.080885 2.158024 3.411263 3.874980 40 H 3.875494 3.411270 2.158246 1.081192 2.144279 41 H 3.398470 3.874438 3.392175 2.139854 1.080351 42 H 8.264433 9.415309 9.545558 8.550996 7.270085 43 H 7.645740 8.895163 9.276196 8.494835 7.178973 31 32 33 34 35 31 C 0.000000 32 H 15.372612 0.000000 33 H 12.860169 4.177671 0.000000 34 H 12.116368 5.298874 3.966182 0.000000 35 H 13.397638 6.362143 7.486361 4.264450 0.000000 36 H 8.646676 6.853243 5.465633 4.533082 5.851742 37 H 6.584225 10.767943 7.288516 7.074671 10.109973 38 H 4.575778 12.508949 9.233397 8.976813 11.520352 39 H 2.674137 14.643507 11.566821 11.164112 13.248291 40 H 2.676281 13.389222 11.417308 10.397455 11.141951 41 H 4.589960 10.992125 9.022156 7.977855 8.997376 42 H 10.866319 4.612197 3.836450 4.547661 6.198026 43 H 10.646683 5.150004 2.757227 4.532017 7.287754 36 37 38 39 40 36 H 0.000000 37 H 5.534599 0.000000 38 H 6.586361 2.209223 0.000000 39 H 8.315574 4.643156 2.446756 0.000000 40 H 6.577566 6.319049 4.956233 4.304439 0.000000 41 H 4.156690 4.804930 4.302458 4.955317 2.468596 42 H 2.677663 7.087887 8.418852 10.330224 8.902866 43 H 3.295076 6.050075 7.587208 9.696508 9.040716 41 42 43 41 H 0.000000 42 H 6.567612 0.000000 43 H 6.706435 1.776654 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3074112 0.0579966 0.0547964 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3199872876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.007884 0.000110 0.001009 Rot= 1.000000 -0.000211 -0.000030 -0.000694 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2914 1748. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2198 423. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -1755.11406951 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0033 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 0.001455093 -0.000031050 -0.001032188 2 9 -0.000069772 0.000934397 0.001075679 3 9 0.002030510 0.000619261 -0.000695650 4 8 0.000107636 0.002093837 0.000284238 5 1 -0.001374817 -0.000769335 -0.000717353 6 7 0.000465228 -0.002948407 -0.000156800 7 7 -0.000615310 0.003888750 0.001707193 8 7 0.000456809 0.002366124 -0.001435909 9 7 -0.000568763 -0.001223004 0.001127760 10 7 0.000148530 -0.000247943 -0.000615675 11 6 -0.001883140 -0.004258868 0.006791035 12 6 0.001475855 0.001754796 -0.004968973 13 6 -0.000973744 -0.000056835 -0.002111851 14 6 0.001535020 0.001856058 0.000178441 15 6 -0.000073355 0.000874572 0.001015839 16 6 -0.000249059 0.000413493 0.000366963 17 6 -0.000007579 0.000630469 -0.001717789 18 6 0.000974619 -0.001738133 -0.000278940 19 6 -0.000675757 -0.001437868 -0.000535569 20 6 -0.000704944 -0.000817548 0.000726916 21 6 -0.000393909 -0.001051512 0.001018234 22 6 0.000354298 0.000843118 -0.001639301 23 6 -0.001140973 0.000670397 0.000971233 24 6 0.000464294 0.000187991 0.000669670 25 6 0.000133376 -0.000318741 -0.000486498 26 6 -0.000344671 0.001926247 -0.000078560 27 6 0.000117306 0.001444973 -0.001169478 28 6 -0.000224496 0.000150631 0.000794171 29 6 0.000129072 -0.002140095 0.000207609 30 6 0.000247897 -0.001394012 -0.000072286 31 6 -0.000319921 0.000483583 0.001392473 32 1 -0.000016985 0.000080255 -0.000197413 33 1 -0.000129667 -0.000900974 -0.000340273 34 1 0.000344763 -0.000858578 -0.000714368 35 1 -0.000702847 0.000386298 -0.000286867 36 1 0.000040814 -0.000619371 0.000049011 37 1 -0.000372557 -0.000451151 0.000453625 38 1 0.000259612 -0.001030668 -0.000148847 39 1 -0.000165083 -0.000362892 0.001066001 40 1 -0.000172186 0.000845586 0.000447058 41 1 0.000242652 0.000271489 -0.001050431 42 1 -0.000076619 0.000168404 -0.000205112 43 1 0.000272771 -0.000233743 0.000312979 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791035 RMS 0.001290918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005107882 RMS 0.000995278 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 6.41D-05 DEPred=-6.00D-04 R=-1.07D-01 Trust test=-1.07D-01 RLast= 2.58D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00230 0.00762 0.00995 0.01074 0.01089 Eigenvalues --- 0.01358 0.01456 0.01499 0.01519 0.01610 Eigenvalues --- 0.01690 0.01692 0.01756 0.01774 0.01907 Eigenvalues --- 0.01974 0.02044 0.02055 0.02081 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02180 Eigenvalues --- 0.02188 0.02192 0.02212 0.02221 0.02264 Eigenvalues --- 0.02285 0.02358 0.02414 0.02448 0.02482 Eigenvalues --- 0.02525 0.03146 0.04317 0.05427 0.06166 Eigenvalues --- 0.06882 0.07505 0.09490 0.12763 0.13472 Eigenvalues --- 0.15983 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16080 Eigenvalues --- 0.16262 0.17348 0.20286 0.22002 0.22057 Eigenvalues --- 0.22189 0.22972 0.23487 0.23638 0.23698 Eigenvalues --- 0.23724 0.24099 0.24785 0.24977 0.24980 Eigenvalues --- 0.24992 0.24996 0.24999 0.24999 0.25000 Eigenvalues --- 0.25569 0.26439 0.26875 0.27400 0.29765 Eigenvalues --- 0.33490 0.34487 0.34591 0.35091 0.35185 Eigenvalues --- 0.35277 0.35512 0.35541 0.35596 0.35708 Eigenvalues --- 0.35755 0.35853 0.36002 0.36065 0.36145 Eigenvalues --- 0.38532 0.40993 0.41416 0.41567 0.42193 Eigenvalues --- 0.42761 0.42850 0.43927 0.45152 0.45235 Eigenvalues --- 0.45869 0.46405 0.46541 0.46788 0.47539 Eigenvalues --- 0.48024 0.48566 0.49989 0.50833 0.51976 Eigenvalues --- 0.52720 0.53352 0.53919 0.54333 0.55213 Eigenvalues --- 0.59808 0.63600 1.30735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.06271619D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41057 0.29612 0.29331 Iteration 1 RMS(Cart)= 0.02819143 RMS(Int)= 0.00027546 Iteration 2 RMS(Cart)= 0.00043984 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37770 0.00027 0.00482 0.00000 0.00482 3.38252 R2 3.20058 0.00200 0.01045 0.00000 0.01045 3.21103 R3 2.57605 -0.00114 -0.00704 0.00000 -0.00704 2.56901 R4 2.61045 0.00115 -0.00771 0.00000 -0.00771 2.60273 R5 1.82158 0.00156 0.00192 0.00000 0.00192 1.82350 R6 2.68710 -0.00110 0.00261 0.00000 0.00261 2.68972 R7 2.57899 -0.00071 -0.00092 0.00000 -0.00092 2.57807 R8 2.50069 -0.00440 -0.00503 0.00000 -0.00503 2.49566 R9 2.57664 -0.00320 -0.00065 0.00000 -0.00065 2.57600 R10 2.49493 0.00018 -0.00060 0.00000 -0.00060 2.49434 R11 2.55126 0.00251 0.00400 0.00000 0.00401 2.55526 R12 2.74235 -0.00136 -0.00416 0.00000 -0.00416 2.73819 R13 2.53720 0.00111 -0.00192 0.00000 -0.00193 2.53527 R14 2.53541 0.00023 0.00318 0.00000 0.00318 2.53859 R15 2.18473 -0.00068 -0.00046 0.00000 -0.00046 2.18427 R16 2.03821 0.00020 0.00116 0.00000 0.00116 2.03937 R17 2.03541 0.00059 0.00162 0.00000 0.00162 2.03702 R18 2.95093 -0.00091 -0.00334 0.00000 -0.00334 2.94759 R19 2.05266 0.00011 0.00043 0.00000 0.00043 2.05309 R20 2.06043 0.00047 0.00149 0.00000 0.00149 2.06192 R21 2.97986 -0.00032 -0.00105 0.00000 -0.00105 2.97881 R22 2.79977 0.00105 0.00053 0.00000 0.00053 2.80030 R23 2.64374 0.00122 0.00143 0.00000 0.00143 2.64517 R24 2.64127 -0.00091 -0.00088 0.00000 -0.00089 2.64038 R25 2.61838 0.00033 0.00131 0.00000 0.00132 2.61970 R26 2.04081 0.00089 0.00207 0.00000 0.00207 2.04288 R27 2.63908 -0.00204 0.00018 0.00000 0.00018 2.63927 R28 2.60944 -0.00025 -0.00727 0.00000 -0.00728 2.60217 R29 2.05083 0.00081 0.00158 0.00000 0.00158 2.05241 R30 2.57544 0.00043 -0.00251 0.00000 -0.00252 2.57292 R31 2.61167 0.00080 0.00270 0.00000 0.00270 2.61438 R32 2.04699 -0.00061 -0.00034 0.00000 -0.00034 2.04665 R33 2.65252 -0.00031 -0.00527 0.00000 -0.00527 2.64725 R34 2.03714 0.00068 0.00152 0.00000 0.00152 2.03867 R35 2.78826 0.00013 0.00000 0.00000 0.00000 2.78826 R36 2.65216 -0.00015 -0.00047 0.00000 -0.00047 2.65169 R37 2.65395 -0.00113 -0.00101 0.00000 -0.00101 2.65294 R38 2.61977 0.00094 0.00051 0.00000 0.00051 2.62028 R39 2.04260 0.00107 0.00285 0.00000 0.00285 2.04545 R40 2.65116 -0.00070 -0.00043 0.00000 -0.00043 2.65073 R41 2.04258 0.00106 0.00252 0.00000 0.00252 2.04510 R42 2.65184 -0.00037 -0.00053 0.00000 -0.00053 2.65131 R43 2.70089 0.00083 0.00074 0.00000 0.00074 2.70163 R44 2.61833 0.00117 0.00110 0.00000 0.00110 2.61943 R45 2.04316 0.00092 0.00234 0.00000 0.00234 2.04550 R46 2.04157 0.00100 0.00199 0.00000 0.00199 2.04355 A1 1.54975 0.00067 -0.00072 0.00000 -0.00071 1.54904 A2 1.91120 0.00093 0.00256 0.00000 0.00256 1.91375 A3 1.80404 -0.00362 -0.00516 0.00000 -0.00516 1.79888 A4 1.80084 -0.00426 -0.00548 0.00000 -0.00548 1.79536 A5 1.90636 0.00125 0.00001 0.00000 0.00001 1.90637 A6 2.11759 -0.00167 -0.00357 0.00000 -0.00357 2.11402 A7 2.25918 0.00042 0.00351 0.00000 0.00351 2.26269 A8 1.96446 0.00152 0.00312 0.00000 0.00312 1.96758 A9 1.99227 0.00511 0.00764 0.00000 0.00764 1.99991 A10 2.15983 -0.00256 -0.00400 0.00000 -0.00400 2.15583 A11 2.13107 -0.00255 -0.00365 0.00000 -0.00364 2.12743 A12 1.92127 0.00152 0.00299 0.00000 0.00299 1.92426 A13 2.21820 -0.00150 -0.00344 0.00000 -0.00344 2.21476 A14 2.14370 -0.00002 0.00046 0.00000 0.00046 2.14416 A15 1.97128 0.00032 0.00302 0.00000 0.00302 1.97429 A16 1.87909 -0.00025 -0.00195 0.00000 -0.00195 1.87714 A17 1.90009 -0.00001 0.00260 0.00000 0.00260 1.90269 A18 1.92530 -0.00018 -0.00121 0.00000 -0.00121 1.92409 A19 1.87772 0.00003 -0.00021 0.00000 -0.00020 1.87752 A20 1.90984 0.00009 -0.00237 0.00000 -0.00237 1.90747 A21 1.82933 0.00125 -0.00114 0.00000 -0.00114 1.82819 A22 1.95774 -0.00128 -0.00624 0.00000 -0.00624 1.95150 A23 1.95582 -0.00138 -0.00708 0.00000 -0.00709 1.94873 A24 1.94490 -0.00130 -0.00364 0.00000 -0.00359 1.94130 A25 1.92480 0.00024 0.00806 0.00000 0.00807 1.93287 A26 1.85324 0.00235 0.00971 0.00000 0.00972 1.86297 A27 2.09554 -0.00167 0.00004 0.00000 0.00007 2.09561 A28 2.13244 0.00192 -0.00317 0.00000 -0.00314 2.12930 A29 2.05485 -0.00026 0.00256 0.00000 0.00257 2.05742 A30 2.07731 0.00052 0.00434 0.00000 0.00437 2.08168 A31 2.13612 0.00002 0.00016 0.00000 0.00018 2.13630 A32 2.06884 -0.00055 -0.00516 0.00000 -0.00515 2.06369 A33 2.05773 0.00068 0.00356 0.00000 0.00356 2.06129 A34 2.08777 -0.00040 0.00013 0.00000 0.00013 2.08790 A35 2.13689 -0.00030 -0.00396 0.00000 -0.00394 2.13294 A36 2.05350 -0.00023 -0.00784 0.00000 -0.00784 2.04566 A37 2.07922 0.00014 0.00444 0.00000 0.00446 2.08368 A38 2.14916 0.00008 0.00297 0.00000 0.00299 2.15215 A39 2.10310 0.00137 0.01979 0.00000 0.01976 2.12286 A40 2.05769 0.00072 0.00610 0.00000 0.00614 2.06383 A41 2.08753 0.00035 0.00870 0.00000 0.00874 2.09627 A42 2.13760 -0.00112 -0.01536 0.00000 -0.01536 2.12224 A43 2.24514 -0.00071 -0.00263 0.00000 -0.00263 2.24251 A44 2.03769 0.00046 0.00286 0.00000 0.00286 2.04055 A45 2.00036 0.00025 -0.00023 0.00000 -0.00023 2.00012 A46 1.96127 -0.00143 -0.00197 0.00000 -0.00197 1.95929 A47 2.19672 0.00011 -0.00134 0.00000 -0.00134 2.19538 A48 2.12410 0.00132 0.00340 0.00000 0.00340 2.12750 A49 1.95284 -0.00035 -0.00094 0.00000 -0.00094 1.95191 A50 2.09622 0.00034 0.00054 0.00000 0.00054 2.09675 A51 2.23402 0.00001 0.00038 0.00000 0.00038 2.23440 A52 1.99625 -0.00040 0.00055 0.00000 0.00055 1.99680 A53 2.10374 -0.00060 -0.00379 0.00000 -0.00379 2.09995 A54 2.18317 0.00100 0.00321 0.00000 0.00321 2.18637 A55 2.11437 0.00184 0.00478 0.00000 0.00478 2.11915 A56 2.09009 -0.00099 -0.00151 0.00000 -0.00151 2.08858 A57 2.07873 -0.00086 -0.00327 0.00000 -0.00327 2.07546 A58 2.10627 0.00050 0.00190 0.00000 0.00190 2.10817 A59 2.10792 -0.00029 -0.00135 0.00000 -0.00135 2.10657 A60 2.06898 -0.00022 -0.00057 0.00000 -0.00057 2.06841 A61 2.08913 0.00054 0.00224 0.00000 0.00224 2.09137 A62 2.09809 0.00015 0.00049 0.00000 0.00049 2.09858 A63 2.09596 -0.00069 -0.00273 0.00000 -0.00273 2.09323 A64 2.09677 -0.00127 -0.00489 0.00000 -0.00489 2.09188 A65 2.09223 0.00056 0.00206 0.00000 0.00206 2.09429 A66 2.09418 0.00072 0.00283 0.00000 0.00283 2.09702 A67 2.08912 0.00087 0.00329 0.00000 0.00328 2.09241 A68 2.09538 -0.00076 -0.00290 0.00000 -0.00290 2.09248 A69 2.09869 -0.00011 -0.00039 0.00000 -0.00039 2.09830 A70 2.10636 0.00022 0.00073 0.00000 0.00073 2.10709 A71 2.08430 -0.00060 -0.00295 0.00000 -0.00295 2.08135 A72 2.09252 0.00039 0.00222 0.00000 0.00222 2.09474 A73 3.14117 -0.00004 -0.00024 0.00000 -0.00024 3.14094 A74 3.14174 -0.00001 -0.00018 0.00000 -0.00018 3.14156 D1 -0.01720 0.00053 0.00370 0.00000 0.00370 -0.01350 D2 3.07440 0.00056 0.00584 0.00000 0.00584 3.08025 D3 0.01017 -0.00055 -0.00432 0.00000 -0.00432 0.00585 D4 3.13720 -0.00027 -0.00552 0.00000 -0.00551 3.13168 D5 -2.85850 0.00092 0.01560 0.00000 0.01559 -2.84290 D6 -0.74560 -0.00058 0.00710 0.00000 0.00711 -0.73849 D7 1.33713 0.00059 0.01038 0.00000 0.01037 1.34750 D8 0.00125 0.00013 0.00089 0.00000 0.00089 0.00214 D9 3.13604 0.00007 0.00077 0.00000 0.00077 3.13682 D10 -0.00171 -0.00009 -0.00107 0.00000 -0.00107 -0.00278 D11 -3.13787 -0.00021 -0.00509 0.00000 -0.00509 3.14022 D12 -0.00082 0.00004 -0.00036 0.00000 -0.00036 -0.00118 D13 -3.13233 0.00009 0.00394 0.00000 0.00395 -3.12838 D14 -0.00028 -0.00011 -0.00033 0.00000 -0.00033 -0.00061 D15 -3.13520 -0.00005 -0.00021 0.00000 -0.00021 -3.13541 D16 0.00167 0.00004 0.00096 0.00000 0.00096 0.00262 D17 3.13810 0.00014 0.00478 0.00000 0.00477 -3.14031 D18 3.13211 -0.00002 -0.00390 0.00000 -0.00389 3.12822 D19 -0.01464 0.00008 -0.00008 0.00000 -0.00008 -0.01472 D20 1.77933 -0.00021 -0.00168 0.00000 -0.00168 1.77766 D21 -0.35056 -0.00001 -0.00072 0.00000 -0.00072 -0.35128 D22 -2.41937 0.00003 0.00177 0.00000 0.00177 -2.41760 D23 -1.34994 -0.00016 0.00364 0.00000 0.00365 -1.34629 D24 2.80336 0.00004 0.00460 0.00000 0.00460 2.80796 D25 0.73454 0.00008 0.00709 0.00000 0.00709 0.74163 D26 0.01970 -0.00032 -0.00197 0.00000 -0.00196 0.01774 D27 -3.07428 -0.00032 -0.00387 0.00000 -0.00386 -3.07814 D28 -0.01211 -0.00011 -0.00142 0.00000 -0.00142 -0.01353 D29 3.13670 0.00012 0.00201 0.00000 0.00202 3.13873 D30 1.13076 -0.00006 0.00494 0.00000 0.00493 1.13570 D31 -0.99058 0.00143 0.01510 0.00000 0.01511 -0.97547 D32 -3.04422 -0.00084 0.00008 0.00000 0.00008 -3.04414 D33 -3.04870 -0.00029 0.00363 0.00000 0.00363 -3.04507 D34 1.11314 0.00119 0.01379 0.00000 0.01380 1.12694 D35 -0.94050 -0.00107 -0.00123 0.00000 -0.00123 -0.94173 D36 -0.96658 -0.00027 -0.00004 0.00000 -0.00004 -0.96662 D37 -3.08792 0.00122 0.01013 0.00000 0.01013 -3.07779 D38 1.14163 -0.00104 -0.00489 0.00000 -0.00490 1.13673 D39 -0.05886 0.00024 0.01742 0.00000 0.01742 -0.04143 D40 3.11205 0.00089 0.03336 0.00000 0.03337 -3.13776 D41 1.98606 0.00012 0.00966 0.00000 0.00964 1.99571 D42 -1.12622 0.00077 0.02560 0.00000 0.02559 -1.10062 D43 -2.20075 0.00115 0.02352 0.00000 0.02351 -2.17724 D44 0.97016 0.00180 0.03945 0.00000 0.03946 1.00961 D45 0.09813 0.00072 0.02013 0.00000 0.02013 0.11826 D46 -3.04071 0.00075 0.01959 0.00000 0.01959 -3.02112 D47 -1.93257 -0.00014 0.02083 0.00000 0.02080 -1.91177 D48 1.21178 -0.00011 0.02029 0.00000 0.02026 1.23204 D49 2.24124 -0.00013 0.01455 0.00000 0.01458 2.25581 D50 -0.89760 -0.00010 0.01401 0.00000 0.01404 -0.88356 D51 -3.12556 0.00025 0.00731 0.00000 0.00731 -3.11824 D52 -0.03073 0.00013 -0.00619 0.00000 -0.00618 -0.03691 D53 -0.01200 -0.00033 -0.00811 0.00000 -0.00808 -0.02008 D54 3.08283 -0.00045 -0.02161 0.00000 -0.02158 3.06126 D55 0.05719 0.00110 0.00761 0.00000 0.00762 0.06481 D56 -3.11375 -0.00050 -0.00730 0.00000 -0.00728 -3.12103 D57 -3.05574 0.00176 0.02327 0.00000 0.02328 -3.03246 D58 0.05650 0.00016 0.00835 0.00000 0.00837 0.06487 D59 3.12931 0.00056 0.00864 0.00000 0.00864 3.13794 D60 -0.05564 0.00014 0.00230 0.00000 0.00231 -0.05333 D61 0.03266 0.00067 0.02142 0.00000 0.02144 0.05410 D62 3.13090 0.00025 0.01508 0.00000 0.01511 -3.13717 D63 -3.10690 -0.00029 -0.00390 0.00000 -0.00389 -3.11079 D64 0.08779 -0.00017 0.00353 0.00000 0.00354 0.09133 D65 0.07877 0.00011 0.00245 0.00000 0.00245 0.08122 D66 -3.00972 0.00024 0.00988 0.00000 0.00988 -2.99985 D67 -0.03372 -0.00027 -0.00216 0.00000 -0.00216 -0.03588 D68 3.05248 -0.00039 -0.00987 0.00000 -0.00987 3.04261 D69 3.07843 -0.00153 -0.01866 0.00000 -0.01864 3.05979 D70 -0.03334 0.00009 -0.00341 0.00000 -0.00341 -0.03674 D71 0.04717 0.00040 0.00278 0.00000 0.00278 0.04994 D72 3.13442 0.00036 0.00496 0.00000 0.00496 3.13938 D73 -3.09713 0.00038 0.00331 0.00000 0.00331 -3.09382 D74 -0.00988 0.00033 0.00549 0.00000 0.00549 -0.00439 D75 -0.00143 0.00051 0.00428 0.00000 0.00428 0.00284 D76 3.13256 0.00026 0.00060 0.00000 0.00060 3.13316 D77 -3.12703 0.00020 0.00559 0.00000 0.00558 -3.12145 D78 0.00696 -0.00006 0.00190 0.00000 0.00191 0.00887 D79 -3.00815 -0.00014 0.00073 0.00000 0.00073 -3.00742 D80 0.13199 -0.00014 0.00105 0.00000 0.00105 0.13304 D81 0.14148 0.00013 0.00458 0.00000 0.00458 0.14606 D82 -3.00157 0.00012 0.00491 0.00000 0.00491 -2.99666 D83 -3.14131 0.00001 0.00180 0.00000 0.00180 -3.13952 D84 0.00819 0.00006 0.00379 0.00000 0.00379 0.01198 D85 0.00172 0.00002 0.00147 0.00000 0.00147 0.00320 D86 -3.13195 0.00006 0.00347 0.00000 0.00347 -3.12849 D87 3.14110 -0.00004 -0.00219 0.00000 -0.00219 3.13892 D88 0.00158 -0.00004 -0.00251 0.00000 -0.00251 -0.00093 D89 -0.00191 -0.00004 -0.00187 0.00000 -0.00187 -0.00378 D90 -3.14144 -0.00004 -0.00219 0.00000 -0.00219 3.13956 D91 -0.00073 0.00002 0.00004 0.00000 0.00004 -0.00069 D92 -3.13920 0.00002 0.00021 0.00000 0.00021 -3.13899 D93 3.13313 -0.00002 -0.00192 0.00000 -0.00192 3.13121 D94 -0.00534 -0.00003 -0.00175 0.00000 -0.00175 -0.00709 D95 -0.00011 -0.00003 -0.00118 0.00000 -0.00118 -0.00129 D96 -3.14143 -0.00000 -0.00047 0.00000 -0.00047 3.14129 D97 3.13836 -0.00003 -0.00134 0.00000 -0.00134 3.13702 D98 -0.00296 0.00000 -0.00063 0.00000 -0.00063 -0.00359 D99 -0.00008 0.00001 0.00079 0.00000 0.00079 0.00072 D100 3.14038 0.00003 0.00131 0.00000 0.00131 -3.14150 D101 3.14124 -0.00002 0.00008 0.00000 0.00008 3.14132 D102 -0.00149 0.00000 0.00060 0.00000 0.00060 -0.00089 D103 0.00110 0.00003 0.00075 0.00000 0.00075 0.00185 D104 3.14062 0.00003 0.00107 0.00000 0.00107 -3.14150 D105 -3.13935 0.00001 0.00023 0.00000 0.00023 -3.13912 D106 0.00016 -0.00000 0.00055 0.00000 0.00055 0.00071 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.143923 0.001800 NO RMS Displacement 0.028149 0.001200 NO Predicted change in Energy=-4.068337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.089723 5.328015 7.714518 2 9 0 -0.352795 7.462290 1.378319 3 9 0 2.922143 10.193240 4.794041 4 8 0 2.655550 5.919420 5.014453 5 1 0 1.713941 5.737902 4.906921 6 7 0 5.285892 6.049038 1.669751 7 7 0 4.979951 8.112118 2.536934 8 7 0 4.768329 7.159340 3.488581 9 7 0 1.848247 7.714419 8.748881 10 7 0 -0.002734 9.153636 15.997806 11 6 0 5.285636 7.398506 1.469427 12 6 0 4.955769 5.936172 2.943480 13 6 0 4.385557 7.521066 4.838471 14 6 0 2.863606 7.323715 5.117188 15 6 0 1.985196 8.123333 4.080954 16 6 0 1.170882 7.435585 3.173632 17 6 0 0.426559 8.154399 2.251092 18 6 0 0.410826 9.550836 2.233229 19 6 0 1.246991 10.201195 3.113006 20 6 0 2.026777 9.517298 3.995043 21 6 0 2.505999 7.832516 6.462229 22 6 0 2.145772 7.112563 7.587346 23 6 0 1.684250 5.494811 9.356180 24 6 0 1.600009 6.839995 9.738018 25 6 0 1.258276 7.322080 11.090003 26 6 0 1.150873 6.439712 12.175775 27 6 0 0.826560 6.906670 13.440452 28 6 0 0.603021 8.276675 13.642209 29 6 0 0.710127 9.168047 12.564047 30 6 0 1.035513 8.691601 11.303682 31 6 0 0.268067 8.761979 14.944576 32 1 0 5.520596 7.860522 0.522865 33 1 0 4.843038 5.022539 3.504313 34 1 0 1.139374 6.356023 3.126559 35 1 0 -0.287117 10.067641 1.581018 36 1 0 2.521588 8.906622 6.600185 37 1 0 1.511972 4.619725 9.963129 38 1 0 1.328482 5.379872 12.046175 39 1 0 0.748444 6.218546 14.272065 40 1 0 0.537834 10.225365 12.719122 41 1 0 1.118725 9.376727 10.471151 42 1 0 4.663939 8.560158 4.990665 43 1 0 4.933611 6.894089 5.543509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118176 0.000000 3 F 5.735200 5.463558 0.000000 4 O 2.821395 4.965084 4.287796 0.000000 5 H 2.862135 4.438011 4.617633 0.964955 0.000000 6 N 6.875650 5.820395 5.702886 4.257056 4.830621 7 N 6.550727 5.495711 3.695968 4.043373 4.681940 8 N 5.327966 5.547152 3.783805 2.886092 3.655333 9 N 2.612114 7.696320 4.789422 4.221340 4.322651 10 N 9.360909 14.721161 11.625834 11.754177 11.731238 11 C 7.314503 5.639528 4.944664 4.655347 5.227904 12 C 5.598828 5.741047 5.067824 3.095193 3.795242 13 C 4.283920 5.867545 3.046977 2.364142 3.212770 14 C 3.365684 4.933921 2.888256 1.423337 1.969960 15 C 4.585577 3.634201 2.381360 2.485564 2.538914 16 C 5.089770 2.354879 3.646547 2.809202 2.486228 17 C 6.372093 1.359463 4.105046 4.195199 3.814477 18 C 7.120073 2.382438 3.643783 5.095211 4.835825 19 C 6.755145 3.615253 2.373200 4.892151 4.832924 20 C 5.602547 4.090558 1.377308 3.792002 3.900412 21 C 2.830907 5.844305 2.920453 2.403821 2.726489 22 C 1.789951 6.702027 4.230352 2.881535 3.043165 23 C 1.699201 8.465624 6.664888 4.469263 4.455994 24 C 2.573025 8.607280 6.118431 4.926834 4.956520 25 C 4.007680 9.845406 7.116962 6.390003 6.399043 26 C 4.692561 10.949509 8.468552 7.336164 7.324331 27 C 6.072401 12.132380 9.484378 8.678556 8.658788 28 C 6.785455 12.328009 9.345674 9.176476 9.164321 29 C 6.337749 11.364854 8.143527 8.445983 8.450155 30 C 5.030623 10.097100 6.941881 7.061438 7.078358 31 C 8.208793 13.642507 10.588956 10.601300 10.582538 32 H 8.360882 5.948706 5.516926 5.670161 6.181916 33 H 5.039830 6.121186 5.664749 2.805356 3.502899 34 H 4.796803 2.550831 4.547856 2.460397 1.970250 35 H 8.107604 2.614049 4.542978 6.136408 5.814852 36 H 3.772886 6.133193 2.253438 3.384652 3.682421 37 H 2.427288 9.233445 7.731243 5.242745 5.182312 38 H 4.398345 10.998469 8.848826 7.176165 7.158612 39 H 6.752296 13.000320 10.505051 9.456739 9.427043 40 H 7.172060 11.706477 8.276041 9.076773 9.085760 41 H 4.993389 9.407977 6.012370 6.640058 6.675027 42 H 4.949010 6.278692 2.395719 3.317784 4.083458 43 H 3.905581 6.754091 3.936000 2.533662 3.479696 6 7 8 9 10 6 N 0.000000 7 N 2.258739 0.000000 8 N 2.192894 1.363159 0.000000 9 N 8.043940 6.968072 6.041999 0.000000 10 N 15.585289 14.391212 13.535914 7.618687 0.000000 11 C 1.364256 1.319946 2.098044 8.056420 15.560242 12 C 1.320646 2.213731 1.352186 6.820670 14.330186 13 C 3.608082 2.449433 1.448987 4.665473 12.101782 14 C 4.401942 3.429024 2.511445 3.791147 11.399664 15 C 4.583797 3.369374 3.004334 4.687804 12.125376 16 C 4.595375 3.920725 3.621758 5.623163 12.991863 17 C 5.327627 4.562551 4.623039 6.666036 13.789667 18 C 6.028794 4.799901 5.126695 6.920429 13.776516 19 C 5.969599 4.316375 4.668379 6.189398 12.987581 20 C 5.296946 3.580761 3.651380 5.087358 12.178566 21 C 5.820347 4.648285 3.796563 2.382302 9.948182 22 C 6.783021 5.876933 4.866197 1.341609 8.917280 23 C 8.506479 8.013368 6.834539 2.307025 7.768147 24 C 8.905519 8.055924 7.013965 1.343365 6.863429 25 C 10.323927 9.361090 8.374281 2.445986 5.388067 26 C 11.297236 10.505524 9.437754 3.722205 4.827433 27 C 12.616282 11.729896 10.707060 4.868998 3.503804 28 C 13.047275 11.937828 11.031518 5.080490 2.585505 29 C 12.220946 10.949401 10.142386 4.238377 3.507004 30 C 10.856402 9.630694 8.795314 2.853494 4.829724 31 C 14.448515 13.288106 12.412117 6.479274 1.155864 32 H 2.156828 2.100493 3.138954 9.009708 16.481902 33 H 2.148357 3.240380 2.138164 6.612147 14.022654 34 H 4.405693 4.263983 3.734393 5.827370 13.221196 35 H 6.871352 5.699110 6.136331 7.840644 14.448532 36 H 6.333746 4.815059 4.216980 2.547868 9.733884 37 H 9.223098 8.909100 7.679407 3.341348 7.698571 38 H 11.125604 10.546282 9.393162 4.073379 5.623950 39 H 13.395353 12.617629 11.546779 5.826900 3.486718 40 H 12.730842 11.308190 10.606625 4.876971 3.491502 41 H 10.290939 8.914040 8.184907 2.502336 5.643700 42 H 4.209634 2.514240 2.056562 4.771539 11.970263 43 H 3.980478 3.244262 2.078558 4.524027 11.779872 11 12 13 14 15 11 C 0.000000 12 C 2.102396 0.000000 13 C 3.489359 2.535354 0.000000 14 C 4.379268 3.320757 1.559797 0.000000 15 C 4.270639 3.860289 2.588106 1.576317 0.000000 16 C 4.453863 4.077571 3.621206 2.579775 1.399763 17 C 4.979257 5.090548 4.771719 3.852757 2.403894 18 C 5.383279 5.850364 5.167760 4.392427 2.816113 19 C 5.183346 5.654573 4.473357 3.861358 2.408190 20 C 4.635535 4.744391 3.203148 2.602171 1.397228 21 C 5.730866 4.688186 2.503264 1.481855 2.454848 22 C 6.882547 5.553870 3.569290 2.580998 3.652701 23 C 8.876650 7.212514 5.640254 4.764958 5.901501 24 C 9.070027 7.631760 5.677032 4.814845 5.813579 25 C 10.429811 9.053067 6.992935 6.184788 7.092051 26 C 11.517007 9.998303 8.091263 7.317005 8.310043 27 C 12.784002 11.321601 9.329417 8.579056 9.509096 28 C 13.071905 11.785040 9.611677 8.870984 9.661859 29 C 12.130835 11.001172 8.712397 7.968358 8.641764 30 C 10.791117 9.636066 7.375086 6.594371 7.307025 31 C 14.443501 13.190377 10.983030 10.265621 11.017018 32 H 1.079187 3.143490 4.475265 5.334376 5.022760 33 H 3.159411 1.077946 2.869129 3.437285 4.256137 34 H 4.585231 3.843782 3.850411 2.805709 2.179374 35 H 6.179993 6.812724 6.239386 5.473636 3.897874 36 H 6.019888 5.302858 2.915096 2.195871 2.692170 37 H 9.700781 7.928950 6.552663 5.711534 6.862886 38 H 11.471773 9.814568 8.116737 7.358396 8.450006 39 H 13.634001 12.087934 10.194010 9.460818 10.441097 40 H 12.533491 11.553289 9.177301 8.462752 9.007293 41 H 10.114720 9.122837 6.770728 5.993696 6.569352 42 H 3.759663 3.340873 1.086449 2.187692 2.862525 43 H 4.120255 2.770964 1.091119 2.156675 3.513297 16 17 18 19 20 16 C 0.000000 17 C 1.386287 0.000000 18 C 2.436459 1.396640 0.000000 19 C 2.767322 2.367568 1.377006 0.000000 20 C 2.395997 2.731219 2.390902 1.361533 0.000000 21 C 3.571408 4.707584 5.022630 4.291041 3.025747 22 C 4.531625 5.702344 6.133660 5.510642 4.324529 23 C 6.500311 7.690089 8.295142 7.830611 6.711148 24 C 6.605304 7.691469 8.067508 7.437276 6.350735 25 C 7.917666 8.916886 9.172130 8.480679 7.466460 26 C 9.057082 10.097729 10.444185 9.812838 8.784254 27 C 10.286199 11.265815 11.522426 10.848354 9.872772 28 C 10.517652 11.393140 11.481518 10.722994 9.830261 29 C 9.560000 10.366529 10.342239 9.522489 8.676599 30 C 8.227612 9.088938 9.132450 8.331312 7.421629 31 C 11.879794 12.709005 12.736602 11.958917 11.115567 32 H 5.111472 5.387239 5.647322 5.518268 5.196893 33 H 4.406458 5.557373 6.462634 6.316895 5.326819 34 H 1.081047 2.123371 3.396418 3.846702 3.396381 35 H 3.404395 2.149146 1.086090 2.172168 3.388880 36 H 3.966058 4.885652 4.892917 3.932039 2.721126 37 H 7.358171 8.552635 9.234703 8.840091 7.737525 38 H 9.108941 10.220329 10.702007 10.151518 9.078912 39 H 11.172952 12.180104 12.496069 11.858948 10.868904 40 H 9.964938 10.671501 10.508334 9.632287 8.878505 41 H 7.551459 8.339218 8.270115 7.405302 6.540970 42 H 4.094840 5.062142 5.164675 4.230146 2.976911 43 H 4.479694 5.722054 6.202567 5.516834 4.210540 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 3.809867 2.441085 0.000000 24 C 3.540722 2.235518 1.400863 0.000000 25 C 4.820130 3.619413 2.554703 1.475483 0.000000 26 C 6.034972 4.743019 3.021166 2.510898 1.403215 27 C 7.236940 6.003462 4.405707 3.782946 2.425604 28 C 7.441151 6.355832 5.222822 4.277937 2.802564 29 C 6.499306 5.572579 4.973126 3.768044 2.425049 30 C 5.132253 4.187742 3.799090 2.489659 1.403876 31 C 8.821704 7.770147 6.626472 5.707568 4.232205 32 H 6.660677 7.864844 9.916733 10.066356 11.407090 33 H 4.701807 5.321147 6.666733 7.258062 8.699489 34 H 3.895431 4.635063 6.312428 6.645134 8.022708 35 H 6.051736 7.122318 9.233104 8.973049 10.017342 36 H 1.083042 2.081916 4.465098 3.868624 4.925972 37 H 4.854526 3.501469 1.078815 2.233389 2.938865 38 H 6.211479 4.852972 2.715853 2.744682 2.165957 39 H 8.166238 6.887471 5.056229 4.654992 3.406353 40 H 6.981985 6.213704 5.916230 4.634212 3.406189 41 H 4.514485 3.807571 4.078266 2.684051 2.150355 42 H 2.711396 3.896081 6.110042 5.906266 7.094596 43 H 2.760071 3.463676 5.201230 5.358146 6.667448 26 27 28 29 30 26 C 0.000000 27 C 1.386591 0.000000 28 C 2.413504 1.402708 0.000000 29 C 2.790846 2.428059 1.403014 0.000000 30 C 2.417614 2.792029 2.414109 1.386145 0.000000 31 C 3.720017 2.452850 1.429641 2.455041 3.721564 32 H 12.526113 13.777077 14.016880 13.032279 11.706095 33 H 9.530725 10.881585 11.460545 10.786332 9.422813 34 H 9.049611 10.333317 10.703059 9.856871 8.504766 35 H 11.290641 12.323887 12.225884 11.064841 9.908231 36 H 6.249137 7.325447 7.325834 6.238380 4.937361 37 H 2.887654 4.218018 5.266412 5.300467 4.313266 38 H 1.082406 2.127685 3.386013 3.873090 3.406564 39 H 2.145995 1.082219 2.157258 3.408571 3.874237 40 H 3.873268 3.408433 2.157251 1.082430 2.145597 41 H 3.396003 3.873408 3.395832 2.142595 1.081402 42 H 8.274281 9.426473 9.561413 8.564944 7.282645 43 H 7.648694 8.901109 9.287330 8.502744 7.183718 31 32 33 34 35 31 C 0.000000 32 H 15.374896 0.000000 33 H 12.876078 4.171602 0.000000 34 H 12.091870 5.313929 3.954492 0.000000 35 H 13.438664 6.302428 7.447860 4.266109 0.000000 36 H 8.644544 6.857273 5.482669 4.525720 5.867609 37 H 6.596997 10.755948 7.278363 7.063445 10.157574 38 H 4.578630 12.510561 9.243549 8.974864 11.580366 39 H 2.674338 14.646161 11.581909 11.153207 13.302278 40 H 2.677111 13.385405 11.424398 10.361028 11.169726 41 H 4.594896 10.983795 9.020327 7.941543 9.027083 42 H 10.883233 4.602672 3.841363 4.555837 6.197674 43 H 10.660037 5.146397 2.769336 4.530716 7.282085 36 37 38 39 40 36 H 0.000000 37 H 5.541318 0.000000 38 H 6.596991 2.224988 0.000000 39 H 8.320309 4.658983 2.448347 0.000000 40 H 6.566258 6.321996 4.955480 4.302393 0.000000 41 H 4.144081 4.800187 4.301111 4.955620 2.472042 42 H 2.701898 7.084300 8.427320 10.342081 8.917774 43 H 3.314318 6.034351 7.587785 9.703591 9.050396 41 42 43 41 H 0.000000 42 H 6.578073 0.000000 43 H 6.708093 1.775991 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3083904 0.0578336 0.0546702 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4033373285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.006016 -0.001090 -0.000115 Rot= 1.000000 0.000103 0.000112 0.000105 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1790 1283. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 947 574. Error on total polarization charges = 0.01339 SCF Done: E(RB3LYP) = -1755.11445972 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0033 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 0.000436920 0.000608110 0.000735101 2 9 -0.000659254 -0.000306088 -0.000370597 3 9 0.001320354 0.000694759 0.000869974 4 8 0.000050312 0.001238661 0.000072234 5 1 -0.000233511 -0.000255976 -0.000127863 6 7 0.000346402 -0.001141792 -0.000605862 7 7 -0.000267081 0.001416896 0.000972116 8 7 0.000281853 0.000632333 -0.001584957 9 7 -0.000376173 -0.000613532 0.001178154 10 7 0.000024562 -0.000056673 -0.000101801 11 6 -0.000683951 -0.001627521 0.002396399 12 6 0.000282435 0.000835406 -0.000954281 13 6 0.000080065 0.000282951 0.000200208 14 6 0.000348078 -0.000499105 -0.000527515 15 6 0.000514128 0.000530630 0.001099703 16 6 -0.000241952 -0.000137999 -0.000245011 17 6 0.000763077 0.001355616 0.000240052 18 6 -0.000141056 -0.002235294 -0.000321889 19 6 0.000478239 0.002208049 0.000307400 20 6 -0.001912613 -0.002366564 -0.001085634 21 6 -0.000213675 -0.000180255 0.000376841 22 6 0.000076302 -0.000268666 -0.001346368 23 6 -0.000319344 -0.000740265 -0.000900767 24 6 0.000352677 0.001355241 0.000097293 25 6 -0.000037495 -0.000034850 0.000039013 26 6 -0.000028041 0.000288010 -0.000183395 27 6 -0.000032719 0.000427224 -0.000011932 28 6 0.000010091 -0.000177400 -0.000047744 29 6 -0.000028129 -0.000316115 0.000201447 30 6 0.000160963 -0.000531880 -0.000210626 31 6 -0.000080317 0.000170016 0.000377114 32 1 -0.000041285 -0.000019154 0.000049818 33 1 -0.000021862 -0.000205112 -0.000184245 34 1 -0.000051567 -0.000116473 -0.000173022 35 1 -0.000169670 0.000059947 -0.000087975 36 1 0.000181509 0.000012485 -0.000128697 37 1 -0.000095537 -0.000068369 0.000119254 38 1 0.000025669 -0.000158758 -0.000017253 39 1 -0.000037601 -0.000038747 0.000222476 40 1 -0.000035205 0.000133759 0.000107536 41 1 0.000041122 0.000077966 -0.000239299 42 1 -0.000077418 -0.000087671 -0.000139468 43 1 0.000010698 -0.000143799 -0.000065932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396399 RMS 0.000679917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001932591 RMS 0.000377324 Search for a local minimum. Step number 4 out of a maximum of 236 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= -3.90D-04 DEPred=-4.07D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2613D-01 3.3710D-01 Trust test= 9.59D-01 RLast= 1.12D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Eigenvalues --- 0.00229 0.00816 0.00993 0.01075 0.01089 Eigenvalues --- 0.01360 0.01458 0.01485 0.01510 0.01611 Eigenvalues --- 0.01690 0.01691 0.01755 0.01774 0.01907 Eigenvalues --- 0.01976 0.02047 0.02055 0.02092 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02165 0.02182 Eigenvalues --- 0.02189 0.02192 0.02212 0.02224 0.02269 Eigenvalues --- 0.02285 0.02342 0.02412 0.02451 0.02481 Eigenvalues --- 0.02521 0.03201 0.04282 0.05434 0.06232 Eigenvalues --- 0.06932 0.07528 0.09514 0.12860 0.14478 Eigenvalues --- 0.15978 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16093 Eigenvalues --- 0.16234 0.17536 0.20392 0.22002 0.22052 Eigenvalues --- 0.22197 0.22970 0.23484 0.23638 0.23695 Eigenvalues --- 0.23721 0.24101 0.24773 0.24972 0.24980 Eigenvalues --- 0.24981 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.25569 0.26450 0.26937 0.27517 0.29254 Eigenvalues --- 0.33637 0.34519 0.34593 0.35091 0.35183 Eigenvalues --- 0.35272 0.35512 0.35541 0.35590 0.35709 Eigenvalues --- 0.35741 0.35892 0.36004 0.36061 0.36143 Eigenvalues --- 0.38548 0.40998 0.41431 0.41537 0.42172 Eigenvalues --- 0.42802 0.42969 0.43912 0.45152 0.45237 Eigenvalues --- 0.45854 0.46392 0.46456 0.46719 0.47640 Eigenvalues --- 0.47991 0.48494 0.50010 0.50653 0.51974 Eigenvalues --- 0.52719 0.53357 0.53910 0.54318 0.55197 Eigenvalues --- 0.59457 0.62901 1.30732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.40516078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17528 -0.04746 -0.02841 -0.09941 Iteration 1 RMS(Cart)= 0.01484324 RMS(Int)= 0.00005145 Iteration 2 RMS(Cart)= 0.00010145 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38252 -0.00037 -0.00033 -0.00227 -0.00260 3.37992 R2 3.21103 -0.00034 -0.00073 -0.00305 -0.00378 3.20725 R3 2.56901 0.00077 0.00048 0.00276 0.00325 2.57226 R4 2.60273 0.00170 0.00054 0.00478 0.00532 2.60805 R5 1.82350 0.00029 -0.00013 0.00015 0.00002 1.82352 R6 2.68972 -0.00094 -0.00017 -0.00271 -0.00288 2.68684 R7 2.57807 -0.00025 0.00007 -0.00032 -0.00025 2.57782 R8 2.49566 -0.00116 0.00037 -0.00084 -0.00047 2.49518 R9 2.57600 -0.00146 0.00007 -0.00257 -0.00250 2.57349 R10 2.49434 0.00021 0.00004 0.00043 0.00047 2.49480 R11 2.55526 0.00051 -0.00029 0.00016 -0.00013 2.55513 R12 2.73819 -0.00008 0.00029 0.00058 0.00086 2.73905 R13 2.53527 0.00090 0.00013 0.00195 0.00208 2.53735 R14 2.53859 -0.00051 -0.00022 -0.00150 -0.00172 2.53687 R15 2.18427 -0.00012 0.00003 0.00000 0.00004 2.18430 R16 2.03937 -0.00006 -0.00008 -0.00039 -0.00047 2.03889 R17 2.03702 0.00008 -0.00012 -0.00010 -0.00022 2.03681 R18 2.94759 -0.00011 0.00023 0.00022 0.00045 2.94803 R19 2.05309 -0.00012 -0.00001 -0.00042 -0.00043 2.05266 R20 2.06192 0.00005 -0.00011 -0.00016 -0.00027 2.06165 R21 2.97881 -0.00026 0.00007 -0.00103 -0.00096 2.97784 R22 2.80030 0.00020 -0.00002 0.00042 0.00039 2.80070 R23 2.64517 0.00046 -0.00012 0.00065 0.00053 2.64570 R24 2.64038 -0.00062 0.00007 -0.00124 -0.00117 2.63921 R25 2.61970 -0.00006 -0.00009 -0.00044 -0.00053 2.61917 R26 2.04288 0.00013 -0.00014 -0.00007 -0.00022 2.04267 R27 2.63927 -0.00101 0.00001 -0.00220 -0.00220 2.63707 R28 2.60217 0.00111 0.00050 0.00360 0.00410 2.60626 R29 2.05241 0.00019 -0.00011 0.00021 0.00010 2.05251 R30 2.57292 0.00060 0.00017 0.00165 0.00182 2.57474 R31 2.61438 -0.00003 -0.00019 -0.00060 -0.00080 2.61358 R32 2.04665 -0.00000 0.00001 0.00012 0.00013 2.04678 R33 2.64725 0.00067 0.00036 0.00239 0.00276 2.65000 R34 2.03867 0.00014 -0.00011 0.00007 -0.00004 2.03863 R35 2.78826 0.00006 -0.00000 0.00016 0.00016 2.78842 R36 2.65169 -0.00000 0.00003 0.00009 0.00013 2.65182 R37 2.65294 -0.00040 0.00008 -0.00068 -0.00060 2.65234 R38 2.62028 0.00038 -0.00004 0.00068 0.00063 2.62091 R39 2.04545 0.00016 -0.00020 -0.00012 -0.00032 2.04513 R40 2.65073 -0.00028 0.00003 -0.00051 -0.00048 2.65026 R41 2.04510 0.00020 -0.00018 0.00005 -0.00013 2.04496 R42 2.65131 -0.00010 0.00004 -0.00011 -0.00007 2.65124 R43 2.70163 0.00030 -0.00006 0.00058 0.00052 2.70215 R44 2.61943 0.00039 -0.00008 0.00058 0.00050 2.61993 R45 2.04550 0.00015 -0.00017 -0.00004 -0.00021 2.04529 R46 2.04355 0.00024 -0.00014 0.00026 0.00011 2.04367 A1 1.54904 0.00042 0.00004 0.00177 0.00175 1.55079 A2 1.91375 0.00038 -0.00022 0.00183 0.00162 1.91537 A3 1.79888 -0.00155 0.00042 -0.00548 -0.00506 1.79382 A4 1.79536 -0.00164 0.00044 -0.00559 -0.00515 1.79021 A5 1.90637 0.00070 -0.00002 0.00267 0.00265 1.90902 A6 2.11402 -0.00052 0.00025 -0.00134 -0.00109 2.11293 A7 2.26269 -0.00018 -0.00023 -0.00132 -0.00154 2.26114 A8 1.96758 0.00043 -0.00023 0.00125 0.00098 1.96856 A9 1.99991 0.00193 -0.00061 0.00674 0.00613 2.00604 A10 2.15583 -0.00096 0.00032 -0.00329 -0.00297 2.15286 A11 2.12743 -0.00097 0.00029 -0.00346 -0.00317 2.12426 A12 1.92426 0.00055 -0.00023 0.00165 0.00141 1.92567 A13 2.21476 -0.00053 0.00027 -0.00202 -0.00175 2.21301 A14 2.14416 -0.00002 -0.00003 0.00037 0.00034 2.14450 A15 1.97429 -0.00012 -0.00020 -0.00151 -0.00171 1.97259 A16 1.87714 0.00000 0.00011 -0.00019 -0.00008 1.87706 A17 1.90269 -0.00003 -0.00014 -0.00094 -0.00108 1.90161 A18 1.92409 0.00001 0.00004 0.00011 0.00014 1.92423 A19 1.87752 0.00007 0.00005 0.00072 0.00076 1.87828 A20 1.90747 0.00006 0.00016 0.00192 0.00207 1.90955 A21 1.82819 0.00006 0.00014 0.00087 0.00100 1.82919 A22 1.95150 -0.00018 0.00037 -0.00066 -0.00029 1.95121 A23 1.94873 0.00000 0.00045 0.00135 0.00181 1.95054 A24 1.94130 0.00009 0.00016 0.00140 0.00155 1.94285 A25 1.93287 0.00003 -0.00057 -0.00058 -0.00115 1.93172 A26 1.86297 0.00001 -0.00052 -0.00227 -0.00279 1.86017 A27 2.09561 0.00011 -0.00007 0.00079 0.00071 2.09632 A28 2.12930 0.00013 0.00028 0.00043 0.00070 2.13001 A29 2.05742 -0.00024 -0.00016 -0.00133 -0.00149 2.05592 A30 2.08168 -0.00009 -0.00030 -0.00156 -0.00188 2.07980 A31 2.13630 0.00021 -0.00005 0.00132 0.00127 2.13756 A32 2.06369 -0.00012 0.00042 0.00033 0.00075 2.06444 A33 2.06129 -0.00001 -0.00025 -0.00069 -0.00094 2.06035 A34 2.08790 -0.00024 -0.00000 -0.00094 -0.00094 2.08696 A35 2.13294 0.00024 0.00028 0.00141 0.00168 2.13462 A36 2.04566 0.00049 0.00054 0.00364 0.00418 2.04984 A37 2.08368 -0.00028 -0.00030 -0.00218 -0.00248 2.08120 A38 2.15215 -0.00021 -0.00020 -0.00149 -0.00170 2.15045 A39 2.12286 -0.00120 -0.00138 -0.00836 -0.00973 2.11313 A40 2.06383 -0.00059 -0.00041 -0.00405 -0.00447 2.05936 A41 2.09627 -0.00023 -0.00061 -0.00254 -0.00317 2.09310 A42 2.12224 0.00081 0.00106 0.00632 0.00738 2.12962 A43 2.24251 0.00004 0.00016 0.00075 0.00090 2.24341 A44 2.04055 -0.00020 -0.00016 -0.00186 -0.00202 2.03853 A45 2.00012 0.00016 0.00000 0.00111 0.00111 2.00123 A46 1.95929 -0.00052 0.00015 -0.00147 -0.00135 1.95795 A47 2.19538 0.00013 0.00010 0.00061 0.00072 2.19610 A48 2.12750 0.00039 -0.00025 0.00080 0.00057 2.12807 A49 1.95191 -0.00007 0.00007 -0.00019 -0.00017 1.95173 A50 2.09675 0.00011 -0.00004 0.00063 0.00057 2.09732 A51 2.23440 -0.00004 -0.00003 -0.00024 -0.00028 2.23412 A52 1.99680 -0.00026 -0.00003 -0.00116 -0.00122 1.99558 A53 2.09995 0.00006 0.00026 0.00097 0.00124 2.10119 A54 2.18637 0.00020 -0.00023 0.00012 -0.00011 2.18627 A55 2.11915 0.00048 -0.00035 0.00094 0.00059 2.11974 A56 2.08858 -0.00034 0.00012 -0.00100 -0.00088 2.08769 A57 2.07546 -0.00014 0.00024 0.00006 0.00029 2.07575 A58 2.10817 0.00008 -0.00014 -0.00002 -0.00016 2.10801 A59 2.10657 -0.00004 0.00010 0.00010 0.00020 2.10676 A60 2.06841 -0.00004 0.00004 -0.00008 -0.00004 2.06838 A61 2.09137 0.00007 -0.00016 -0.00012 -0.00028 2.09108 A62 2.09858 0.00008 -0.00004 0.00047 0.00043 2.09901 A63 2.09323 -0.00015 0.00020 -0.00034 -0.00014 2.09309 A64 2.09188 -0.00021 0.00035 0.00011 0.00046 2.09234 A65 2.09429 0.00010 -0.00015 0.00001 -0.00014 2.09416 A66 2.09702 0.00011 -0.00020 -0.00012 -0.00033 2.09669 A67 2.09241 0.00016 -0.00024 0.00000 -0.00023 2.09217 A68 2.09248 -0.00017 0.00021 -0.00030 -0.00009 2.09239 A69 2.09830 0.00001 0.00003 0.00030 0.00032 2.09862 A70 2.10709 0.00004 -0.00005 -0.00003 -0.00008 2.10701 A71 2.08135 -0.00012 0.00021 -0.00007 0.00014 2.08150 A72 2.09474 0.00008 -0.00016 0.00010 -0.00006 2.09468 A73 3.14094 -0.00004 0.00007 -0.00201 -0.00194 3.13900 A74 3.14156 -0.00001 0.00002 -0.00050 -0.00048 3.14108 D1 -0.01350 0.00027 -0.00046 0.01695 0.01649 0.00299 D2 3.08025 0.00025 -0.00058 0.01577 0.01519 3.09544 D3 0.00585 -0.00029 0.00052 -0.01798 -0.01747 -0.01162 D4 3.13168 -0.00010 0.00047 -0.00569 -0.00523 3.12645 D5 -2.84290 0.00006 -0.00100 0.00091 -0.00009 -2.84300 D6 -0.73849 0.00011 -0.00053 0.00278 0.00225 -0.73625 D7 1.34750 -0.00001 -0.00064 0.00036 -0.00028 1.34722 D8 0.00214 0.00007 -0.00010 0.00254 0.00245 0.00459 D9 3.13682 0.00003 -0.00007 0.00109 0.00102 3.13784 D10 -0.00278 -0.00005 0.00010 -0.00178 -0.00167 -0.00445 D11 3.14022 -0.00006 0.00038 -0.00139 -0.00100 3.13922 D12 -0.00118 0.00002 0.00002 0.00094 0.00095 -0.00023 D13 -3.12838 0.00002 -0.00028 0.00002 -0.00026 -3.12865 D14 -0.00061 -0.00006 0.00005 -0.00219 -0.00214 -0.00275 D15 -3.13541 -0.00002 0.00002 -0.00076 -0.00074 -3.13615 D16 0.00262 0.00002 -0.00008 0.00059 0.00051 0.00314 D17 -3.14031 0.00003 -0.00035 0.00022 -0.00013 -3.14044 D18 3.12822 0.00002 0.00026 0.00162 0.00187 3.13009 D19 -0.01472 0.00003 -0.00001 0.00125 0.00124 -0.01348 D20 1.77766 -0.00004 0.00003 -0.00220 -0.00217 1.77549 D21 -0.35128 0.00002 0.00004 -0.00124 -0.00120 -0.35248 D22 -2.41760 -0.00004 -0.00013 -0.00290 -0.00304 -2.42064 D23 -1.34629 -0.00004 -0.00033 -0.00337 -0.00370 -1.34999 D24 2.80796 0.00001 -0.00033 -0.00241 -0.00273 2.80523 D25 0.74163 -0.00005 -0.00050 -0.00407 -0.00456 0.73707 D26 0.01774 -0.00017 0.00027 -0.01109 -0.01082 0.00692 D27 -3.07814 -0.00014 0.00037 -0.00996 -0.00958 -3.08772 D28 -0.01353 -0.00005 0.00014 -0.00286 -0.00271 -0.01624 D29 3.13873 0.00005 -0.00018 0.00379 0.00361 -3.14085 D30 1.13570 -0.00006 -0.00005 -0.00107 -0.00112 1.13458 D31 -0.97547 0.00007 -0.00065 -0.00157 -0.00222 -0.97770 D32 -3.04414 -0.00001 0.00027 0.00075 0.00102 -3.04312 D33 -3.04507 -0.00013 -0.00002 -0.00227 -0.00228 -3.04735 D34 1.12694 0.00001 -0.00062 -0.00276 -0.00338 1.12356 D35 -0.94173 -0.00008 0.00030 -0.00044 -0.00014 -0.94187 D36 -0.96662 -0.00000 0.00022 0.00054 0.00076 -0.96586 D37 -3.07779 0.00013 -0.00038 0.00004 -0.00034 -3.07813 D38 1.13673 0.00005 0.00054 0.00236 0.00290 1.13963 D39 -0.04143 -0.00006 0.00283 -0.00138 0.00145 -0.03998 D40 -3.13776 0.00003 0.00202 0.00165 0.00367 -3.13409 D41 1.99571 -0.00004 0.00333 0.00019 0.00352 1.99922 D42 -1.10062 0.00005 0.00252 0.00322 0.00574 -1.09489 D43 -2.17724 0.00005 0.00239 -0.00114 0.00125 -2.17600 D44 1.00961 0.00014 0.00158 0.00189 0.00346 1.01308 D45 0.11826 0.00008 -0.00133 -0.00422 -0.00555 0.11271 D46 -3.02112 0.00011 -0.00135 -0.00182 -0.00317 -3.02428 D47 -1.91177 -0.00001 -0.00143 -0.00577 -0.00719 -1.91896 D48 1.23204 0.00002 -0.00144 -0.00337 -0.00480 1.22724 D49 2.25581 -0.00014 -0.00094 -0.00572 -0.00667 2.24915 D50 -0.88356 -0.00011 -0.00096 -0.00331 -0.00428 -0.88784 D51 -3.11824 0.00009 -0.00046 0.00398 0.00352 -3.11473 D52 -0.03691 0.00007 0.00061 0.00571 0.00632 -0.03059 D53 -0.02008 0.00002 0.00034 0.00112 0.00144 -0.01863 D54 3.06126 -0.00001 0.00141 0.00285 0.00425 3.06550 D55 0.06481 0.00013 -0.00022 0.00167 0.00144 0.06625 D56 -3.12103 -0.00013 0.00041 -0.00538 -0.00498 -3.12601 D57 -3.03246 0.00021 -0.00102 0.00458 0.00355 -3.02891 D58 0.06487 -0.00005 -0.00039 -0.00246 -0.00286 0.06202 D59 3.13794 0.00016 -0.00057 0.00532 0.00475 -3.14049 D60 -0.05333 0.00001 -0.00005 0.00023 0.00018 -0.05315 D61 0.05410 0.00017 -0.00157 0.00362 0.00204 0.05615 D62 -3.13717 0.00003 -0.00106 -0.00146 -0.00253 -3.13970 D63 -3.11079 -0.00013 0.00042 -0.00502 -0.00460 -3.11539 D64 0.09133 -0.00008 -0.00026 -0.00442 -0.00468 0.08665 D65 0.08122 0.00001 -0.00009 0.00013 0.00004 0.08126 D66 -2.99985 0.00006 -0.00077 0.00073 -0.00004 -2.99988 D67 -0.03588 -0.00005 0.00003 -0.00156 -0.00153 -0.03741 D68 3.04261 -0.00010 0.00073 -0.00221 -0.00147 3.04114 D69 3.05979 -0.00021 0.00089 -0.00442 -0.00355 3.05624 D70 -0.03674 0.00006 0.00023 0.00279 0.00301 -0.03373 D71 0.04994 0.00020 -0.00030 0.00796 0.00766 0.05760 D72 3.13938 0.00015 -0.00042 0.00661 0.00619 -3.13762 D73 -3.09382 0.00017 -0.00029 0.00560 0.00531 -3.08851 D74 -0.00439 0.00012 -0.00041 0.00425 0.00384 -0.00055 D75 0.00284 0.00026 -0.00050 0.01619 0.01568 0.01852 D76 3.13316 0.00015 -0.00015 0.00916 0.00901 -3.14101 D77 -3.12145 0.00006 -0.00044 0.00269 0.00225 -3.11920 D78 0.00887 -0.00005 -0.00009 -0.00434 -0.00442 0.00444 D79 -3.00742 -0.00008 0.00000 -0.00556 -0.00556 -3.01298 D80 0.13304 -0.00008 -0.00002 -0.00574 -0.00576 0.12727 D81 0.14606 0.00005 -0.00036 0.00186 0.00150 0.14756 D82 -2.99666 0.00004 -0.00039 0.00168 0.00129 -2.99537 D83 -3.13952 -0.00000 -0.00013 -0.00054 -0.00067 -3.14019 D84 0.01198 0.00000 -0.00027 -0.00069 -0.00096 0.01102 D85 0.00320 -0.00000 -0.00011 -0.00036 -0.00047 0.00273 D86 -3.12849 0.00000 -0.00025 -0.00051 -0.00076 -3.12925 D87 3.13892 -0.00001 0.00016 0.00013 0.00029 3.13920 D88 -0.00093 0.00000 0.00018 0.00050 0.00068 -0.00025 D89 -0.00378 -0.00001 0.00014 -0.00005 0.00009 -0.00369 D90 3.13956 -0.00000 0.00016 0.00032 0.00048 3.14003 D91 -0.00069 0.00001 -0.00001 0.00044 0.00043 -0.00026 D92 -3.13899 0.00001 -0.00002 0.00022 0.00020 -3.13879 D93 3.13121 0.00000 0.00013 0.00058 0.00072 3.13192 D94 -0.00709 0.00000 0.00012 0.00036 0.00049 -0.00661 D95 -0.00129 -0.00001 0.00009 -0.00010 -0.00001 -0.00131 D96 3.14129 0.00000 0.00003 0.00017 0.00021 3.14150 D97 3.13702 -0.00000 0.00010 0.00012 0.00022 3.13724 D98 -0.00359 0.00001 0.00004 0.00039 0.00044 -0.00315 D99 0.00072 -0.00000 -0.00005 -0.00031 -0.00036 0.00035 D100 -3.14150 0.00001 -0.00010 0.00003 -0.00007 -3.14156 D101 3.14132 -0.00001 -0.00000 -0.00058 -0.00058 3.14073 D102 -0.00089 -0.00000 -0.00004 -0.00024 -0.00029 -0.00118 D103 0.00185 0.00001 -0.00006 0.00038 0.00032 0.00217 D104 -3.14150 0.00000 -0.00008 0.00001 -0.00007 -3.14157 D105 -3.13912 0.00000 -0.00002 0.00004 0.00003 -3.13909 D106 0.00071 -0.00000 -0.00004 -0.00033 -0.00037 0.00035 Item Value Threshold Converged? Maximum Force 0.001933 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.067065 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-7.033823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.113236 5.327241 7.720824 2 9 0 -0.373139 7.461107 1.404604 3 9 0 2.934165 10.185901 4.794042 4 8 0 2.670330 5.917512 5.013054 5 1 0 1.728914 5.732371 4.910019 6 7 0 5.284146 6.050749 1.658468 7 7 0 4.970408 8.117201 2.526644 8 7 0 4.770767 7.163446 3.478003 9 7 0 1.866049 7.712969 8.751596 10 7 0 -0.024368 9.156741 15.989893 11 6 0 5.272143 7.400291 1.459916 12 6 0 4.961699 5.940355 2.934118 13 6 0 4.395435 7.523640 4.830880 14 6 0 2.875328 7.320636 5.116828 15 6 0 1.987383 8.119300 4.088793 16 6 0 1.166504 7.431585 3.186944 17 6 0 0.418098 8.152572 2.269840 18 6 0 0.403954 9.547853 2.251220 19 6 0 1.245973 10.203844 3.124607 20 6 0 2.026979 9.512605 4.001311 21 6 0 2.523689 7.829076 6.463807 22 6 0 2.164793 7.110249 7.589551 23 6 0 1.681643 5.494001 9.353740 24 6 0 1.607834 6.840450 9.738623 25 6 0 1.259031 7.322624 11.088861 26 6 0 1.134423 6.439456 12.172229 27 6 0 0.804318 6.907691 13.435302 28 6 0 0.591939 8.279232 13.636919 29 6 0 0.715769 9.171285 12.561165 30 6 0 1.047247 8.693551 11.302587 31 6 0 0.251320 8.766064 14.937547 32 1 0 5.497679 7.862287 0.511341 33 1 0 4.857648 5.027100 3.497020 34 1 0 1.130890 6.352195 3.141500 35 1 0 -0.298466 10.062757 1.602231 36 1 0 2.541574 8.903408 6.600263 37 1 0 1.498498 4.619373 9.958129 38 1 0 1.302582 5.378279 12.042364 39 1 0 0.712955 6.219499 14.265416 40 1 0 0.551907 10.229760 12.716709 41 1 0 1.143329 9.379111 10.471722 42 1 0 4.670680 8.563600 4.981228 43 1 0 4.949713 6.897034 5.531146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115482 0.000000 3 F 5.731191 5.463611 0.000000 4 O 2.826799 4.966517 4.282140 0.000000 5 H 2.865739 4.437915 4.615194 0.964965 0.000000 6 N 6.879702 5.835961 5.696817 4.254766 4.828418 7 N 6.551856 5.499357 3.683327 4.038716 4.677090 8 N 5.332509 5.554039 3.773632 2.884540 3.653973 9 N 2.610611 7.684770 4.787327 4.224599 4.324268 10 N 9.360124 14.687663 11.625797 11.757763 11.728765 11 C 7.312673 5.645880 4.933777 4.646811 5.219160 12 C 5.603767 5.754354 5.059137 3.094005 3.794514 13 C 4.287701 5.872187 3.037154 2.364069 3.213292 14 C 3.366779 4.934863 2.883990 1.421812 1.969675 15 C 4.582912 3.634577 2.380045 2.483655 2.537449 16 C 5.087301 2.355442 3.646045 2.808663 2.484476 17 C 6.369397 1.361181 4.103244 4.194432 3.813942 18 C 7.117007 2.382256 3.643490 5.093483 4.835560 19 C 6.757116 3.619743 2.374306 4.895679 4.838905 20 C 5.599954 4.088043 1.380122 3.789751 3.899328 21 C 2.829795 5.841451 2.917401 2.404218 2.728021 22 C 1.788577 6.694607 4.226871 2.883839 3.044410 23 C 1.697202 8.442771 6.661349 4.471959 4.450361 24 C 2.572303 8.588675 6.115560 4.930691 4.955595 25 C 4.006856 9.821812 7.115418 6.393867 6.397483 26 C 4.691492 10.920543 8.468327 7.340655 7.320730 27 C 6.071766 12.100841 9.484422 8.683128 8.655444 28 C 6.784451 12.297570 9.344404 9.179787 9.161769 29 C 6.337072 11.339280 8.141187 8.448747 8.449416 30 C 5.029652 10.075042 6.938928 7.063924 7.078008 31 C 8.208125 13.610047 10.587930 10.604783 10.580071 32 H 8.358084 5.951922 5.505662 5.660519 6.171588 33 H 5.046028 6.137079 5.656438 2.806342 3.504704 34 H 4.794346 2.551195 4.547526 2.462019 1.967098 35 H 8.104234 2.610214 4.544527 6.134372 5.814119 36 H 3.772016 6.129490 2.249743 3.383990 3.684131 37 H 2.425801 9.205502 7.727558 5.245200 5.174483 38 H 4.397212 10.968507 8.849489 7.181414 7.153844 39 H 6.751932 12.966173 10.505857 9.461961 9.422999 40 H 7.171563 11.682674 8.273193 9.079070 9.086049 41 H 4.992576 9.391009 6.007833 6.641646 6.676389 42 H 4.951759 6.280751 2.383775 3.317257 4.083493 43 H 3.912102 6.758645 3.927137 2.534457 3.480774 6 7 8 9 10 6 N 0.000000 7 N 2.263269 0.000000 8 N 2.193709 1.361833 0.000000 9 N 8.047287 6.967818 6.045672 0.000000 10 N 15.595424 14.397483 13.546732 7.619127 0.000000 11 C 1.364123 1.320194 2.092880 8.054057 15.564651 12 C 1.320395 2.214671 1.352116 6.824094 14.340825 13 C 3.608797 2.447941 1.449445 4.669653 12.113020 14 C 4.401735 3.425336 2.510606 3.792639 11.401889 15 C 4.588468 3.367307 3.005653 4.682046 12.114437 16 C 4.604121 3.921192 3.625924 5.615505 12.973428 17 C 5.335715 4.559684 4.624257 6.656048 13.763865 18 C 6.033023 4.793237 5.124397 6.910819 13.750911 19 C 5.975333 4.310806 4.668306 6.184818 12.970188 20 C 5.299292 3.575691 3.649763 5.082303 12.168022 21 C 5.820125 4.644427 3.795714 2.383265 9.949955 22 C 6.784589 5.875241 4.868137 1.342710 8.918873 23 C 8.514999 8.019127 6.845000 2.306599 7.769470 24 C 8.912228 8.059134 7.021669 1.342455 6.863502 25 C 10.332064 9.365748 8.383483 2.446149 5.388062 26 C 11.309751 10.515081 9.451811 3.722612 4.827110 27 C 12.629213 11.739593 10.721284 4.869583 3.502982 28 C 13.056272 11.943009 11.041339 5.080392 2.585796 29 C 12.226063 10.950099 10.147821 4.238236 3.507733 30 C 10.860237 9.630190 8.799428 2.852986 4.830501 31 C 14.458084 13.293657 12.422356 6.479378 1.155883 32 H 2.154802 2.098676 3.133347 9.006267 16.484969 33 H 2.147098 3.240845 2.138197 6.616202 14.034240 34 H 4.420383 4.270268 3.744337 5.819394 13.201565 35 H 6.874950 5.692166 6.133649 7.830713 14.418766 36 H 6.330932 4.807466 4.212514 2.549847 9.737217 37 H 9.233869 8.917170 7.692339 3.340830 7.699935 38 H 11.141381 10.559525 9.410813 4.073993 5.623216 39 H 13.411167 12.630358 11.563959 5.827716 3.484948 40 H 12.733536 11.305905 10.609183 4.876816 3.492448 41 H 10.290666 8.908604 8.184106 2.501437 5.644747 42 H 4.210878 2.512786 2.056729 4.775479 11.982737 43 H 3.978150 3.242880 2.078075 4.532773 11.799710 11 12 13 14 15 11 C 0.000000 12 C 2.097870 0.000000 13 C 3.485287 2.534788 0.000000 14 C 4.373107 3.319991 1.560033 0.000000 15 C 4.268210 3.863629 2.589251 1.575807 0.000000 16 C 4.454197 4.085485 3.624499 2.580085 1.400044 17 C 4.978318 5.097006 4.772179 3.851680 2.402572 18 C 5.379353 5.852643 5.165657 4.390888 2.815082 19 C 5.180844 5.658643 4.473698 3.864794 2.413435 20 C 4.631592 4.744728 3.202148 2.601692 1.396610 21 C 5.725100 4.687202 2.502634 1.482064 2.452049 22 C 6.878384 5.555573 3.571683 2.581372 3.647597 23 C 8.879081 7.222849 5.651580 4.765805 5.891123 24 C 9.070698 7.639363 5.685368 4.816442 5.805178 25 C 10.432050 9.062023 7.002840 6.186890 7.082806 26 C 11.523783 10.011985 8.105866 7.320240 8.300081 27 C 12.791167 11.335537 9.344067 8.582343 9.498676 28 C 13.075023 11.794706 9.622049 8.872696 9.650883 29 C 12.129909 11.006674 8.718485 7.969113 8.631614 30 C 10.788903 9.640244 7.379841 6.594725 7.297427 31 C 14.447163 13.200553 10.993726 10.267483 11.005801 32 H 1.078936 3.138622 4.470799 5.327347 5.018606 33 H 3.154938 1.077832 2.868020 3.437103 4.260319 34 H 4.590882 3.858460 3.857919 2.807643 2.180276 35 H 6.175813 6.814503 6.237308 5.472166 3.896810 36 H 6.011533 5.298802 2.910546 2.194799 2.688760 37 H 9.705334 7.942008 6.566254 5.712327 6.851101 38 H 11.481905 9.831847 8.134729 7.362698 8.440464 39 H 13.644093 12.104877 10.211362 9.464936 10.430582 40 H 12.530040 11.556139 9.180528 8.462830 8.997531 41 H 10.108188 9.122525 6.770382 5.992665 6.560589 42 H 3.756951 3.340174 1.086223 2.187838 2.862503 43 H 4.114868 2.767658 1.090977 2.157352 3.514216 16 17 18 19 20 16 C 0.000000 17 C 1.386006 0.000000 18 C 2.436320 1.395477 0.000000 19 C 2.774098 2.371439 1.379176 0.000000 20 C 2.394630 2.726936 2.387106 1.362495 0.000000 21 C 3.569002 4.703990 5.019299 4.292125 3.024049 22 C 4.525791 5.695323 6.127010 5.509110 4.320390 23 C 6.484517 7.671126 8.277198 7.821415 6.702009 24 C 6.593080 7.675927 8.052364 7.428902 6.342936 25 C 7.903210 8.897815 9.153508 8.469413 7.457823 26 C 9.039949 10.074978 10.422195 9.800129 8.775238 27 C 10.268129 11.241282 11.498454 10.833749 9.863095 28 C 10.500029 11.369114 11.457700 10.707035 9.819648 29 C 9.544932 10.345905 10.321531 9.507677 8.666422 30 C 8.214039 9.070777 9.114324 8.318644 7.412108 31 C 11.861494 12.683650 12.711309 11.941612 11.104573 32 H 5.109152 5.383189 5.640421 5.512627 5.191262 33 H 4.416135 5.566341 6.467196 6.323099 5.327922 34 H 1.080933 2.123492 3.396066 3.853405 3.395650 35 H 3.403016 2.146619 1.086143 2.173207 3.386141 36 H 3.963310 4.881133 4.888650 3.930636 2.718543 37 H 7.339462 8.529979 9.213273 8.828766 7.727010 38 H 9.091372 10.197119 10.679859 10.139806 9.070608 39 H 11.153806 12.153910 12.470539 11.843848 10.859238 40 H 9.951077 10.652215 10.488726 9.617215 8.868389 41 H 7.540649 8.324736 8.255411 7.393972 6.531836 42 H 4.096359 5.060140 5.160101 4.226826 2.974895 43 H 4.482599 5.722589 6.200700 5.517618 4.209985 21 22 23 24 25 21 C 0.000000 22 C 1.383047 0.000000 23 C 3.809636 2.440912 0.000000 24 C 3.541270 2.236405 1.402322 0.000000 25 C 4.821512 3.620868 2.555995 1.475567 0.000000 26 C 6.037150 4.744741 3.022783 2.511444 1.403281 27 C 7.239263 6.005391 4.407649 3.783595 2.425843 28 C 7.442301 6.356969 5.224040 4.277715 2.802269 29 C 6.499837 5.573553 4.974224 3.767667 2.424945 30 C 5.132348 4.188364 3.799682 2.488820 1.403557 31 C 8.823031 7.771496 6.628056 5.707620 4.232184 32 H 6.654139 7.859691 9.917607 10.065674 11.407950 33 H 4.701091 5.323513 6.678785 7.266852 8.709508 34 H 3.893429 4.629121 6.295376 6.632338 8.007416 35 H 6.048869 7.115684 9.213048 8.956457 9.996514 36 H 1.083112 2.082325 4.466002 3.870010 4.928622 37 H 4.854224 3.501224 1.078796 2.234573 2.939977 38 H 6.214323 4.854963 2.717679 2.745604 2.165996 39 H 8.169125 6.889734 5.058583 4.655989 3.406696 40 H 6.982120 6.214540 5.917202 4.633725 3.406076 41 H 4.513468 3.807629 4.078449 2.682909 2.150206 42 H 2.710560 3.898082 6.121735 5.914650 7.105107 43 H 2.761186 3.469621 5.221207 5.373474 6.685092 26 27 28 29 30 26 C 0.000000 27 C 1.386927 0.000000 28 C 2.413375 1.402455 0.000000 29 C 2.790955 2.428129 1.402975 0.000000 30 C 2.417607 2.792272 2.414140 1.386408 0.000000 31 C 3.720210 2.452774 1.429916 2.455016 3.721786 32 H 12.531511 13.782875 14.018592 13.029904 11.702493 33 H 9.545491 10.896584 11.471277 10.792968 9.428091 34 H 9.031151 10.313951 10.684464 9.841224 8.490718 35 H 11.265272 12.296022 12.198668 11.041813 9.888508 36 H 6.252835 7.329305 7.328384 6.240007 4.938513 37 H 2.889202 4.220073 5.267818 5.301732 4.313945 38 H 1.082238 2.127826 3.385727 3.873034 3.406390 39 H 2.146496 1.082148 2.156885 3.408448 3.874408 40 H 3.873266 3.408259 2.157070 1.082319 2.145936 41 H 3.396082 3.873713 3.395915 2.142842 1.081462 42 H 8.290211 9.442571 9.572773 8.571234 7.287368 43 H 7.672666 8.925250 9.306139 8.515848 7.194876 31 32 33 34 35 31 C 0.000000 32 H 15.377142 0.000000 33 H 12.887349 4.166799 0.000000 34 H 12.072578 5.316668 3.971272 0.000000 35 H 13.409487 6.295031 7.452086 4.263881 0.000000 36 H 8.647221 6.848172 5.479059 4.523468 5.864319 37 H 6.598871 10.758799 7.293563 7.043028 10.133141 38 H 4.578681 12.519330 9.262004 8.955634 11.554396 39 H 2.673923 14.654928 11.599941 11.132555 13.272146 40 H 2.676728 13.380456 11.428463 10.346757 11.148213 41 H 4.595116 10.975897 9.021233 7.930608 9.011883 42 H 10.894953 4.599528 3.839878 4.561252 6.193344 43 H 10.679351 5.141053 2.764561 4.537694 7.280217 36 37 38 39 40 36 H 0.000000 37 H 5.542223 0.000000 38 H 6.601371 2.226737 0.000000 39 H 8.324770 4.661566 2.448932 0.000000 40 H 6.567260 6.323151 4.955312 4.301932 0.000000 41 H 4.143619 4.800524 4.301039 4.955853 2.472519 42 H 2.696263 7.098535 8.446892 10.361203 8.920653 43 H 3.311749 6.057788 7.616045 9.731220 9.059806 41 42 43 41 H 0.000000 42 H 6.576685 0.000000 43 H 6.712567 1.776995 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3080545 0.0578892 0.0547113 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7573616946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.019698 -0.009430 0.006515 Rot= 1.000000 0.000151 -0.000061 -0.000663 Ang= 0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2871 1263. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2694 593. Error on total polarization charges = 0.01339 SCF Done: E(RB3LYP) = -1755.11451018 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0033 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 -0.000738045 0.000000276 -0.000513328 2 9 0.000019886 0.000171154 0.000075423 3 9 0.000432318 0.000364455 0.000415970 4 8 0.000103924 0.000448558 0.000243649 5 1 -0.000168072 -0.000172931 -0.000086517 6 7 -0.000278679 0.000462166 0.000228527 7 7 -0.000106466 -0.000484607 -0.000198540 8 7 -0.000158779 0.000166923 0.000718784 9 7 -0.000366599 -0.000283130 0.000438548 10 7 0.000059890 -0.000009939 -0.000201640 11 6 0.000316124 -0.000003411 -0.000448361 12 6 0.000245181 0.000054100 -0.000079551 13 6 -0.000146676 -0.000174679 -0.000310664 14 6 0.000380689 0.000218934 -0.000401709 15 6 0.000305335 0.000085247 0.000588984 16 6 -0.000164443 0.000021828 0.000106636 17 6 -0.000032867 0.000230944 -0.000063522 18 6 0.000151704 -0.000589691 -0.000011105 19 6 0.000013616 0.000076275 0.000068557 20 6 -0.000576002 -0.000488079 -0.000684927 21 6 -0.000062075 -0.000037143 0.000372092 22 6 0.000591283 0.000069305 -0.000184635 23 6 0.000866686 -0.000014216 0.000314098 24 6 -0.000554490 0.000397974 -0.000278110 25 6 0.000002152 -0.000158891 -0.000087927 26 6 -0.000064967 0.000454858 -0.000013953 27 6 0.000025966 0.000267654 -0.000335989 28 6 -0.000028188 0.000141949 0.000141036 29 6 0.000068920 -0.000484904 -0.000007430 30 6 0.000034591 -0.000165362 0.000061127 31 6 -0.000109934 -0.000012344 0.000372508 32 1 0.000051863 0.000090808 -0.000220119 33 1 -0.000058622 -0.000192051 0.000048955 34 1 -0.000009983 -0.000183380 -0.000248707 35 1 -0.000136736 0.000120774 -0.000078506 36 1 0.000062947 -0.000031290 -0.000033780 37 1 -0.000012819 -0.000101819 0.000150344 38 1 0.000076724 -0.000270070 -0.000035667 39 1 -0.000032721 -0.000101280 0.000219933 40 1 -0.000041427 0.000201193 0.000087222 41 1 0.000048793 0.000050699 -0.000200542 42 1 0.000001731 -0.000059221 -0.000049546 43 1 -0.000011731 -0.000077639 0.000122381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866686 RMS 0.000271646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700531 RMS 0.000153901 Search for a local minimum. Step number 5 out of a maximum of 236 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= -5.05D-05 DEPred=-7.03D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 2.1213D-01 1.5696D-01 Trust test= 7.17D-01 RLast= 5.23D-02 DXMaxT set to 1.57D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00230 0.00824 0.00973 0.01073 0.01089 Eigenvalues --- 0.01363 0.01450 0.01507 0.01612 0.01677 Eigenvalues --- 0.01690 0.01752 0.01757 0.01775 0.01971 Eigenvalues --- 0.02025 0.02052 0.02056 0.02115 0.02121 Eigenvalues --- 0.02153 0.02156 0.02158 0.02169 0.02182 Eigenvalues --- 0.02189 0.02192 0.02218 0.02226 0.02273 Eigenvalues --- 0.02280 0.02381 0.02441 0.02476 0.02487 Eigenvalues --- 0.02659 0.03295 0.04301 0.05431 0.06147 Eigenvalues --- 0.06933 0.07468 0.09502 0.12867 0.14006 Eigenvalues --- 0.15972 0.15986 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16038 Eigenvalues --- 0.16196 0.17207 0.20463 0.21995 0.22035 Eigenvalues --- 0.22078 0.22960 0.23482 0.23641 0.23670 Eigenvalues --- 0.23738 0.23992 0.24746 0.24954 0.24969 Eigenvalues --- 0.24987 0.24994 0.24997 0.25000 0.25078 Eigenvalues --- 0.25491 0.26454 0.26905 0.27792 0.30540 Eigenvalues --- 0.33676 0.34479 0.34584 0.35098 0.35153 Eigenvalues --- 0.35272 0.35496 0.35529 0.35545 0.35675 Eigenvalues --- 0.35714 0.35811 0.36024 0.36078 0.36144 Eigenvalues --- 0.38562 0.40553 0.41010 0.41445 0.42177 Eigenvalues --- 0.42608 0.42974 0.43906 0.45068 0.45161 Eigenvalues --- 0.45413 0.46071 0.46417 0.46626 0.47401 Eigenvalues --- 0.47911 0.48270 0.49864 0.50840 0.52005 Eigenvalues --- 0.52733 0.53356 0.53961 0.54210 0.55005 Eigenvalues --- 0.59075 0.62810 1.30720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.41771244D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63145 0.60441 -0.09005 -0.05291 -0.09290 Iteration 1 RMS(Cart)= 0.00571680 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37992 0.00002 0.00083 -0.00130 -0.00048 3.37944 R2 3.20725 0.00029 0.00110 -0.00096 0.00015 3.20739 R3 2.57226 -0.00015 -0.00101 0.00136 0.00036 2.57262 R4 2.60805 0.00070 -0.00175 0.00404 0.00229 2.61034 R5 1.82352 0.00021 -0.00006 0.00050 0.00044 1.82396 R6 2.68684 -0.00027 0.00100 -0.00227 -0.00128 2.68556 R7 2.57782 -0.00024 0.00012 -0.00064 -0.00052 2.57730 R8 2.49518 0.00013 0.00032 -0.00067 -0.00035 2.49483 R9 2.57349 0.00028 0.00095 -0.00137 -0.00042 2.57308 R10 2.49480 0.00008 -0.00016 0.00037 0.00021 2.49502 R11 2.55513 0.00005 -0.00007 0.00037 0.00030 2.55543 R12 2.73905 -0.00007 -0.00021 0.00005 -0.00016 2.73890 R13 2.53735 0.00025 -0.00072 0.00159 0.00087 2.53822 R14 2.53687 -0.00030 0.00055 -0.00132 -0.00077 2.53610 R15 2.18430 -0.00020 -0.00000 -0.00014 -0.00014 2.18416 R16 2.03889 0.00024 0.00014 0.00031 0.00045 2.03934 R17 2.03681 0.00019 0.00003 0.00042 0.00046 2.03727 R18 2.94803 -0.00013 -0.00008 -0.00043 -0.00050 2.94753 R19 2.05266 -0.00006 0.00016 -0.00039 -0.00023 2.05243 R20 2.06165 0.00012 0.00006 0.00022 0.00028 2.06193 R21 2.97784 -0.00021 0.00038 -0.00158 -0.00120 2.97664 R22 2.80070 0.00025 -0.00015 0.00088 0.00073 2.80142 R23 2.64570 0.00036 -0.00025 0.00112 0.00088 2.64658 R24 2.63921 -0.00007 0.00046 -0.00111 -0.00065 2.63856 R25 2.61917 0.00005 0.00016 -0.00015 0.00001 2.61918 R26 2.04267 0.00019 0.00002 0.00047 0.00049 2.04316 R27 2.63707 -0.00044 0.00082 -0.00225 -0.00144 2.63563 R28 2.60626 -0.00000 -0.00132 0.00213 0.00082 2.60708 R29 2.05251 0.00019 -0.00008 0.00065 0.00056 2.05308 R30 2.57474 -0.00005 -0.00061 0.00094 0.00033 2.57507 R31 2.61358 -0.00001 0.00022 -0.00032 -0.00010 2.61348 R32 2.04678 -0.00003 -0.00005 0.00002 -0.00003 2.04676 R33 2.65000 0.00011 -0.00087 0.00160 0.00072 2.65073 R34 2.03863 0.00017 -0.00003 0.00049 0.00046 2.03909 R35 2.78842 -0.00004 -0.00006 0.00003 -0.00003 2.78838 R36 2.65182 -0.00011 -0.00003 -0.00015 -0.00018 2.65164 R37 2.65234 -0.00014 0.00025 -0.00076 -0.00050 2.65183 R38 2.62091 0.00010 -0.00025 0.00065 0.00040 2.62131 R39 2.04513 0.00028 0.00004 0.00067 0.00071 2.04584 R40 2.65026 -0.00010 0.00019 -0.00054 -0.00035 2.64990 R41 2.04496 0.00024 -0.00002 0.00067 0.00064 2.04561 R42 2.65124 -0.00008 0.00004 -0.00023 -0.00019 2.65105 R43 2.70215 0.00016 -0.00021 0.00074 0.00052 2.70267 R44 2.61993 0.00017 -0.00022 0.00072 0.00051 2.62044 R45 2.04529 0.00022 0.00001 0.00055 0.00056 2.04585 R46 2.04367 0.00019 -0.00010 0.00069 0.00059 2.04426 A1 1.55079 -0.00000 -0.00063 0.00123 0.00056 1.55135 A2 1.91537 0.00026 -0.00069 0.00261 0.00192 1.91729 A3 1.79382 0.00042 0.00204 -0.00275 -0.00071 1.79311 A4 1.79021 0.00049 0.00208 -0.00246 -0.00038 1.78983 A5 1.90902 -0.00039 -0.00099 0.00074 -0.00025 1.90877 A6 2.11293 0.00022 0.00050 -0.00051 -0.00001 2.11292 A7 2.26114 0.00017 0.00048 -0.00022 0.00026 2.26140 A8 1.96856 0.00016 -0.00046 0.00136 0.00088 1.96944 A9 2.00604 -0.00049 -0.00251 0.00329 0.00078 2.00682 A10 2.15286 0.00023 0.00123 -0.00166 -0.00043 2.15242 A11 2.12426 0.00026 0.00129 -0.00162 -0.00033 2.12393 A12 1.92567 -0.00003 -0.00062 0.00120 0.00058 1.92625 A13 2.21301 -0.00003 0.00076 -0.00175 -0.00100 2.21202 A14 2.14450 0.00006 -0.00014 0.00056 0.00042 2.14492 A15 1.97259 0.00014 0.00055 -0.00044 0.00011 1.97270 A16 1.87706 -0.00008 0.00007 -0.00070 -0.00063 1.87642 A17 1.90161 0.00002 0.00035 -0.00005 0.00030 1.90192 A18 1.92423 -0.00001 -0.00005 -0.00017 -0.00022 1.92402 A19 1.87828 -0.00010 -0.00026 0.00014 -0.00012 1.87816 A20 1.90955 0.00003 -0.00070 0.00130 0.00060 1.91014 A21 1.82919 -0.00007 -0.00031 0.00007 -0.00024 1.82895 A22 1.95121 -0.00000 0.00024 -0.00144 -0.00120 1.95001 A23 1.95054 -0.00018 -0.00050 -0.00100 -0.00150 1.94904 A24 1.94285 0.00003 -0.00052 0.00155 0.00102 1.94387 A25 1.93172 0.00023 0.00020 0.00171 0.00191 1.93363 A26 1.86017 -0.00001 0.00085 -0.00079 0.00006 1.86023 A27 2.09632 -0.00005 -0.00030 0.00055 0.00024 2.09656 A28 2.13001 0.00025 -0.00013 0.00055 0.00041 2.13042 A29 2.05592 -0.00020 0.00049 -0.00125 -0.00076 2.05516 A30 2.07980 -0.00002 0.00058 -0.00097 -0.00040 2.07940 A31 2.13756 0.00020 -0.00049 0.00179 0.00129 2.13886 A32 2.06444 -0.00018 -0.00010 -0.00091 -0.00101 2.06343 A33 2.06035 0.00010 0.00025 0.00001 0.00025 2.06060 A34 2.08696 -0.00018 0.00035 -0.00120 -0.00085 2.08610 A35 2.13462 0.00008 -0.00051 0.00101 0.00050 2.13512 A36 2.04984 0.00004 -0.00133 0.00223 0.00090 2.05074 A37 2.08120 0.00001 0.00080 -0.00120 -0.00040 2.08079 A38 2.15045 -0.00006 0.00055 -0.00113 -0.00058 2.14987 A39 2.11313 -0.00001 0.00304 -0.00504 -0.00199 2.11113 A40 2.05936 -0.00002 0.00150 -0.00280 -0.00131 2.05805 A41 2.09310 -0.00008 0.00093 -0.00144 -0.00052 2.09258 A42 2.12962 0.00010 -0.00231 0.00406 0.00176 2.13137 A43 2.24341 -0.00028 -0.00027 -0.00060 -0.00088 2.24254 A44 2.03853 0.00009 0.00069 -0.00093 -0.00024 2.03829 A45 2.00123 0.00019 -0.00041 0.00152 0.00111 2.00234 A46 1.95795 -0.00011 0.00056 -0.00140 -0.00087 1.95708 A47 2.19610 -0.00014 -0.00023 0.00004 -0.00018 2.19592 A48 2.12807 0.00026 -0.00031 0.00163 0.00132 2.12939 A49 1.95173 -0.00004 0.00009 -0.00028 -0.00023 1.95150 A50 2.09732 0.00008 -0.00023 0.00074 0.00050 2.09782 A51 2.23412 -0.00004 0.00009 -0.00049 -0.00040 2.23372 A52 1.99558 -0.00000 0.00044 -0.00076 -0.00034 1.99524 A53 2.10119 -0.00008 -0.00035 0.00028 -0.00006 2.10113 A54 2.18627 0.00008 -0.00005 0.00052 0.00048 2.18675 A55 2.11974 0.00025 -0.00036 0.00167 0.00131 2.12105 A56 2.08769 -0.00011 0.00037 -0.00110 -0.00073 2.08696 A57 2.07575 -0.00014 -0.00001 -0.00057 -0.00058 2.07517 A58 2.10801 0.00008 0.00000 0.00033 0.00033 2.10834 A59 2.10676 -0.00005 -0.00003 -0.00017 -0.00020 2.10656 A60 2.06838 -0.00003 0.00003 -0.00016 -0.00013 2.06824 A61 2.09108 0.00013 0.00004 0.00043 0.00047 2.09155 A62 2.09901 0.00000 -0.00017 0.00046 0.00029 2.09930 A63 2.09309 -0.00013 0.00013 -0.00089 -0.00076 2.09233 A64 2.09234 -0.00025 -0.00003 -0.00097 -0.00100 2.09134 A65 2.09416 0.00009 -0.00001 0.00039 0.00038 2.09454 A66 2.09669 0.00017 0.00004 0.00058 0.00062 2.09731 A67 2.09217 0.00016 -0.00001 0.00070 0.00070 2.09287 A68 2.09239 -0.00014 0.00012 -0.00090 -0.00079 2.09161 A69 2.09862 -0.00002 -0.00011 0.00020 0.00009 2.09871 A70 2.10701 0.00002 0.00001 0.00008 0.00009 2.10710 A71 2.08150 -0.00011 0.00003 -0.00068 -0.00065 2.08085 A72 2.09468 0.00008 -0.00004 0.00060 0.00056 2.09524 A73 3.13900 0.00013 0.00075 0.00480 0.00555 3.14455 A74 3.14108 0.00002 0.00019 0.00072 0.00091 3.14199 D1 0.00299 -0.00045 -0.00629 -0.01071 -0.01700 -0.01401 D2 3.09544 -0.00024 -0.00586 -0.00432 -0.01018 3.08526 D3 -0.01162 0.00048 0.00668 0.01120 0.01789 0.00627 D4 3.12645 0.00012 0.00213 0.00250 0.00463 3.13108 D5 -2.84300 0.00008 -0.00035 0.00353 0.00318 -2.83981 D6 -0.73625 0.00008 -0.00104 0.00465 0.00361 -0.73264 D7 1.34722 -0.00006 -0.00013 0.00197 0.00184 1.34905 D8 0.00459 -0.00011 -0.00095 -0.00167 -0.00261 0.00197 D9 3.13784 -0.00001 -0.00040 0.00053 0.00012 3.13796 D10 -0.00445 0.00008 0.00066 0.00116 0.00182 -0.00263 D11 3.13922 -0.00000 0.00052 -0.00130 -0.00078 3.13844 D12 -0.00023 -0.00003 -0.00035 -0.00062 -0.00097 -0.00119 D13 -3.12865 -0.00003 -0.00001 -0.00075 -0.00076 -3.12941 D14 -0.00275 0.00009 0.00081 0.00143 0.00225 -0.00050 D15 -3.13615 -0.00001 0.00028 -0.00072 -0.00044 -3.13658 D16 0.00314 -0.00003 -0.00022 -0.00037 -0.00059 0.00254 D17 -3.14044 0.00004 -0.00009 0.00198 0.00189 -3.13855 D18 3.13009 -0.00004 -0.00059 -0.00023 -0.00082 3.12927 D19 -0.01348 0.00004 -0.00046 0.00212 0.00166 -0.01182 D20 1.77549 -0.00001 0.00080 -0.00344 -0.00264 1.77285 D21 -0.35248 -0.00003 0.00046 -0.00245 -0.00200 -0.35448 D22 -2.42064 -0.00003 0.00106 -0.00358 -0.00251 -2.42315 D23 -1.34999 -0.00000 0.00122 -0.00360 -0.00239 -1.35238 D24 2.80523 -0.00002 0.00088 -0.00262 -0.00174 2.80348 D25 0.73707 -0.00002 0.00148 -0.00374 -0.00226 0.73481 D26 0.00692 0.00029 0.00412 0.00720 0.01131 0.01823 D27 -3.08772 0.00010 0.00370 0.00115 0.00484 -3.08289 D28 -0.01624 0.00008 0.00106 0.00146 0.00252 -0.01372 D29 -3.14085 -0.00006 -0.00141 -0.00125 -0.00266 3.13967 D30 1.13458 0.00005 0.00045 -0.00038 0.00006 1.13464 D31 -0.97770 0.00008 0.00063 0.00047 0.00111 -0.97659 D32 -3.04312 -0.00008 -0.00022 -0.00063 -0.00085 -3.04397 D33 -3.04735 0.00003 0.00088 -0.00170 -0.00083 -3.04818 D34 1.12356 0.00006 0.00106 -0.00085 0.00022 1.12377 D35 -0.94187 -0.00010 0.00021 -0.00195 -0.00174 -0.94361 D36 -0.96586 0.00001 -0.00016 -0.00014 -0.00030 -0.96616 D37 -3.07813 0.00003 0.00003 0.00071 0.00074 -3.07739 D38 1.13963 -0.00012 -0.00082 -0.00039 -0.00122 1.13841 D39 -0.03998 -0.00007 0.00129 -0.00439 -0.00311 -0.04309 D40 -3.13409 -0.00005 0.00020 -0.00050 -0.00031 -3.13440 D41 1.99922 -0.00013 0.00071 -0.00423 -0.00352 1.99570 D42 -1.09489 -0.00012 -0.00037 -0.00034 -0.00072 -1.09560 D43 -2.17600 0.00016 0.00118 -0.00175 -0.00057 -2.17657 D44 1.01308 0.00017 0.00010 0.00214 0.00223 1.01531 D45 0.11271 -0.00007 0.00153 -0.00808 -0.00655 0.10616 D46 -3.02428 -0.00003 0.00064 -0.00440 -0.00376 -3.02804 D47 -1.91896 -0.00002 0.00209 -0.00863 -0.00653 -1.92549 D48 1.22724 0.00002 0.00119 -0.00494 -0.00374 1.22350 D49 2.24915 -0.00019 0.00210 -0.01100 -0.00891 2.24024 D50 -0.88784 -0.00015 0.00121 -0.00731 -0.00611 -0.89396 D51 -3.11473 -0.00000 -0.00147 0.00355 0.00208 -3.11265 D52 -0.03059 -0.00007 -0.00205 0.00173 -0.00032 -0.03092 D53 -0.01863 -0.00001 -0.00043 -0.00013 -0.00057 -0.01921 D54 3.06550 -0.00007 -0.00102 -0.00195 -0.00298 3.06252 D55 0.06625 -0.00004 -0.00056 -0.00010 -0.00066 0.06559 D56 -3.12601 -0.00000 0.00198 -0.00426 -0.00229 -3.12829 D57 -3.02891 -0.00002 -0.00161 0.00366 0.00205 -3.02686 D58 0.06202 0.00001 0.00094 -0.00050 0.00043 0.06245 D59 -3.14049 0.00002 -0.00197 0.00458 0.00261 -3.13788 D60 -0.05315 0.00001 -0.00007 0.00053 0.00046 -0.05269 D61 0.05615 0.00007 -0.00139 0.00623 0.00484 0.06098 D62 -3.13970 0.00006 0.00052 0.00218 0.00269 -3.13702 D63 -3.11539 -0.00001 0.00189 -0.00410 -0.00221 -3.11761 D64 0.08665 0.00002 0.00162 -0.00228 -0.00066 0.08599 D65 0.08126 -0.00001 -0.00004 -0.00003 -0.00007 0.08119 D66 -2.99988 0.00002 -0.00031 0.00180 0.00149 -2.99839 D67 -0.03741 0.00002 0.00055 -0.00067 -0.00011 -0.03752 D68 3.04114 -0.00002 0.00084 -0.00256 -0.00173 3.03941 D69 3.05624 0.00001 0.00159 -0.00336 -0.00177 3.05447 D70 -0.03373 -0.00003 -0.00102 0.00092 -0.00010 -0.03383 D71 0.05760 -0.00010 -0.00296 0.00241 -0.00055 0.05705 D72 -3.13762 0.00012 -0.00246 0.00930 0.00684 -3.13079 D73 -3.08851 -0.00014 -0.00208 -0.00122 -0.00330 -3.09181 D74 -0.00055 0.00008 -0.00158 0.00567 0.00409 0.00354 D75 0.01852 -0.00043 -0.00601 -0.00990 -0.01591 0.00262 D76 -3.14101 -0.00029 -0.00340 -0.00703 -0.01043 3.13174 D77 -3.11920 -0.00004 -0.00101 -0.00037 -0.00137 -3.12057 D78 0.00444 0.00010 0.00160 0.00250 0.00411 0.00855 D79 -3.01298 0.00007 0.00206 -0.00002 0.00204 -3.01094 D80 0.12727 0.00006 0.00212 -0.00072 0.00141 0.12868 D81 0.14756 -0.00008 -0.00070 -0.00304 -0.00374 0.14382 D82 -2.99537 -0.00009 -0.00064 -0.00374 -0.00438 -2.99974 D83 -3.14019 0.00000 0.00020 -0.00022 -0.00002 -3.14022 D84 0.01102 0.00001 0.00025 -0.00000 0.00024 0.01126 D85 0.00273 0.00002 0.00013 0.00048 0.00061 0.00334 D86 -3.12925 0.00002 0.00018 0.00069 0.00087 -3.12837 D87 3.13920 0.00000 -0.00004 0.00004 -0.00000 3.13920 D88 -0.00025 -0.00000 -0.00018 0.00027 0.00009 -0.00016 D89 -0.00369 -0.00001 0.00002 -0.00064 -0.00062 -0.00432 D90 3.14003 -0.00001 -0.00011 -0.00041 -0.00053 3.13951 D91 -0.00026 -0.00001 -0.00016 -0.00002 -0.00018 -0.00044 D92 -3.13879 -0.00000 -0.00008 0.00003 -0.00006 -3.13885 D93 3.13192 -0.00001 -0.00021 -0.00023 -0.00044 3.13148 D94 -0.00661 -0.00001 -0.00013 -0.00018 -0.00031 -0.00692 D95 -0.00131 -0.00000 0.00004 -0.00028 -0.00024 -0.00154 D96 3.14150 -0.00000 -0.00006 0.00004 -0.00003 3.14147 D97 3.13724 -0.00001 -0.00004 -0.00032 -0.00036 3.13687 D98 -0.00315 -0.00001 -0.00014 -0.00001 -0.00015 -0.00330 D99 0.00035 0.00001 0.00011 0.00011 0.00023 0.00058 D100 -3.14156 0.00001 -0.00001 0.00030 0.00029 -3.14128 D101 3.14073 0.00001 0.00022 -0.00020 0.00002 3.14075 D102 -0.00118 0.00000 0.00009 -0.00001 0.00007 -0.00111 D103 0.00217 0.00000 -0.00014 0.00035 0.00021 0.00238 D104 -3.14157 0.00000 -0.00001 0.00012 0.00011 -3.14146 D105 -3.13909 0.00000 -0.00002 0.00017 0.00015 -3.13894 D106 0.00035 0.00000 0.00012 -0.00007 0.00005 0.00040 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.025244 0.001800 NO RMS Displacement 0.005728 0.001200 NO Predicted change in Energy=-2.700733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.102886 5.330347 7.715751 2 9 0 -0.375914 7.461778 1.413075 3 9 0 2.940682 10.187616 4.792911 4 8 0 2.673739 5.921750 5.016581 5 1 0 1.732141 5.736238 4.913699 6 7 0 5.277250 6.046618 1.653630 7 7 0 4.966210 8.114470 2.520543 8 7 0 4.770877 7.162140 3.473908 9 7 0 1.864086 7.713694 8.752460 10 7 0 -0.030791 9.161376 15.987877 11 6 0 5.265433 7.395754 1.454186 12 6 0 4.960546 5.938371 2.930710 13 6 0 4.400347 7.524064 4.827557 14 6 0 2.881065 7.323986 5.118455 15 6 0 1.990267 8.121185 4.092728 16 6 0 1.168101 7.432480 3.192088 17 6 0 0.419045 8.153154 2.275263 18 6 0 0.405409 9.547654 2.254866 19 6 0 1.248564 10.205751 3.126252 20 6 0 2.029785 9.513981 4.002619 21 6 0 2.532042 7.832481 6.466517 22 6 0 2.167419 7.113076 7.589984 23 6 0 1.688441 5.493995 9.353496 24 6 0 1.606450 6.840372 9.738372 25 6 0 1.256545 7.321169 11.088796 26 6 0 1.134359 6.438834 12.172995 27 6 0 0.803090 6.907121 13.435977 28 6 0 0.587149 8.277955 13.637323 29 6 0 0.709095 9.169021 12.560667 30 6 0 1.041780 8.691432 11.302057 31 6 0 0.245276 8.764746 14.937941 32 1 0 5.487008 7.856548 0.503822 33 1 0 4.857729 5.025215 3.494465 34 1 0 1.132968 6.352875 3.145195 35 1 0 -0.298932 10.061744 1.606814 36 1 0 2.554933 8.906567 6.604048 37 1 0 1.508332 4.618419 9.957856 38 1 0 1.305645 5.377672 12.043989 39 1 0 0.713538 6.219276 14.267018 40 1 0 0.542720 10.227456 12.715896 41 1 0 1.136518 9.376603 10.470311 42 1 0 4.677437 8.563775 4.975322 43 1 0 4.955728 6.897240 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100082 0.000000 3 F 5.730441 5.463817 0.000000 4 O 2.821550 4.965614 4.280058 0.000000 5 H 2.855468 4.435736 4.614101 0.965198 0.000000 6 N 6.880330 5.832564 5.697587 4.254797 4.826197 7 N 6.552873 5.494613 3.682981 4.036539 4.673583 8 N 5.335436 5.552141 3.773975 2.883816 3.652412 9 N 2.610007 7.677736 4.791386 4.221776 4.320165 10 N 9.362555 14.677623 11.627987 11.754956 11.725056 11 C 7.312647 5.641883 4.934171 4.645452 5.215973 12 C 5.606472 5.753415 5.060013 3.095258 3.794167 13 C 4.293295 5.871562 3.037488 2.363115 3.212953 14 C 3.365428 4.935255 2.882691 1.421136 1.970506 15 C 4.574686 3.635130 2.379850 2.481562 2.535467 16 C 5.075067 2.355786 3.646293 2.806782 2.481798 17 C 6.356294 1.361370 4.103199 4.192569 3.811437 18 C 7.105517 2.381167 3.644014 5.091127 4.832857 19 C 6.750032 3.619847 2.375152 4.894602 4.837909 20 C 5.594237 4.087134 1.381333 3.787733 3.897436 21 C 2.829388 5.842166 2.917979 2.402766 2.728612 22 C 1.788325 6.689120 4.227806 2.880628 3.040995 23 C 1.697279 8.437062 6.663116 4.467955 4.446616 24 C 2.572474 8.580587 6.118971 4.927299 4.950998 25 C 4.007131 9.813474 7.119761 6.390509 6.392967 26 C 4.694019 10.913442 8.472414 7.338346 7.317675 27 C 6.074263 12.093298 9.488600 8.680812 8.652359 28 C 6.786079 12.289258 9.349307 9.177295 9.158217 29 C 6.336504 11.329639 8.145891 8.444988 8.444332 30 C 5.028362 10.065479 6.943585 7.059860 7.072545 31 C 8.210107 13.601677 10.592989 10.602521 10.576770 32 H 8.357385 5.946127 5.505809 5.658880 6.167800 33 H 5.049902 6.136777 5.657863 2.808989 3.505578 34 H 4.782916 2.550810 4.548411 2.462099 1.966432 35 H 8.091598 2.608311 4.545565 6.132115 5.811261 36 H 3.772212 6.133798 2.251690 3.382795 3.685818 37 H 2.426391 9.200454 7.729440 5.241473 5.171376 38 H 4.401305 10.963005 8.853646 7.179984 7.152028 39 H 6.755708 12.959729 10.510309 9.460523 9.421012 40 H 7.170582 11.672473 8.278013 9.075230 9.080752 41 H 4.989354 9.380166 6.012123 6.636432 6.669555 42 H 4.959165 6.280156 2.384628 3.316143 4.083324 43 H 3.922317 6.757909 3.927575 2.533686 3.480741 6 7 8 9 10 6 N 0.000000 7 N 2.263690 0.000000 8 N 2.194132 1.361613 0.000000 9 N 8.051224 6.972846 6.051178 0.000000 10 N 15.599604 14.402608 13.551841 7.618242 0.000000 11 C 1.363849 1.320305 2.092472 8.058229 15.569059 12 C 1.320209 2.214425 1.352276 6.828807 14.345411 13 C 3.609102 2.447671 1.449361 4.676905 12.118932 14 C 4.402089 3.423717 2.510403 3.793693 11.401721 15 C 4.588821 3.365716 3.005744 4.679217 12.110378 16 C 4.601366 3.916849 3.623879 5.610812 12.967600 17 C 5.331611 4.553939 4.621396 6.650966 13.756986 18 C 6.029392 4.788059 5.121919 6.907233 13.745365 19 C 5.974723 4.308274 4.668096 6.184127 12.967223 20 C 5.299658 3.574600 3.650244 5.082271 12.166212 21 C 5.821456 4.644932 3.797032 2.384494 9.949391 22 C 6.785917 5.876669 4.870573 1.343169 8.919208 23 C 8.513100 8.018722 6.844975 2.306330 7.773060 24 C 8.914475 8.062776 7.025713 1.342047 6.864688 25 C 10.335033 9.370480 8.388227 2.445741 5.389303 26 C 11.312578 10.519537 9.456297 3.722611 4.829403 27 C 12.632587 11.744613 10.726191 4.869456 3.505599 28 C 13.060812 11.949296 11.047336 5.080437 2.585999 29 C 12.230327 10.956239 10.153563 4.237266 3.506175 30 C 10.863994 9.635819 8.804817 2.851772 4.829925 31 C 14.463122 13.300445 12.428736 6.479617 1.155809 32 H 2.154508 2.098790 3.133122 9.010327 16.489531 33 H 2.146610 3.240955 2.138788 6.620901 14.038903 34 H 4.415159 4.264639 3.741303 5.816166 13.197595 35 H 6.871480 5.687574 6.131616 7.826381 14.411715 36 H 6.332216 4.807981 4.213219 2.552624 9.736896 37 H 9.230637 8.915880 7.691313 3.340699 7.705097 38 H 11.143640 10.563419 9.414800 4.074680 5.626431 39 H 13.414725 12.635531 11.569020 5.828156 3.488744 40 H 12.738481 11.312700 10.615452 4.875842 3.488739 41 H 10.294092 8.913940 8.189144 2.499126 5.643799 42 H 4.210641 2.512211 2.056103 4.785849 11.991701 43 H 3.978666 3.243521 2.078329 4.541868 11.807711 11 12 13 14 15 11 C 0.000000 12 C 2.096914 0.000000 13 C 3.484892 2.535010 0.000000 14 C 4.372326 3.321205 1.559766 0.000000 15 C 4.267888 3.864909 2.589404 1.575171 0.000000 16 C 4.450818 4.084521 3.623611 2.580098 1.400508 17 C 4.973459 5.095106 4.770820 3.851338 2.402694 18 C 5.375091 5.850895 5.164609 4.390184 2.815018 19 C 5.179491 5.659292 4.474329 3.865036 2.414460 20 C 4.631502 4.745876 3.203101 2.601124 1.396268 21 C 5.725873 4.689053 2.504371 1.482449 2.451886 22 C 6.879362 5.557906 3.575735 2.581129 3.643963 23 C 8.877537 7.221933 5.653294 4.765164 5.888031 24 C 9.073277 7.642502 5.691169 4.816862 5.801818 25 C 10.435634 9.065657 7.009121 6.187410 7.079784 26 C 11.527113 10.015488 8.111711 7.321271 8.297807 27 C 12.795100 11.339468 9.350174 8.583293 9.496296 28 C 13.080269 11.799653 9.629164 8.873737 9.648451 29 C 12.135016 11.011267 8.725378 7.969198 8.628172 30 C 10.793451 9.644455 7.386600 6.594680 7.293780 31 C 14.452951 13.205899 11.001081 10.268665 11.003537 32 H 1.079175 3.137890 4.470577 5.326293 5.017716 33 H 3.154111 1.078074 2.868898 3.439315 4.262075 34 H 4.585235 3.855926 3.857174 2.809387 2.181674 35 H 6.171950 6.813004 6.236685 5.471684 3.896918 36 H 6.012525 5.300055 2.910806 2.194974 2.691171 37 H 9.702670 7.939826 6.567076 5.711768 6.848457 38 H 11.484621 9.834864 8.140091 7.364313 8.439083 39 H 13.648169 12.108999 10.217556 9.466507 10.428973 40 H 12.535896 11.561285 9.187791 8.462807 8.993931 41 H 10.112478 9.126347 6.776810 5.991581 6.555801 42 H 3.756117 3.339662 1.086100 2.187354 2.862821 43 H 4.114863 2.767685 1.091124 2.157136 3.514127 16 17 18 19 20 16 C 0.000000 17 C 1.386010 0.000000 18 C 2.435990 1.394716 0.000000 19 C 2.775219 2.371801 1.379607 0.000000 20 C 2.394182 2.725819 2.386288 1.362670 0.000000 21 C 3.569624 4.704699 5.020198 4.293843 3.024979 22 C 4.521298 5.690767 6.123343 5.507616 4.318851 23 C 6.480079 7.667065 8.274592 7.821298 6.701395 24 C 6.587608 7.670158 8.048275 7.427920 6.342418 25 C 7.897988 8.892242 9.149862 8.468942 7.457897 26 C 9.035771 10.070535 10.419473 9.800319 8.775726 27 C 10.263844 11.236620 11.495555 10.833735 9.863505 28 C 10.495488 11.363989 11.454496 10.706842 9.820208 29 C 9.539210 10.339519 10.317224 9.506525 8.666222 30 C 8.208076 9.064245 9.109870 8.317433 7.411783 31 C 11.857133 12.678630 12.708225 11.941486 11.105274 32 H 5.104856 5.376822 5.634593 5.510018 5.190477 33 H 4.415847 5.565282 6.466237 6.324524 5.329588 34 H 1.081194 2.123081 3.395386 3.854656 3.395887 35 H 3.402692 2.145934 1.086442 2.173517 3.385683 36 H 3.967078 4.885492 4.893550 3.935676 2.722530 37 H 7.335551 8.526613 9.211398 8.829302 7.726791 38 H 9.088306 10.193987 10.678301 10.140988 9.071773 39 H 11.150452 12.150259 12.468554 11.844615 10.860271 40 H 9.945145 10.645414 10.483994 9.615610 8.868011 41 H 7.533468 8.316875 8.249686 7.391566 6.530532 42 H 4.095753 5.058936 5.159373 4.227566 2.976425 43 H 4.481554 5.721231 6.199746 5.518407 4.210957 21 22 23 24 25 21 C 0.000000 22 C 1.382994 0.000000 23 C 3.809834 2.441479 0.000000 24 C 3.542039 2.237102 1.402705 0.000000 25 C 4.822219 3.621420 2.556632 1.475549 0.000000 26 C 6.038184 4.746136 3.024781 2.512268 1.403186 27 C 7.240092 6.006617 4.409923 3.784458 2.426172 28 C 7.443219 6.358027 5.226323 4.278719 2.803305 29 C 6.499857 5.573267 4.975026 3.767387 2.425008 30 C 5.132360 4.187810 3.799824 2.488049 1.403291 31 C 8.824027 7.772717 6.630729 5.708899 4.233497 32 H 6.654783 7.860414 9.916022 10.068181 11.411622 33 H 4.703473 5.326369 6.677753 7.269937 8.712852 34 H 3.895872 4.626461 6.291997 6.628108 8.003353 35 H 6.049854 7.111670 9.210052 8.951533 9.991908 36 H 1.083097 2.082990 4.467205 3.872050 4.930747 37 H 4.854650 3.502075 1.079038 2.234922 2.940626 38 H 6.215974 4.857206 2.720077 2.746970 2.166099 39 H 8.170509 6.891693 5.061538 4.657434 3.407363 40 H 6.981980 6.214015 5.918113 4.633521 3.406392 41 H 4.512446 3.805600 4.077565 2.681238 2.149822 42 H 2.713148 3.903995 6.125851 5.923489 7.114853 43 H 2.762546 3.475232 5.223646 5.381144 6.693091 26 27 28 29 30 26 C 0.000000 27 C 1.387139 0.000000 28 C 2.413723 1.402268 0.000000 29 C 2.790172 2.427178 1.402875 0.000000 30 C 2.416879 2.791837 2.414771 1.386676 0.000000 31 C 3.720922 2.453126 1.430193 2.455606 3.722829 32 H 12.534954 13.786991 14.024088 13.035281 11.707218 33 H 9.548753 10.900244 11.475876 10.797143 9.431919 34 H 9.028210 10.310974 10.681226 9.836740 8.485962 35 H 11.261615 12.292078 12.194268 11.036302 9.882964 36 H 6.254671 7.330892 7.330367 6.241579 4.940364 37 H 2.891472 4.222896 5.270604 5.302961 4.314393 38 H 1.082611 2.128240 3.386235 3.872616 3.406038 39 H 2.147144 1.082488 2.156536 3.407734 3.874312 40 H 3.872781 3.407482 2.156747 1.082618 2.146479 41 H 3.395529 3.873588 3.396880 2.143681 1.081774 42 H 8.299112 9.451864 9.583444 8.582046 7.298072 43 H 7.680006 8.932900 9.314961 8.524530 7.203444 31 32 33 34 35 31 C 0.000000 32 H 15.383250 0.000000 33 H 12.892322 4.166100 0.000000 34 H 12.069548 5.309948 3.969699 0.000000 35 H 13.405123 6.289403 7.451242 4.262941 0.000000 36 H 8.649185 6.849260 5.480627 4.528465 5.869525 37 H 6.602166 10.756119 7.291047 7.039999 10.130937 38 H 4.579477 12.522144 9.264766 8.953735 11.552048 39 H 2.673729 14.659203 11.603792 11.130531 13.269153 40 H 2.676841 13.386633 11.433171 10.342103 11.142151 41 H 4.596564 10.980357 9.024656 7.924662 9.005082 42 H 10.905880 4.598901 3.840163 4.560779 6.193142 43 H 10.688410 5.141465 2.764996 4.536820 7.279647 36 37 38 39 40 36 H 0.000000 37 H 5.543611 0.000000 38 H 6.603543 2.229238 0.000000 39 H 8.326667 4.665118 2.449642 0.000000 40 H 6.568747 6.324595 4.955191 4.301240 0.000000 41 H 4.144976 4.800122 4.300757 4.956068 2.473702 42 H 2.697272 7.101740 8.454956 10.370380 8.931976 43 H 3.310784 6.058896 7.622571 9.738791 9.068930 41 42 43 41 H 0.000000 42 H 6.587389 0.000000 43 H 6.720872 1.777390 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3083127 0.0578880 0.0547146 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9567212963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.73D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= -0.009818 0.005004 -0.002439 Rot= 1.000000 -0.000066 0.000048 0.000327 Ang= -0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2945 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3358 1788. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11452089 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0033 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 0.000656835 -0.000257900 0.000047030 2 9 0.000192027 0.000107211 0.000076944 3 9 0.000003295 0.000113238 0.000146625 4 8 -0.000076873 -0.000239451 0.000129038 5 1 0.000057108 0.000033753 -0.000158817 6 7 0.000010725 0.000597187 0.000402673 7 7 0.000211585 -0.000577135 -0.000339370 8 7 -0.000179721 -0.000169001 0.000709277 9 7 0.000230391 0.000056007 0.000048157 10 7 0.000003817 -0.000174257 0.000004528 11 6 0.000047619 0.000492626 -0.001045465 12 6 -0.000104092 -0.000344457 0.000305545 13 6 -0.000132604 -0.000109751 -0.000182231 14 6 0.000192552 0.000055976 -0.000152981 15 6 0.000111653 -0.000041037 0.000111998 16 6 -0.000045992 -0.000048111 0.000119311 17 6 -0.000233276 -0.000237589 0.000019025 18 6 0.000060691 0.000296027 0.000059805 19 6 -0.000025630 -0.000331638 0.000053608 20 6 -0.000076233 0.000194684 -0.000391143 21 6 -0.000143498 0.000119703 0.000176237 22 6 -0.000649855 0.000140414 -0.000001037 23 6 -0.000585999 0.000096036 0.000025242 24 6 0.000329548 -0.000038546 -0.000159637 25 6 0.000100006 -0.000131553 0.000010495 26 6 -0.000053038 0.000053692 0.000063043 27 6 0.000053287 -0.000075906 -0.000194282 28 6 -0.000026383 -0.000080342 0.000153245 29 6 0.000018557 -0.000036670 -0.000096088 30 6 -0.000078826 0.000189296 0.000131192 31 6 0.000017979 0.000321205 -0.000132217 32 1 0.000037451 0.000049569 -0.000072831 33 1 -0.000012596 -0.000006818 0.000061842 34 1 -0.000008688 -0.000015461 -0.000079002 35 1 0.000017630 0.000040450 0.000000311 36 1 0.000064289 -0.000007760 0.000039110 37 1 -0.000013562 -0.000000416 0.000012788 38 1 0.000002011 -0.000049522 0.000000052 39 1 0.000006746 -0.000035293 -0.000011182 40 1 0.000002385 0.000028906 -0.000010993 41 1 0.000004547 -0.000007153 0.000030882 42 1 0.000044006 0.000025241 0.000053694 43 1 -0.000029873 0.000004546 0.000035580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045465 RMS 0.000214862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808049 RMS 0.000137197 Search for a local minimum. Step number 6 out of a maximum of 236 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= -1.07D-05 DEPred=-2.70D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 4.38D-02 DXMaxT set to 1.57D-01 ITU= 0 1 1 -1 -1 0 Eigenvalues --- 0.00230 0.00807 0.00931 0.01067 0.01088 Eigenvalues --- 0.01327 0.01436 0.01510 0.01611 0.01662 Eigenvalues --- 0.01690 0.01753 0.01772 0.01780 0.01974 Eigenvalues --- 0.02048 0.02055 0.02111 0.02115 0.02121 Eigenvalues --- 0.02156 0.02157 0.02163 0.02179 0.02189 Eigenvalues --- 0.02192 0.02192 0.02221 0.02230 0.02270 Eigenvalues --- 0.02296 0.02396 0.02455 0.02477 0.02501 Eigenvalues --- 0.03227 0.04192 0.04355 0.05439 0.06258 Eigenvalues --- 0.06932 0.07305 0.09500 0.12869 0.13393 Eigenvalues --- 0.15850 0.15981 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16028 Eigenvalues --- 0.16206 0.17173 0.20546 0.21998 0.22040 Eigenvalues --- 0.22190 0.22893 0.23397 0.23538 0.23679 Eigenvalues --- 0.23729 0.23771 0.24560 0.24957 0.24979 Eigenvalues --- 0.24990 0.24997 0.24999 0.25025 0.25144 Eigenvalues --- 0.25474 0.26481 0.26877 0.27748 0.33239 Eigenvalues --- 0.33847 0.34375 0.34589 0.35054 0.35147 Eigenvalues --- 0.35293 0.35341 0.35527 0.35547 0.35677 Eigenvalues --- 0.35716 0.35800 0.36001 0.36110 0.36155 Eigenvalues --- 0.38567 0.40549 0.41009 0.41448 0.42184 Eigenvalues --- 0.42508 0.43015 0.43815 0.44783 0.45204 Eigenvalues --- 0.45284 0.46049 0.46420 0.46626 0.47293 Eigenvalues --- 0.48025 0.48272 0.49756 0.51283 0.52146 Eigenvalues --- 0.52857 0.53325 0.54029 0.54352 0.54913 Eigenvalues --- 0.59864 0.64252 1.30675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.35901961D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80803 0.34896 0.17562 -0.15156 -0.10083 RFO-DIIS coefs: -0.08023 Iteration 1 RMS(Cart)= 0.00274562 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37944 0.00020 -0.00016 0.00055 0.00039 3.37983 R2 3.20739 0.00009 -0.00027 0.00048 0.00021 3.20760 R3 2.57262 -0.00022 0.00021 -0.00045 -0.00024 2.57238 R4 2.61034 0.00014 0.00014 0.00014 0.00028 2.61062 R5 1.82396 -0.00005 -0.00002 0.00004 0.00002 1.82398 R6 2.68556 0.00021 -0.00012 0.00028 0.00016 2.68572 R7 2.57730 -0.00000 0.00003 -0.00008 -0.00006 2.57725 R8 2.49483 0.00039 -0.00018 0.00048 0.00030 2.49514 R9 2.57308 0.00059 -0.00034 0.00092 0.00058 2.57366 R10 2.49502 -0.00005 0.00001 -0.00004 -0.00002 2.49499 R11 2.55543 -0.00014 0.00006 -0.00017 -0.00012 2.55531 R12 2.73890 -0.00003 0.00003 -0.00012 -0.00009 2.73881 R13 2.53822 -0.00015 0.00010 -0.00018 -0.00008 2.53814 R14 2.53610 -0.00016 -0.00002 -0.00019 -0.00021 2.53589 R15 2.18416 -0.00006 0.00002 -0.00005 -0.00004 2.18412 R16 2.03934 0.00009 -0.00012 0.00032 0.00020 2.03954 R17 2.03727 0.00004 -0.00007 0.00018 0.00011 2.03738 R18 2.94753 -0.00009 0.00006 -0.00034 -0.00028 2.94725 R19 2.05243 0.00004 -0.00001 0.00008 0.00007 2.05250 R20 2.06193 0.00001 -0.00005 0.00009 0.00004 2.06197 R21 2.97664 -0.00004 0.00005 -0.00043 -0.00038 2.97626 R22 2.80142 0.00018 -0.00006 0.00039 0.00032 2.80174 R23 2.64658 0.00005 -0.00003 0.00013 0.00009 2.64667 R24 2.63856 0.00016 -0.00009 0.00010 0.00001 2.63858 R25 2.61918 0.00003 -0.00004 0.00011 0.00006 2.61924 R26 2.04316 0.00002 -0.00006 0.00015 0.00009 2.04325 R27 2.63563 0.00015 -0.00007 0.00015 0.00008 2.63571 R28 2.60708 -0.00023 0.00025 -0.00047 -0.00023 2.60685 R29 2.05308 0.00001 -0.00004 0.00011 0.00007 2.05315 R30 2.57507 -0.00024 0.00014 -0.00039 -0.00025 2.57482 R31 2.61348 -0.00007 -0.00001 -0.00007 -0.00008 2.61340 R32 2.04676 -0.00000 0.00002 -0.00001 0.00001 2.04677 R33 2.65073 -0.00007 0.00012 -0.00019 -0.00007 2.65066 R34 2.03909 0.00001 -0.00004 0.00011 0.00006 2.03915 R35 2.78838 -0.00006 0.00003 -0.00012 -0.00009 2.78829 R36 2.65164 -0.00007 0.00004 -0.00014 -0.00010 2.65154 R37 2.65183 0.00015 -0.00003 0.00016 0.00013 2.65196 R38 2.62131 -0.00015 0.00004 -0.00017 -0.00013 2.62118 R39 2.04584 0.00005 -0.00009 0.00024 0.00015 2.04599 R40 2.64990 0.00011 -0.00002 0.00011 0.00009 2.64999 R41 2.04561 0.00001 -0.00006 0.00015 0.00009 2.04570 R42 2.65105 -0.00000 0.00001 -0.00003 -0.00002 2.65103 R43 2.70267 -0.00007 0.00001 -0.00005 -0.00004 2.70263 R44 2.62044 -0.00014 0.00002 -0.00012 -0.00010 2.62034 R45 2.04585 0.00003 -0.00006 0.00016 0.00010 2.04595 R46 2.04426 -0.00003 -0.00003 0.00005 0.00002 2.04428 A1 1.55135 -0.00015 0.00015 -0.00036 -0.00020 1.55115 A2 1.91729 -0.00003 -0.00002 0.00007 0.00005 1.91735 A3 1.79311 0.00070 -0.00084 0.00242 0.00157 1.79468 A4 1.78983 0.00067 -0.00093 0.00249 0.00156 1.79139 A5 1.90877 -0.00031 0.00047 -0.00115 -0.00068 1.90808 A6 2.11292 0.00023 -0.00029 0.00072 0.00043 2.11335 A7 2.26140 0.00008 -0.00018 0.00044 0.00026 2.26166 A8 1.96944 -0.00010 0.00009 -0.00025 -0.00014 1.96930 A9 2.00682 -0.00081 0.00109 -0.00302 -0.00193 2.00489 A10 2.15242 0.00041 -0.00053 0.00150 0.00098 2.15340 A11 2.12393 0.00039 -0.00057 0.00151 0.00094 2.12487 A12 1.92625 -0.00025 0.00022 -0.00074 -0.00052 1.92573 A13 2.21202 0.00018 -0.00020 0.00058 0.00038 2.21239 A14 2.14492 0.00008 -0.00001 0.00016 0.00015 2.14507 A15 1.97270 0.00007 -0.00019 0.00044 0.00024 1.97294 A16 1.87642 -0.00000 0.00005 -0.00003 0.00002 1.87645 A17 1.90192 -0.00000 -0.00015 0.00034 0.00019 1.90210 A18 1.92402 -0.00001 0.00004 -0.00013 -0.00010 1.92392 A19 1.87816 -0.00005 0.00013 -0.00033 -0.00020 1.87796 A20 1.91014 -0.00001 0.00013 -0.00030 -0.00016 1.90998 A21 1.82895 -0.00007 0.00015 -0.00000 0.00015 1.82910 A22 1.95001 0.00002 -0.00000 -0.00003 -0.00003 1.94998 A23 1.94904 0.00008 0.00034 -0.00014 0.00020 1.94924 A24 1.94387 0.00009 -0.00003 0.00003 -0.00001 1.94386 A25 1.93363 0.00005 -0.00027 0.00059 0.00032 1.93394 A26 1.86023 -0.00015 -0.00017 -0.00043 -0.00060 1.85963 A27 2.09656 -0.00003 0.00010 0.00009 0.00018 2.09674 A28 2.13042 0.00009 -0.00008 0.00000 -0.00009 2.13033 A29 2.05516 -0.00006 -0.00000 -0.00005 -0.00006 2.05510 A30 2.07940 -0.00004 -0.00006 -0.00006 -0.00013 2.07927 A31 2.13886 0.00008 -0.00003 0.00032 0.00029 2.13915 A32 2.06343 -0.00005 0.00013 -0.00033 -0.00021 2.06322 A33 2.06060 -0.00001 -0.00008 0.00011 0.00003 2.06063 A34 2.08610 -0.00000 0.00002 -0.00010 -0.00008 2.08602 A35 2.13512 0.00001 0.00004 0.00008 0.00012 2.13523 A36 2.05074 -0.00007 0.00023 -0.00035 -0.00013 2.05062 A37 2.08079 0.00008 -0.00016 0.00038 0.00021 2.08101 A38 2.14987 -0.00000 -0.00005 -0.00002 -0.00008 2.14979 A39 2.11113 0.00015 -0.00050 0.00063 0.00014 2.11128 A40 2.05805 0.00005 -0.00024 0.00016 -0.00010 2.05795 A41 2.09258 -0.00005 -0.00009 0.00025 0.00014 2.09273 A42 2.13137 0.00000 0.00031 -0.00026 0.00006 2.13143 A43 2.24254 0.00011 0.00023 -0.00014 0.00009 2.24263 A44 2.03829 -0.00004 -0.00019 0.00013 -0.00005 2.03823 A45 2.00234 -0.00008 -0.00004 0.00001 -0.00004 2.00230 A46 1.95708 0.00012 -0.00011 0.00029 0.00018 1.95726 A47 2.19592 0.00008 0.00010 -0.00010 -0.00000 2.19591 A48 2.12939 -0.00020 -0.00005 -0.00027 -0.00032 2.12907 A49 1.95150 -0.00001 -0.00001 -0.00000 -0.00001 1.95150 A50 2.09782 0.00002 0.00001 0.00010 0.00012 2.09794 A51 2.23372 -0.00001 0.00005 -0.00009 -0.00004 2.23367 A52 1.99524 0.00014 -0.00011 0.00034 0.00023 1.99548 A53 2.10113 -0.00005 0.00008 -0.00020 -0.00012 2.10101 A54 2.18675 -0.00009 0.00000 -0.00013 -0.00013 2.18661 A55 2.12105 -0.00007 0.00000 -0.00003 -0.00003 2.12102 A56 2.08696 0.00005 -0.00005 0.00011 0.00005 2.08702 A57 2.07517 0.00002 0.00005 -0.00007 -0.00002 2.07514 A58 2.10834 -0.00003 -0.00002 -0.00001 -0.00003 2.10831 A59 2.10656 0.00002 0.00002 0.00000 0.00003 2.10659 A60 2.06824 0.00001 0.00000 0.00000 0.00000 2.06825 A61 2.09155 0.00003 -0.00006 0.00018 0.00013 2.09168 A62 2.09930 -0.00005 0.00003 -0.00015 -0.00012 2.09918 A63 2.09233 0.00002 0.00003 -0.00004 -0.00001 2.09233 A64 2.09134 -0.00001 0.00010 -0.00023 -0.00013 2.09121 A65 2.09454 0.00007 -0.00003 0.00021 0.00018 2.09472 A66 2.09731 -0.00007 -0.00007 0.00002 -0.00005 2.09725 A67 2.09287 -0.00002 -0.00006 0.00010 0.00004 2.09291 A68 2.09161 0.00003 0.00004 -0.00005 -0.00001 2.09160 A69 2.09871 -0.00001 0.00002 -0.00005 -0.00003 2.09868 A70 2.10710 0.00000 -0.00000 0.00002 0.00002 2.10712 A71 2.08085 0.00001 0.00005 -0.00009 -0.00004 2.08081 A72 2.09524 -0.00001 -0.00004 0.00006 0.00002 2.09526 A73 3.14455 -0.00036 -0.00139 -0.00769 -0.00909 3.13546 A74 3.14199 -0.00003 -0.00026 -0.00048 -0.00074 3.14125 D1 -0.01401 0.00033 0.00603 0.00060 0.00663 -0.00737 D2 3.08526 0.00011 0.00458 -0.00163 0.00295 3.08821 D3 0.00627 -0.00033 -0.00638 -0.00008 -0.00646 -0.00019 D4 3.13108 -0.00008 -0.00191 0.00011 -0.00180 3.12927 D5 -2.83981 0.00009 -0.00013 0.00396 0.00383 -2.83598 D6 -0.73264 0.00016 -0.00009 0.00399 0.00389 -0.72875 D7 1.34905 0.00003 -0.00008 0.00333 0.00325 1.35231 D8 0.00197 0.00008 0.00092 0.00016 0.00109 0.00306 D9 3.13796 -0.00002 0.00017 -0.00051 -0.00035 3.13761 D10 -0.00263 -0.00005 -0.00065 -0.00001 -0.00067 -0.00330 D11 3.13844 -0.00002 -0.00019 -0.00021 -0.00039 3.13805 D12 -0.00119 0.00003 0.00032 0.00022 0.00054 -0.00065 D13 -3.12941 0.00002 0.00024 0.00015 0.00039 -3.12903 D14 -0.00050 -0.00007 -0.00078 -0.00024 -0.00102 -0.00152 D15 -3.13658 0.00002 -0.00004 0.00042 0.00038 -3.13620 D16 0.00254 0.00001 0.00023 -0.00014 0.00009 0.00263 D17 -3.13855 -0.00002 -0.00022 0.00005 -0.00017 -3.13872 D18 3.12927 0.00003 0.00033 -0.00006 0.00027 3.12954 D19 -0.01182 -0.00001 -0.00012 0.00012 0.00000 -0.01182 D20 1.77285 0.00001 0.00013 -0.00095 -0.00081 1.77203 D21 -0.35448 -0.00002 0.00017 -0.00104 -0.00086 -0.35534 D22 -2.42315 -0.00001 0.00007 -0.00085 -0.00078 -2.42394 D23 -1.35238 0.00000 0.00002 -0.00102 -0.00100 -1.35337 D24 2.80348 -0.00003 0.00006 -0.00111 -0.00105 2.80244 D25 0.73481 -0.00002 -0.00005 -0.00092 -0.00097 0.73384 D26 0.01823 -0.00024 -0.00397 -0.00099 -0.00496 0.01327 D27 -3.08289 -0.00004 -0.00259 0.00114 -0.00145 -3.08434 D28 -0.01372 -0.00001 -0.00097 0.00095 -0.00001 -0.01374 D29 3.13967 0.00005 0.00116 0.00016 0.00132 3.14099 D30 1.13464 -0.00004 -0.00011 0.00006 -0.00005 1.13459 D31 -0.97659 -0.00006 -0.00017 0.00007 -0.00010 -0.97669 D32 -3.04397 0.00004 0.00025 0.00020 0.00045 -3.04352 D33 -3.04818 0.00001 -0.00014 0.00022 0.00008 -3.04810 D34 1.12377 -0.00002 -0.00021 0.00024 0.00003 1.12380 D35 -0.94361 0.00009 0.00021 0.00037 0.00058 -0.94303 D36 -0.96616 -0.00004 0.00012 -0.00041 -0.00030 -0.96645 D37 -3.07739 -0.00007 0.00005 -0.00040 -0.00035 -3.07774 D38 1.13841 0.00004 0.00047 -0.00027 0.00020 1.13862 D39 -0.04309 0.00002 0.00029 0.00020 0.00048 -0.04261 D40 -3.13440 -0.00002 0.00055 -0.00087 -0.00033 -3.13473 D41 1.99570 0.00000 0.00044 0.00020 0.00064 1.99635 D42 -1.09560 -0.00004 0.00070 -0.00087 -0.00017 -1.09577 D43 -2.17657 0.00001 -0.00003 0.00067 0.00064 -2.17592 D44 1.01531 -0.00003 0.00023 -0.00040 -0.00017 1.01514 D45 0.10616 0.00003 0.00103 -0.00038 0.00065 0.10681 D46 -3.02804 0.00001 0.00087 -0.00064 0.00023 -3.02781 D47 -1.92549 0.00004 0.00080 -0.00067 0.00014 -1.92535 D48 1.22350 0.00002 0.00063 -0.00093 -0.00029 1.22321 D49 2.24024 0.00000 0.00114 -0.00079 0.00034 2.24059 D50 -0.89396 -0.00002 0.00097 -0.00104 -0.00008 -0.89403 D51 -3.11265 -0.00004 0.00038 -0.00124 -0.00086 -3.11351 D52 -0.03092 -0.00007 0.00080 -0.00268 -0.00188 -0.03279 D53 -0.01921 0.00000 0.00014 -0.00021 -0.00008 -0.01929 D54 3.06252 -0.00003 0.00056 -0.00165 -0.00110 3.06142 D55 0.06559 -0.00006 0.00053 -0.00166 -0.00114 0.06445 D56 -3.12829 0.00006 -0.00055 0.00176 0.00120 -3.12709 D57 -3.02686 -0.00010 0.00078 -0.00271 -0.00194 -3.02880 D58 0.06245 0.00002 -0.00030 0.00070 0.00040 0.06284 D59 -3.13788 -0.00006 0.00052 -0.00182 -0.00130 -3.13917 D60 -0.05269 -0.00000 -0.00001 0.00006 0.00004 -0.05265 D61 0.06098 -0.00004 0.00013 -0.00047 -0.00034 0.06064 D62 -3.13702 0.00002 -0.00040 0.00141 0.00100 -3.13602 D63 -3.11761 0.00005 -0.00046 0.00154 0.00107 -3.11654 D64 0.08599 0.00004 -0.00049 0.00147 0.00099 0.08698 D65 0.08119 -0.00001 0.00008 -0.00037 -0.00029 0.08090 D66 -2.99839 -0.00002 0.00006 -0.00043 -0.00037 -2.99877 D67 -0.03752 0.00003 -0.00026 0.00086 0.00060 -0.03692 D68 3.03941 0.00004 -0.00024 0.00093 0.00070 3.04011 D69 3.05447 0.00009 -0.00071 0.00243 0.00170 3.05617 D70 -0.03383 -0.00003 0.00038 -0.00105 -0.00067 -0.03450 D71 0.05705 0.00016 0.00143 0.00162 0.00305 0.06009 D72 -3.13079 -0.00006 -0.00016 -0.00080 -0.00096 -3.13174 D73 -3.09181 0.00018 0.00159 0.00187 0.00346 -3.08835 D74 0.00354 -0.00004 0.00001 -0.00055 -0.00054 0.00300 D75 0.00262 0.00027 0.00571 -0.00047 0.00524 0.00786 D76 3.13174 0.00020 0.00347 0.00037 0.00383 3.13557 D77 -3.12057 0.00000 0.00081 -0.00068 0.00013 -3.12044 D78 0.00855 -0.00006 -0.00143 0.00016 -0.00127 0.00728 D79 -3.01094 -0.00006 -0.00126 -0.00044 -0.00169 -3.01263 D80 0.12868 -0.00004 -0.00115 -0.00010 -0.00125 0.12743 D81 0.14382 0.00001 0.00112 -0.00133 -0.00021 0.14361 D82 -2.99974 0.00003 0.00122 -0.00099 0.00023 -2.99951 D83 -3.14022 0.00001 -0.00004 0.00034 0.00030 -3.13992 D84 0.01126 0.00001 -0.00007 0.00038 0.00031 0.01156 D85 0.00334 -0.00001 -0.00014 0.00000 -0.00014 0.00320 D86 -3.12837 -0.00001 -0.00017 0.00004 -0.00013 -3.12850 D87 3.13920 -0.00001 -0.00003 -0.00025 -0.00028 3.13892 D88 -0.00016 -0.00002 0.00000 -0.00041 -0.00040 -0.00056 D89 -0.00432 0.00001 0.00007 0.00008 0.00015 -0.00417 D90 3.13951 0.00000 0.00010 -0.00008 0.00003 3.13953 D91 -0.00044 0.00000 0.00011 -0.00006 0.00004 -0.00040 D92 -3.13885 0.00000 0.00005 -0.00004 0.00001 -3.13884 D93 3.13148 0.00000 0.00013 -0.00010 0.00004 3.13152 D94 -0.00692 0.00000 0.00008 -0.00008 -0.00000 -0.00692 D95 -0.00154 0.00000 0.00000 0.00004 0.00004 -0.00150 D96 3.14147 -0.00000 0.00002 -0.00011 -0.00008 3.14138 D97 3.13687 0.00000 0.00006 0.00002 0.00008 3.13695 D98 -0.00330 -0.00000 0.00008 -0.00012 -0.00005 -0.00335 D99 0.00058 -0.00000 -0.00007 0.00004 -0.00003 0.00055 D100 -3.14128 -0.00000 -0.00002 -0.00000 -0.00002 -3.14130 D101 3.14075 0.00000 -0.00009 0.00019 0.00010 3.14085 D102 -0.00111 0.00000 -0.00004 0.00014 0.00010 -0.00100 D103 0.00238 -0.00000 0.00004 -0.00010 -0.00006 0.00232 D104 -3.14146 0.00000 0.00000 0.00005 0.00006 -3.14140 D105 -3.13894 -0.00000 -0.00002 -0.00006 -0.00007 -3.13902 D106 0.00040 0.00000 -0.00005 0.00010 0.00005 0.00045 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.012968 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-1.141330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109672 5.329435 7.718036 2 9 0 -0.377489 7.462009 1.415424 3 9 0 2.940140 10.186538 4.795280 4 8 0 2.674771 5.920609 5.016370 5 1 0 1.733471 5.735213 4.910494 6 7 0 5.278399 6.048115 1.652220 7 7 0 4.965317 8.114175 2.518947 8 7 0 4.771272 7.161836 3.473005 9 7 0 1.866783 7.713563 8.752751 10 7 0 -0.034382 9.154514 15.989331 11 6 0 5.264434 7.397015 1.451528 12 6 0 4.962208 5.938480 2.929474 13 6 0 4.401031 7.523353 4.826792 14 6 0 2.882083 7.322921 5.118403 15 6 0 1.990726 8.120123 4.093474 16 6 0 1.167538 7.431711 3.193465 17 6 0 0.417235 8.152901 2.278017 18 6 0 0.403349 9.547453 2.258370 19 6 0 1.247235 10.205018 3.129261 20 6 0 2.029876 9.512974 4.003938 21 6 0 2.533032 7.831610 6.466571 22 6 0 2.169041 7.112410 7.590321 23 6 0 1.687635 5.494108 9.353853 24 6 0 1.607885 6.840637 9.738534 25 6 0 1.257257 7.322025 11.088507 26 6 0 1.131731 6.439836 12.172375 27 6 0 0.799486 6.908634 13.434833 28 6 0 0.585819 8.279879 13.636143 29 6 0 0.711025 9.170779 12.559737 30 6 0 1.044652 8.692716 11.301615 31 6 0 0.242834 8.767277 14.936219 32 1 0 5.485271 7.858283 0.501105 33 1 0 4.860895 5.024943 3.492995 34 1 0 1.133032 6.352103 3.145174 35 1 0 -0.301602 10.061989 1.611276 36 1 0 2.555776 8.905731 6.603893 37 1 0 1.506028 4.618915 9.958381 38 1 0 1.301163 5.378276 12.043522 39 1 0 0.707370 6.220764 14.265635 40 1 0 0.546407 10.229567 12.714813 41 1 0 1.141951 9.377791 10.470072 42 1 0 4.677912 8.563132 4.974749 43 1 0 4.956729 6.896639 5.526100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.103292 0.000000 3 F 5.729191 5.463804 0.000000 4 O 2.822733 4.965785 4.279889 0.000000 5 H 2.861551 4.433226 4.613417 0.965208 0.000000 6 N 6.881240 5.834745 5.698494 4.255895 4.825015 7 N 6.552863 5.494421 3.684796 4.036763 4.671593 8 N 5.334988 5.552791 3.774954 2.884083 3.651008 9 N 2.610306 7.677005 4.788452 4.222330 4.323722 10 N 9.361759 14.675867 11.628397 11.756000 11.728493 11 C 7.314133 5.642414 4.936037 4.646959 5.214761 12 C 5.606980 5.755507 5.061224 3.096421 3.793482 13 C 4.292190 5.871580 3.037721 2.363197 3.212526 14 C 3.365813 4.935201 2.882373 1.421221 1.970622 15 C 4.575974 3.635039 2.379914 2.481434 2.534067 16 C 5.077294 2.355729 3.646505 2.806806 2.479228 17 C 6.358467 1.361244 4.103333 4.192633 3.808888 18 C 7.107121 2.381039 3.644126 5.091161 4.830752 19 C 6.750700 3.619539 2.375266 4.894404 4.836152 20 C 5.594899 4.086841 1.381482 3.787610 3.896303 21 C 2.829537 5.841389 2.916271 2.403143 2.730486 22 C 1.788530 6.688527 4.225767 2.881211 3.044317 23 C 1.697389 8.435403 6.660949 4.468792 4.450131 24 C 2.572535 8.579159 6.116021 4.927832 4.954564 25 C 4.007132 9.811245 7.116336 6.390944 6.396296 26 C 4.693666 10.910297 8.469335 7.338868 7.320758 27 C 6.073898 12.089570 9.485195 8.681211 8.655265 28 C 6.786107 12.285880 9.345535 9.177710 9.161298 29 C 6.336735 11.326980 8.141714 8.445253 8.447451 30 C 5.028715 10.063494 6.939508 7.060183 7.075855 31 C 8.210116 13.597809 10.589069 10.602888 10.579724 32 H 8.359057 5.946846 5.508031 5.660487 6.166534 33 H 5.051031 6.139728 5.659268 2.811055 3.506361 34 H 4.786516 2.550608 4.548778 2.462625 1.964035 35 H 8.093443 2.608450 4.545579 6.132250 5.809247 36 H 3.772296 6.132585 2.249285 3.383097 3.687271 37 H 2.426596 9.198529 7.727400 5.242503 5.174844 38 H 4.400671 10.959757 8.851137 7.180654 7.155025 39 H 6.755145 12.955522 10.507152 9.460955 9.423763 40 H 7.170975 11.670011 8.273500 9.075411 9.083817 41 H 4.989928 9.378996 6.007563 6.636604 6.672869 42 H 4.957648 6.279996 2.384849 3.316207 4.083011 43 H 3.920006 6.758046 3.927361 2.533730 3.480987 6 7 8 9 10 6 N 0.000000 7 N 2.262265 0.000000 8 N 2.193813 1.361922 0.000000 9 N 8.051732 6.972927 6.051130 0.000000 10 N 15.602183 14.405921 13.554464 7.619637 0.000000 11 C 1.363820 1.320293 2.094013 8.059286 15.572861 12 C 1.320369 2.214089 1.352214 6.829578 14.348124 13 C 3.608879 2.448191 1.449314 4.676724 12.121710 14 C 4.402487 3.423904 2.510441 3.793668 11.403402 15 C 4.589307 3.365615 3.005784 4.678623 12.111253 16 C 4.603146 3.917123 3.624620 5.610173 12.967145 17 C 5.334105 4.554624 4.622537 6.649540 13.755265 18 C 6.031493 4.788918 5.123013 6.905199 13.743555 19 C 5.975933 4.309088 4.668828 6.181814 12.966399 20 C 5.299880 3.574724 3.650341 5.080916 12.167140 21 C 5.822017 4.645384 3.797335 2.384206 9.951113 22 C 6.786890 5.877204 4.870969 1.343126 8.920125 23 C 8.515613 8.020218 6.846496 2.306382 7.771325 24 C 8.915674 8.063293 7.026168 1.341938 6.864658 25 C 10.336148 9.370943 8.388673 2.445523 5.389288 26 C 11.314679 10.520858 9.457620 3.722433 4.826847 27 C 12.634522 11.745810 10.727405 4.869182 3.502110 28 C 13.061987 11.949875 11.047959 5.080266 2.585949 29 C 12.230531 10.955952 10.153332 4.237028 3.509702 30 C 10.864132 9.635434 8.804455 2.851553 4.832417 31 C 14.464280 13.301016 12.429379 6.479413 1.155789 32 H 2.155127 2.099409 3.134809 9.011330 16.493391 33 H 2.147008 3.240838 2.138865 6.622569 14.041920 34 H 4.416491 4.264208 3.741648 5.816948 13.198058 35 H 6.873812 5.688434 6.132779 7.824172 14.409143 36 H 6.332276 4.808247 4.213319 2.552169 9.739469 37 H 9.233943 8.917887 7.693397 3.340738 7.701746 38 H 11.146580 10.565448 9.416820 4.074637 5.622550 39 H 13.417241 12.637239 11.570729 5.827914 3.482559 40 H 12.738024 11.311823 10.614682 4.875614 3.495071 41 H 10.293273 8.912645 8.187879 2.498846 5.647640 42 H 4.210119 2.512992 2.056108 4.785134 11.994852 43 H 3.978745 3.244293 2.078442 4.541631 11.810521 11 12 13 14 15 11 C 0.000000 12 C 2.098330 0.000000 13 C 3.486235 2.535065 0.000000 14 C 4.373449 3.321898 1.559619 0.000000 15 C 4.268481 3.865769 2.589104 1.574969 0.000000 16 C 4.451978 4.086435 3.623759 2.580094 1.400558 17 C 4.974916 5.097533 4.771081 3.851251 2.402672 18 C 5.376387 5.853056 5.164807 4.390040 2.815074 19 C 5.180498 5.660767 4.474300 3.864698 2.414388 20 C 4.631894 4.746583 3.202820 2.600888 1.396275 21 C 5.727137 4.689979 2.504660 1.482619 2.451311 22 C 6.880933 5.559082 3.575996 2.581303 3.643518 23 C 8.880388 7.224469 5.654612 4.765533 5.887224 24 C 9.074932 7.643865 5.691483 4.816824 5.800893 25 C 10.437168 9.067011 7.009488 6.187262 7.078519 26 C 11.529613 10.017741 8.112947 7.321345 8.296377 27 C 12.797418 11.341607 9.351331 8.583232 9.494618 28 C 13.081809 11.801174 9.629789 8.873584 9.646856 29 C 12.135571 11.011916 8.725171 7.968785 8.626652 30 C 10.793963 9.644990 7.386206 6.594286 7.292477 31 C 14.454445 13.207441 11.001748 10.268462 11.001775 32 H 1.079278 3.139461 4.472060 5.327536 5.018518 33 H 3.155496 1.078133 2.869240 3.440691 4.263636 34 H 4.585713 3.857486 3.857393 2.809858 2.181927 35 H 6.173198 6.815326 6.236904 5.471589 3.897040 36 H 6.013312 5.300647 2.911018 2.195096 2.690477 37 H 9.706184 7.943045 6.568866 5.712317 6.847666 38 H 11.487957 9.837833 8.141973 7.364661 8.437801 39 H 13.651072 12.111643 10.219180 9.466572 10.427245 40 H 12.535738 11.561384 9.187089 8.462235 8.992403 41 H 10.111997 9.125998 6.775482 5.990902 6.554628 42 H 3.757250 3.339577 1.086138 2.187180 2.862494 43 H 4.116697 2.767773 1.091148 2.156870 3.513760 16 17 18 19 20 16 C 0.000000 17 C 1.386043 0.000000 18 C 2.436135 1.394760 0.000000 19 C 2.775194 2.371645 1.379488 0.000000 20 C 2.394190 2.725658 2.386166 1.362539 0.000000 21 C 3.568993 4.703596 5.018827 4.292316 3.024023 22 C 4.520763 5.689642 6.121830 5.505906 4.317895 23 C 6.478825 7.664891 8.271933 7.818706 6.700000 24 C 6.586440 7.668051 8.045534 7.425067 6.340746 25 C 7.896313 8.889361 9.146202 8.465302 7.455757 26 C 9.033599 10.066947 10.415148 9.796318 8.773494 27 C 10.261320 11.232492 11.490589 10.829194 9.860945 28 C 10.493203 11.360087 11.449618 10.702252 9.817596 29 C 9.537285 10.336158 10.312842 9.502160 8.663612 30 C 8.206542 9.061478 9.106159 8.313571 7.409425 31 C 11.854580 12.674302 12.702846 11.936506 11.102448 32 H 5.106230 5.378588 5.636241 5.511381 5.191108 33 H 4.418499 5.568340 6.468935 6.326454 5.330868 34 H 1.081239 2.123018 3.395457 3.854640 3.396014 35 H 3.402949 2.146133 1.086478 2.173392 3.385564 36 H 3.966227 4.883986 4.891658 3.933636 2.721228 37 H 7.334199 8.524231 9.208504 8.826573 7.725388 38 H 9.086141 10.190435 10.674142 10.137277 9.069821 39 H 11.147695 12.145795 12.463295 11.839956 10.857721 40 H 9.943333 10.642178 10.479644 9.611169 8.865299 41 H 7.532389 8.314766 8.246597 7.388023 6.528214 42 H 4.095828 5.059053 5.159408 4.227429 2.976032 43 H 4.481680 5.721473 6.199851 5.518202 4.210541 21 22 23 24 25 21 C 0.000000 22 C 1.382950 0.000000 23 C 3.809857 2.441454 0.000000 24 C 3.541704 2.236867 1.402669 0.000000 25 C 4.821781 3.621132 2.556469 1.475501 0.000000 26 C 6.037953 4.745902 3.024483 2.512159 1.403133 27 C 7.239734 6.006291 4.409546 3.784278 2.426045 28 C 7.442805 6.357793 5.226139 4.278714 2.803348 29 C 6.499212 5.572952 4.974874 3.767374 2.425032 30 C 5.131708 4.187520 3.799777 2.488103 1.403357 31 C 8.823571 7.772456 6.630527 5.708873 4.233520 32 H 6.656066 7.861978 9.918796 10.069748 11.413009 33 H 4.705155 5.328385 6.681269 7.272247 8.715194 34 H 3.896232 4.627172 6.292172 6.628465 8.003295 35 H 6.048441 7.110069 9.207068 8.948496 9.987760 36 H 1.083102 2.082931 4.467115 3.871574 4.930115 37 H 4.854779 3.502115 1.079073 2.234895 2.940387 38 H 6.216006 4.857101 2.719761 2.746916 2.166135 39 H 8.170267 6.891396 5.061082 4.657233 3.407242 40 H 6.981218 6.213697 5.918026 4.633554 3.406461 41 H 4.511518 3.805237 4.077587 2.681305 2.149868 42 H 2.713147 3.903875 6.126762 5.923318 7.114722 43 H 2.762783 3.475453 5.225492 5.381681 6.693835 26 27 28 29 30 26 C 0.000000 27 C 1.387069 0.000000 28 C 2.413793 1.402316 0.000000 29 C 2.790178 2.427122 1.402865 0.000000 30 C 2.416873 2.791716 2.414743 1.386622 0.000000 31 C 3.721015 2.453278 1.430172 2.455541 3.722742 32 H 12.537298 13.789117 14.025391 13.035593 11.707536 33 H 9.551975 10.903371 11.478429 10.798852 9.433495 34 H 9.027627 10.310096 10.680646 9.836515 8.486096 35 H 11.256609 12.286275 12.188555 11.031250 9.878765 36 H 6.254321 7.330395 7.329731 6.240628 4.939379 37 H 2.890955 4.222291 5.270235 5.302693 4.314279 38 H 1.082691 2.128244 3.386363 3.872702 3.406133 39 H 2.147048 1.082535 2.156615 3.407740 3.874238 40 H 3.872842 3.407502 2.156777 1.082672 2.146459 41 H 3.395515 3.873478 3.396867 2.143654 1.081785 42 H 8.299976 9.452649 9.583590 8.581228 7.297027 43 H 7.681943 8.934813 9.316169 8.524657 7.203251 31 32 33 34 35 31 C 0.000000 32 H 15.384470 0.000000 33 H 12.894919 4.167621 0.000000 34 H 12.068730 5.310524 3.972316 0.000000 35 H 13.398761 6.291002 7.454132 4.263130 0.000000 36 H 8.648498 6.850045 5.481951 4.528571 5.867519 37 H 6.601775 10.759552 7.295287 7.040089 10.127623 38 H 4.579638 12.525358 9.268660 8.953056 11.547198 39 H 2.673987 14.661927 11.607392 11.129380 13.262950 40 H 2.676769 13.386188 11.434372 10.341995 11.137134 41 H 4.596478 10.979692 9.025378 7.925213 9.001680 42 H 10.906075 4.600232 3.840294 4.560939 6.193148 43 H 10.689735 5.143412 2.765130 4.537178 7.279790 36 37 38 39 40 36 H 0.000000 37 H 5.543586 0.000000 38 H 6.603526 2.228545 0.000000 39 H 8.326340 4.664356 2.449523 0.000000 40 H 6.567606 6.324413 4.955332 4.301332 0.000000 41 H 4.143559 4.800134 4.300839 4.956005 2.473673 42 H 2.697211 7.103118 8.456553 10.371714 8.930562 43 H 3.310992 6.061392 7.625312 9.741321 9.068459 41 42 43 41 H 0.000000 42 H 6.585230 0.000000 43 H 6.719487 1.777337 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3082743 0.0578964 0.0547162 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9212564056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.71D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.005671 -0.002423 0.001367 Rot= 1.000000 0.000023 -0.000012 -0.000188 Ang= 0.02 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2938 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 946 575. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453115 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0033 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 0.000070472 -0.000134590 -0.000078294 2 9 0.000097878 0.000050041 0.000065099 3 9 0.000031123 0.000105653 0.000018792 4 8 -0.000026657 -0.000214851 0.000166596 5 1 0.000081011 0.000038145 -0.000081374 6 7 -0.000030696 0.000048957 0.000135442 7 7 0.000007945 0.000012334 -0.000087274 8 7 -0.000029530 -0.000028511 0.000138129 9 7 0.000018243 0.000021898 -0.000053668 10 7 0.000002609 0.000185116 -0.000076723 11 6 0.000016406 0.000061714 -0.000076450 12 6 0.000015396 -0.000141407 -0.000048047 13 6 -0.000071694 0.000000905 -0.000124088 14 6 0.000051297 0.000047322 -0.000176440 15 6 0.000053769 -0.000018849 0.000081558 16 6 -0.000012498 0.000006105 0.000068357 17 6 -0.000119499 -0.000184200 -0.000050180 18 6 0.000024878 0.000220436 0.000018143 19 6 0.000015886 -0.000176884 0.000035884 20 6 -0.000137407 0.000124014 -0.000171308 21 6 -0.000004122 0.000035345 0.000132904 22 6 -0.000129996 0.000078450 0.000060541 23 6 -0.000071003 0.000041372 0.000081656 24 6 0.000062359 -0.000033736 -0.000099305 25 6 0.000025718 -0.000057609 0.000003427 26 6 -0.000027171 0.000011102 0.000051338 27 6 0.000017205 -0.000089679 -0.000014280 28 6 -0.000016514 0.000277663 -0.000033890 29 6 0.000029151 -0.000029973 -0.000092851 30 6 -0.000036677 0.000151030 0.000060667 31 6 0.000013301 -0.000422533 0.000098235 32 1 -0.000004415 0.000005513 0.000024099 33 1 0.000006824 0.000012850 -0.000002776 34 1 -0.000019835 0.000007992 -0.000056314 35 1 0.000015972 0.000007779 0.000017106 36 1 0.000023475 -0.000023837 0.000023011 37 1 0.000011212 0.000017260 -0.000002927 38 1 -0.000006392 0.000006454 0.000015448 39 1 0.000006462 -0.000005187 -0.000025170 40 1 0.000007518 -0.000004760 -0.000018725 41 1 -0.000002876 -0.000017478 0.000033339 42 1 0.000045179 0.000010131 0.000048449 43 1 -0.000004303 -0.000001499 -0.000008134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422533 RMS 0.000085887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439587 RMS 0.000053245 Search for a local minimum. Step number 7 out of a maximum of 236 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= -1.03D-05 DEPred=-1.14D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.6397D-01 5.7585D-02 Trust test= 8.99D-01 RLast= 1.92D-02 DXMaxT set to 1.57D-01 ITU= 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00229 0.00744 0.00867 0.01055 0.01087 Eigenvalues --- 0.01219 0.01446 0.01510 0.01611 0.01690 Eigenvalues --- 0.01746 0.01758 0.01774 0.01964 0.01989 Eigenvalues --- 0.02053 0.02056 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02163 0.02176 0.02188 0.02190 Eigenvalues --- 0.02192 0.02215 0.02230 0.02253 0.02294 Eigenvalues --- 0.02368 0.02448 0.02476 0.02499 0.02588 Eigenvalues --- 0.03278 0.04305 0.05303 0.05448 0.06266 Eigenvalues --- 0.07101 0.07520 0.09508 0.12870 0.13968 Eigenvalues --- 0.15760 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16069 Eigenvalues --- 0.16194 0.17126 0.20543 0.21993 0.22090 Eigenvalues --- 0.22192 0.22924 0.23461 0.23518 0.23669 Eigenvalues --- 0.23762 0.23849 0.24631 0.24961 0.24978 Eigenvalues --- 0.24990 0.24998 0.25002 0.25136 0.25442 Eigenvalues --- 0.25620 0.26420 0.26795 0.27866 0.32746 Eigenvalues --- 0.33675 0.34319 0.34585 0.35116 0.35157 Eigenvalues --- 0.35270 0.35471 0.35530 0.35550 0.35705 Eigenvalues --- 0.35710 0.35829 0.36031 0.36108 0.36175 Eigenvalues --- 0.38702 0.41009 0.41143 0.41452 0.42165 Eigenvalues --- 0.42545 0.43008 0.43666 0.45120 0.45234 Eigenvalues --- 0.45294 0.45996 0.46423 0.46593 0.47228 Eigenvalues --- 0.48042 0.48402 0.49480 0.50920 0.51951 Eigenvalues --- 0.52725 0.53293 0.53801 0.54359 0.55046 Eigenvalues --- 0.59610 0.64134 1.30678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.06106103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04203 -0.02333 0.20476 0.06720 -0.10622 RFO-DIIS coefs: -0.08837 -0.09607 Iteration 1 RMS(Cart)= 0.00507388 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37983 0.00010 -0.00069 0.00105 0.00036 3.38019 R2 3.20760 0.00005 -0.00110 0.00126 0.00016 3.20776 R3 2.57238 -0.00012 0.00090 -0.00106 -0.00016 2.57222 R4 2.61062 0.00008 0.00144 -0.00031 0.00113 2.61176 R5 1.82398 -0.00008 -0.00004 0.00007 0.00003 1.82401 R6 2.68572 0.00016 -0.00073 0.00069 -0.00003 2.68569 R7 2.57725 0.00003 -0.00004 -0.00011 -0.00015 2.57710 R8 2.49514 -0.00006 0.00003 -0.00002 0.00001 2.49515 R9 2.57366 0.00009 -0.00052 0.00087 0.00035 2.57401 R10 2.49499 -0.00004 0.00012 -0.00012 -0.00000 2.49499 R11 2.55531 0.00005 -0.00013 0.00020 0.00007 2.55538 R12 2.73881 -0.00008 0.00029 -0.00056 -0.00027 2.73854 R13 2.53814 -0.00010 0.00053 -0.00042 0.00010 2.53824 R14 2.53589 -0.00006 -0.00049 -0.00002 -0.00051 2.53539 R15 2.18412 -0.00001 0.00002 -0.00009 -0.00007 2.18405 R16 2.03954 -0.00002 -0.00012 0.00032 0.00020 2.03974 R17 2.03738 -0.00001 -0.00008 0.00024 0.00017 2.03754 R18 2.94725 -0.00005 0.00016 -0.00069 -0.00052 2.94673 R19 2.05250 0.00003 -0.00011 0.00017 0.00006 2.05257 R20 2.06197 -0.00001 -0.00009 0.00017 0.00008 2.06205 R21 2.97626 0.00008 -0.00023 -0.00039 -0.00062 2.97564 R22 2.80174 0.00007 0.00010 0.00048 0.00058 2.80233 R23 2.64667 0.00004 0.00010 0.00026 0.00036 2.64703 R24 2.63858 0.00017 -0.00025 0.00018 -0.00007 2.63851 R25 2.61924 0.00001 -0.00015 0.00022 0.00007 2.61931 R26 2.04325 -0.00000 -0.00009 0.00026 0.00017 2.04342 R27 2.63571 0.00011 -0.00051 0.00033 -0.00019 2.63553 R28 2.60685 -0.00012 0.00111 -0.00110 0.00001 2.60686 R29 2.05315 -0.00002 -0.00001 0.00017 0.00016 2.05331 R30 2.57482 -0.00013 0.00046 -0.00071 -0.00025 2.57458 R31 2.61340 -0.00007 -0.00025 0.00002 -0.00023 2.61316 R32 2.04677 -0.00002 0.00004 -0.00004 -0.00000 2.04676 R33 2.65066 -0.00004 0.00076 -0.00059 0.00017 2.65083 R34 2.03915 -0.00002 -0.00004 0.00017 0.00013 2.03928 R35 2.78829 0.00000 0.00003 -0.00010 -0.00007 2.78822 R36 2.65154 -0.00000 0.00003 -0.00016 -0.00012 2.65141 R37 2.65196 0.00009 -0.00011 0.00021 0.00010 2.65206 R38 2.62118 -0.00010 0.00013 -0.00026 -0.00013 2.62105 R39 2.04599 -0.00001 -0.00013 0.00039 0.00027 2.04626 R40 2.64999 0.00004 -0.00010 0.00013 0.00003 2.65003 R41 2.04570 -0.00002 -0.00008 0.00027 0.00019 2.04589 R42 2.65103 0.00003 -0.00001 -0.00000 -0.00001 2.65102 R43 2.70263 -0.00006 0.00010 -0.00010 0.00001 2.70264 R44 2.62034 -0.00009 0.00009 -0.00016 -0.00007 2.62026 R45 2.04595 -0.00001 -0.00009 0.00029 0.00020 2.04616 R46 2.04428 -0.00004 -0.00001 0.00011 0.00010 2.04438 A1 1.55115 -0.00009 0.00041 -0.00059 -0.00018 1.55097 A2 1.91735 -0.00003 0.00033 0.00009 0.00042 1.91777 A3 1.79468 0.00009 -0.00094 0.00197 0.00103 1.79572 A4 1.79139 0.00001 -0.00095 0.00182 0.00087 1.79226 A5 1.90808 0.00000 0.00056 -0.00096 -0.00040 1.90768 A6 2.11335 0.00000 -0.00013 0.00032 0.00019 2.11354 A7 2.26166 -0.00001 -0.00042 0.00063 0.00022 2.26188 A8 1.96930 -0.00006 0.00015 -0.00020 -0.00005 1.96925 A9 2.00489 -0.00005 0.00110 -0.00223 -0.00113 2.00377 A10 2.15340 0.00004 -0.00052 0.00117 0.00064 2.15404 A11 2.12487 0.00001 -0.00058 0.00106 0.00048 2.12535 A12 1.92573 -0.00006 0.00023 -0.00060 -0.00038 1.92535 A13 2.21239 0.00003 -0.00030 0.00036 0.00005 2.21245 A14 2.14507 0.00003 0.00008 0.00025 0.00032 2.14539 A15 1.97294 0.00001 -0.00044 0.00062 0.00018 1.97312 A16 1.87645 0.00002 0.00002 0.00016 0.00017 1.87662 A17 1.90210 -0.00002 -0.00029 0.00025 -0.00004 1.90206 A18 1.92392 0.00001 0.00005 -0.00000 0.00005 1.92397 A19 1.87796 -0.00001 0.00017 -0.00044 -0.00028 1.87768 A20 1.90998 -0.00002 0.00053 -0.00062 -0.00009 1.90989 A21 1.82910 -0.00006 0.00026 -0.00017 0.00009 1.82919 A22 1.94998 0.00006 0.00006 0.00011 0.00017 1.95015 A23 1.94924 -0.00002 0.00056 -0.00087 -0.00031 1.94893 A24 1.94386 0.00006 0.00046 0.00004 0.00049 1.94435 A25 1.93394 0.00004 -0.00041 0.00111 0.00069 1.93463 A26 1.85963 -0.00007 -0.00088 -0.00019 -0.00107 1.85857 A27 2.09674 -0.00006 0.00017 0.00020 0.00036 2.09710 A28 2.13033 0.00015 0.00026 -0.00014 0.00011 2.13044 A29 2.05510 -0.00009 -0.00041 -0.00003 -0.00044 2.05466 A30 2.07927 0.00003 -0.00054 0.00032 -0.00023 2.07904 A31 2.13915 0.00004 0.00032 0.00049 0.00080 2.13995 A32 2.06322 -0.00007 0.00028 -0.00095 -0.00067 2.06255 A33 2.06063 -0.00002 -0.00030 0.00030 0.00000 2.06063 A34 2.08602 0.00002 -0.00023 -0.00002 -0.00025 2.08577 A35 2.13523 -0.00001 0.00049 -0.00019 0.00029 2.13553 A36 2.05062 -0.00005 0.00115 -0.00101 0.00014 2.05075 A37 2.08101 0.00004 -0.00066 0.00079 0.00013 2.08113 A38 2.14979 0.00001 -0.00047 0.00019 -0.00028 2.14951 A39 2.11128 0.00011 -0.00272 0.00214 -0.00057 2.11070 A40 2.05795 0.00009 -0.00117 0.00063 -0.00055 2.05740 A41 2.09273 -0.00010 -0.00092 0.00073 -0.00021 2.09252 A42 2.13143 0.00001 0.00208 -0.00126 0.00082 2.13225 A43 2.24263 -0.00005 0.00025 -0.00050 -0.00024 2.24239 A44 2.03823 0.00004 -0.00053 0.00044 -0.00009 2.03815 A45 2.00230 0.00000 0.00027 0.00006 0.00033 2.00263 A46 1.95726 0.00008 -0.00026 0.00034 0.00008 1.95734 A47 2.19591 -0.00001 0.00019 -0.00028 -0.00008 2.19583 A48 2.12907 -0.00007 0.00005 -0.00015 -0.00010 2.12897 A49 1.95150 0.00001 -0.00002 -0.00001 -0.00003 1.95147 A50 2.09794 0.00000 0.00013 0.00013 0.00025 2.09819 A51 2.23367 -0.00001 -0.00008 -0.00011 -0.00020 2.23348 A52 1.99548 0.00006 -0.00028 0.00048 0.00020 1.99567 A53 2.10101 0.00000 0.00037 -0.00041 -0.00005 2.10097 A54 2.18661 -0.00006 -0.00010 -0.00005 -0.00016 2.18645 A55 2.12102 -0.00005 0.00003 0.00015 0.00018 2.12120 A56 2.08702 0.00004 -0.00017 0.00012 -0.00005 2.08696 A57 2.07514 0.00001 0.00014 -0.00027 -0.00013 2.07502 A58 2.10831 0.00001 -0.00008 0.00016 0.00008 2.10838 A59 2.10659 0.00001 0.00008 -0.00003 0.00004 2.10663 A60 2.06825 -0.00002 0.00000 -0.00012 -0.00012 2.06813 A61 2.09168 -0.00001 -0.00011 0.00028 0.00017 2.09185 A62 2.09918 -0.00002 0.00008 -0.00016 -0.00008 2.09910 A63 2.09233 0.00002 0.00002 -0.00012 -0.00009 2.09223 A64 2.09121 0.00002 0.00021 -0.00050 -0.00030 2.09091 A65 2.09472 -0.00010 -0.00007 0.00002 -0.00005 2.09467 A66 2.09725 0.00008 -0.00014 0.00048 0.00035 2.09760 A67 2.09291 -0.00000 -0.00012 0.00032 0.00020 2.09311 A68 2.09160 0.00002 0.00004 -0.00016 -0.00012 2.09148 A69 2.09868 -0.00002 0.00008 -0.00016 -0.00008 2.09860 A70 2.10712 -0.00002 -0.00003 0.00002 -0.00002 2.10710 A71 2.08081 0.00002 0.00009 -0.00023 -0.00013 2.08068 A72 2.09526 0.00000 -0.00006 0.00021 0.00015 2.09541 A73 3.13546 0.00044 -0.00070 0.01438 0.01368 3.14914 A74 3.14125 0.00001 -0.00012 0.00030 0.00018 3.14143 D1 -0.00737 0.00002 0.00353 -0.00002 0.00351 -0.00386 D2 3.08821 -0.00000 0.00316 -0.00210 0.00105 3.08927 D3 -0.00019 -0.00003 -0.00370 0.00041 -0.00330 -0.00349 D4 3.12927 0.00000 -0.00101 0.00020 -0.00080 3.12847 D5 -2.83598 0.00003 -0.00019 0.00684 0.00665 -2.82933 D6 -0.72875 0.00009 0.00055 0.00684 0.00739 -0.72136 D7 1.35231 0.00003 -0.00015 0.00608 0.00593 1.35824 D8 0.00306 0.00000 0.00052 -0.00004 0.00048 0.00354 D9 3.13761 -0.00000 0.00020 -0.00041 -0.00021 3.13740 D10 -0.00330 -0.00000 -0.00034 -0.00001 -0.00034 -0.00364 D11 3.13805 0.00001 -0.00012 -0.00030 -0.00042 3.13762 D12 -0.00065 -0.00000 0.00023 -0.00006 0.00017 -0.00048 D13 -3.12903 -0.00001 -0.00016 0.00014 -0.00002 -3.12905 D14 -0.00152 0.00000 -0.00047 0.00006 -0.00041 -0.00193 D15 -3.13620 0.00000 -0.00015 0.00042 0.00027 -3.13593 D16 0.00263 0.00000 0.00008 0.00004 0.00012 0.00275 D17 -3.13872 -0.00000 -0.00013 0.00032 0.00019 -3.13853 D18 3.12954 0.00001 0.00051 -0.00019 0.00033 3.12987 D19 -0.01182 -0.00000 0.00031 0.00010 0.00040 -0.01142 D20 1.77203 0.00001 -0.00053 -0.00130 -0.00183 1.77020 D21 -0.35534 -0.00003 -0.00033 -0.00180 -0.00212 -0.35747 D22 -2.42394 -0.00001 -0.00081 -0.00129 -0.00209 -2.42603 D23 -1.35337 0.00001 -0.00101 -0.00104 -0.00206 -1.35543 D24 2.80244 -0.00003 -0.00081 -0.00154 -0.00235 2.80009 D25 0.73384 -0.00001 -0.00129 -0.00103 -0.00232 0.73152 D26 0.01327 -0.00001 -0.00235 -0.00040 -0.00275 0.01052 D27 -3.08434 0.00001 -0.00200 0.00160 -0.00040 -3.08474 D28 -0.01374 -0.00000 -0.00052 0.00073 0.00021 -0.01353 D29 3.14099 0.00000 0.00076 0.00002 0.00078 -3.14142 D30 1.13459 0.00001 -0.00034 -0.00045 -0.00079 1.13380 D31 -0.97669 -0.00006 -0.00082 -0.00050 -0.00132 -0.97800 D32 -3.04352 -0.00004 0.00026 -0.00101 -0.00074 -3.04427 D33 -3.04810 0.00005 -0.00059 0.00017 -0.00041 -3.04851 D34 1.12380 -0.00002 -0.00106 0.00013 -0.00094 1.12286 D35 -0.94303 0.00001 0.00002 -0.00039 -0.00037 -0.94340 D36 -0.96645 0.00003 0.00018 -0.00084 -0.00066 -0.96712 D37 -3.07774 -0.00003 -0.00030 -0.00089 -0.00119 -3.07892 D38 1.13862 -0.00001 0.00078 -0.00140 -0.00062 1.13800 D39 -0.04261 0.00000 0.00033 0.00035 0.00067 -0.04193 D40 -3.13473 -0.00001 0.00047 -0.00044 0.00002 -3.13471 D41 1.99635 0.00000 0.00097 0.00023 0.00121 1.99756 D42 -1.09577 -0.00001 0.00112 -0.00056 0.00056 -1.09522 D43 -2.17592 0.00004 0.00017 0.00149 0.00166 -2.17426 D44 1.01514 0.00002 0.00032 0.00069 0.00101 1.01615 D45 0.10681 -0.00005 -0.00184 -0.00104 -0.00289 0.10392 D46 -3.02781 -0.00005 -0.00127 -0.00083 -0.00210 -3.02991 D47 -1.92535 0.00001 -0.00226 -0.00098 -0.00324 -1.92859 D48 1.22321 0.00002 -0.00169 -0.00077 -0.00245 1.22076 D49 2.24059 -0.00003 -0.00200 -0.00156 -0.00356 2.23702 D50 -0.89403 -0.00003 -0.00142 -0.00135 -0.00278 -0.89681 D51 -3.11351 -0.00002 0.00061 -0.00128 -0.00068 -3.11418 D52 -0.03279 -0.00003 0.00151 -0.00402 -0.00251 -0.03530 D53 -0.01929 0.00000 0.00050 -0.00052 -0.00004 -0.01933 D54 3.06142 -0.00001 0.00140 -0.00326 -0.00187 3.05955 D55 0.06445 0.00001 0.00011 -0.00065 -0.00054 0.06391 D56 -3.12709 0.00002 -0.00092 0.00183 0.00090 -3.12619 D57 -3.02880 -0.00001 0.00023 -0.00143 -0.00120 -3.03000 D58 0.06284 0.00000 -0.00080 0.00105 0.00024 0.06309 D59 -3.13917 -0.00002 0.00084 -0.00167 -0.00083 -3.14000 D60 -0.05265 -0.00000 0.00001 0.00010 0.00010 -0.05254 D61 0.06064 -0.00001 -0.00002 0.00090 0.00087 0.06152 D62 -3.13602 0.00001 -0.00085 0.00267 0.00181 -3.13421 D63 -3.11654 0.00002 -0.00091 0.00155 0.00064 -3.11590 D64 0.08698 0.00001 -0.00111 0.00202 0.00091 0.08789 D65 0.08090 -0.00000 -0.00006 -0.00025 -0.00031 0.08059 D66 -2.99877 -0.00000 -0.00026 0.00022 -0.00004 -2.99881 D67 -0.03692 0.00000 -0.00028 0.00078 0.00050 -0.03642 D68 3.04011 0.00001 -0.00007 0.00031 0.00023 3.04034 D69 3.05617 0.00001 -0.00032 0.00131 0.00098 3.05715 D70 -0.03450 -0.00001 0.00073 -0.00122 -0.00049 -0.03499 D71 0.06009 0.00002 0.00174 0.00193 0.00368 0.06377 D72 -3.13174 -0.00001 0.00133 -0.00034 0.00100 -3.13075 D73 -3.08835 0.00001 0.00118 0.00172 0.00290 -3.08545 D74 0.00300 -0.00001 0.00077 -0.00054 0.00023 0.00322 D75 0.00786 0.00002 0.00329 -0.00074 0.00256 0.01041 D76 3.13557 0.00002 0.00195 0.00000 0.00195 3.13753 D77 -3.12044 -0.00000 0.00033 -0.00052 -0.00019 -3.12062 D78 0.00728 -0.00001 -0.00101 0.00022 -0.00079 0.00649 D79 -3.01263 -0.00002 -0.00129 -0.00103 -0.00232 -3.01495 D80 0.12743 -0.00001 -0.00134 -0.00058 -0.00191 0.12551 D81 0.14361 -0.00001 0.00013 -0.00182 -0.00169 0.14193 D82 -2.99951 -0.00001 0.00009 -0.00137 -0.00128 -3.00079 D83 -3.13992 0.00000 -0.00019 0.00052 0.00034 -3.13958 D84 0.01156 0.00000 -0.00030 0.00065 0.00035 0.01192 D85 0.00320 -0.00000 -0.00014 0.00007 -0.00007 0.00313 D86 -3.12850 -0.00000 -0.00025 0.00020 -0.00005 -3.12855 D87 3.13892 -0.00000 0.00011 -0.00041 -0.00030 3.13862 D88 -0.00056 -0.00000 0.00020 -0.00064 -0.00044 -0.00100 D89 -0.00417 0.00000 0.00006 0.00004 0.00010 -0.00407 D90 3.13953 0.00000 0.00015 -0.00020 -0.00004 3.13949 D91 -0.00040 0.00000 0.00009 -0.00006 0.00004 -0.00036 D92 -3.13884 -0.00000 0.00004 -0.00007 -0.00003 -3.13887 D93 3.13152 0.00000 0.00020 -0.00018 0.00002 3.13154 D94 -0.00692 0.00000 0.00015 -0.00019 -0.00005 -0.00697 D95 -0.00150 -0.00000 0.00003 -0.00006 -0.00003 -0.00153 D96 3.14138 -0.00000 0.00005 -0.00023 -0.00018 3.14121 D97 3.13695 0.00000 0.00008 -0.00004 0.00004 3.13699 D98 -0.00335 -0.00000 0.00011 -0.00022 -0.00011 -0.00346 D99 0.00055 0.00000 -0.00010 0.00016 0.00006 0.00060 D100 -3.14130 -0.00000 -0.00004 0.00008 0.00004 -3.14126 D101 3.14085 0.00000 -0.00013 0.00033 0.00021 3.14105 D102 -0.00100 0.00000 -0.00007 0.00026 0.00019 -0.00082 D103 0.00232 -0.00000 0.00005 -0.00015 -0.00009 0.00223 D104 -3.14140 -0.00000 -0.00004 0.00009 0.00005 -3.14135 D105 -3.13902 -0.00000 -0.00000 -0.00007 -0.00007 -3.13909 D106 0.00045 0.00000 -0.00009 0.00016 0.00007 0.00051 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.024603 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-5.038889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114588 5.329105 7.718042 2 9 0 -0.383595 7.462272 1.424381 3 9 0 2.942235 10.186300 4.796503 4 8 0 2.679269 5.920634 5.017290 5 1 0 1.738567 5.734661 4.907039 6 7 0 5.279743 6.047723 1.650410 7 7 0 4.962603 8.113267 2.514588 8 7 0 4.772665 7.161851 3.470654 9 7 0 1.870171 7.713273 8.753003 10 7 0 -0.040900 9.167534 15.981659 11 6 0 5.261643 7.396108 1.447147 12 6 0 4.965967 5.938312 2.928285 13 6 0 4.404079 7.524319 4.824487 14 6 0 2.886016 7.323061 5.118644 15 6 0 1.992012 8.119686 4.096079 16 6 0 1.166099 7.431258 3.198290 17 6 0 0.412927 8.152830 2.285449 18 6 0 0.398724 9.547284 2.266084 19 6 0 1.244866 10.205025 3.134654 20 6 0 2.030219 9.512513 4.006321 21 6 0 2.537864 7.831715 6.467397 22 6 0 2.172396 7.112328 7.590395 23 6 0 1.687400 5.493715 9.352617 24 6 0 1.609229 6.840279 9.737821 25 6 0 1.257366 7.321380 11.087533 26 6 0 1.126856 6.438731 12.170352 27 6 0 0.793128 6.907353 13.432408 28 6 0 0.582842 8.278999 13.634666 29 6 0 0.713055 9.170335 12.559223 30 6 0 1.048101 8.692516 11.301429 31 6 0 0.238122 8.765927 14.934462 32 1 0 5.479778 7.856837 0.495720 33 1 0 4.868012 5.024935 3.492828 34 1 0 1.132307 6.351624 3.148022 35 1 0 -0.308320 10.061962 1.621244 36 1 0 2.562106 8.905752 6.605106 37 1 0 1.504093 4.618592 9.956858 38 1 0 1.293551 5.376647 12.041057 39 1 0 0.697154 6.218892 14.262418 40 1 0 0.551108 10.229559 12.714869 41 1 0 1.149295 9.378008 10.470626 42 1 0 4.680540 8.564401 4.971344 43 1 0 4.961117 6.898495 5.523593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.099401 0.000000 3 F 5.728240 5.463761 0.000000 4 O 2.821848 4.966566 4.279464 0.000000 5 H 2.864892 4.429122 4.612823 0.965226 0.000000 6 N 6.881189 5.841698 5.699971 4.256113 4.821158 7 N 6.552760 5.494923 3.685985 4.035439 4.666476 8 N 5.335225 5.555584 3.775665 2.883576 3.647715 9 N 2.610583 7.671452 4.787387 4.221818 4.327086 10 N 9.363068 14.660823 11.620874 11.754108 11.730232 11 C 7.314409 5.645671 4.937915 4.646677 5.209925 12 C 5.607429 5.762118 5.062720 3.097297 3.791181 13 C 4.293413 5.872511 3.037090 2.363038 3.211643 14 C 3.365684 4.935313 2.881852 1.421204 1.970897 15 C 4.573946 3.635062 2.380002 2.481286 2.531845 16 C 5.074133 2.355689 3.646807 2.807210 2.475072 17 C 6.354694 1.361160 4.103387 4.193085 3.804943 18 C 7.103595 2.380706 3.644284 5.091425 4.827620 19 C 6.748218 3.619339 2.375532 4.894675 4.834175 20 C 5.593290 4.086123 1.382082 3.787469 3.894679 21 C 2.829546 5.839814 2.915386 2.403130 2.733355 22 C 1.788720 6.683957 4.224665 2.880611 3.047389 23 C 1.697476 8.427406 6.659816 4.467787 4.452397 24 C 2.572653 8.571552 6.114686 4.926879 4.957376 25 C 4.007176 9.802505 7.115027 6.389972 6.399042 26 C 4.693608 10.899771 8.468384 7.337895 7.322952 27 C 6.073805 12.078300 9.484146 8.680170 8.657424 28 C 6.786351 12.275672 9.344392 9.176931 9.164106 29 C 6.336906 11.318341 8.140102 8.444365 8.450530 30 C 5.028975 10.055811 6.937809 7.059351 7.079116 31 C 8.210335 13.587066 10.588102 10.602131 10.582492 32 H 8.359178 5.949558 5.510196 5.660065 6.161171 33 H 5.052355 6.148045 5.661084 2.813691 3.506726 34 H 4.784924 2.549988 4.549512 2.464347 1.960187 35 H 8.089583 2.608219 4.545749 6.132651 5.806180 36 H 3.772440 6.131942 2.248410 3.383167 3.690186 37 H 2.426897 9.189834 7.726376 5.241724 5.176993 38 H 4.400548 10.948811 8.850677 7.179793 7.156845 39 H 6.754976 12.943308 10.506392 9.459922 9.425611 40 H 7.171276 11.662190 8.271631 9.074614 9.087155 41 H 4.990203 9.373065 6.005301 6.635746 6.676430 42 H 4.959395 6.280215 2.383869 3.316128 4.082496 43 H 3.921902 6.759240 3.926094 2.533651 3.481304 6 7 8 9 10 6 N 0.000000 7 N 2.261383 0.000000 8 N 2.193558 1.362105 0.000000 9 N 8.052705 6.974306 6.052417 0.000000 10 N 15.602152 14.405156 13.554277 7.617121 0.000000 11 C 1.363740 1.320292 2.094888 8.060906 15.572635 12 C 1.320375 2.213952 1.352249 6.830943 14.348769 13 C 3.608585 2.448354 1.449173 4.678635 12.121901 14 C 4.402847 3.423119 2.510241 3.793780 11.400615 15 C 4.591677 3.365347 3.006765 4.676212 12.103625 16 C 4.607838 3.917400 3.626856 5.606254 12.957084 17 C 5.340472 4.555614 4.625372 6.644247 13.741243 18 C 6.037411 4.790319 5.125685 6.899918 13.727872 19 C 5.980500 4.310627 4.671100 6.177838 12.952804 20 C 5.302310 3.575197 3.651516 5.078767 12.158013 21 C 5.822705 4.645786 3.797832 2.384080 9.947644 22 C 6.787666 5.878005 4.871973 1.343180 8.918288 23 C 8.516798 8.021698 6.848287 2.306379 7.773555 24 C 8.916671 8.064781 7.027668 1.341669 6.864733 25 C 10.337359 9.372899 8.390448 2.445228 5.389458 26 C 11.316737 10.523820 9.460421 3.722264 4.830743 27 C 12.636620 11.748938 10.730239 4.868918 3.507520 28 C 13.063761 11.952652 11.050330 5.080147 2.585909 29 C 12.231416 10.957679 10.154631 4.236657 3.504501 30 C 10.864800 9.636774 8.805473 2.851174 4.828677 31 C 14.466258 13.304133 12.431977 6.479360 1.155752 32 H 2.155509 2.099775 3.135801 9.012913 16.492730 33 H 2.147119 3.240940 2.139156 6.624473 14.043840 34 H 4.420002 4.263307 3.743363 5.815010 13.191209 35 H 6.880510 5.690176 6.135746 7.818193 14.390727 36 H 6.332685 4.808613 4.213379 2.552301 9.734676 37 H 9.235530 8.919720 7.695620 3.340708 7.705719 38 H 11.149242 10.569041 9.420350 4.074753 5.628493 39 H 13.419842 12.640973 11.574158 5.827761 3.492134 40 H 12.738524 11.313077 10.615455 4.875244 3.485727 41 H 10.293085 8.912879 8.187782 2.498246 5.642017 42 H 4.209669 2.513708 2.056138 4.787853 11.995117 43 H 3.978301 3.244962 2.078323 4.543886 11.812700 11 12 13 14 15 11 C 0.000000 12 C 2.099134 0.000000 13 C 3.486872 2.535098 0.000000 14 C 4.373652 3.322861 1.559342 0.000000 15 C 4.269765 3.868662 2.589035 1.574640 0.000000 16 C 4.454348 4.091551 3.624595 2.580228 1.400747 17 C 4.978496 5.103675 4.771900 3.851191 2.402704 18 C 5.380167 5.858575 5.165334 4.389861 2.815224 19 C 5.183839 5.665159 4.474633 3.864622 2.414789 20 C 4.633642 4.749284 3.202737 2.600644 1.396239 21 C 5.728144 4.691053 2.505275 1.482927 2.450312 22 C 6.882112 5.560362 3.577764 2.581320 3.641092 23 C 8.882048 7.226252 5.657532 4.765471 5.883851 24 C 9.076582 7.645326 5.693851 4.816644 5.797642 25 C 10.439198 9.068623 7.012042 6.187094 7.075127 26 C 11.532569 10.020229 8.116676 7.321425 8.292647 27 C 12.800508 11.344084 9.354995 8.583220 9.490739 28 C 13.084582 11.803271 9.632790 8.873616 9.643432 29 C 12.137371 11.013092 8.726922 7.968463 8.623480 30 C 10.795438 9.645976 7.387696 6.593949 7.289456 31 C 14.457518 13.209702 11.004926 10.268568 10.998378 32 H 1.079383 3.140400 4.472798 5.327659 5.019580 33 H 3.156298 1.078221 2.869751 3.442814 4.267642 34 H 4.586429 3.862132 3.858787 2.811144 2.182647 35 H 6.177506 6.821360 6.237555 5.471486 3.897278 36 H 6.014239 5.301252 2.910640 2.195313 2.690376 37 H 9.708189 7.945254 6.572244 5.712458 6.844300 38 H 11.491514 9.840971 8.146580 7.365071 8.434144 39 H 13.654727 12.114622 10.223501 9.466726 10.423249 40 H 12.537110 11.562137 9.188136 8.461806 8.989511 41 H 10.112492 9.126083 6.775593 5.990218 6.551976 42 H 3.757998 3.339446 1.086171 2.186994 2.862174 43 H 4.117687 2.767236 1.091191 2.156452 3.513501 16 17 18 19 20 16 C 0.000000 17 C 1.386078 0.000000 18 C 2.436276 1.394660 0.000000 19 C 2.775615 2.371661 1.379490 0.000000 20 C 2.394001 2.725026 2.385667 1.362408 0.000000 21 C 3.567795 4.701825 5.016984 4.290876 3.023191 22 C 4.517182 5.685141 6.117451 5.502610 4.315865 23 C 6.473142 7.657678 8.265050 7.813792 6.697100 24 C 6.581115 7.661055 8.038659 7.419979 6.337835 25 C 7.890535 8.881501 9.138373 8.459542 7.452646 26 C 9.026879 10.057790 10.406142 9.789930 8.770154 27 C 10.254304 11.222765 11.480922 10.822313 9.857402 28 C 10.486982 11.351190 11.440590 10.695705 9.814351 29 C 9.531879 10.328399 10.304834 9.496100 8.660494 30 C 8.201558 9.054424 9.098888 8.307985 7.406453 31 C 11.848216 12.665069 12.693467 11.929795 11.099247 32 H 5.108114 5.381795 5.639939 5.514748 5.192788 33 H 4.425076 5.575775 6.475421 6.331572 5.334332 34 H 1.081331 2.122706 3.395320 3.855067 3.396195 35 H 3.403173 2.146194 1.086565 2.173307 3.385151 36 H 3.966026 4.883165 4.890695 3.932845 2.721167 37 H 7.328271 8.516571 9.201187 8.821445 7.722445 38 H 9.079218 10.181089 10.665131 10.131121 9.066700 39 H 11.140227 12.135431 12.453083 11.832852 10.854148 40 H 9.938510 10.635069 10.472145 9.605333 8.862321 41 H 7.528412 8.309056 8.240541 7.383060 6.525439 42 H 4.096221 5.059243 5.159306 4.227166 2.975633 43 H 4.482525 5.722321 6.200232 5.518215 4.210151 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.809728 2.441425 0.000000 24 C 3.541324 2.236650 1.402757 0.000000 25 C 4.821387 3.620905 2.556408 1.475462 0.000000 26 C 6.037801 4.745829 3.024383 2.512197 1.403068 27 C 7.239470 6.006123 4.409398 3.784243 2.425980 28 C 7.442575 6.357753 5.226261 4.278877 2.803552 29 C 6.498629 5.572641 4.974857 3.767307 2.425032 30 C 5.131105 4.187220 3.799856 2.488075 1.403409 31 C 8.823421 7.772460 6.630594 5.709040 4.233727 32 H 6.657058 7.863046 9.920238 10.071294 11.414989 33 H 4.706980 5.330441 6.683799 7.274274 8.717222 34 H 3.896730 4.625487 6.288174 6.625080 7.999493 35 H 6.046483 7.105284 9.199234 8.940640 9.978616 36 H 1.083101 2.083036 4.467206 3.871440 4.929982 37 H 4.854809 3.502212 1.079142 2.234933 2.940130 38 H 6.216217 4.857299 2.719656 2.747139 2.166219 39 H 8.170175 6.891332 5.060891 4.657251 3.407230 40 H 6.980527 6.213368 5.918118 4.633536 3.406542 41 H 4.510542 3.804704 4.077650 2.681158 2.149877 42 H 2.714050 3.906243 6.130544 5.926622 7.118356 43 H 2.762937 3.477695 5.229920 5.385003 6.697315 26 27 28 29 30 26 C 0.000000 27 C 1.386999 0.000000 28 C 2.413867 1.402334 0.000000 29 C 2.790002 2.426921 1.402858 0.000000 30 C 2.416770 2.791575 2.414841 1.386583 0.000000 31 C 3.721021 2.453262 1.430175 2.455782 3.722954 32 H 12.540175 13.792176 14.028190 13.037448 11.709034 33 H 9.554815 10.906119 11.480788 10.800348 9.434888 34 H 9.022752 10.304973 10.676441 9.833189 8.483213 35 H 11.245942 12.274703 12.177661 11.021687 9.870220 36 H 6.254446 7.330411 7.329735 6.240232 4.938939 37 H 2.890462 4.221771 5.270062 5.302491 4.314239 38 H 1.082833 2.128226 3.386495 3.872666 3.406213 39 H 2.147024 1.082638 2.156659 3.407659 3.874202 40 H 3.872772 3.407417 2.156785 1.082779 2.146466 41 H 3.395426 3.873389 3.397034 2.143752 1.081837 42 H 8.304990 9.457664 9.587791 8.583939 7.299384 43 H 7.687155 8.939887 9.320118 8.526863 7.205109 31 32 33 34 35 31 C 0.000000 32 H 15.387615 0.000000 33 H 12.897360 4.168523 0.000000 34 H 12.064352 5.310450 3.979256 0.000000 35 H 13.387310 6.295353 7.461158 4.262988 0.000000 36 H 8.648620 6.851105 5.483085 4.529826 5.866434 37 H 6.601486 10.761293 7.298269 7.035756 10.119168 38 H 4.579623 12.528793 9.272145 8.947773 11.536493 39 H 2.673900 14.665549 11.610584 11.123703 13.250639 40 H 2.677083 13.387651 11.435463 10.339281 11.128127 41 H 4.596816 10.980245 9.025949 7.923371 8.994665 42 H 10.910519 4.601156 3.840439 4.561890 6.193108 43 H 10.693851 5.144602 2.764579 4.538963 7.280303 36 37 38 39 40 36 H 0.000000 37 H 5.543768 0.000000 38 H 6.604042 2.227748 0.000000 39 H 8.326565 4.663686 2.449390 0.000000 40 H 6.567022 6.324378 4.955402 4.301359 0.000000 41 H 4.142620 4.800195 4.300925 4.956020 2.473781 42 H 2.696937 7.107360 8.462524 10.377516 8.932365 43 H 3.309685 6.066532 7.631802 9.747323 9.069654 41 42 43 41 H 0.000000 42 H 6.585875 0.000000 43 H 6.719457 1.777342 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3079436 0.0579304 0.0547395 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9745371662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.72D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.003840 -0.002722 0.002587 Rot= 1.000000 0.000071 -0.000011 -0.000138 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3480 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1957 1831. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11452871 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0033 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 -0.000262616 -0.000034978 -0.000080061 2 9 0.000035857 -0.000019174 0.000049001 3 9 -0.000095322 -0.000002595 -0.000181129 4 8 -0.000025458 -0.000267388 0.000124104 5 1 0.000122285 0.000069129 -0.000025046 6 7 -0.000018564 -0.000319067 -0.000102997 7 7 -0.000078231 0.000327656 0.000064793 8 7 0.000052945 0.000022239 -0.000250357 9 7 -0.000049493 0.000056240 -0.000247771 10 7 -0.000004639 -0.000297242 0.000195311 11 6 -0.000017655 -0.000117398 0.000446094 12 6 0.000046912 -0.000002766 -0.000174692 13 6 0.000007732 0.000075146 0.000008979 14 6 -0.000109027 0.000034586 -0.000068086 15 6 -0.000086944 -0.000054901 -0.000078512 16 6 0.000059841 0.000067518 0.000023067 17 6 -0.000040564 -0.000225090 -0.000110595 18 6 -0.000027624 0.000326394 0.000001568 19 6 0.000018090 -0.000135800 -0.000001269 20 6 0.000045009 0.000237070 0.000175075 21 6 0.000108943 -0.000022850 -0.000023739 22 6 0.000163932 0.000033726 0.000168840 23 6 0.000190227 0.000021829 0.000098534 24 6 -0.000089140 -0.000157321 0.000033078 25 6 -0.000035417 0.000001063 0.000022354 26 6 0.000026450 -0.000169482 0.000009837 27 6 0.000002887 -0.000089403 0.000042173 28 6 0.000014337 -0.000393684 0.000142727 29 6 -0.000018972 0.000209296 0.000004225 30 6 -0.000005063 0.000097430 0.000046798 31 6 0.000013573 0.000630817 -0.000409826 32 1 -0.000034536 -0.000039496 0.000104928 33 1 0.000025742 0.000071562 -0.000037148 34 1 -0.000031068 0.000047266 0.000018675 35 1 0.000036225 -0.000044080 0.000045374 36 1 -0.000019130 -0.000024591 0.000020644 37 1 0.000033083 0.000047016 -0.000044389 38 1 -0.000022613 0.000098803 0.000015116 39 1 0.000013582 0.000030661 -0.000080373 40 1 0.000016332 -0.000071997 -0.000027576 41 1 -0.000020499 -0.000023095 0.000077803 42 1 0.000044100 -0.000005988 0.000046653 43 1 0.000014488 0.000012939 -0.000042188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630817 RMS 0.000135169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756641 RMS 0.000090754 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.44D-06 DEPred=-5.04D-06 R=-4.84D-01 Trust test=-4.84D-01 RLast= 2.30D-02 DXMaxT set to 7.85D-02 ITU= -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00229 0.00477 0.00853 0.01057 0.01086 Eigenvalues --- 0.01190 0.01455 0.01511 0.01611 0.01690 Eigenvalues --- 0.01746 0.01760 0.01777 0.01974 0.02046 Eigenvalues --- 0.02054 0.02074 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02162 0.02183 0.02189 0.02192 Eigenvalues --- 0.02214 0.02221 0.02234 0.02289 0.02299 Eigenvalues --- 0.02398 0.02453 0.02481 0.02501 0.03262 Eigenvalues --- 0.04304 0.04442 0.05439 0.06281 0.06896 Eigenvalues --- 0.07396 0.07804 0.09513 0.12863 0.13814 Eigenvalues --- 0.15599 0.15980 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16018 0.16129 Eigenvalues --- 0.16203 0.17039 0.20447 0.22029 0.22101 Eigenvalues --- 0.22190 0.22945 0.23424 0.23496 0.23665 Eigenvalues --- 0.23753 0.23950 0.24702 0.24964 0.24980 Eigenvalues --- 0.24996 0.25000 0.25089 0.25389 0.25667 Eigenvalues --- 0.25755 0.26492 0.26775 0.27897 0.33561 Eigenvalues --- 0.33874 0.34446 0.34594 0.35146 0.35203 Eigenvalues --- 0.35273 0.35523 0.35542 0.35588 0.35704 Eigenvalues --- 0.35755 0.35836 0.36042 0.36111 0.36776 Eigenvalues --- 0.38938 0.41006 0.41430 0.41778 0.42160 Eigenvalues --- 0.42562 0.43010 0.43516 0.45002 0.45213 Eigenvalues --- 0.45552 0.46060 0.46433 0.46785 0.47204 Eigenvalues --- 0.48135 0.48811 0.49416 0.51074 0.51979 Eigenvalues --- 0.52717 0.53246 0.53797 0.54525 0.55448 Eigenvalues --- 0.59756 0.65461 1.30724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.14243562D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32718 0.00192 0.23123 0.15893 0.03993 En-DIIS coefs: 0.00000 0.00000 0.24082 Iteration 1 RMS(Cart)= 0.01009428 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38019 0.00002 0.00167 -0.00149 0.00018 3.38037 R2 3.20776 -0.00001 0.00350 -0.00370 -0.00020 3.20756 R3 2.57222 -0.00004 -0.00263 0.00279 0.00016 2.57238 R4 2.61176 -0.00017 -0.00547 0.00771 0.00224 2.61399 R5 1.82401 -0.00013 0.00026 -0.00037 -0.00011 1.82391 R6 2.68569 0.00017 0.00193 -0.00212 -0.00019 2.68549 R7 2.57710 0.00009 0.00018 -0.00036 -0.00018 2.57692 R8 2.49515 -0.00024 -0.00131 0.00098 -0.00033 2.49482 R9 2.57401 -0.00020 0.00002 -0.00011 -0.00009 2.57392 R10 2.49499 -0.00003 -0.00036 0.00039 0.00003 2.49503 R11 2.55538 0.00011 0.00103 -0.00077 0.00026 2.55564 R12 2.73854 -0.00004 -0.00102 0.00070 -0.00032 2.73822 R13 2.53824 -0.00011 -0.00146 0.00178 0.00033 2.53857 R14 2.53539 0.00013 0.00213 -0.00296 -0.00083 2.53456 R15 2.18405 0.00008 -0.00000 -0.00007 -0.00007 2.18399 R16 2.03974 -0.00012 -0.00003 0.00007 0.00004 2.03978 R17 2.03754 -0.00008 0.00011 -0.00001 0.00010 2.03764 R18 2.94673 0.00004 -0.00022 -0.00033 -0.00055 2.94618 R19 2.05257 0.00001 0.00019 -0.00019 -0.00001 2.05256 R20 2.06205 -0.00003 0.00026 -0.00021 0.00006 2.06211 R21 2.97564 0.00018 0.00122 -0.00150 -0.00028 2.97535 R22 2.80233 -0.00006 -0.00095 0.00178 0.00083 2.80316 R23 2.64703 -0.00005 -0.00040 0.00105 0.00066 2.64769 R24 2.63851 0.00019 0.00039 -0.00018 0.00020 2.63871 R25 2.61931 -0.00001 0.00039 -0.00040 -0.00000 2.61931 R26 2.04342 -0.00005 0.00021 -0.00004 0.00018 2.04360 R27 2.63553 0.00018 0.00131 -0.00172 -0.00041 2.63511 R28 2.60686 -0.00006 -0.00325 0.00373 0.00047 2.60733 R29 2.05331 -0.00007 -0.00000 0.00016 0.00016 2.05347 R30 2.57458 -0.00004 -0.00096 0.00082 -0.00015 2.57443 R31 2.61316 -0.00002 0.00121 -0.00166 -0.00045 2.61271 R32 2.04676 -0.00002 -0.00007 -0.00000 -0.00007 2.04670 R33 2.65083 -0.00005 -0.00253 0.00311 0.00058 2.65141 R34 2.03928 -0.00007 0.00009 -0.00000 0.00009 2.03937 R35 2.78822 0.00005 0.00009 -0.00006 0.00002 2.78824 R36 2.65141 0.00003 0.00007 -0.00020 -0.00013 2.65129 R37 2.65206 0.00010 -0.00005 0.00023 0.00018 2.65224 R38 2.62105 -0.00004 -0.00002 -0.00010 -0.00013 2.62092 R39 2.04626 -0.00010 0.00026 -0.00006 0.00020 2.04646 R40 2.65003 0.00006 0.00008 -0.00002 0.00006 2.65008 R41 2.04589 -0.00008 0.00025 -0.00009 0.00016 2.04605 R42 2.65102 0.00002 -0.00002 0.00000 -0.00002 2.65100 R43 2.70264 -0.00008 -0.00014 0.00011 -0.00003 2.70261 R44 2.62026 -0.00009 0.00007 -0.00020 -0.00013 2.62013 R45 2.04616 -0.00008 0.00024 -0.00007 0.00016 2.04632 R46 2.04438 -0.00008 0.00017 -0.00011 0.00006 2.04443 A1 1.55097 -0.00002 -0.00063 0.00054 -0.00009 1.55088 A2 1.91777 -0.00008 -0.00082 0.00151 0.00069 1.91845 A3 1.79572 -0.00030 -0.00158 0.00150 -0.00008 1.79563 A4 1.79226 -0.00034 -0.00165 0.00126 -0.00039 1.79187 A5 1.90768 0.00018 0.00016 0.00001 0.00017 1.90786 A6 2.11354 -0.00011 -0.00105 0.00101 -0.00004 2.11349 A7 2.26188 -0.00007 0.00087 -0.00099 -0.00012 2.26176 A8 1.96925 -0.00003 0.00034 -0.00032 0.00003 1.96928 A9 2.00377 0.00038 0.00225 -0.00188 0.00037 2.00413 A10 2.15404 -0.00018 -0.00124 0.00123 -0.00001 2.15403 A11 2.12535 -0.00020 -0.00101 0.00065 -0.00036 2.12500 A12 1.92535 0.00008 0.00082 -0.00089 -0.00007 1.92528 A13 2.21245 -0.00004 -0.00035 0.00002 -0.00033 2.21211 A14 2.14539 -0.00004 -0.00047 0.00087 0.00040 2.14579 A15 1.97312 -0.00005 0.00091 -0.00092 -0.00001 1.97311 A16 1.87662 0.00004 -0.00025 0.00094 0.00069 1.87731 A17 1.90206 -0.00003 0.00061 -0.00138 -0.00077 1.90130 A18 1.92397 0.00003 -0.00007 0.00068 0.00061 1.92458 A19 1.87768 0.00004 -0.00000 -0.00047 -0.00047 1.87721 A20 1.90989 -0.00003 -0.00126 0.00119 -0.00007 1.90982 A21 1.82919 -0.00004 -0.00082 0.00041 -0.00041 1.82879 A22 1.95015 0.00006 -0.00089 0.00144 0.00055 1.95070 A23 1.94893 -0.00003 -0.00150 0.00042 -0.00108 1.94785 A24 1.94435 0.00004 -0.00184 0.00365 0.00183 1.94617 A25 1.93463 -0.00002 0.00096 -0.00011 0.00085 1.93548 A26 1.85857 -0.00001 0.00390 -0.00555 -0.00164 1.85693 A27 2.09710 -0.00011 -0.00040 0.00036 -0.00004 2.09706 A28 2.13044 0.00016 -0.00143 0.00274 0.00132 2.13176 A29 2.05466 -0.00006 0.00172 -0.00294 -0.00121 2.05345 A30 2.07904 0.00010 0.00209 -0.00225 -0.00013 2.07891 A31 2.13995 -0.00004 -0.00148 0.00283 0.00136 2.14131 A32 2.06255 -0.00006 -0.00073 -0.00059 -0.00132 2.06123 A33 2.06063 -0.00004 0.00108 -0.00126 -0.00018 2.06045 A34 2.08577 0.00009 0.00087 -0.00116 -0.00030 2.08547 A35 2.13553 -0.00005 -0.00200 0.00248 0.00049 2.13602 A36 2.05075 -0.00005 -0.00362 0.00418 0.00056 2.05131 A37 2.08113 0.00001 0.00178 -0.00188 -0.00010 2.08103 A38 2.14951 0.00004 0.00173 -0.00223 -0.00049 2.14902 A39 2.11070 0.00011 0.00910 -0.01079 -0.00172 2.10898 A40 2.05740 0.00015 0.00382 -0.00451 -0.00068 2.05672 A41 2.09252 -0.00010 0.00348 -0.00487 -0.00138 2.09115 A42 2.13225 -0.00005 -0.00742 0.00948 0.00205 2.13429 A43 2.24239 -0.00004 -0.00037 -0.00010 -0.00048 2.24191 A44 2.03815 0.00005 0.00139 -0.00153 -0.00013 2.03801 A45 2.00263 -0.00001 -0.00101 0.00160 0.00059 2.00322 A46 1.95734 0.00004 0.00002 -0.00004 -0.00001 1.95733 A47 2.19583 -0.00002 -0.00042 0.00039 -0.00003 2.19580 A48 2.12897 -0.00002 0.00048 -0.00045 0.00004 2.12901 A49 1.95147 0.00002 -0.00008 0.00007 -0.00000 1.95146 A50 2.09819 -0.00003 -0.00047 0.00082 0.00035 2.09855 A51 2.23348 0.00000 0.00052 -0.00088 -0.00036 2.23312 A52 1.99567 -0.00002 0.00032 -0.00024 0.00007 1.99575 A53 2.10097 0.00005 -0.00121 0.00142 0.00021 2.10118 A54 2.18645 -0.00003 0.00088 -0.00116 -0.00028 2.18618 A55 2.12120 -0.00008 0.00047 -0.00023 0.00023 2.12144 A56 2.08696 0.00005 0.00014 -0.00024 -0.00010 2.08686 A57 2.07502 0.00002 -0.00061 0.00048 -0.00013 2.07489 A58 2.10838 -0.00004 0.00038 -0.00037 0.00002 2.10840 A59 2.10663 0.00002 -0.00038 0.00052 0.00014 2.10677 A60 2.06813 0.00001 -0.00001 -0.00015 -0.00016 2.06797 A61 2.09185 -0.00002 0.00028 -0.00008 0.00019 2.09204 A62 2.09910 -0.00002 0.00003 -0.00016 -0.00013 2.09897 A63 2.09223 0.00004 -0.00031 0.00024 -0.00006 2.09217 A64 2.09091 0.00007 -0.00072 0.00048 -0.00025 2.09067 A65 2.09467 0.00011 0.00034 -0.00006 0.00028 2.09495 A66 2.09760 -0.00019 0.00038 -0.00041 -0.00003 2.09757 A67 2.09311 -0.00006 0.00049 -0.00037 0.00012 2.09322 A68 2.09148 0.00005 -0.00033 0.00026 -0.00007 2.09140 A69 2.09860 0.00001 -0.00016 0.00011 -0.00004 2.09856 A70 2.10710 0.00002 0.00018 -0.00013 0.00005 2.10715 A71 2.08068 0.00002 -0.00044 0.00033 -0.00011 2.08056 A72 2.09541 -0.00005 0.00026 -0.00020 0.00006 2.09547 A73 3.14914 -0.00076 -0.00524 -0.00741 -0.01264 3.13650 A74 3.14143 0.00000 0.00003 0.00035 0.00038 3.14181 D1 -0.00386 -0.00013 -0.00232 0.00079 -0.00153 -0.00539 D2 3.08927 -0.00006 -0.00037 -0.00128 -0.00164 3.08762 D3 -0.00349 0.00013 0.00172 -0.00007 0.00165 -0.00184 D4 3.12847 0.00004 -0.00054 0.00150 0.00096 3.12943 D5 -2.82933 -0.00002 -0.00462 0.01493 0.01032 -2.81902 D6 -0.72136 0.00004 -0.00781 0.02037 0.01257 -0.70879 D7 1.35824 0.00005 -0.00446 0.01458 0.01012 1.36836 D8 0.00354 -0.00003 -0.00024 -0.00014 -0.00039 0.00316 D9 3.13740 0.00001 0.00028 -0.00027 0.00000 3.13741 D10 -0.00364 0.00002 -0.00002 0.00026 0.00024 -0.00340 D11 3.13762 0.00002 -0.00025 0.00019 -0.00006 3.13756 D12 -0.00048 -0.00001 -0.00039 0.00020 -0.00018 -0.00067 D13 -3.12905 -0.00001 0.00121 -0.00198 -0.00077 -3.12981 D14 -0.00193 0.00003 0.00039 -0.00004 0.00036 -0.00157 D15 -3.13593 -0.00001 -0.00012 0.00009 -0.00003 -3.13596 D16 0.00275 -0.00001 0.00027 -0.00031 -0.00004 0.00271 D17 -3.13853 -0.00001 0.00049 -0.00024 0.00025 -3.13828 D18 3.12987 -0.00001 -0.00153 0.00214 0.00061 3.13047 D19 -0.01142 -0.00001 -0.00131 0.00221 0.00090 -0.01052 D20 1.77020 0.00001 0.00339 -0.00590 -0.00251 1.76769 D21 -0.35747 -0.00002 0.00308 -0.00683 -0.00375 -0.36122 D22 -2.42603 0.00000 0.00439 -0.00803 -0.00364 -2.42967 D23 -1.35543 0.00001 0.00536 -0.00859 -0.00323 -1.35866 D24 2.80009 -0.00002 0.00505 -0.00952 -0.00447 2.79562 D25 0.73152 0.00000 0.00636 -0.01072 -0.00436 0.72717 D26 0.01052 0.00010 0.00229 -0.00131 0.00098 0.01150 D27 -3.08474 0.00003 0.00045 0.00064 0.00109 -3.08365 D28 -0.01353 -0.00000 -0.00099 0.00129 0.00030 -0.01322 D29 -3.14142 -0.00003 -0.00057 0.00035 -0.00022 3.14154 D30 1.13380 0.00002 0.00114 -0.00476 -0.00362 1.13018 D31 -0.97800 -0.00005 0.00370 -0.00873 -0.00502 -0.98303 D32 -3.04427 -0.00005 -0.00064 -0.00406 -0.00470 -3.04896 D33 -3.04851 0.00006 0.00138 -0.00370 -0.00232 -3.05083 D34 1.12286 -0.00001 0.00394 -0.00766 -0.00372 1.11914 D35 -0.94340 -0.00002 -0.00040 -0.00300 -0.00339 -0.94679 D36 -0.96712 0.00006 -0.00018 -0.00215 -0.00234 -0.96945 D37 -3.07892 -0.00001 0.00238 -0.00612 -0.00374 -3.08266 D38 1.13800 -0.00001 -0.00196 -0.00145 -0.00341 1.13459 D39 -0.04193 0.00001 -0.00891 0.01147 0.00256 -0.03937 D40 -3.13471 0.00000 -0.00660 0.00746 0.00086 -3.13385 D41 1.99756 0.00003 -0.01167 0.01526 0.00359 2.00114 D42 -1.09522 0.00002 -0.00936 0.01125 0.00188 -1.09333 D43 -2.17426 0.00002 -0.00909 0.01373 0.00464 -2.16962 D44 1.01615 0.00001 -0.00678 0.00971 0.00294 1.01909 D45 0.10392 -0.00008 0.01099 -0.02046 -0.00947 0.09445 D46 -3.02991 -0.00007 0.00889 -0.01578 -0.00689 -3.03681 D47 -1.92859 -0.00000 0.01235 -0.02117 -0.00884 -1.93742 D48 1.22076 0.00001 0.01025 -0.01649 -0.00625 1.21451 D49 2.23702 -0.00004 0.01154 -0.02208 -0.01052 2.22650 D50 -0.89681 -0.00002 0.00944 -0.01739 -0.00794 -0.90475 D51 -3.11418 -0.00001 0.00088 -0.00197 -0.00108 -3.11527 D52 -0.03530 0.00001 -0.00092 -0.00204 -0.00296 -0.03827 D53 -0.01933 0.00000 -0.00142 0.00202 0.00061 -0.01872 D54 3.05955 0.00002 -0.00323 0.00195 -0.00127 3.05828 D55 0.06391 0.00006 0.00199 -0.00064 0.00136 0.06526 D56 -3.12619 -0.00000 -0.00059 0.00174 0.00116 -3.12503 D57 -3.03000 0.00005 0.00430 -0.00464 -0.00033 -3.03033 D58 0.06309 -0.00000 0.00172 -0.00226 -0.00052 0.06256 D59 -3.14000 0.00001 0.00109 -0.00136 -0.00027 -3.14026 D60 -0.05254 -0.00001 -0.00010 -0.00011 -0.00021 -0.05275 D61 0.06152 -0.00001 0.00285 -0.00142 0.00143 0.06295 D62 -3.13421 -0.00002 0.00165 -0.00017 0.00149 -3.13272 D63 -3.11590 -0.00001 -0.00040 0.00027 -0.00012 -3.11602 D64 0.08789 -0.00001 0.00130 -0.00080 0.00050 0.08840 D65 0.08059 0.00001 0.00081 -0.00099 -0.00018 0.08041 D66 -2.99881 0.00001 0.00251 -0.00206 0.00044 -2.99836 D67 -0.03642 -0.00001 -0.00041 0.00066 0.00025 -0.03617 D68 3.04034 -0.00001 -0.00218 0.00180 -0.00038 3.03995 D69 3.05715 -0.00004 -0.00352 0.00342 -0.00009 3.05706 D70 -0.03499 0.00001 -0.00089 0.00097 0.00008 -0.03491 D71 0.06377 -0.00008 -0.00533 0.00885 0.00352 0.06729 D72 -3.13075 0.00001 -0.00321 0.00660 0.00339 -3.12735 D73 -3.08545 -0.00009 -0.00326 0.00424 0.00098 -3.08447 D74 0.00322 -0.00001 -0.00114 0.00199 0.00085 0.00407 D75 0.01041 -0.00010 -0.00085 -0.00066 -0.00150 0.00891 D76 3.13753 -0.00008 -0.00131 0.00037 -0.00094 3.13658 D77 -3.12062 -0.00001 0.00164 -0.00239 -0.00076 -3.12138 D78 0.00649 0.00002 0.00117 -0.00137 -0.00020 0.00630 D79 -3.01495 0.00001 0.00337 -0.00683 -0.00346 -3.01841 D80 0.12551 0.00000 0.00323 -0.00646 -0.00323 0.12228 D81 0.14193 -0.00002 0.00384 -0.00789 -0.00405 0.13788 D82 -3.00079 -0.00003 0.00371 -0.00753 -0.00382 -3.00461 D83 -3.13958 -0.00000 0.00026 -0.00005 0.00021 -3.13937 D84 0.01192 -0.00001 0.00075 -0.00064 0.00011 0.01203 D85 0.00313 0.00000 0.00040 -0.00041 -0.00002 0.00312 D86 -3.12855 -0.00000 0.00089 -0.00100 -0.00011 -3.12867 D87 3.13862 0.00001 -0.00030 0.00016 -0.00014 3.13848 D88 -0.00100 0.00001 -0.00035 0.00010 -0.00025 -0.00126 D89 -0.00407 0.00000 -0.00043 0.00051 0.00008 -0.00399 D90 3.13949 0.00000 -0.00049 0.00045 -0.00003 3.13946 D91 -0.00036 -0.00000 -0.00007 0.00008 0.00001 -0.00036 D92 -3.13887 -0.00000 0.00005 -0.00014 -0.00009 -3.13896 D93 3.13154 0.00000 -0.00055 0.00065 0.00010 3.13164 D94 -0.00697 0.00000 -0.00043 0.00044 0.00000 -0.00697 D95 -0.00153 0.00000 -0.00023 0.00017 -0.00006 -0.00159 D96 3.14121 0.00000 0.00001 -0.00021 -0.00020 3.14100 D97 3.13699 0.00000 -0.00034 0.00038 0.00004 3.13703 D98 -0.00346 0.00000 -0.00011 0.00001 -0.00010 -0.00356 D99 0.00060 0.00000 0.00019 -0.00007 0.00012 0.00073 D100 -3.14126 -0.00000 0.00024 -0.00016 0.00008 -3.14118 D101 3.14105 0.00000 -0.00004 0.00030 0.00026 3.14131 D102 -0.00082 -0.00000 0.00001 0.00021 0.00023 -0.00059 D103 0.00223 -0.00000 0.00014 -0.00027 -0.00013 0.00210 D104 -3.14135 -0.00000 0.00020 -0.00021 -0.00002 -3.14137 D105 -3.13909 -0.00000 0.00009 -0.00018 -0.00009 -3.13918 D106 0.00051 -0.00000 0.00014 -0.00012 0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.038850 0.001800 NO RMS Displacement 0.010099 0.001200 NO Predicted change in Energy=-3.197800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.113135 5.332309 7.713729 2 9 0 -0.398945 7.458646 1.444939 3 9 0 2.946538 10.190982 4.790813 4 8 0 2.690073 5.923982 5.019278 5 1 0 1.750598 5.736045 4.902574 6 7 0 5.284978 6.039461 1.651783 7 7 0 4.960121 8.108536 2.505105 8 7 0 4.777304 7.161547 3.466869 9 7 0 1.874389 7.715923 8.751809 10 7 0 -0.047390 9.152651 15.983406 11 6 0 5.260074 7.386515 1.441181 12 6 0 4.975134 5.935754 2.930913 13 6 0 4.411207 7.529770 4.819642 14 6 0 2.894553 7.326804 5.118305 15 6 0 1.994288 8.121393 4.099889 16 6 0 1.162526 7.431028 3.208466 17 6 0 0.402757 8.151017 2.299853 18 6 0 0.387008 9.545206 2.278452 19 6 0 1.238013 10.205931 3.140380 20 6 0 2.029295 9.514219 4.007180 21 6 0 2.548490 7.835226 6.468168 22 6 0 2.177539 7.115603 7.588920 23 6 0 1.684856 5.496061 9.347994 24 6 0 1.609094 6.842670 9.734634 25 6 0 1.255874 7.322708 11.084382 26 6 0 1.116670 6.438619 12.164856 27 6 0 0.781554 6.906502 13.426745 28 6 0 0.578537 8.278904 13.631492 29 6 0 0.717547 9.171672 12.558354 30 6 0 1.053838 8.694654 11.300665 31 6 0 0.232154 8.765174 14.931076 32 1 0 5.473546 7.843004 0.486633 33 1 0 4.882924 5.024864 3.500517 34 1 0 1.129337 6.351305 3.157666 35 1 0 -0.325232 10.058122 1.637802 36 1 0 2.577238 8.908947 6.607186 37 1 0 1.498511 4.620883 9.951308 38 1 0 1.277492 5.375713 12.033985 39 1 0 0.678788 6.216697 14.254932 40 1 0 0.561317 10.231583 12.715767 41 1 0 1.161786 9.381312 10.471639 42 1 0 4.686733 8.570735 4.961906 43 1 0 4.970746 6.907320 5.519809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080225 0.000000 3 F 5.731030 5.463770 0.000000 4 O 2.818333 4.967205 4.280802 0.000000 5 H 2.863045 4.420761 4.614025 0.965169 0.000000 6 N 6.878070 5.862070 5.705869 4.252869 4.811606 7 N 6.553055 5.501446 3.689927 4.030690 4.655922 8 N 5.336640 5.565072 3.779155 2.880638 3.640639 9 N 2.610790 7.656670 4.792172 4.219974 4.330341 10 N 9.362181 14.641047 11.632535 11.752877 11.734172 11 C 7.312171 5.659481 4.943432 4.641841 5.198242 12 C 5.606292 5.779970 5.067682 3.095627 3.784833 13 C 4.299502 5.876329 3.037785 2.362354 3.209854 14 C 3.365242 4.935396 2.883309 1.421102 1.971214 15 C 4.566504 3.635321 2.380620 2.481533 2.528551 16 C 5.060205 2.355628 3.647446 2.807779 2.467548 17 C 6.338814 1.361243 4.103310 4.193658 3.797752 18 C 7.090152 2.380378 3.644197 5.092101 4.822354 19 C 6.740442 3.619631 2.375544 4.896308 4.831972 20 C 5.588730 4.084949 1.383265 3.788241 3.892813 21 C 2.829409 5.836267 2.919169 2.402537 2.737567 22 C 1.788816 6.671165 4.228323 2.878491 3.049903 23 C 1.697369 8.405489 6.663485 4.464456 4.452379 24 C 2.572801 8.551648 6.118931 4.924133 4.959177 25 C 4.007229 9.781399 7.119997 6.387398 6.401328 26 C 4.693548 10.874473 8.473792 7.334830 7.323675 27 C 6.073693 12.052474 9.489694 8.677171 8.658551 28 C 6.786555 12.253178 9.349924 9.174665 9.166999 29 C 6.337094 11.299956 8.145065 8.442513 8.454684 30 C 5.029273 10.038607 6.942585 7.057600 7.083390 31 C 8.210527 13.563967 10.593665 10.599881 10.585468 32 H 8.356248 5.962570 5.515862 5.654666 6.148183 33 H 5.051476 6.168212 5.665972 2.814897 3.504713 34 H 4.771156 2.548585 4.551099 2.466597 1.951721 35 H 8.074394 2.607663 4.545724 6.133316 5.800703 36 H 3.772555 6.132686 2.253710 3.382928 3.695449 37 H 2.427065 9.165781 7.730038 5.238588 5.176567 38 H 4.400545 10.921399 8.856415 7.176497 7.156165 39 H 6.754764 12.915103 10.512240 9.456652 9.425837 40 H 7.171570 11.646581 8.276221 9.073201 9.092317 41 H 4.990547 9.360227 6.009384 6.634534 6.682003 42 H 4.968233 6.282509 2.383853 3.315908 4.081651 43 H 3.931906 6.763292 3.925722 2.533566 3.481697 6 7 8 9 10 6 N 0.000000 7 N 2.261584 0.000000 8 N 2.193479 1.362058 0.000000 9 N 8.053137 6.978338 6.055150 0.000000 10 N 15.605176 14.416308 13.561189 7.619279 0.000000 11 C 1.363645 1.320311 2.094539 8.063291 15.580909 12 C 1.320202 2.214164 1.352388 6.831284 14.350670 13 C 3.608300 2.448133 1.449003 4.683165 12.130229 14 C 4.403199 3.421475 2.509841 3.794009 11.403471 15 C 4.599598 3.367442 3.011178 4.671097 12.101649 16 C 4.621075 3.921156 3.634007 5.596121 12.947083 17 C 5.358615 4.562182 4.634398 6.631949 13.727545 18 C 6.055830 4.798828 5.135062 6.889334 13.717454 19 C 5.996109 4.319344 4.679899 6.171974 12.950096 20 C 5.312373 3.580770 3.657671 5.076354 12.160318 21 C 5.823290 4.647207 3.798585 2.384044 9.950576 22 C 6.787036 5.879953 4.873621 1.343352 8.920049 23 C 8.513979 8.023561 6.850161 2.306327 7.771745 24 C 8.915702 8.068326 7.030228 1.341229 6.864918 25 C 10.337037 9.377792 8.393625 2.445010 5.389584 26 C 11.316308 10.529555 9.464557 3.722167 4.827248 27 C 12.636547 11.755319 10.734533 4.868724 3.502691 28 C 13.064422 11.959256 11.054306 5.080107 2.585869 29 C 12.232149 10.963463 10.157624 4.236422 3.509483 30 C 10.865244 9.641808 8.808120 2.850945 4.832238 31 C 14.467210 13.311259 12.436159 6.479290 1.155717 32 H 2.155436 2.099605 3.135434 9.015721 16.502905 33 H 2.146828 3.241272 2.139557 6.623379 14.041693 34 H 4.431059 4.264810 3.749635 5.806180 13.180737 35 H 6.901036 5.699830 6.145853 7.805981 14.376836 36 H 6.334180 4.811015 4.213703 2.552785 9.739689 37 H 9.232107 8.921458 7.697623 3.340561 7.701489 38 H 11.148571 10.574954 9.425145 4.074990 5.623033 39 H 13.419679 12.647818 11.578984 5.827650 3.483501 40 H 12.739647 11.318765 10.617993 4.875004 3.494578 41 H 10.293617 8.917005 8.189392 2.497828 5.647474 42 H 4.209770 2.514804 2.056490 4.796180 12.009330 43 H 3.976625 3.245223 2.077646 4.548307 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.098858 0.000000 13 C 3.486416 2.534995 0.000000 14 C 4.372699 3.323931 1.559049 0.000000 15 C 4.274825 3.876721 2.590281 1.574490 0.000000 16 C 4.462642 4.104736 3.627611 2.580361 1.401095 17 C 4.991524 5.119791 4.775244 3.851239 2.402911 18 C 5.395159 5.874074 5.168539 4.390199 2.815710 19 C 5.197438 5.678412 4.477825 3.865965 2.416177 20 C 4.642134 4.758332 3.204939 2.601548 1.396347 21 C 5.729278 4.691350 2.506124 1.483369 2.449035 22 C 6.882594 5.560180 3.581858 2.581211 3.635729 23 C 8.881087 7.224831 5.663474 4.765004 5.876285 24 C 9.077818 7.644824 5.699218 4.816356 5.790842 25 C 10.441697 9.068384 7.017548 6.187032 7.068684 26 C 11.535316 10.020295 8.123839 7.321449 8.285266 27 C 12.803957 11.344203 9.361895 8.583216 9.483508 28 C 13.088806 11.803508 9.638427 8.873826 9.637459 29 C 12.141370 11.012984 8.730786 7.968514 8.618514 30 C 10.798754 9.645768 7.391383 6.593999 7.284521 31 C 14.462294 13.210048 11.010532 10.268776 10.992460 32 H 1.079405 3.140148 4.472320 5.326355 5.023779 33 H 3.156027 1.078272 2.870046 3.445256 4.276910 34 H 4.591402 3.874823 3.862850 2.812773 2.183835 35 H 6.194497 6.838124 6.241035 5.471838 3.897816 36 H 6.016895 5.301393 2.908760 2.195594 2.691953 37 H 9.706716 7.943659 6.578709 5.712167 6.836553 38 H 11.493990 9.841348 8.155176 7.365343 8.426294 39 H 13.658290 12.114905 10.231316 9.466779 10.415532 40 H 12.541492 11.561976 9.190769 8.461865 8.985525 41 H 10.115551 9.125571 6.777317 5.990132 6.548256 42 H 3.758537 3.339346 1.086168 2.187175 2.862558 43 H 4.116861 2.765201 1.091221 2.155865 3.514178 16 17 18 19 20 16 C 0.000000 17 C 1.386078 0.000000 18 C 2.436413 1.394442 0.000000 19 C 2.776765 2.372090 1.379741 0.000000 20 C 2.393516 2.723768 2.384652 1.362328 0.000000 21 C 3.565098 4.698802 5.014952 4.290893 3.024076 22 C 4.507562 5.674166 6.108194 5.497485 4.313258 23 C 6.458384 7.639952 8.249752 7.804936 6.692423 24 C 6.567834 7.644801 8.024452 7.411708 6.333835 25 C 7.877214 8.864640 9.123531 8.451063 7.449006 26 C 9.011320 10.037941 10.388660 9.780007 8.765835 27 C 10.238823 11.202679 11.463108 10.812211 9.853185 28 C 10.473748 11.333723 11.425048 10.686991 9.811120 29 C 9.520937 10.313955 10.291995 9.488879 8.657979 30 C 8.190986 9.040689 9.086717 8.301093 7.403927 31 C 11.834911 12.647295 12.677591 11.920908 11.096048 32 H 5.114978 5.394029 5.655173 5.528611 5.200969 33 H 4.440301 5.593418 6.491548 6.344962 5.343614 34 H 1.081426 2.121962 3.394859 3.856196 3.396413 35 H 3.403240 2.146003 1.086647 2.173321 3.384314 36 H 3.966983 4.884254 4.892838 3.936298 2.725184 37 H 7.312708 8.497486 9.184612 8.811887 7.717455 38 H 9.062412 10.159764 10.646504 10.120711 9.062121 39 H 11.123534 12.113699 12.433832 11.822013 10.849606 40 H 9.929418 10.622860 10.461311 9.599303 8.860534 41 H 7.520458 8.298665 8.231370 7.377884 6.523762 42 H 4.097989 5.061140 5.161216 4.229124 2.977186 43 H 4.485433 5.725507 6.202861 5.520491 4.211425 21 22 23 24 25 21 C 0.000000 22 C 1.382587 0.000000 23 C 3.809325 2.441311 0.000000 24 C 3.540824 2.236451 1.403063 0.000000 25 C 4.821096 3.620859 2.556503 1.475474 0.000000 26 C 6.037622 4.745834 3.024229 2.512313 1.403002 27 C 7.239226 6.006056 4.409253 3.784255 2.425875 28 C 7.442498 6.357890 5.226520 4.279056 2.803723 29 C 6.498370 5.572636 4.975159 3.767294 2.425089 30 C 5.130851 4.187262 3.800277 2.488093 1.403507 31 C 8.823323 7.772572 6.630856 5.709203 4.233883 32 H 6.658436 7.863539 9.918974 10.072744 11.418046 33 H 4.706875 5.329666 6.681516 7.272317 8.714964 34 H 3.895567 4.617238 6.273772 6.612724 7.987019 35 H 6.044169 7.094934 9.181499 8.924093 9.960937 36 H 1.083064 2.083181 4.467232 3.871399 4.930258 37 H 4.854557 3.502225 1.079188 2.235064 2.939828 38 H 6.216347 4.857562 2.719371 2.747534 2.166334 39 H 8.170014 6.891300 5.060586 4.657297 3.407151 40 H 6.980249 6.213378 5.918564 4.633543 3.406667 41 H 4.510113 3.804638 4.078156 2.681038 2.149921 42 H 2.716962 3.913395 6.140249 5.936076 7.128330 43 H 2.761833 3.482328 5.238676 5.391626 6.703529 26 27 28 29 30 26 C 0.000000 27 C 1.386933 0.000000 28 C 2.413971 1.402363 0.000000 29 C 2.789931 2.426766 1.402848 0.000000 30 C 2.416705 2.791387 2.414853 1.386513 0.000000 31 C 3.721182 2.453469 1.430160 2.455740 3.722905 32 H 12.543347 13.796316 14.033476 13.042674 11.713344 33 H 9.552704 10.903752 11.478379 10.797722 9.432475 34 H 9.007622 10.289956 10.663961 9.823288 8.473808 35 H 11.224917 12.253035 12.158578 11.005982 9.855548 36 H 6.254875 7.330801 7.330254 6.240502 4.939171 37 H 2.889596 4.220989 5.269841 5.302478 4.314407 38 H 1.082941 2.128156 3.386603 3.872700 3.406339 39 H 2.146953 1.082721 2.156716 3.407602 3.874096 40 H 3.872788 3.407367 2.156804 1.082866 2.146449 41 H 3.395358 3.873230 3.397080 2.143753 1.081867 42 H 8.317076 9.469614 9.598133 8.591949 7.307062 43 H 7.696118 8.948127 9.325886 8.529837 7.207984 31 32 33 34 35 31 C 0.000000 32 H 15.393652 0.000000 33 H 12.894854 4.168243 0.000000 34 H 12.051759 5.313355 3.995799 0.000000 35 H 13.367630 6.313301 7.478522 4.262188 0.000000 36 H 8.649117 6.854634 5.482125 4.531792 5.868536 37 H 6.601280 10.759323 7.295900 7.020272 10.099703 38 H 4.579772 12.531391 9.270508 8.931001 11.514092 39 H 2.674207 14.669719 11.608302 11.107225 13.227116 40 H 2.676994 13.393545 11.432719 10.331336 11.114737 41 H 4.596783 10.984445 9.023418 7.916831 8.983651 42 H 10.920871 4.601819 3.840228 4.564671 6.195303 43 H 10.699431 5.144043 2.762045 4.543710 7.283195 36 37 38 39 40 36 H 0.000000 37 H 5.543851 0.000000 38 H 6.604788 2.226244 0.000000 39 H 8.327085 4.662591 2.449144 0.000000 40 H 6.567196 6.324596 4.955522 4.301410 0.000000 41 H 4.142539 4.800606 4.301062 4.955944 2.473789 42 H 2.696536 7.117599 8.476166 10.390642 8.938671 43 H 3.304207 6.076380 7.643327 9.757061 9.070591 41 42 43 41 H 0.000000 42 H 6.590861 0.000000 43 H 6.719334 1.777321 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3072971 0.0579760 0.0547760 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8883447512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.78D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.001406 -0.000949 0.000567 Rot= 1.000000 -0.000004 -0.000043 -0.000116 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2882 1388. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2381 1542. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.01341 SCF Done: E(RB3LYP) = -1755.11452996 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0033 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 -0.000145219 0.000018091 0.000036963 2 9 0.000049682 -0.000043837 0.000063023 3 9 -0.000392794 -0.000390172 -0.000380179 4 8 -0.000096428 -0.000330867 -0.000000970 5 1 0.000122916 0.000089684 -0.000011653 6 7 0.000046205 -0.000295200 -0.000196288 7 7 -0.000017035 0.000149244 0.000030256 8 7 0.000017275 -0.000011344 -0.000227187 9 7 0.000094449 0.000153558 -0.000488451 10 7 -0.000053127 0.000197200 0.000078410 11 6 -0.000037010 0.000078426 0.000218631 12 6 -0.000029082 0.000043586 -0.000000861 13 6 0.000053723 0.000054104 0.000158769 14 6 -0.000190224 0.000041264 0.000225222 15 6 -0.000329734 -0.000118246 -0.000342929 16 6 0.000159565 0.000156310 0.000003642 17 6 -0.000044851 -0.000366536 -0.000176232 18 6 -0.000054301 0.000608446 0.000037068 19 6 -0.000097181 -0.000376835 -0.000110705 20 6 0.000649922 0.000570597 0.000688258 21 6 0.000158459 -0.000019975 -0.000390721 22 6 0.000084906 0.000034131 0.000313754 23 6 0.000049090 0.000114065 0.000085035 24 6 -0.000077499 -0.000434570 0.000241244 25 6 -0.000052834 0.000140989 0.000006007 26 6 0.000053024 -0.000251669 -0.000010184 27 6 -0.000044719 -0.000134004 0.000284140 28 6 -0.000003913 0.000117782 -0.000134402 29 6 -0.000027702 0.000241888 0.000005871 30 6 0.000034248 0.000044026 -0.000059906 31 6 0.000098468 -0.000395526 -0.000090714 32 1 -0.000030769 -0.000059584 0.000102879 33 1 0.000025254 0.000133168 -0.000015318 34 1 -0.000026278 0.000073441 0.000100969 35 1 0.000055686 -0.000089993 0.000066819 36 1 -0.000050149 0.000051717 0.000015681 37 1 0.000033537 0.000055939 -0.000091884 38 1 -0.000041568 0.000173083 0.000026327 39 1 0.000016797 0.000072424 -0.000115675 40 1 0.000024912 -0.000124528 -0.000043822 41 1 -0.000027891 -0.000034427 0.000093181 42 1 0.000021972 0.000013670 0.000030261 43 1 0.000020221 0.000050479 -0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688258 RMS 0.000191553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666963 RMS 0.000097998 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.25D-06 DEPred=-3.20D-06 R= 3.91D-01 Trust test= 3.91D-01 RLast= 3.70D-02 DXMaxT set to 7.85D-02 ITU= 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00240 0.00387 0.00850 0.01055 0.01086 Eigenvalues --- 0.01174 0.01454 0.01511 0.01611 0.01695 Eigenvalues --- 0.01753 0.01763 0.01779 0.01975 0.02048 Eigenvalues --- 0.02055 0.02084 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02166 0.02183 0.02189 0.02192 Eigenvalues --- 0.02214 0.02229 0.02257 0.02292 0.02298 Eigenvalues --- 0.02405 0.02453 0.02480 0.02501 0.03255 Eigenvalues --- 0.04360 0.04568 0.05439 0.06400 0.07111 Eigenvalues --- 0.07565 0.08395 0.09513 0.12881 0.14650 Eigenvalues --- 0.15700 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16029 0.16172 Eigenvalues --- 0.16243 0.17441 0.20358 0.22043 0.22099 Eigenvalues --- 0.22475 0.22999 0.23462 0.23645 0.23673 Eigenvalues --- 0.23786 0.23985 0.24723 0.24967 0.24984 Eigenvalues --- 0.24998 0.25038 0.25259 0.25573 0.25670 Eigenvalues --- 0.25772 0.26367 0.26790 0.28445 0.33524 Eigenvalues --- 0.33843 0.34586 0.34677 0.35137 0.35221 Eigenvalues --- 0.35278 0.35525 0.35545 0.35648 0.35704 Eigenvalues --- 0.35764 0.35922 0.36060 0.36114 0.37523 Eigenvalues --- 0.38993 0.41016 0.41434 0.41903 0.42177 Eigenvalues --- 0.42953 0.43350 0.44012 0.45208 0.45246 Eigenvalues --- 0.45788 0.46392 0.46523 0.47128 0.48030 Eigenvalues --- 0.48210 0.49144 0.50237 0.51824 0.52000 Eigenvalues --- 0.52675 0.53240 0.54040 0.54611 0.57682 Eigenvalues --- 0.59925 0.66665 1.30969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.97566818D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31438 0.32101 0.36461 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00841107 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38037 -0.00002 -0.00026 0.00000 -0.00026 3.38012 R2 3.20756 -0.00004 0.00008 0.00000 0.00008 3.20764 R3 2.57238 -0.00005 -0.00005 0.00000 -0.00005 2.57233 R4 2.61399 -0.00067 -0.00195 0.00000 -0.00195 2.61205 R5 1.82391 -0.00014 0.00006 0.00000 0.00006 1.82397 R6 2.68549 0.00024 0.00014 0.00000 0.00014 2.68564 R7 2.57692 0.00013 0.00018 0.00000 0.00018 2.57709 R8 2.49482 -0.00001 0.00022 0.00000 0.00022 2.49504 R9 2.57392 -0.00011 -0.00007 0.00000 -0.00007 2.57385 R10 2.49503 -0.00003 -0.00002 0.00000 -0.00002 2.49500 R11 2.55564 -0.00003 -0.00020 0.00000 -0.00020 2.55544 R12 2.73822 0.00006 0.00032 0.00000 0.00032 2.73854 R13 2.53857 -0.00019 -0.00026 0.00000 -0.00026 2.53831 R14 2.53456 0.00038 0.00076 0.00000 0.00076 2.53531 R15 2.18399 0.00015 0.00007 0.00000 0.00007 2.18406 R16 2.03978 -0.00012 -0.00010 0.00000 -0.00010 2.03968 R17 2.03764 -0.00012 -0.00013 0.00000 -0.00013 2.03751 R18 2.94618 0.00008 0.00057 0.00000 0.00057 2.94675 R19 2.05256 0.00002 -0.00002 0.00000 -0.00002 2.05254 R20 2.06211 -0.00003 -0.00007 0.00000 -0.00007 2.06204 R21 2.97535 0.00006 0.00042 0.00000 0.00042 2.97578 R22 2.80316 -0.00023 -0.00078 0.00000 -0.00078 2.80238 R23 2.64769 -0.00021 -0.00058 0.00000 -0.00058 2.64710 R24 2.63871 -0.00003 -0.00011 0.00000 -0.00011 2.63860 R25 2.61931 -0.00003 -0.00002 0.00000 -0.00002 2.61928 R26 2.04360 -0.00008 -0.00019 0.00000 -0.00019 2.04341 R27 2.63511 0.00034 0.00035 0.00000 0.00035 2.63547 R28 2.60733 -0.00009 -0.00033 0.00000 -0.00033 2.60701 R29 2.05347 -0.00012 -0.00017 0.00000 -0.00017 2.05330 R30 2.57443 0.00002 0.00019 0.00000 0.00019 2.57462 R31 2.61271 0.00011 0.00040 0.00000 0.00040 2.61311 R32 2.04670 0.00005 0.00005 0.00000 0.00005 2.04674 R33 2.65141 -0.00016 -0.00046 0.00000 -0.00046 2.65095 R34 2.03937 -0.00010 -0.00011 0.00000 -0.00011 2.03926 R35 2.78824 0.00006 0.00001 0.00000 0.00001 2.78825 R36 2.65129 0.00010 0.00013 0.00000 0.00013 2.65142 R37 2.65224 0.00002 -0.00016 0.00000 -0.00016 2.65208 R38 2.62092 0.00001 0.00013 0.00000 0.00013 2.62106 R39 2.04646 -0.00018 -0.00024 0.00000 -0.00024 2.04622 R40 2.65008 0.00000 -0.00005 0.00000 -0.00005 2.65003 R41 2.04605 -0.00014 -0.00018 0.00000 -0.00018 2.04587 R42 2.65100 0.00006 0.00002 0.00000 0.00002 2.65102 R43 2.70261 -0.00009 0.00002 0.00000 0.00002 2.70263 R44 2.62013 -0.00004 0.00012 0.00000 0.00012 2.62025 R45 2.04632 -0.00013 -0.00019 0.00000 -0.00019 2.04613 R46 2.04443 -0.00010 -0.00007 0.00000 -0.00007 2.04436 A1 1.55088 0.00005 0.00013 0.00000 0.00013 1.55101 A2 1.91845 -0.00011 -0.00063 0.00000 -0.00063 1.91783 A3 1.79563 -0.00024 -0.00032 0.00000 -0.00032 1.79531 A4 1.79187 -0.00016 -0.00005 0.00000 -0.00005 1.79182 A5 1.90786 0.00009 0.00003 0.00000 0.00003 1.90788 A6 2.11349 -0.00005 -0.00004 0.00000 -0.00004 2.11345 A7 2.26176 -0.00004 0.00000 0.00000 0.00000 2.26176 A8 1.96928 -0.00001 -0.00000 0.00000 -0.00000 1.96928 A9 2.00413 0.00021 0.00016 0.00000 0.00016 2.00429 A10 2.15403 -0.00012 -0.00023 0.00000 -0.00023 2.15380 A11 2.12500 -0.00010 0.00007 0.00000 0.00007 2.12506 A12 1.92528 0.00010 0.00019 0.00000 0.00019 1.92546 A13 2.21211 0.00000 0.00021 0.00000 0.00021 2.21232 A14 2.14579 -0.00010 -0.00039 0.00000 -0.00039 2.14540 A15 1.97311 -0.00010 -0.00006 0.00000 -0.00006 1.97305 A16 1.87731 0.00002 -0.00053 0.00000 -0.00053 1.87677 A17 1.90130 0.00004 0.00054 0.00000 0.00054 1.90184 A18 1.92458 0.00001 -0.00043 0.00000 -0.00043 1.92414 A19 1.87721 0.00007 0.00042 0.00000 0.00042 1.87763 A20 1.90982 -0.00004 0.00008 0.00000 0.00008 1.90990 A21 1.82879 0.00006 0.00025 0.00000 0.00025 1.82903 A22 1.95070 0.00003 -0.00044 0.00000 -0.00044 1.95026 A23 1.94785 0.00008 0.00085 0.00000 0.00085 1.94870 A24 1.94617 -0.00005 -0.00143 0.00000 -0.00143 1.94474 A25 1.93548 -0.00011 -0.00083 0.00000 -0.00084 1.93465 A26 1.85693 -0.00001 0.00152 0.00000 0.00152 1.85844 A27 2.09706 0.00013 -0.00010 0.00000 -0.00010 2.09696 A28 2.13176 -0.00029 -0.00095 0.00000 -0.00095 2.13081 A29 2.05345 0.00016 0.00099 0.00000 0.00099 2.05444 A30 2.07891 0.00009 0.00017 0.00000 0.00017 2.07908 A31 2.14131 -0.00010 -0.00122 0.00000 -0.00122 2.14009 A32 2.06123 0.00001 0.00115 0.00000 0.00115 2.06238 A33 2.06045 -0.00003 0.00013 0.00000 0.00013 2.06058 A34 2.08547 0.00017 0.00030 0.00000 0.00030 2.08577 A35 2.13602 -0.00014 -0.00044 0.00000 -0.00044 2.13557 A36 2.05131 -0.00010 -0.00043 0.00000 -0.00043 2.05088 A37 2.08103 0.00001 0.00002 0.00000 0.00002 2.08105 A38 2.14902 0.00009 0.00044 0.00000 0.00044 2.14946 A39 2.10898 0.00021 0.00139 0.00000 0.00139 2.11037 A40 2.05672 0.00002 0.00067 0.00000 0.00067 2.05739 A41 2.09115 0.00020 0.00102 0.00000 0.00102 2.09217 A42 2.13429 -0.00022 -0.00170 0.00000 -0.00170 2.13259 A43 2.24191 0.00019 0.00042 0.00000 0.00042 2.24233 A44 2.03801 -0.00007 0.00012 0.00000 0.00012 2.03814 A45 2.00322 -0.00012 -0.00052 0.00000 -0.00052 2.00270 A46 1.95733 0.00000 -0.00002 0.00000 -0.00002 1.95731 A47 2.19580 0.00007 0.00005 0.00000 0.00005 2.19585 A48 2.12901 -0.00007 0.00001 0.00000 0.00001 2.12902 A49 1.95146 0.00003 0.00001 0.00000 0.00001 1.95148 A50 2.09855 -0.00006 -0.00033 0.00000 -0.00033 2.09821 A51 2.23312 0.00003 0.00032 0.00000 0.00032 2.23344 A52 1.99575 -0.00007 -0.00012 0.00000 -0.00012 1.99562 A53 2.10118 0.00005 -0.00013 0.00000 -0.00013 2.10105 A54 2.18618 0.00002 0.00025 0.00000 0.00025 2.18642 A55 2.12144 -0.00010 -0.00023 0.00000 -0.00023 2.12121 A56 2.08686 0.00005 0.00009 0.00000 0.00009 2.08695 A57 2.07489 0.00004 0.00014 0.00000 0.00014 2.07502 A58 2.10840 -0.00001 -0.00004 0.00000 -0.00004 2.10836 A59 2.10677 0.00001 -0.00011 0.00000 -0.00011 2.10666 A60 2.06797 -0.00000 0.00015 0.00000 0.00015 2.06812 A61 2.09204 -0.00008 -0.00020 0.00000 -0.00020 2.09185 A62 2.09897 0.00002 0.00012 0.00000 0.00012 2.09909 A63 2.09217 0.00006 0.00008 0.00000 0.00008 2.09225 A64 2.09067 0.00012 0.00028 0.00000 0.00028 2.09094 A65 2.09495 -0.00013 -0.00017 0.00000 -0.00017 2.09478 A66 2.09757 0.00001 -0.00011 0.00000 -0.00011 2.09746 A67 2.09322 -0.00006 -0.00015 0.00000 -0.00015 2.09307 A68 2.09140 0.00006 0.00009 0.00000 0.00009 2.09150 A69 2.09856 0.00000 0.00006 0.00000 0.00006 2.09862 A70 2.10715 -0.00001 -0.00003 0.00000 -0.00003 2.10712 A71 2.08056 0.00004 0.00012 0.00000 0.00012 2.08069 A72 2.09547 -0.00003 -0.00010 0.00000 -0.00010 2.09537 A73 3.13650 0.00035 0.00368 0.00000 0.00368 3.14018 A74 3.14181 -0.00002 -0.00033 0.00000 -0.00033 3.14148 D1 -0.00539 -0.00005 -0.00023 0.00000 -0.00023 -0.00562 D2 3.08762 0.00000 0.00074 0.00000 0.00074 3.08837 D3 -0.00184 0.00005 0.00007 0.00000 0.00007 -0.00177 D4 3.12943 0.00002 -0.00037 0.00000 -0.00037 3.12907 D5 -2.81902 0.00000 -0.00950 0.00000 -0.00950 -2.82851 D6 -0.70879 -0.00001 -0.01131 0.00000 -0.01131 -0.72010 D7 1.36836 0.00005 -0.00910 0.00000 -0.00910 1.35926 D8 0.00316 -0.00001 0.00009 0.00000 0.00009 0.00324 D9 3.13741 0.00000 0.00007 0.00000 0.00007 3.13748 D10 -0.00340 0.00001 -0.00004 0.00000 -0.00004 -0.00344 D11 3.13756 0.00002 0.00020 0.00000 0.00020 3.13776 D12 -0.00067 0.00000 0.00006 0.00000 0.00006 -0.00060 D13 -3.12981 0.00001 0.00053 0.00000 0.00053 -3.12928 D14 -0.00157 0.00000 -0.00010 0.00000 -0.00010 -0.00167 D15 -3.13596 -0.00001 -0.00008 0.00000 -0.00008 -3.13604 D16 0.00271 -0.00001 -0.00001 0.00000 -0.00001 0.00270 D17 -3.13828 -0.00001 -0.00024 0.00000 -0.00024 -3.13852 D18 3.13047 -0.00001 -0.00053 0.00000 -0.00053 3.12994 D19 -0.01052 -0.00002 -0.00076 0.00000 -0.00076 -0.01128 D20 1.76769 -0.00003 0.00239 0.00000 0.00239 1.77008 D21 -0.36122 -0.00000 0.00335 0.00000 0.00335 -0.35787 D22 -2.42967 0.00001 0.00326 0.00000 0.00326 -2.42641 D23 -1.35866 -0.00003 0.00297 0.00000 0.00297 -1.35570 D24 2.79562 0.00000 0.00392 0.00000 0.00392 2.79954 D25 0.72717 0.00002 0.00383 0.00000 0.00383 0.73100 D26 0.01150 0.00004 0.00033 0.00000 0.00033 0.01183 D27 -3.08365 -0.00001 -0.00060 0.00000 -0.00060 -3.08425 D28 -0.01322 -0.00001 -0.00028 0.00000 -0.00028 -0.01351 D29 3.14154 -0.00001 -0.00013 0.00000 -0.00013 3.14141 D30 1.13018 0.00003 0.00277 0.00000 0.00277 1.13295 D31 -0.98303 -0.00001 0.00392 0.00000 0.00392 -0.97910 D32 -3.04896 0.00011 0.00349 0.00000 0.00349 -3.04547 D33 -3.05083 -0.00000 0.00174 0.00000 0.00174 -3.04909 D34 1.11914 -0.00005 0.00289 0.00000 0.00289 1.12204 D35 -0.94679 0.00007 0.00246 0.00000 0.00246 -0.94433 D36 -0.96945 0.00000 0.00184 0.00000 0.00184 -0.96761 D37 -3.08266 -0.00005 0.00300 0.00000 0.00300 -3.07967 D38 1.13459 0.00007 0.00256 0.00000 0.00257 1.13715 D39 -0.03937 0.00001 -0.00200 0.00000 -0.00200 -0.04137 D40 -3.13385 0.00002 -0.00060 0.00000 -0.00060 -3.13444 D41 2.00114 0.00008 -0.00290 0.00000 -0.00290 1.99824 D42 -1.09333 0.00008 -0.00150 0.00000 -0.00150 -1.09483 D43 -2.16962 -0.00010 -0.00379 0.00000 -0.00379 -2.17341 D44 1.01909 -0.00009 -0.00238 0.00000 -0.00238 1.01671 D45 0.09445 -0.00001 0.00755 0.00000 0.00755 0.10199 D46 -3.03681 -0.00001 0.00549 0.00000 0.00549 -3.03131 D47 -1.93742 -0.00007 0.00724 0.00000 0.00724 -1.93018 D48 1.21451 -0.00006 0.00518 0.00000 0.00518 1.21969 D49 2.22650 0.00006 0.00851 0.00000 0.00851 2.23501 D50 -0.90475 0.00007 0.00646 0.00000 0.00646 -0.89830 D51 -3.11527 0.00001 0.00099 0.00000 0.00099 -3.11428 D52 -0.03827 0.00005 0.00295 0.00000 0.00295 -0.03532 D53 -0.01872 -0.00001 -0.00041 0.00000 -0.00041 -0.01912 D54 3.05828 0.00003 0.00155 0.00000 0.00155 3.05984 D55 0.06526 0.00003 -0.00073 0.00000 -0.00073 0.06453 D56 -3.12503 0.00001 -0.00113 0.00000 -0.00113 -3.12615 D57 -3.03033 0.00004 0.00067 0.00000 0.00067 -3.02966 D58 0.06256 0.00001 0.00027 0.00000 0.00027 0.06283 D59 -3.14026 0.00001 0.00048 0.00000 0.00048 -3.13978 D60 -0.05275 -0.00002 0.00011 0.00000 0.00011 -0.05265 D61 0.06295 -0.00002 -0.00130 0.00000 -0.00130 0.06165 D62 -3.13272 -0.00005 -0.00168 0.00000 -0.00168 -3.13440 D63 -3.11602 -0.00001 -0.00015 0.00000 -0.00015 -3.11617 D64 0.08840 -0.00001 -0.00068 0.00000 -0.00068 0.08772 D65 0.08041 0.00003 0.00024 0.00000 0.00024 0.08065 D66 -2.99836 0.00002 -0.00029 0.00000 -0.00029 -2.99865 D67 -0.03617 -0.00002 -0.00035 0.00000 -0.00035 -0.03653 D68 3.03995 -0.00002 0.00018 0.00000 0.00018 3.04013 D69 3.05706 -0.00003 -0.00029 0.00000 -0.00029 3.05676 D70 -0.03491 0.00001 0.00012 0.00000 0.00012 -0.03479 D71 0.06729 -0.00007 -0.00375 0.00000 -0.00375 0.06354 D72 -3.12735 -0.00001 -0.00269 0.00000 -0.00269 -3.13004 D73 -3.08447 -0.00007 -0.00173 0.00000 -0.00173 -3.08620 D74 0.00407 -0.00001 -0.00067 0.00000 -0.00067 0.00341 D75 0.00891 -0.00003 0.00010 0.00000 0.00010 0.00901 D76 3.13658 -0.00003 -0.00006 0.00000 -0.00006 3.13652 D77 -3.12138 -0.00000 0.00059 0.00000 0.00059 -3.12079 D78 0.00630 0.00001 0.00042 0.00000 0.00042 0.00672 D79 -3.01841 0.00000 0.00322 0.00000 0.00322 -3.01519 D80 0.12228 -0.00001 0.00291 0.00000 0.00291 0.12520 D81 0.13788 -0.00001 0.00339 0.00000 0.00339 0.14127 D82 -3.00461 -0.00001 0.00309 0.00000 0.00309 -3.00153 D83 -3.13937 -0.00001 -0.00027 0.00000 -0.00027 -3.13964 D84 0.01203 -0.00001 -0.00021 0.00000 -0.00021 0.01183 D85 0.00312 0.00000 0.00004 0.00000 0.00004 0.00315 D86 -3.12867 -0.00000 0.00010 0.00000 0.00010 -3.12857 D87 3.13848 0.00001 0.00021 0.00000 0.00021 3.13869 D88 -0.00126 0.00001 0.00033 0.00000 0.00033 -0.00092 D89 -0.00399 -0.00000 -0.00009 0.00000 -0.00009 -0.00408 D90 3.13946 0.00000 0.00004 0.00000 0.00004 3.13950 D91 -0.00036 -0.00000 -0.00002 0.00000 -0.00002 -0.00037 D92 -3.13896 -0.00000 0.00007 0.00000 0.00007 -3.13889 D93 3.13164 0.00000 -0.00008 0.00000 -0.00008 3.13156 D94 -0.00697 0.00000 0.00001 0.00000 0.00001 -0.00695 D95 -0.00159 0.00000 0.00005 0.00000 0.00005 -0.00154 D96 3.14100 0.00000 0.00020 0.00000 0.00020 3.14121 D97 3.13703 0.00000 -0.00004 0.00000 -0.00004 3.13699 D98 -0.00356 0.00000 0.00011 0.00000 0.00011 -0.00345 D99 0.00073 -0.00000 -0.00010 0.00000 -0.00010 0.00062 D100 -3.14118 -0.00000 -0.00007 0.00000 -0.00007 -3.14125 D101 3.14131 -0.00000 -0.00026 0.00000 -0.00026 3.14106 D102 -0.00059 -0.00000 -0.00022 0.00000 -0.00022 -0.00081 D103 0.00210 0.00000 0.00012 0.00000 0.00012 0.00222 D104 -3.14137 -0.00000 -0.00001 0.00000 -0.00001 -3.14138 D105 -3.13918 0.00000 0.00009 0.00000 0.00009 -3.13909 D106 0.00054 -0.00000 -0.00004 0.00000 -0.00004 0.00050 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.032859 0.001800 NO RMS Displacement 0.008408 0.001200 NO Predicted change in Energy=-3.605895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.112340 5.330235 7.716687 2 9 0 -0.386212 7.461041 1.427551 3 9 0 2.942836 10.187865 4.794263 4 8 0 2.681026 5.921681 5.017588 5 1 0 1.740479 5.735308 4.906901 6 7 0 5.280896 6.045250 1.651503 7 7 0 4.962821 8.112115 2.513183 8 7 0 4.773620 7.161747 3.470321 9 7 0 1.870264 7.714216 8.752540 10 7 0 -0.040568 9.158104 15.985039 11 6 0 5.262172 7.393418 1.446857 12 6 0 4.967475 5.937554 2.929552 13 6 0 4.405216 7.525684 4.823807 14 6 0 2.887270 7.324192 5.118453 15 6 0 1.992260 8.120387 4.096322 16 6 0 1.165494 7.431356 3.199718 17 6 0 0.411289 8.152291 2.287246 18 6 0 0.396718 9.546698 2.267135 19 6 0 1.243575 10.205313 3.134469 20 6 0 2.029810 9.513224 4.005711 21 6 0 2.539445 7.832790 6.467340 22 6 0 2.172792 7.113393 7.589908 23 6 0 1.686687 5.494595 9.351620 24 6 0 1.608698 6.841162 9.737084 25 6 0 1.256858 7.322031 11.086904 26 6 0 1.125432 6.439086 12.169375 27 6 0 0.791807 6.907538 13.431527 28 6 0 0.582574 8.279283 13.634216 29 6 0 0.713727 9.170922 12.559140 30 6 0 1.048648 8.693269 11.301258 31 6 0 0.237963 8.766173 14.934050 32 1 0 5.479829 7.853012 0.494808 33 1 0 4.870097 5.024894 3.495322 34 1 0 1.131636 6.351702 3.150005 35 1 0 -0.311201 10.060770 1.622782 36 1 0 2.564558 8.906762 6.605318 37 1 0 1.503044 4.619428 9.955675 38 1 0 1.291279 5.376928 12.039750 39 1 0 0.695105 6.218860 14.261258 40 1 0 0.552603 10.230210 12.715130 41 1 0 1.150546 9.378984 10.470739 42 1 0 4.681541 8.565935 4.969618 43 1 0 4.962551 6.900595 5.523325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094810 0.000000 3 F 5.729472 5.463780 0.000000 4 O 2.821054 4.966482 4.280040 0.000000 5 H 2.863086 4.427962 4.613416 0.965202 0.000000 6 N 6.880222 5.845574 5.701292 4.255012 4.819568 7 N 6.552904 5.496786 3.686788 4.034431 4.665038 8 N 5.335585 5.557550 3.776504 2.882837 3.646702 9 N 2.610547 7.668849 4.789291 4.221419 4.326876 10 N 9.362331 14.660148 11.627320 11.754424 11.730848 11 C 7.313612 5.648822 4.938966 4.645260 5.208028 12 C 5.606897 5.765327 5.063740 3.096449 3.790029 13 C 4.294884 5.873374 3.037538 2.362881 3.211412 14 C 3.365591 4.935298 2.882501 1.421178 1.970897 15 C 4.572353 3.635135 2.380165 2.481419 2.531607 16 C 5.070921 2.355684 3.646898 2.807242 2.474199 17 C 6.351095 1.361217 4.103344 4.193101 3.804096 18 C 7.100671 2.380724 3.644199 5.091542 4.827085 19 C 6.746693 3.619504 2.375439 4.895090 4.834188 20 C 5.592455 4.086016 1.382235 3.787764 3.894676 21 C 2.829499 5.839276 2.916897 2.402949 2.733632 22 C 1.788681 6.681617 4.226225 2.880158 3.047053 23 C 1.697411 8.423461 6.661396 4.467096 4.451557 24 C 2.572657 8.568096 6.116521 4.926355 4.956909 25 C 4.007177 9.799087 7.117082 6.389510 6.398751 26 C 4.693610 10.895699 8.470453 7.337277 7.322370 27 C 6.073803 12.074334 9.486295 8.679598 8.656982 28 C 6.786327 12.272357 9.346566 9.176496 9.163983 29 C 6.336904 11.315734 8.142261 8.444101 8.450705 30 C 5.028975 10.053224 6.939939 7.059098 7.079263 31 C 8.210316 13.583758 10.590223 10.601693 10.582410 32 H 8.358225 5.952654 5.511188 5.658523 6.159056 33 H 5.051571 6.151364 5.661965 2.813104 3.505959 34 H 4.781188 2.549773 4.549745 2.464426 1.958907 35 H 8.086235 2.608129 4.545680 6.132715 5.805553 36 H 3.772424 6.132409 2.250387 3.383069 3.690778 37 H 2.426840 9.185475 7.727915 5.241011 5.176068 38 H 4.400591 10.944235 8.852674 7.179061 7.155959 39 H 6.754970 12.938945 10.508534 9.459262 9.424999 40 H 7.171260 11.660151 8.273762 9.074456 9.087553 41 H 4.990213 9.371200 6.007410 6.635674 6.676877 42 H 4.961546 6.280857 2.384219 3.316088 4.082429 43 H 3.924355 6.760084 3.926439 2.533653 3.481324 6 7 8 9 10 6 N 0.000000 7 N 2.261768 0.000000 8 N 2.193626 1.362024 0.000000 9 N 8.052490 6.975085 6.052813 0.000000 10 N 15.603144 14.408986 13.556549 7.618735 0.000000 11 C 1.363740 1.320298 2.094459 8.061076 15.575362 12 C 1.320318 2.214069 1.352280 6.830552 14.349153 13 C 3.608603 2.448225 1.449171 4.679366 12.124475 14 C 4.402827 3.422889 2.510188 3.793812 11.402551 15 C 4.593306 3.366101 3.007795 4.675492 12.105818 16 C 4.610292 3.918476 3.628290 5.604511 12.957650 17 C 5.343862 4.557314 4.627178 6.642330 13.742102 18 C 6.041054 4.792480 5.127662 6.898537 13.730372 19 C 5.983751 4.312803 4.673041 6.177462 12.956961 20 C 5.304592 3.576773 3.653023 5.078806 12.162108 21 C 5.822640 4.646088 3.797889 2.384115 9.949850 22 C 6.787186 5.878337 4.872129 1.343214 8.919531 23 C 8.515479 8.021763 6.848229 2.306364 7.772191 24 C 8.916005 8.065371 7.027932 1.341629 6.864782 25 C 10.336820 9.373744 8.390807 2.445267 5.389453 26 C 11.315857 10.524572 9.460711 3.722296 4.828240 27 C 12.635839 11.749834 10.730568 4.868954 3.504044 28 C 13.063329 11.953740 11.050725 5.080178 2.585923 29 C 12.231329 10.958883 10.155105 4.236717 3.507978 30 C 10.864700 9.637881 8.805939 2.851239 4.831176 31 C 14.465844 13.305262 12.432355 6.479358 1.155754 32 H 2.155347 2.099588 3.135324 9.013233 16.496221 33 H 2.146987 3.241007 2.139176 6.623427 14.042474 34 H 4.422192 4.264103 3.744706 5.812952 13.190453 35 H 6.884532 5.692573 6.137845 7.816556 14.393139 36 H 6.333011 4.809231 4.213459 2.552405 9.738019 37 H 9.233873 8.919619 7.695444 3.340673 7.702958 38 H 11.148067 10.569624 9.420584 4.074787 5.624626 39 H 13.418851 12.641799 11.574439 5.827783 3.485942 40 H 12.738700 11.314418 10.615976 4.875302 3.491929 41 H 10.293323 8.914095 8.188325 2.498330 5.645799 42 H 4.209866 2.513790 2.056238 4.789489 11.999520 43 H 3.977935 3.244801 2.078154 4.544452 11.814186 11 12 13 14 15 11 C 0.000000 12 C 2.098754 0.000000 13 C 3.486496 2.535053 0.000000 14 C 4.373279 3.322847 1.559351 0.000000 15 C 4.270887 3.870145 2.589452 1.574713 0.000000 16 C 4.456089 4.093836 3.625240 2.580221 1.400787 17 C 4.981286 5.106511 4.772655 3.851229 2.402757 18 C 5.383504 5.861445 5.166152 4.390033 2.815322 19 C 5.186898 5.667733 4.475517 3.865073 2.415079 20 C 4.635674 4.751149 3.203459 2.601017 1.396286 21 C 5.728136 4.690757 2.505317 1.482954 2.450276 22 C 6.881842 5.559836 3.578410 2.581280 3.640298 23 C 8.881154 7.225147 5.658340 4.765347 5.882713 24 C 9.076383 7.644632 5.694680 4.816619 5.796700 25 C 10.439260 9.067958 7.012847 6.187137 7.074350 26 C 11.532379 10.019340 8.117576 7.321406 8.291703 27 C 12.800490 11.343216 9.355836 8.583226 9.489897 28 C 13.084920 11.802581 9.633474 8.873672 9.642815 29 C 12.137986 11.012630 8.727501 7.968596 8.623083 30 C 10.795954 9.645551 7.388314 6.594087 7.289013 31 C 14.457921 13.208987 11.005536 10.268597 10.997769 32 H 1.079352 3.139978 4.472379 5.327204 5.020511 33 H 3.155921 1.078205 2.869658 3.442808 4.269101 34 H 4.587724 3.864426 3.859556 2.811187 2.182758 35 H 6.181279 6.824440 6.238414 5.471635 3.897360 36 H 6.014736 5.301082 2.910185 2.195322 2.690906 37 H 9.707009 7.943937 6.573050 5.712315 6.843103 38 H 11.491023 9.839941 8.147613 7.365011 8.433030 39 H 13.654543 12.113623 10.224392 9.466691 10.422300 40 H 12.537998 11.561813 9.188583 8.461980 8.989316 41 H 10.113278 9.125892 6.776093 5.990438 6.551774 42 H 3.757895 3.339464 1.086158 2.187119 2.862411 43 H 4.117067 2.766791 1.091185 2.156420 3.513810 16 17 18 19 20 16 C 0.000000 17 C 1.386065 0.000000 18 C 2.436267 1.394628 0.000000 19 C 2.775823 2.371790 1.379568 0.000000 20 C 2.393917 2.724861 2.385530 1.362430 0.000000 21 C 3.567387 4.701523 5.017019 4.291408 3.023773 22 C 4.515476 5.683346 6.116153 5.502214 4.315797 23 C 6.470594 7.654761 8.262777 7.812822 6.696705 24 C 6.578900 7.658521 8.036726 7.419256 6.337657 25 C 7.888473 8.879094 9.136592 8.459002 7.452656 26 C 9.024464 10.054926 10.403972 9.789176 8.770042 27 C 10.252022 11.220036 11.478890 10.821683 9.857396 28 C 10.485111 11.348974 11.439031 10.695383 9.814541 29 C 9.530424 10.326708 10.303741 9.496059 8.660854 30 C 8.200064 9.052696 9.097733 8.307872 7.406755 31 C 11.846375 12.662880 12.691932 11.929480 11.099432 32 H 5.109581 5.384468 5.643379 5.517878 5.194745 33 H 4.427474 5.578623 6.478138 6.333926 5.335994 34 H 1.081327 2.122586 3.395226 3.855268 3.396199 35 H 3.403112 2.146112 1.086559 2.173342 3.385039 36 H 3.966399 4.883804 4.891716 3.934213 2.722446 37 H 7.325560 8.513392 9.198673 8.820334 7.721968 38 H 9.076490 10.177837 10.662609 10.130134 9.066430 39 H 11.137733 12.132422 12.450804 11.832078 10.854055 40 H 9.937419 10.633836 10.471489 9.605578 8.862854 41 H 7.527365 8.307878 8.239873 7.383247 6.525926 42 H 4.096634 5.059770 5.159944 4.227877 2.976265 43 H 4.483135 5.723018 6.200924 5.518929 4.210695 21 22 23 24 25 21 C 0.000000 22 C 1.382796 0.000000 23 C 3.809649 2.441400 0.000000 24 C 3.541305 2.236667 1.402821 0.000000 25 C 4.821439 3.620973 2.556460 1.475480 0.000000 26 C 6.037801 4.745858 3.024370 2.512220 1.403071 27 C 7.239491 6.006164 4.409405 3.784260 2.425971 28 C 7.442635 6.357811 5.226297 4.278874 2.803532 29 C 6.498759 5.572752 4.974959 3.767327 2.425050 30 C 5.131244 4.187342 3.799960 2.488091 1.403421 31 C 8.823446 7.772494 6.630651 5.709030 4.233700 32 H 6.657132 7.862823 9.919334 10.071205 11.415250 33 H 4.706284 5.329438 6.682136 7.272905 8.715759 34 H 3.896185 4.623517 6.285121 6.622444 7.996973 35 H 6.046472 7.103791 9.196546 8.938332 9.976427 36 H 1.083090 2.083043 4.467182 3.871477 4.930118 37 H 4.854719 3.502181 1.079131 2.234960 2.940129 38 H 6.216183 4.857311 2.719602 2.747181 2.166225 39 H 8.170160 6.891347 5.060863 4.657259 3.407209 40 H 6.980690 6.213490 5.918225 4.633545 3.406552 41 H 4.510760 3.804876 4.077788 2.681174 2.149887 42 H 2.714636 3.907636 6.132229 5.928402 7.120179 43 H 2.762533 3.478333 5.231058 5.385873 6.697998 26 27 28 29 30 26 C 0.000000 27 C 1.387004 0.000000 28 C 2.413872 1.402337 0.000000 29 C 2.790044 2.426946 1.402858 0.000000 30 C 2.416787 2.791567 2.414809 1.386575 0.000000 31 C 3.721069 2.453333 1.430169 2.455681 3.722861 32 H 12.540155 13.792396 14.028859 13.038433 11.709858 33 H 9.553096 10.904355 11.479158 10.798970 9.433615 34 H 9.019795 10.302142 10.674068 9.831300 8.481318 35 H 11.243270 12.272162 12.175676 11.020265 9.868746 36 H 6.254537 7.330530 7.329898 6.240461 4.939172 37 H 2.890367 4.221712 5.270055 5.302561 4.314308 38 H 1.082815 2.128211 3.386481 3.872690 3.406223 39 H 2.147011 1.082627 2.156661 3.407671 3.874182 40 H 3.872803 3.407433 2.156788 1.082767 2.146458 41 H 3.395437 3.873372 3.396987 2.143716 1.081828 42 H 8.306979 9.459610 9.589524 8.585476 7.300945 43 H 7.688072 8.940627 9.320490 8.526991 7.205333 31 32 33 34 35 31 C 0.000000 32 H 15.388396 0.000000 33 H 12.895670 4.168106 0.000000 34 H 12.062007 5.311383 3.981929 0.000000 35 H 13.385343 6.299409 7.464068 4.262789 0.000000 36 H 8.648733 6.851827 5.482379 4.529987 5.867486 37 H 6.601526 10.760060 7.296410 7.032486 10.116165 38 H 4.579675 12.528393 9.270335 8.944453 11.533410 39 H 2.674028 14.665578 11.608682 11.120618 13.247792 40 H 2.676940 13.388984 11.434199 10.337780 11.127221 41 H 4.596682 10.981370 9.024943 7.921990 8.993768 42 H 10.912167 4.601027 3.840322 4.562417 6.193813 43 H 10.694103 5.143993 2.763982 4.539806 7.281030 36 37 38 39 40 36 H 0.000000 37 H 5.543729 0.000000 38 H 6.604091 2.227560 0.000000 39 H 8.326649 4.663582 2.449361 0.000000 40 H 6.567288 6.324461 4.955414 4.301366 0.000000 41 H 4.142934 4.800305 4.300937 4.955991 2.473744 42 H 2.696905 7.109045 8.464657 10.379548 8.933694 43 H 3.308441 6.067753 7.633059 9.748196 9.069511 41 42 43 41 H 0.000000 42 H 6.587208 0.000000 43 H 6.719427 1.777334 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078597 0.0579321 0.0547423 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9261621697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.74D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= -0.002361 0.001645 -0.001334 Rot= 1.000000 -0.000023 0.000033 0.000130 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3025 858. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1960 1831. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453368 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0033 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 -0.000104270 -0.000054736 -0.000042375 2 9 0.000062778 -0.000001707 0.000059229 3 9 -0.000142929 -0.000085368 -0.000172106 4 8 -0.000047949 -0.000267861 0.000099323 5 1 0.000106900 0.000064611 -0.000041204 6 7 -0.000002775 -0.000177063 -0.000045585 7 7 -0.000027524 0.000156450 -0.000001580 8 7 0.000011758 -0.000006608 -0.000101358 9 7 0.000019989 0.000074069 -0.000252531 10 7 -0.000016508 0.000032951 0.000056557 11 6 -0.000011451 0.000009370 0.000184201 12 6 0.000011589 -0.000038749 -0.000073722 13 6 -0.000007115 0.000040753 0.000007606 14 6 -0.000076404 0.000041885 -0.000014919 15 6 -0.000111525 -0.000061439 -0.000104226 16 6 0.000065398 0.000072509 0.000033987 17 6 -0.000070597 -0.000254343 -0.000109210 18 6 -0.000016730 0.000376266 0.000018791 19 6 -0.000018720 -0.000226661 -0.000022389 20 6 0.000167964 0.000300695 0.000211913 21 6 0.000083493 -0.000001249 -0.000081639 22 6 0.000032056 0.000050473 0.000174534 23 6 0.000050636 0.000058096 0.000087869 24 6 -0.000029633 -0.000199227 0.000050341 25 6 -0.000018931 0.000023573 0.000010243 26 6 0.000015577 -0.000129361 0.000018756 27 6 -0.000006489 -0.000103562 0.000097821 28 6 -0.000002921 0.000012244 -0.000007741 29 6 -0.000004531 0.000132319 -0.000030680 30 6 -0.000004238 0.000100246 0.000018343 31 6 0.000039817 -0.000075153 -0.000122606 32 1 -0.000022511 -0.000029449 0.000074741 33 1 0.000018824 0.000069532 -0.000017692 34 1 -0.000025330 0.000041496 0.000017388 35 1 0.000034834 -0.000039641 0.000041920 36 1 -0.000013256 -0.000000364 0.000019919 37 1 0.000025196 0.000039016 -0.000044309 38 1 -0.000022884 0.000088415 0.000018767 39 1 0.000011800 0.000030685 -0.000071411 40 1 0.000016005 -0.000063965 -0.000029434 41 1 -0.000016311 -0.000024634 0.000066467 42 1 0.000037400 0.000006045 0.000042108 43 1 0.000009519 0.000019441 -0.000024106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376266 RMS 0.000092411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234542 RMS 0.000051093 Search for a local minimum. Step number 10 out of a maximum of 236 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= -3.72D-06 DEPred=-3.61D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.3199D-01 8.9215D-02 Trust test= 1.03D+00 RLast= 2.97D-02 DXMaxT set to 8.92D-02 ITU= 1 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00246 0.00397 0.00850 0.01056 0.01085 Eigenvalues --- 0.01169 0.01456 0.01511 0.01611 0.01695 Eigenvalues --- 0.01754 0.01764 0.01782 0.01975 0.02049 Eigenvalues --- 0.02055 0.02088 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02167 0.02183 0.02189 0.02192 Eigenvalues --- 0.02211 0.02235 0.02239 0.02289 0.02300 Eigenvalues --- 0.02400 0.02455 0.02480 0.02501 0.03263 Eigenvalues --- 0.04397 0.04529 0.05425 0.06430 0.07177 Eigenvalues --- 0.07495 0.08542 0.09509 0.12879 0.14249 Eigenvalues --- 0.15691 0.15976 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16031 0.16121 Eigenvalues --- 0.16193 0.17264 0.20376 0.22040 0.22098 Eigenvalues --- 0.22222 0.22964 0.23451 0.23619 0.23669 Eigenvalues --- 0.23692 0.23976 0.24698 0.24961 0.24984 Eigenvalues --- 0.24997 0.25039 0.25233 0.25525 0.25749 Eigenvalues --- 0.26036 0.26434 0.26833 0.28821 0.33626 Eigenvalues --- 0.34022 0.34591 0.34694 0.35146 0.35220 Eigenvalues --- 0.35280 0.35526 0.35546 0.35647 0.35707 Eigenvalues --- 0.35754 0.35937 0.36059 0.36118 0.37386 Eigenvalues --- 0.38928 0.41019 0.41288 0.41485 0.42177 Eigenvalues --- 0.42932 0.43329 0.43893 0.45219 0.45275 Eigenvalues --- 0.45605 0.46383 0.46525 0.46694 0.47774 Eigenvalues --- 0.48099 0.48605 0.49759 0.51342 0.51937 Eigenvalues --- 0.52668 0.53234 0.54174 0.54425 0.55379 Eigenvalues --- 0.59808 0.65580 1.30814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.84233005D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84768 0.27692 -0.12460 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321528 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38012 0.00003 0.00006 0.00026 0.00033 3.38044 R2 3.20764 0.00000 -0.00004 0.00030 0.00026 3.20791 R3 2.57233 -0.00007 0.00003 -0.00036 -0.00033 2.57200 R4 2.61205 -0.00023 0.00058 -0.00093 -0.00035 2.61170 R5 1.82397 -0.00011 -0.00002 -0.00015 -0.00018 1.82379 R6 2.68564 0.00019 -0.00005 0.00058 0.00053 2.68617 R7 2.57709 0.00008 -0.00005 0.00015 0.00010 2.57719 R8 2.49504 -0.00010 -0.00007 -0.00010 -0.00017 2.49487 R9 2.57385 -0.00007 -0.00000 0.00005 0.00005 2.57390 R10 2.49500 -0.00003 0.00001 -0.00008 -0.00007 2.49493 R11 2.55544 0.00004 0.00006 0.00007 0.00014 2.55558 R12 2.73854 -0.00002 -0.00009 -0.00008 -0.00016 2.73837 R13 2.53831 -0.00013 0.00008 -0.00035 -0.00027 2.53804 R14 2.53531 0.00014 -0.00022 0.00041 0.00019 2.53550 R15 2.18406 0.00007 -0.00002 0.00004 0.00003 2.18408 R16 2.03968 -0.00008 0.00002 -0.00016 -0.00014 2.03954 R17 2.03751 -0.00007 0.00003 -0.00015 -0.00012 2.03740 R18 2.94675 0.00002 -0.00016 0.00005 -0.00011 2.94664 R19 2.05254 0.00002 0.00000 0.00007 0.00007 2.05261 R20 2.06204 -0.00002 0.00002 -0.00003 -0.00001 2.06203 R21 2.97578 0.00010 -0.00010 0.00038 0.00028 2.97605 R22 2.80238 -0.00007 0.00022 -0.00025 -0.00003 2.80235 R23 2.64710 -0.00007 0.00017 -0.00019 -0.00002 2.64709 R24 2.63860 0.00011 0.00004 0.00021 0.00025 2.63885 R25 2.61928 -0.00001 0.00000 0.00002 0.00003 2.61931 R26 2.04341 -0.00004 0.00005 -0.00008 -0.00003 2.04339 R27 2.63547 0.00021 -0.00010 0.00054 0.00044 2.63590 R28 2.60701 -0.00009 0.00011 -0.00046 -0.00035 2.60666 R29 2.05330 -0.00007 0.00004 -0.00017 -0.00012 2.05318 R30 2.57462 -0.00006 -0.00005 -0.00019 -0.00024 2.57438 R31 2.61311 0.00000 -0.00012 0.00013 0.00001 2.61312 R32 2.04674 0.00000 -0.00002 0.00002 0.00001 2.04675 R33 2.65095 -0.00008 0.00014 -0.00038 -0.00024 2.65071 R34 2.03926 -0.00006 0.00003 -0.00014 -0.00011 2.03915 R35 2.78825 0.00004 0.00000 0.00008 0.00008 2.78833 R36 2.65142 0.00004 -0.00004 0.00008 0.00004 2.65146 R37 2.65208 0.00007 0.00005 0.00013 0.00018 2.65226 R38 2.62106 -0.00004 -0.00004 -0.00008 -0.00012 2.62094 R39 2.04622 -0.00009 0.00006 -0.00020 -0.00014 2.04608 R40 2.65003 0.00004 0.00001 0.00008 0.00009 2.65013 R41 2.04587 -0.00008 0.00005 -0.00017 -0.00012 2.04575 R42 2.65102 0.00004 -0.00001 0.00007 0.00006 2.65108 R43 2.70263 -0.00008 -0.00001 -0.00018 -0.00019 2.70244 R44 2.62025 -0.00007 -0.00003 -0.00013 -0.00016 2.62008 R45 2.04613 -0.00007 0.00005 -0.00015 -0.00010 2.04603 R46 2.04436 -0.00007 0.00002 -0.00015 -0.00013 2.04423 A1 1.55101 -0.00002 -0.00003 -0.00017 -0.00020 1.55081 A2 1.91783 -0.00007 0.00018 -0.00047 -0.00029 1.91754 A3 1.79531 -0.00014 0.00004 -0.00021 -0.00017 1.79514 A4 1.79182 -0.00016 -0.00004 -0.00021 -0.00025 1.79157 A5 1.90788 0.00009 0.00002 0.00006 0.00008 1.90796 A6 2.11345 -0.00005 0.00000 -0.00007 -0.00007 2.11339 A7 2.26176 -0.00004 -0.00002 0.00001 -0.00001 2.26175 A8 1.96928 -0.00003 0.00000 -0.00009 -0.00009 1.96919 A9 2.00429 0.00017 0.00002 0.00027 0.00029 2.00458 A10 2.15380 -0.00008 0.00003 -0.00013 -0.00010 2.15371 A11 2.12506 -0.00009 -0.00005 -0.00014 -0.00019 2.12487 A12 1.92546 0.00003 -0.00004 0.00009 0.00005 1.92552 A13 2.21232 0.00000 -0.00007 0.00014 0.00007 2.21239 A14 2.14540 -0.00004 0.00011 -0.00023 -0.00012 2.14528 A15 1.97305 -0.00004 0.00001 -0.00002 -0.00001 1.97304 A16 1.87677 0.00003 0.00017 0.00010 0.00027 1.87705 A17 1.90184 -0.00000 -0.00018 0.00005 -0.00013 1.90171 A18 1.92414 0.00002 0.00014 0.00010 0.00024 1.92439 A19 1.87763 0.00003 -0.00012 0.00012 -0.00000 1.87763 A20 1.90990 -0.00003 -0.00002 -0.00038 -0.00040 1.90950 A21 1.82903 -0.00001 -0.00009 0.00008 -0.00001 1.82902 A22 1.95026 0.00005 0.00013 0.00047 0.00060 1.95086 A23 1.94870 0.00001 -0.00026 0.00015 -0.00011 1.94859 A24 1.94474 0.00002 0.00045 -0.00018 0.00026 1.94500 A25 1.93465 -0.00003 0.00023 -0.00040 -0.00016 1.93449 A26 1.85844 -0.00003 -0.00044 -0.00012 -0.00056 1.85788 A27 2.09696 -0.00002 0.00001 -0.00000 0.00001 2.09696 A28 2.13081 0.00002 0.00031 -0.00016 0.00015 2.13096 A29 2.05444 -0.00000 -0.00030 0.00018 -0.00012 2.05432 A30 2.07908 0.00007 -0.00004 0.00042 0.00038 2.07946 A31 2.14009 -0.00003 0.00036 -0.00022 0.00014 2.14022 A32 2.06238 -0.00004 -0.00034 -0.00019 -0.00053 2.06185 A33 2.06058 -0.00003 -0.00004 -0.00002 -0.00006 2.06052 A34 2.08577 0.00009 -0.00008 0.00039 0.00030 2.08607 A35 2.13557 -0.00006 0.00013 -0.00038 -0.00025 2.13532 A36 2.05088 -0.00007 0.00014 -0.00056 -0.00043 2.05045 A37 2.08105 0.00002 -0.00002 0.00023 0.00021 2.08127 A38 2.14946 0.00004 -0.00013 0.00034 0.00021 2.14967 A39 2.11037 0.00014 -0.00043 0.00129 0.00087 2.11124 A40 2.05739 0.00009 -0.00019 0.00060 0.00042 2.05781 A41 2.09217 -0.00001 -0.00033 0.00038 0.00005 2.09222 A42 2.13259 -0.00008 0.00051 -0.00100 -0.00048 2.13211 A43 2.24233 0.00003 -0.00012 0.00027 0.00015 2.24247 A44 2.03814 0.00001 -0.00004 0.00009 0.00006 2.03820 A45 2.00270 -0.00004 0.00015 -0.00037 -0.00021 2.00248 A46 1.95731 0.00004 0.00000 0.00014 0.00014 1.95745 A47 2.19585 0.00001 -0.00001 0.00009 0.00008 2.19594 A48 2.12902 -0.00005 0.00000 -0.00021 -0.00020 2.12882 A49 1.95148 0.00002 -0.00000 0.00007 0.00007 1.95155 A50 2.09821 -0.00003 0.00009 -0.00018 -0.00009 2.09813 A51 2.23344 0.00001 -0.00009 0.00011 0.00001 2.23345 A52 1.99562 -0.00001 0.00003 0.00004 0.00007 1.99569 A53 2.10105 0.00003 0.00005 -0.00002 0.00002 2.10107 A54 2.18642 -0.00002 -0.00007 -0.00002 -0.00009 2.18633 A55 2.12121 -0.00007 0.00006 -0.00024 -0.00017 2.12104 A56 2.08695 0.00005 -0.00003 0.00018 0.00015 2.08711 A57 2.07502 0.00002 -0.00004 0.00005 0.00002 2.07504 A58 2.10836 -0.00001 0.00001 -0.00001 -0.00000 2.10836 A59 2.10666 0.00002 0.00003 0.00004 0.00007 2.10674 A60 2.06812 -0.00000 -0.00004 -0.00003 -0.00007 2.06805 A61 2.09185 -0.00004 0.00005 -0.00011 -0.00006 2.09179 A62 2.09909 -0.00000 -0.00003 -0.00005 -0.00009 2.09900 A63 2.09225 0.00004 -0.00002 0.00017 0.00015 2.09239 A64 2.09094 0.00007 -0.00007 0.00018 0.00011 2.09106 A65 2.09478 -0.00004 0.00006 -0.00012 -0.00006 2.09472 A66 2.09746 -0.00003 0.00001 -0.00006 -0.00005 2.09741 A67 2.09307 -0.00004 0.00004 -0.00011 -0.00008 2.09299 A68 2.09150 0.00004 -0.00002 0.00017 0.00015 2.09164 A69 2.09862 -0.00000 -0.00001 -0.00005 -0.00007 2.09855 A70 2.10712 -0.00000 0.00001 0.00000 0.00001 2.10713 A71 2.08069 0.00003 -0.00003 0.00011 0.00008 2.08077 A72 2.09537 -0.00002 0.00002 -0.00011 -0.00009 2.09528 A73 3.14018 0.00003 -0.00214 0.00181 -0.00033 3.13985 A74 3.14148 -0.00000 0.00010 -0.00059 -0.00050 3.14099 D1 -0.00562 -0.00005 -0.00016 -0.00087 -0.00102 -0.00664 D2 3.08837 -0.00002 -0.00032 -0.00026 -0.00057 3.08779 D3 -0.00177 0.00005 0.00019 0.00072 0.00091 -0.00086 D4 3.12907 0.00002 0.00018 0.00038 0.00056 3.12963 D5 -2.82851 0.00001 0.00273 0.00179 0.00452 -2.82399 D6 -0.72010 0.00004 0.00329 0.00187 0.00516 -0.71494 D7 1.35926 0.00004 0.00265 0.00214 0.00478 1.36404 D8 0.00324 -0.00001 -0.00006 -0.00005 -0.00011 0.00314 D9 3.13748 0.00000 -0.00001 0.00003 0.00002 3.13750 D10 -0.00344 0.00001 0.00004 0.00007 0.00010 -0.00334 D11 3.13776 0.00001 -0.00004 0.00036 0.00033 3.13808 D12 -0.00060 -0.00000 -0.00003 0.00003 0.00000 -0.00060 D13 -3.12928 -0.00001 -0.00018 0.00009 -0.00009 -3.12937 D14 -0.00167 0.00001 0.00006 0.00001 0.00007 -0.00160 D15 -3.13604 -0.00000 0.00001 -0.00007 -0.00006 -3.13610 D16 0.00270 -0.00000 -0.00000 -0.00007 -0.00007 0.00263 D17 -3.13852 -0.00001 0.00007 -0.00035 -0.00028 -3.13880 D18 3.12994 -0.00000 0.00016 -0.00012 0.00003 3.12997 D19 -0.01128 -0.00001 0.00023 -0.00041 -0.00018 -0.01146 D20 1.77008 -0.00000 -0.00068 -0.00023 -0.00091 1.76917 D21 -0.35787 -0.00002 -0.00098 -0.00042 -0.00140 -0.35927 D22 -2.42641 0.00000 -0.00095 -0.00006 -0.00100 -2.42742 D23 -1.35570 -0.00000 -0.00085 -0.00017 -0.00102 -1.35672 D24 2.79954 -0.00002 -0.00115 -0.00035 -0.00151 2.79803 D25 0.73100 0.00000 -0.00113 0.00001 -0.00112 0.72988 D26 0.01183 0.00004 0.00007 0.00078 0.00085 0.01268 D27 -3.08425 0.00001 0.00023 0.00019 0.00041 -3.08384 D28 -0.01351 -0.00001 0.00008 -0.00023 -0.00015 -0.01366 D29 3.14141 -0.00001 -0.00001 -0.00032 -0.00032 3.14109 D30 1.13295 0.00002 -0.00087 0.00240 0.00153 1.13448 D31 -0.97910 -0.00004 -0.00122 0.00189 0.00067 -0.97844 D32 -3.04547 0.00000 -0.00112 0.00242 0.00130 -3.04417 D33 -3.04909 0.00004 -0.00055 0.00259 0.00204 -3.04705 D34 1.12204 -0.00002 -0.00090 0.00208 0.00118 1.12322 D35 -0.94433 0.00002 -0.00080 0.00261 0.00182 -0.94252 D36 -0.96761 0.00003 -0.00057 0.00227 0.00170 -0.96591 D37 -3.07967 -0.00003 -0.00092 0.00176 0.00084 -3.07883 D38 1.13715 0.00002 -0.00082 0.00229 0.00147 1.13862 D39 -0.04137 0.00001 0.00062 0.00024 0.00086 -0.04051 D40 -3.13444 0.00000 0.00020 -0.00027 -0.00007 -3.13452 D41 1.99824 0.00003 0.00089 0.00052 0.00141 1.99965 D42 -1.09483 0.00003 0.00046 0.00001 0.00047 -1.09436 D43 -2.17341 -0.00001 0.00115 -0.00015 0.00100 -2.17241 D44 1.01671 -0.00002 0.00073 -0.00066 0.00007 1.01678 D45 0.10199 -0.00005 -0.00233 -0.00066 -0.00298 0.09901 D46 -3.03131 -0.00004 -0.00169 -0.00054 -0.00224 -3.03355 D47 -1.93018 -0.00002 -0.00220 -0.00060 -0.00280 -1.93299 D48 1.21969 -0.00001 -0.00157 -0.00048 -0.00205 1.21764 D49 2.23501 -0.00000 -0.00261 -0.00007 -0.00268 2.23234 D50 -0.89830 0.00000 -0.00197 0.00005 -0.00193 -0.90022 D51 -3.11428 -0.00001 -0.00029 -0.00050 -0.00078 -3.11506 D52 -0.03532 0.00001 -0.00082 -0.00009 -0.00091 -0.03623 D53 -0.01912 0.00000 0.00014 -0.00002 0.00012 -0.01900 D54 3.05984 0.00001 -0.00039 0.00038 -0.00001 3.05983 D55 0.06453 0.00003 0.00028 0.00106 0.00134 0.06587 D56 -3.12615 0.00001 0.00032 0.00072 0.00104 -3.12512 D57 -3.02966 0.00003 -0.00014 0.00057 0.00043 -3.02924 D58 0.06283 0.00000 -0.00011 0.00023 0.00012 0.06296 D59 -3.13978 -0.00000 -0.00011 -0.00018 -0.00029 -3.14007 D60 -0.05265 -0.00001 -0.00004 -0.00039 -0.00043 -0.05308 D61 0.06165 -0.00001 0.00038 -0.00056 -0.00019 0.06146 D62 -3.13440 -0.00002 0.00044 -0.00078 -0.00033 -3.13474 D63 -3.11617 0.00000 0.00001 0.00029 0.00030 -3.11587 D64 0.08772 -0.00000 0.00017 0.00024 0.00040 0.08812 D65 0.08065 0.00001 -0.00006 0.00052 0.00046 0.08110 D66 -2.99865 0.00001 0.00010 0.00047 0.00056 -2.99809 D67 -0.03653 -0.00001 0.00008 -0.00030 -0.00021 -0.03674 D68 3.04013 -0.00001 -0.00008 -0.00025 -0.00032 3.03981 D69 3.05676 -0.00002 0.00003 -0.00041 -0.00038 3.05638 D70 -0.03479 0.00000 -0.00001 -0.00007 -0.00008 -0.03487 D71 0.06354 -0.00004 0.00101 -0.00129 -0.00028 0.06326 D72 -3.13004 -0.00000 0.00083 -0.00061 0.00022 -3.12982 D73 -3.08620 -0.00005 0.00039 -0.00140 -0.00101 -3.08721 D74 0.00341 -0.00001 0.00021 -0.00072 -0.00052 0.00289 D75 0.00901 -0.00003 -0.00020 -0.00045 -0.00065 0.00835 D76 3.13652 -0.00003 -0.00011 -0.00036 -0.00047 3.13605 D77 -3.12079 -0.00000 -0.00018 -0.00009 -0.00027 -3.12106 D78 0.00672 0.00000 -0.00009 0.00000 -0.00008 0.00663 D79 -3.01519 -0.00000 -0.00092 -0.00042 -0.00134 -3.01654 D80 0.12520 -0.00001 -0.00085 -0.00049 -0.00134 0.12386 D81 0.14127 -0.00001 -0.00102 -0.00052 -0.00154 0.13973 D82 -3.00153 -0.00001 -0.00095 -0.00059 -0.00153 -3.00306 D83 -3.13964 -0.00000 0.00007 -0.00006 0.00001 -3.13963 D84 0.01183 -0.00001 0.00005 -0.00016 -0.00012 0.01171 D85 0.00315 0.00000 -0.00001 0.00001 0.00000 0.00315 D86 -3.12857 -0.00000 -0.00003 -0.00009 -0.00012 -3.12869 D87 3.13869 0.00000 -0.00005 0.00009 0.00004 3.13873 D88 -0.00092 0.00000 -0.00008 0.00011 0.00003 -0.00090 D89 -0.00408 0.00000 0.00002 0.00002 0.00005 -0.00403 D90 3.13950 0.00000 -0.00001 0.00004 0.00003 3.13953 D91 -0.00037 -0.00000 0.00000 -0.00003 -0.00002 -0.00040 D92 -3.13889 -0.00000 -0.00002 -0.00004 -0.00007 -3.13895 D93 3.13156 0.00000 0.00002 0.00007 0.00010 3.13166 D94 -0.00695 0.00000 -0.00000 0.00006 0.00006 -0.00690 D95 -0.00154 0.00000 -0.00002 0.00001 -0.00000 -0.00154 D96 3.14121 0.00000 -0.00006 0.00002 -0.00003 3.14118 D97 3.13699 0.00000 0.00001 0.00003 0.00004 3.13703 D98 -0.00345 0.00000 -0.00003 0.00004 0.00001 -0.00344 D99 0.00062 0.00000 0.00003 0.00002 0.00005 0.00067 D100 -3.14125 -0.00000 0.00002 0.00000 0.00002 -3.14123 D101 3.14106 0.00000 0.00007 0.00001 0.00008 3.14114 D102 -0.00081 -0.00000 0.00006 -0.00001 0.00005 -0.00076 D103 0.00222 -0.00000 -0.00004 -0.00004 -0.00007 0.00215 D104 -3.14138 -0.00000 -0.00000 -0.00005 -0.00005 -3.14143 D105 -3.13909 -0.00000 -0.00003 -0.00002 -0.00005 -3.13914 D106 0.00050 -0.00000 0.00001 -0.00004 -0.00003 0.00047 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013964 0.001800 NO RMS Displacement 0.003216 0.001200 NO Predicted change in Energy=-1.421056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108404 5.329408 7.715865 2 9 0 -0.389082 7.458334 1.432038 3 9 0 2.944064 10.187325 4.792887 4 8 0 2.683991 5.919923 5.018295 5 1 0 1.744032 5.733361 4.903812 6 7 0 5.282612 6.048470 1.649624 7 7 0 4.962390 8.114462 2.513179 8 7 0 4.774991 7.162978 3.469598 9 7 0 1.870773 7.713933 8.751903 10 7 0 -0.040026 9.159125 15.984297 11 6 0 5.262049 7.396855 1.446250 12 6 0 4.970155 5.939411 2.927699 13 6 0 4.407007 7.525307 4.823537 14 6 0 2.889313 7.322898 5.118547 15 6 0 1.993150 8.118979 4.097112 16 6 0 1.165139 7.429804 3.201783 17 6 0 0.409069 8.150169 2.290384 18 6 0 0.393565 9.544803 2.270611 19 6 0 1.241690 10.203162 3.136605 20 6 0 2.029961 9.511969 4.006521 21 6 0 2.541689 7.831607 6.467427 22 6 0 2.172937 7.112631 7.589586 23 6 0 1.683325 5.494613 9.351008 24 6 0 1.607381 6.841191 9.736377 25 6 0 1.255971 7.322548 11.086180 26 6 0 1.121191 6.439342 12.168057 27 6 0 0.788048 6.908008 13.430187 28 6 0 0.582713 8.280308 13.633462 29 6 0 0.717256 9.172266 12.559027 30 6 0 1.051605 8.694360 11.301184 31 6 0 0.238582 8.767402 14.933236 32 1 0 5.478493 7.857494 0.494511 33 1 0 4.874514 5.026300 3.492921 34 1 0 1.131477 6.350169 3.151845 35 1 0 -0.315823 10.058739 1.627874 36 1 0 2.568114 8.905507 6.605738 37 1 0 1.498246 4.619793 9.955025 38 1 0 1.283889 5.376827 12.037988 39 1 0 0.688708 6.219094 14.259327 40 1 0 0.559184 10.231900 12.715425 41 1 0 1.156050 9.380265 10.471229 42 1 0 4.683340 8.565393 4.970785 43 1 0 4.964857 6.899568 5.522055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089164 0.000000 3 F 5.730749 5.463749 0.000000 4 O 2.820796 4.967064 4.281257 0.000000 5 H 2.864191 4.424807 4.614128 0.965108 0.000000 6 N 6.884180 5.848347 5.699037 4.256443 4.817736 7 N 6.555129 5.498874 3.683404 4.035184 4.662895 8 N 5.338862 5.559365 3.774925 2.883736 3.645200 9 N 2.610709 7.665031 4.789930 4.221329 4.329727 10 N 9.362129 14.655469 11.627969 11.754399 11.734389 11 C 7.316275 5.651483 4.935560 4.646205 5.205611 12 C 5.611440 5.767629 5.062483 3.097986 3.788845 13 C 4.297803 5.874454 3.037676 2.363043 3.210755 14 C 3.365989 4.935237 2.883399 1.421459 1.970890 15 C 4.570598 3.635120 2.380419 2.482274 2.530612 16 C 5.067381 2.355507 3.646931 2.808268 2.471829 17 C 6.346675 1.361043 4.103502 4.194135 3.801723 18 C 7.096550 2.380986 3.644140 5.092699 4.825412 19 C 6.743463 3.619261 2.375205 4.895623 4.832649 20 C 5.590994 4.086214 1.382050 3.788699 3.894197 21 C 2.829723 5.838141 2.918116 2.403074 2.735651 22 C 1.788853 6.678237 4.227281 2.880151 3.049546 23 C 1.697551 8.417907 6.662393 4.467060 4.454014 24 C 2.572737 8.563222 6.117305 4.926268 4.959803 25 C 4.007277 9.794238 7.117735 6.389509 6.401984 26 C 4.693458 10.889507 8.471327 7.336976 7.324998 27 C 6.073615 12.068308 9.487111 8.679334 8.659837 28 C 6.786272 12.267631 9.347110 9.176485 9.167464 29 C 6.337118 11.312445 8.142601 8.444431 8.454741 30 C 5.029337 10.050044 6.940337 7.059523 7.083314 31 C 8.210145 13.579026 10.590680 10.601613 10.585893 32 H 8.360424 5.955394 5.507039 5.659333 6.156304 33 H 5.057321 6.153655 5.661513 2.814911 3.505776 34 H 4.777721 2.549091 4.549973 2.465573 1.955777 35 H 8.081280 2.608798 4.545405 6.133811 5.803763 36 H 3.772559 6.132412 2.251849 3.383358 3.692990 37 H 2.426867 9.179358 7.728872 5.240956 5.178339 38 H 4.400321 10.936987 8.853732 7.178532 7.157885 39 H 6.754552 12.932002 10.509376 9.458717 9.427371 40 H 7.171479 11.657902 8.273829 9.074897 9.091866 41 H 4.990836 9.369537 6.007654 6.636494 6.681449 42 H 4.963603 6.283134 2.384825 3.316348 4.082208 43 H 3.929062 6.760556 3.927421 2.532949 3.480801 6 7 8 9 10 6 N 0.000000 7 N 2.261988 0.000000 8 N 2.193653 1.362049 0.000000 9 N 8.053370 6.974252 6.053162 0.000000 10 N 15.604151 14.407863 13.556795 7.618876 0.000000 11 C 1.363790 1.320262 2.094245 8.060636 15.574736 12 C 1.320227 2.214212 1.352353 6.832016 14.350722 13 C 3.608525 2.448123 1.449084 4.679756 12.124687 14 C 4.402894 3.422305 2.510058 3.793626 11.402512 15 C 4.593230 3.365301 3.007715 4.673983 12.104581 16 C 4.612035 3.919445 3.629594 5.602006 12.955140 17 C 5.345945 4.558908 4.628863 6.639135 13.738375 18 C 6.042578 4.793629 5.129090 6.895026 13.725959 19 C 5.983446 4.312185 4.673096 6.174429 12.953610 20 C 5.303822 3.575226 3.652566 5.077098 12.160447 21 C 5.822668 4.644984 3.797589 2.383863 9.949793 22 C 6.788643 5.878319 4.873143 1.343073 8.919446 23 C 8.518976 8.023203 6.850754 2.306392 7.771687 24 C 8.918032 8.065475 7.029211 1.341731 6.864640 25 C 10.338555 9.373421 8.391739 2.445407 5.389265 26 C 11.318464 10.525089 9.462403 3.722440 4.827975 27 C 12.638101 11.749967 10.731917 4.869102 3.503814 28 C 13.064552 11.952815 11.051142 5.080305 2.585837 29 C 12.231748 10.957152 10.154810 4.236925 3.508009 30 C 10.865301 9.636366 8.805820 2.851510 4.831068 31 C 14.466830 13.304079 12.432545 6.479408 1.155768 32 H 2.155278 2.099385 3.135030 9.012257 16.494902 33 H 2.146886 3.241043 2.139122 6.625913 14.045193 34 H 4.424885 4.265738 3.746575 5.810943 13.188423 35 H 6.886596 5.694165 6.139525 7.812241 14.387225 36 H 6.332000 4.807010 4.212135 2.551893 9.737767 37 H 9.238086 8.921551 7.698416 3.340656 7.702204 38 H 11.151637 10.571093 9.423133 4.074906 5.624223 39 H 13.421538 12.642341 11.576134 5.827825 3.485736 40 H 12.738281 11.311834 10.614924 4.875442 3.492195 41 H 10.293206 8.911848 8.187547 2.498714 5.645656 42 H 4.210005 2.514168 2.056388 4.788775 11.998339 43 H 3.977570 3.244890 2.077983 4.546258 11.815793 11 12 13 14 15 11 C 0.000000 12 C 2.098579 0.000000 13 C 3.486210 2.535035 0.000000 14 C 4.372770 3.323215 1.559294 0.000000 15 C 4.270156 3.870478 2.589757 1.574859 0.000000 16 C 4.457315 4.095673 3.626143 2.580347 1.400777 17 C 4.983118 5.108535 4.773974 3.851558 2.403030 18 C 5.384737 5.863088 5.167544 4.390486 2.815627 19 C 5.186130 5.667862 4.476145 3.865059 2.414765 20 C 4.634122 4.750976 3.203855 2.601369 1.396419 21 C 5.727267 4.691218 2.505116 1.482937 2.449872 22 C 6.882149 5.561840 3.579442 2.581364 3.639016 23 C 8.883186 7.229108 5.660403 4.765581 5.881047 24 C 9.076979 7.647192 5.695780 4.816610 5.795073 25 C 10.439465 9.070228 7.013618 6.187119 7.072822 26 C 11.533459 10.022408 8.118983 7.321373 8.289852 27 C 12.801187 11.345944 9.356941 8.583170 9.488151 28 C 13.084525 11.804355 9.633796 8.873602 9.641438 29 C 12.136763 11.013672 8.727230 7.968609 8.622141 30 C 10.794956 9.646762 7.388188 6.594169 7.288088 31 C 14.457261 13.210535 11.005662 10.268450 10.996388 32 H 1.079280 3.139722 4.472013 5.326478 5.019435 33 H 3.155721 1.078144 2.869519 3.443552 4.269891 34 H 4.589796 3.867093 3.860648 2.811425 2.182819 35 H 6.183145 6.826417 6.239845 5.471976 3.897584 36 H 6.012789 5.300518 2.909075 2.195348 2.691173 37 H 9.709661 7.948512 6.575338 5.712561 6.841372 38 H 11.493093 9.843903 8.149733 7.365001 8.430894 39 H 13.655677 12.116716 10.225756 9.466515 10.420257 40 H 12.535897 11.562080 9.187670 8.461935 8.988660 41 H 10.111547 9.126429 6.775398 5.990672 6.551408 42 H 3.758022 3.339498 1.086195 2.187272 2.863514 43 H 4.116771 2.766336 1.091180 2.156365 3.514039 16 17 18 19 20 16 C 0.000000 17 C 1.386080 0.000000 18 C 2.436315 1.394861 0.000000 19 C 2.775180 2.371525 1.379384 0.000000 20 C 2.393936 2.725237 2.385845 1.362304 0.000000 21 C 3.566618 4.700770 5.016249 4.290530 3.023499 22 C 4.513211 5.680604 6.113357 5.499786 4.314583 23 C 6.467337 7.650368 8.258302 7.809244 6.694988 24 C 6.575938 7.654553 8.032467 7.415765 6.335841 25 C 7.885650 8.875147 9.132165 8.455406 7.450786 26 C 9.020920 10.049998 10.398691 9.785090 8.767986 27 C 10.248645 11.215249 11.473642 10.817655 9.855377 28 C 10.482485 11.345154 11.434558 10.691849 9.812722 29 C 9.528629 10.323986 10.300246 9.493145 8.659327 30 C 8.198310 9.050056 9.094368 8.304996 7.405253 31 C 11.843760 12.659058 12.687413 11.925944 11.097591 32 H 5.110506 5.386082 5.644293 5.516641 5.192676 33 H 4.429566 5.580758 6.479955 6.334373 5.336338 34 H 1.081314 2.122261 3.395111 3.854600 3.396282 35 H 3.403195 2.146399 1.086495 2.173240 3.385206 36 H 3.966477 4.884085 4.891900 3.934233 2.722744 37 H 7.322117 8.508618 9.193817 8.816500 7.720156 38 H 9.072339 10.172145 10.656753 10.125706 9.064243 39 H 11.133826 12.126947 12.444950 11.827660 10.851821 40 H 9.936212 10.631915 10.468700 9.603147 8.861517 41 H 7.526567 8.306464 8.237633 7.381138 6.524838 42 H 4.098374 5.062248 5.162592 4.229830 2.977622 43 H 4.483600 5.723889 6.202086 5.519609 4.211306 21 22 23 24 25 21 C 0.000000 22 C 1.382803 0.000000 23 C 3.809642 2.441375 0.000000 24 C 3.541170 2.236569 1.402694 0.000000 25 C 4.821317 3.620920 2.556325 1.475521 0.000000 26 C 6.037664 4.745722 3.023949 2.512157 1.403095 27 C 7.239359 6.006031 4.408958 3.784179 2.425935 28 C 7.442511 6.357728 5.225979 4.278817 2.803431 29 C 6.498731 5.572830 4.974918 3.767438 2.425067 30 C 5.131267 4.187506 3.800084 2.488321 1.403517 31 C 8.823261 7.772334 6.630211 5.708874 4.233500 32 H 6.655916 7.862673 9.920890 10.071269 11.414873 33 H 4.707388 5.332351 6.687316 7.276588 8.719186 34 H 3.895696 4.621638 6.282208 6.619943 7.994667 35 H 6.045392 7.100387 9.191009 8.933037 9.970799 36 H 1.083093 2.082913 4.466941 3.871086 4.929690 37 H 4.854674 3.502106 1.079073 2.234799 2.939914 38 H 6.216040 4.857129 2.719059 2.747076 2.166229 39 H 8.169911 6.891066 5.060210 4.657043 3.407089 40 H 6.980631 6.213554 5.918182 4.633611 3.406506 41 H 4.510961 3.805270 4.078138 2.681530 2.149965 42 H 2.713862 3.907782 6.133199 5.928343 7.119661 43 H 2.762999 3.480647 5.234810 5.388558 6.700316 26 27 28 29 30 26 C 0.000000 27 C 1.386941 0.000000 28 C 2.413820 1.402387 0.000000 29 C 2.790143 2.427096 1.402891 0.000000 30 C 2.416902 2.791625 2.414709 1.386489 0.000000 31 C 3.720898 2.453246 1.430070 2.455588 3.722653 32 H 12.540690 13.792517 14.027811 13.036509 11.708197 33 H 9.557306 10.908221 11.482103 10.801209 9.436009 34 H 9.016659 10.299197 10.671967 9.830101 8.480174 35 H 11.236569 12.265408 12.169812 11.015588 9.864295 36 H 6.254195 7.330194 7.329502 6.240071 4.938785 37 H 2.889712 4.221026 5.269580 5.302432 4.314363 38 H 1.082740 2.128049 3.386353 3.872714 3.406297 39 H 2.146850 1.082564 2.156744 3.407794 3.874177 40 H 3.872850 3.407568 2.156863 1.082715 2.146296 41 H 3.395507 3.873360 3.396813 2.143526 1.081758 42 H 8.307208 9.459477 9.588450 8.583678 7.299320 43 H 7.691223 8.943397 9.322261 8.527968 7.206465 31 32 33 34 35 31 C 0.000000 32 H 15.387053 0.000000 33 H 12.898392 4.167843 0.000000 34 H 12.059911 5.313191 3.984882 0.000000 35 H 13.379371 6.301119 7.466153 4.262706 0.000000 36 H 8.648296 6.849506 5.482459 4.530238 5.867381 37 H 6.600909 10.762268 7.302275 7.029365 10.110115 38 H 4.579424 12.529976 9.275432 8.940591 11.526051 39 H 2.674068 14.666171 11.612891 11.117077 13.240301 40 H 2.676981 13.386118 11.435686 10.337187 11.123372 41 H 4.596396 10.978946 9.026670 7.921835 8.990643 42 H 10.910871 4.601133 3.840028 4.564153 6.196513 43 H 10.695644 5.143700 2.763093 4.540324 7.282211 36 37 38 39 40 36 H 0.000000 37 H 5.543436 0.000000 38 H 6.603799 2.226609 0.000000 39 H 8.326249 4.662632 2.449082 0.000000 40 H 6.566841 6.324349 4.955387 4.301514 0.000000 41 H 4.142625 4.800589 4.300999 4.955916 2.473448 42 H 2.694982 7.110220 8.465729 10.379750 8.931145 43 H 3.307950 6.071736 7.637123 9.751329 9.069672 41 42 43 41 H 0.000000 42 H 6.584881 0.000000 43 H 6.719761 1.777111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3077481 0.0579368 0.0547602 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9301863667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.75D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.000836 -0.001369 0.001023 Rot= 1.000000 0.000029 -0.000015 -0.000058 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2561 1186. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3217 1097. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453548 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0033 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 -0.000020469 0.000040824 0.000032080 2 9 0.000002594 -0.000023054 0.000002467 3 9 -0.000105615 -0.000102455 -0.000113525 4 8 -0.000027155 -0.000032230 0.000043403 5 1 0.000034497 0.000016856 -0.000029428 6 7 0.000013865 -0.000082220 -0.000073879 7 7 -0.000019817 0.000029085 0.000012878 8 7 0.000033909 -0.000017687 -0.000099584 9 7 0.000027060 0.000036484 -0.000115673 10 7 0.000005385 0.000039764 0.000035586 11 6 -0.000003841 0.000023107 0.000066253 12 6 -0.000019073 0.000033770 0.000030121 13 6 0.000004945 0.000041134 0.000050876 14 6 -0.000006927 -0.000003093 0.000067243 15 6 -0.000113873 -0.000032072 -0.000059875 16 6 0.000048895 0.000053179 0.000005926 17 6 -0.000002313 -0.000075314 -0.000041362 18 6 -0.000001709 0.000115318 0.000013566 19 6 -0.000027272 -0.000025455 -0.000026308 20 6 0.000167088 0.000118975 0.000175874 21 6 0.000026155 -0.000047777 -0.000112167 22 6 -0.000002602 -0.000012346 0.000070207 23 6 0.000008162 0.000019491 -0.000024722 24 6 -0.000020689 -0.000097099 0.000081732 25 6 -0.000011905 0.000049225 0.000002202 26 6 0.000013919 -0.000069630 -0.000020472 27 6 -0.000012769 -0.000018785 0.000086110 28 6 0.000020730 0.000001743 -0.000036314 29 6 -0.000010865 0.000068824 0.000018142 30 6 0.000020016 -0.000018220 -0.000029352 31 6 -0.000013329 -0.000073237 -0.000036846 32 1 -0.000007653 -0.000015080 0.000021314 33 1 0.000005686 0.000026625 0.000004601 34 1 -0.000018749 0.000012076 0.000021298 35 1 0.000005395 -0.000025916 0.000019854 36 1 0.000005549 0.000009526 0.000005241 37 1 0.000008280 0.000009235 -0.000026100 38 1 -0.000013328 0.000043377 0.000004981 39 1 0.000004698 0.000019901 -0.000026822 40 1 0.000007773 -0.000033760 -0.000007442 41 1 -0.000006932 -0.000006397 0.000018683 42 1 0.000010277 -0.000003355 0.000000623 43 1 -0.000007995 0.000006664 -0.000011390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175874 RMS 0.000048398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184750 RMS 0.000024415 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.80D-06 DEPred=-1.42D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.5004D-01 3.8484D-02 Trust test= 1.27D+00 RLast= 1.28D-02 DXMaxT set to 8.92D-02 ITU= 1 1 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00278 0.00308 0.00851 0.01064 0.01081 Eigenvalues --- 0.01182 0.01455 0.01511 0.01611 0.01727 Eigenvalues --- 0.01754 0.01761 0.01781 0.01976 0.02044 Eigenvalues --- 0.02055 0.02072 0.02115 0.02121 0.02132 Eigenvalues --- 0.02156 0.02158 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02217 0.02242 0.02291 0.02306 Eigenvalues --- 0.02401 0.02455 0.02479 0.02501 0.03191 Eigenvalues --- 0.04356 0.04648 0.05447 0.06502 0.07220 Eigenvalues --- 0.07569 0.08440 0.09504 0.12795 0.13149 Eigenvalues --- 0.15681 0.15927 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16017 0.16132 Eigenvalues --- 0.16206 0.17157 0.20550 0.21951 0.22047 Eigenvalues --- 0.22119 0.22892 0.23300 0.23489 0.23659 Eigenvalues --- 0.23728 0.23959 0.24619 0.24962 0.24996 Eigenvalues --- 0.25015 0.25082 0.25284 0.25678 0.25767 Eigenvalues --- 0.26095 0.26643 0.26968 0.29148 0.33712 Eigenvalues --- 0.34083 0.34569 0.34655 0.35146 0.35170 Eigenvalues --- 0.35278 0.35490 0.35529 0.35549 0.35695 Eigenvalues --- 0.35753 0.35975 0.36035 0.36127 0.36497 Eigenvalues --- 0.39050 0.40653 0.41034 0.41455 0.42194 Eigenvalues --- 0.42807 0.43334 0.43644 0.44606 0.45230 Eigenvalues --- 0.45403 0.46104 0.46422 0.46615 0.47478 Eigenvalues --- 0.48243 0.48659 0.50362 0.51118 0.52207 Eigenvalues --- 0.52894 0.53271 0.54052 0.54686 0.55052 Eigenvalues --- 0.59774 0.65684 1.30668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.53983657D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23447 -0.61173 0.40428 -0.02701 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00510916 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38044 -0.00004 0.00018 -0.00022 -0.00004 3.38040 R2 3.20791 -0.00004 0.00003 -0.00003 0.00000 3.20791 R3 2.57200 0.00001 -0.00005 -0.00012 -0.00017 2.57183 R4 2.61170 -0.00018 0.00071 -0.00126 -0.00055 2.61115 R5 1.82379 -0.00003 -0.00007 -0.00009 -0.00015 1.82364 R6 2.68617 0.00001 0.00007 0.00021 0.00027 2.68644 R7 2.57719 0.00004 -0.00005 0.00017 0.00012 2.57731 R8 2.49487 0.00001 -0.00013 0.00013 0.00000 2.49487 R9 2.57390 -0.00004 0.00003 -0.00004 -0.00000 2.57390 R10 2.49493 -0.00000 -0.00001 -0.00003 -0.00003 2.49490 R11 2.55558 -0.00003 0.00012 -0.00014 -0.00003 2.55555 R12 2.73837 0.00004 -0.00017 0.00021 0.00004 2.73841 R13 2.53804 -0.00004 0.00004 -0.00025 -0.00021 2.53783 R14 2.53550 0.00010 -0.00026 0.00055 0.00029 2.53580 R15 2.18408 0.00004 -0.00002 0.00007 0.00005 2.18413 R16 2.03954 -0.00003 0.00001 -0.00012 -0.00011 2.03943 R17 2.03740 -0.00002 0.00002 -0.00011 -0.00009 2.03731 R18 2.94664 0.00002 -0.00026 0.00023 -0.00003 2.94661 R19 2.05261 -0.00000 0.00002 0.00000 0.00002 2.05264 R20 2.06203 -0.00001 0.00003 -0.00007 -0.00004 2.06199 R21 2.97605 0.00003 -0.00010 0.00030 0.00020 2.97625 R22 2.80235 -0.00009 0.00031 -0.00062 -0.00031 2.80203 R23 2.64709 -0.00006 0.00023 -0.00036 -0.00013 2.64696 R24 2.63885 0.00000 0.00011 -0.00000 0.00010 2.63895 R25 2.61931 -0.00002 0.00002 -0.00004 -0.00003 2.61928 R26 2.04339 -0.00001 0.00007 -0.00008 -0.00001 2.04338 R27 2.63590 0.00007 -0.00004 0.00043 0.00039 2.63630 R28 2.60666 -0.00000 0.00005 -0.00023 -0.00018 2.60648 R29 2.05318 -0.00003 0.00004 -0.00017 -0.00013 2.05305 R30 2.57438 0.00003 -0.00013 0.00007 -0.00006 2.57432 R31 2.61312 0.00002 -0.00016 0.00020 0.00004 2.61316 R32 2.04675 0.00001 -0.00002 0.00007 0.00005 2.04680 R33 2.65071 -0.00003 0.00013 -0.00030 -0.00017 2.65053 R34 2.03915 -0.00002 0.00002 -0.00013 -0.00011 2.03904 R35 2.78833 0.00001 0.00001 0.00005 0.00007 2.78840 R36 2.65146 0.00002 -0.00004 0.00011 0.00007 2.65154 R37 2.65226 -0.00001 0.00011 -0.00007 0.00004 2.65230 R38 2.62094 0.00002 -0.00008 0.00010 0.00002 2.62096 R39 2.04608 -0.00005 0.00006 -0.00025 -0.00019 2.04589 R40 2.65013 -0.00001 0.00004 -0.00003 0.00001 2.65014 R41 2.04575 -0.00003 0.00004 -0.00019 -0.00014 2.04560 R42 2.65108 0.00001 0.00001 0.00004 0.00005 2.65113 R43 2.70244 -0.00001 -0.00005 -0.00005 -0.00010 2.70234 R44 2.62008 0.00001 -0.00009 0.00004 -0.00004 2.62004 R45 2.04603 -0.00003 0.00005 -0.00019 -0.00014 2.04590 R46 2.04423 -0.00002 -0.00000 -0.00010 -0.00010 2.04413 A1 1.55081 0.00002 -0.00010 0.00005 -0.00005 1.55076 A2 1.91754 -0.00002 0.00019 -0.00032 -0.00013 1.91741 A3 1.79514 -0.00007 0.00008 -0.00029 -0.00021 1.79493 A4 1.79157 -0.00004 -0.00005 -0.00006 -0.00011 1.79146 A5 1.90796 0.00003 0.00001 0.00001 0.00002 1.90798 A6 2.11339 0.00001 -0.00000 0.00017 0.00017 2.11355 A7 2.26175 -0.00004 -0.00001 -0.00018 -0.00019 2.26156 A8 1.96919 -0.00001 -0.00002 -0.00001 -0.00003 1.96916 A9 2.00458 0.00006 0.00002 0.00016 0.00018 2.00475 A10 2.15371 -0.00003 0.00006 -0.00017 -0.00011 2.15360 A11 2.12487 -0.00002 -0.00008 0.00002 -0.00006 2.12481 A12 1.92552 0.00003 -0.00006 0.00018 0.00012 1.92564 A13 2.21239 0.00000 -0.00007 0.00021 0.00013 2.21252 A14 2.14528 -0.00003 0.00013 -0.00039 -0.00026 2.14502 A15 1.97304 -0.00002 0.00002 -0.00012 -0.00010 1.97294 A16 1.87705 0.00001 0.00028 -0.00002 0.00026 1.87730 A17 1.90171 -0.00000 -0.00025 0.00008 -0.00017 1.90154 A18 1.92439 0.00001 0.00024 0.00007 0.00031 1.92470 A19 1.87763 0.00001 -0.00017 0.00008 -0.00009 1.87754 A20 1.90950 -0.00001 -0.00013 -0.00010 -0.00022 1.90928 A21 1.82902 0.00001 -0.00011 0.00029 0.00019 1.82921 A22 1.95086 0.00001 0.00032 0.00007 0.00039 1.95125 A23 1.94859 0.00000 -0.00038 0.00029 -0.00009 1.94850 A24 1.94500 0.00000 0.00065 -0.00040 0.00025 1.94525 A25 1.93449 -0.00000 0.00030 -0.00031 -0.00001 1.93447 A26 1.85788 -0.00001 -0.00075 0.00005 -0.00070 1.85719 A27 2.09696 0.00002 0.00004 0.00015 0.00019 2.09715 A28 2.13096 -0.00005 0.00043 -0.00061 -0.00019 2.13078 A29 2.05432 0.00003 -0.00043 0.00044 0.00001 2.05433 A30 2.07946 0.00003 0.00002 0.00028 0.00030 2.07977 A31 2.14022 -0.00002 0.00053 -0.00038 0.00015 2.14037 A32 2.06185 -0.00001 -0.00059 0.00016 -0.00043 2.06143 A33 2.06052 -0.00001 -0.00007 -0.00002 -0.00009 2.06043 A34 2.08607 0.00005 -0.00005 0.00040 0.00035 2.08642 A35 2.13532 -0.00003 0.00012 -0.00042 -0.00030 2.13502 A36 2.05045 -0.00000 0.00008 -0.00028 -0.00020 2.05025 A37 2.08127 -0.00001 0.00004 -0.00006 -0.00002 2.08124 A38 2.14967 0.00002 -0.00013 0.00034 0.00021 2.14987 A39 2.11124 0.00001 -0.00037 0.00085 0.00049 2.11172 A40 2.05781 0.00000 -0.00017 0.00032 0.00015 2.05795 A41 2.09222 0.00003 -0.00041 0.00062 0.00022 2.09243 A42 2.13211 -0.00004 0.00058 -0.00096 -0.00037 2.13174 A43 2.24247 0.00001 -0.00013 0.00026 0.00013 2.24260 A44 2.03820 -0.00000 -0.00004 0.00002 -0.00002 2.03818 A45 2.00248 -0.00001 0.00016 -0.00028 -0.00011 2.00237 A46 1.95745 0.00001 0.00004 0.00004 0.00008 1.95753 A47 2.19594 -0.00002 -0.00000 -0.00008 -0.00008 2.19586 A48 2.12882 0.00002 -0.00005 0.00009 0.00004 2.12886 A49 1.95155 0.00001 0.00001 0.00007 0.00009 1.95163 A50 2.09813 -0.00002 0.00012 -0.00030 -0.00018 2.09794 A51 2.23345 0.00001 -0.00013 0.00022 0.00010 2.23355 A52 1.99569 -0.00003 0.00006 -0.00015 -0.00009 1.99561 A53 2.10107 0.00001 0.00006 -0.00003 0.00003 2.10110 A54 2.18633 0.00002 -0.00012 0.00019 0.00006 2.18640 A55 2.12104 -0.00002 0.00005 -0.00015 -0.00010 2.12094 A56 2.08711 0.00000 -0.00000 0.00006 0.00006 2.08717 A57 2.07504 0.00001 -0.00005 0.00009 0.00003 2.07507 A58 2.10836 -0.00000 0.00001 -0.00002 -0.00000 2.10835 A59 2.10674 0.00000 0.00006 -0.00001 0.00005 2.10679 A60 2.06805 0.00000 -0.00008 0.00003 -0.00004 2.06801 A61 2.09179 -0.00002 0.00007 -0.00017 -0.00010 2.09169 A62 2.09900 0.00001 -0.00007 0.00007 0.00000 2.09900 A63 2.09239 0.00001 0.00000 0.00009 0.00010 2.09249 A64 2.09106 0.00003 -0.00008 0.00023 0.00015 2.09120 A65 2.09472 -0.00002 0.00006 -0.00014 -0.00008 2.09463 A66 2.09741 -0.00000 0.00003 -0.00009 -0.00006 2.09735 A67 2.09299 -0.00001 0.00004 -0.00013 -0.00009 2.09290 A68 2.09164 0.00001 -0.00000 0.00010 0.00010 2.09174 A69 2.09855 0.00000 -0.00004 0.00003 -0.00001 2.09854 A70 2.10713 -0.00000 0.00001 -0.00000 0.00001 2.10715 A71 2.08077 0.00001 -0.00003 0.00010 0.00007 2.08084 A72 2.09528 -0.00001 0.00002 -0.00010 -0.00008 2.09520 A73 3.13985 0.00006 -0.00181 0.00243 0.00062 3.14047 A74 3.14099 0.00003 0.00002 0.00217 0.00219 3.14317 D1 -0.00664 -0.00000 -0.00019 0.00016 -0.00003 -0.00668 D2 3.08779 0.00001 -0.00046 0.00145 0.00099 3.08879 D3 -0.00086 0.00000 0.00023 -0.00021 0.00002 -0.00084 D4 3.12963 0.00000 0.00030 -0.00009 0.00021 3.12983 D5 -2.82399 0.00002 0.00492 0.00053 0.00545 -2.81854 D6 -0.71494 0.00003 0.00582 0.00027 0.00608 -0.70886 D7 1.36404 0.00002 0.00483 0.00057 0.00540 1.36944 D8 0.00314 -0.00000 -0.00007 -0.00018 -0.00025 0.00289 D9 3.13750 0.00000 -0.00002 0.00011 0.00009 3.13759 D10 -0.00334 0.00000 0.00005 0.00007 0.00012 -0.00321 D11 3.13808 0.00001 -0.00000 0.00037 0.00037 3.13845 D12 -0.00060 -0.00000 -0.00003 -0.00014 -0.00017 -0.00077 D13 -3.12937 -0.00000 -0.00024 0.00024 -0.00000 -3.12937 D14 -0.00160 0.00000 0.00006 0.00020 0.00026 -0.00133 D15 -3.13610 -0.00000 0.00001 -0.00008 -0.00007 -3.13617 D16 0.00263 0.00000 -0.00001 0.00004 0.00003 0.00266 D17 -3.13880 -0.00000 0.00003 -0.00024 -0.00021 -3.13901 D18 3.12997 -0.00000 0.00023 -0.00038 -0.00016 3.12981 D19 -0.01146 -0.00001 0.00027 -0.00066 -0.00039 -0.01185 D20 1.76917 -0.00000 -0.00118 -0.00018 -0.00136 1.76781 D21 -0.35927 -0.00001 -0.00169 -0.00018 -0.00187 -0.36114 D22 -2.42742 -0.00001 -0.00156 -0.00010 -0.00166 -2.42908 D23 -1.35672 0.00000 -0.00145 0.00029 -0.00116 -1.35787 D24 2.79803 -0.00001 -0.00195 0.00029 -0.00167 2.79636 D25 0.72988 -0.00000 -0.00183 0.00037 -0.00145 0.72843 D26 0.01268 0.00000 0.00010 -0.00006 0.00004 0.01272 D27 -3.08384 -0.00001 0.00035 -0.00129 -0.00094 -3.08478 D28 -0.01366 -0.00000 0.00008 -0.00010 -0.00002 -0.01368 D29 3.14109 -0.00000 -0.00003 -0.00008 -0.00011 3.14098 D30 1.13448 -0.00001 -0.00078 -0.00146 -0.00225 1.13224 D31 -0.97844 -0.00002 -0.00146 -0.00151 -0.00297 -0.98140 D32 -3.04417 -0.00000 -0.00114 -0.00111 -0.00225 -3.04642 D33 -3.04705 -0.00000 -0.00024 -0.00152 -0.00176 -3.04881 D34 1.12322 -0.00001 -0.00092 -0.00157 -0.00248 1.12074 D35 -0.94252 0.00000 -0.00059 -0.00117 -0.00176 -0.94428 D36 -0.96591 0.00000 -0.00036 -0.00155 -0.00191 -0.96782 D37 -3.07883 -0.00001 -0.00103 -0.00159 -0.00263 -3.08146 D38 1.13862 0.00001 -0.00071 -0.00119 -0.00191 1.13672 D39 -0.04051 -0.00000 0.00103 -0.00022 0.00081 -0.03970 D40 -3.13452 -0.00000 0.00023 0.00035 0.00058 -3.13393 D41 1.99965 0.00001 0.00152 -0.00006 0.00146 2.00110 D42 -1.09436 0.00001 0.00073 0.00050 0.00123 -1.09313 D43 -2.17241 -0.00000 0.00179 -0.00064 0.00114 -2.17126 D44 1.01678 0.00000 0.00099 -0.00008 0.00092 1.01770 D45 0.09901 -0.00001 -0.00380 -0.00024 -0.00405 0.09496 D46 -3.03355 -0.00001 -0.00278 -0.00044 -0.00322 -3.03677 D47 -1.93299 -0.00002 -0.00363 -0.00059 -0.00421 -1.93720 D48 1.21764 -0.00002 -0.00260 -0.00078 -0.00339 1.21425 D49 2.23234 -0.00001 -0.00412 0.00005 -0.00408 2.22826 D50 -0.90022 -0.00001 -0.00310 -0.00015 -0.00325 -0.90347 D51 -3.11506 0.00000 -0.00059 0.00026 -0.00033 -3.11539 D52 -0.03623 0.00001 -0.00140 0.00149 0.00009 -0.03614 D53 -0.01900 -0.00000 0.00020 -0.00031 -0.00011 -0.01912 D54 3.05983 0.00001 -0.00062 0.00092 0.00030 3.06013 D55 0.06587 0.00001 0.00063 0.00051 0.00114 0.06701 D56 -3.12512 0.00000 0.00070 0.00015 0.00085 -3.12427 D57 -3.02924 0.00002 -0.00016 0.00107 0.00091 -3.02833 D58 0.06296 0.00001 -0.00009 0.00071 0.00062 0.06358 D59 -3.14007 0.00000 -0.00026 0.00029 0.00004 -3.14003 D60 -0.05308 -0.00001 -0.00015 -0.00051 -0.00065 -0.05374 D61 0.06146 -0.00001 0.00049 -0.00086 -0.00038 0.06109 D62 -3.13474 -0.00002 0.00060 -0.00166 -0.00107 -3.13581 D63 -3.11587 -0.00000 0.00012 0.00006 0.00018 -3.11569 D64 0.08812 -0.00000 0.00036 0.00004 0.00041 0.08853 D65 0.08110 0.00001 0.00001 0.00088 0.00089 0.08200 D66 -2.99809 0.00001 0.00025 0.00087 0.00112 -2.99697 D67 -0.03674 -0.00001 0.00009 -0.00048 -0.00039 -0.03712 D68 3.03981 -0.00001 -0.00015 -0.00048 -0.00064 3.03917 D69 3.05638 -0.00001 0.00002 -0.00069 -0.00067 3.05571 D70 -0.03487 -0.00000 -0.00006 -0.00031 -0.00037 -0.03523 D71 0.06326 -0.00002 0.00145 -0.00210 -0.00066 0.06260 D72 -3.12982 -0.00000 0.00116 -0.00069 0.00047 -3.12936 D73 -3.08721 -0.00002 0.00044 -0.00191 -0.00147 -3.08868 D74 0.00289 -0.00000 0.00015 -0.00050 -0.00035 0.00254 D75 0.00835 0.00000 -0.00023 0.00023 -0.00000 0.00835 D76 3.13605 0.00000 -0.00011 0.00020 0.00009 3.13614 D77 -3.12106 -0.00000 -0.00030 0.00010 -0.00021 -3.12127 D78 0.00663 -0.00000 -0.00018 0.00007 -0.00012 0.00652 D79 -3.01654 -0.00001 -0.00162 -0.00037 -0.00200 -3.01853 D80 0.12386 -0.00001 -0.00150 -0.00061 -0.00211 0.12175 D81 0.13973 -0.00001 -0.00175 -0.00034 -0.00209 0.13764 D82 -3.00306 -0.00001 -0.00163 -0.00057 -0.00220 -3.00526 D83 -3.13963 -0.00000 0.00011 -0.00023 -0.00013 -3.13976 D84 0.01171 -0.00000 0.00005 -0.00039 -0.00034 0.01137 D85 0.00315 -0.00000 -0.00001 -0.00000 -0.00002 0.00314 D86 -3.12869 -0.00000 -0.00007 -0.00016 -0.00023 -3.12892 D87 3.13873 0.00000 -0.00007 0.00020 0.00013 3.13885 D88 -0.00090 0.00000 -0.00013 0.00031 0.00019 -0.00071 D89 -0.00403 0.00000 0.00005 -0.00003 0.00002 -0.00402 D90 3.13953 0.00000 -0.00001 0.00009 0.00008 3.13961 D91 -0.00040 0.00000 0.00000 0.00003 0.00003 -0.00037 D92 -3.13895 -0.00000 -0.00005 -0.00003 -0.00007 -3.13903 D93 3.13166 0.00000 0.00006 0.00018 0.00024 3.13190 D94 -0.00690 0.00000 0.00001 0.00013 0.00014 -0.00676 D95 -0.00154 -0.00000 -0.00002 -0.00003 -0.00005 -0.00159 D96 3.14118 -0.00000 -0.00009 -0.00002 -0.00011 3.14106 D97 3.13703 0.00000 0.00003 0.00003 0.00005 3.13708 D98 -0.00344 0.00000 -0.00004 0.00003 -0.00001 -0.00345 D99 0.00067 0.00000 0.00005 -0.00000 0.00005 0.00072 D100 -3.14123 0.00000 0.00003 0.00000 0.00004 -3.14119 D101 3.14114 0.00000 0.00012 -0.00001 0.00012 3.14125 D102 -0.00076 0.00000 0.00010 0.00000 0.00011 -0.00065 D103 0.00215 -0.00000 -0.00007 0.00003 -0.00004 0.00211 D104 -3.14143 -0.00000 -0.00001 -0.00009 -0.00010 -3.14153 D105 -3.13914 0.00000 -0.00005 0.00002 -0.00003 -3.13917 D106 0.00047 -0.00000 0.00001 -0.00009 -0.00009 0.00038 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.021618 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy=-7.671748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105742 5.330269 7.713688 2 9 0 -0.393860 7.455294 1.438984 3 9 0 2.944696 10.188266 4.791015 4 8 0 2.689453 5.920549 5.018771 5 1 0 1.750283 5.732847 4.900436 6 7 0 5.286286 6.045976 1.651074 7 7 0 4.960292 8.113591 2.509001 8 7 0 4.777280 7.164286 3.468427 9 7 0 1.873021 7.714526 8.751374 10 7 0 -0.038741 9.158980 15.983599 11 6 0 5.261151 7.393773 1.443923 12 6 0 4.975790 5.939798 2.929870 13 6 0 4.409632 7.529099 4.821811 14 6 0 2.892628 7.324023 5.118450 15 6 0 1.993596 8.119013 4.098528 16 6 0 1.164291 7.429061 3.205101 17 6 0 0.405355 8.148318 2.295234 18 6 0 0.387865 9.543145 2.275965 19 6 0 1.237531 10.202105 3.139841 20 6 0 2.028987 9.512083 4.007743 21 6 0 2.545553 7.832354 6.467432 22 6 0 2.174878 7.113411 7.589007 23 6 0 1.679395 5.495225 9.348527 24 6 0 1.606399 6.841558 9.734987 25 6 0 1.254895 7.322686 11.084886 26 6 0 1.114507 6.438527 12.165320 27 6 0 0.781511 6.906890 13.427615 28 6 0 0.581977 8.279830 13.632386 29 6 0 0.722160 9.172771 12.559455 30 6 0 1.056305 8.695113 11.301488 31 6 0 0.237897 8.766599 14.932234 32 1 0 5.474834 7.852282 0.490598 33 1 0 4.884018 5.028234 3.498135 34 1 0 1.131167 6.349404 3.155398 35 1 0 -0.324135 10.056257 1.635580 36 1 0 2.573347 8.906169 6.606339 37 1 0 1.491721 4.620315 9.951505 38 1 0 1.272449 5.375551 12.034003 39 1 0 0.677764 6.217295 14.255548 40 1 0 0.568606 10.232816 12.717054 41 1 0 1.164999 9.381713 10.472723 42 1 0 4.684183 8.569996 4.966736 43 1 0 4.969292 6.906003 5.521211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080654 0.000000 3 F 5.731143 5.463626 0.000000 4 O 2.819881 4.967608 4.281405 0.000000 5 H 2.864055 4.421066 4.614039 0.965026 0.000000 6 N 6.883559 5.856212 5.700951 4.254486 4.812455 7 N 6.556227 5.499566 3.684358 4.033000 4.657367 8 N 5.340691 5.562734 3.775190 2.882615 3.641755 9 N 2.610676 7.660092 4.790859 4.221047 4.332648 10 N 9.362118 14.648361 11.629027 11.754060 11.737781 11 C 7.316051 5.655347 4.937426 4.643657 5.199264 12 C 5.611917 5.775171 5.063466 3.096968 3.785479 13 C 4.301827 5.875585 3.036141 2.363311 3.210115 14 C 3.365934 4.935251 2.883369 1.421603 1.970869 15 C 4.567172 3.635057 2.380323 2.482802 2.529041 16 C 5.061484 2.355354 3.646666 2.809115 2.468743 17 C 6.339745 1.360952 4.103482 4.194963 3.798739 18 C 7.090011 2.381334 3.644042 5.093475 4.823111 19 C 6.738595 3.619298 2.375075 4.895934 4.830826 20 C 5.588157 4.086452 1.381760 3.789131 3.893226 21 C 2.829668 5.836747 2.918906 2.402982 2.737857 22 C 1.788833 6.673686 4.228015 2.879900 3.051991 23 C 1.697551 8.408396 6.663073 4.466308 4.454997 24 C 2.572739 8.555781 6.118363 4.925846 4.962139 25 C 4.007323 9.786695 7.118974 6.389186 6.404718 26 C 4.693379 10.879489 8.472928 7.336343 7.326714 27 C 6.073572 12.058587 9.488818 8.678812 8.661967 28 C 6.786218 12.260146 9.348498 9.176166 9.170551 29 C 6.337237 11.307524 8.143682 8.444472 8.458763 30 C 5.029493 10.045354 6.941311 7.059598 7.087319 31 C 8.210031 13.571531 10.592084 10.601268 10.589048 32 H 8.359687 5.958070 5.509266 5.656349 6.149062 33 H 5.057759 6.163336 5.662017 2.815079 3.504743 34 H 4.771419 2.548485 4.549834 2.466643 1.951565 35 H 8.073578 2.609314 4.545267 6.134474 5.801239 36 H 3.772524 6.132774 2.253237 3.383457 3.695607 37 H 2.426702 9.168181 7.729417 5.239947 5.178598 38 H 4.400176 10.925034 8.855480 7.177633 7.158475 39 H 6.754396 12.920733 10.511184 9.457960 9.428844 40 H 7.171571 11.654863 8.274653 9.075087 9.096461 41 H 4.991140 9.367475 6.008299 6.636958 6.686342 42 H 4.968897 6.282843 2.382329 3.316809 4.081860 43 H 3.935710 6.762373 3.924975 2.534014 3.481907 6 7 8 9 10 6 N 0.000000 7 N 2.262155 0.000000 8 N 2.193735 1.362047 0.000000 9 N 8.052869 6.975509 6.053678 0.000000 10 N 15.603460 14.409995 13.557374 7.618816 0.000000 11 C 1.363855 1.320244 2.094137 8.061088 15.575846 12 C 1.320228 2.214215 1.352339 6.831306 14.349512 13 C 3.608566 2.448255 1.449104 4.680837 12.125594 14 C 4.402919 3.421677 2.509981 3.793446 11.402257 15 C 4.596664 3.365697 3.009557 4.671951 12.102349 16 C 4.617226 3.919536 3.632236 5.598654 12.951058 17 C 5.353343 4.560083 4.632325 6.635056 13.732807 18 C 6.051050 4.796355 5.133020 6.890607 13.719650 19 C 5.990180 4.314950 4.676124 6.170997 12.949097 20 C 5.308275 3.576948 3.654604 5.075192 12.158179 21 C 5.822376 4.645346 3.797493 2.383815 9.949671 22 C 6.788175 5.879231 4.873835 1.342964 8.919285 23 C 8.518437 8.024914 6.852608 2.306378 7.771697 24 C 8.917632 8.067314 7.030535 1.341885 6.864553 25 C 10.338225 9.375570 8.393017 2.445587 5.389143 26 C 11.318445 10.528077 9.464596 3.722706 4.828053 27 C 12.638081 11.753062 10.733958 4.869384 3.503966 28 C 13.064167 11.955207 11.052197 5.080417 2.585807 29 C 12.231143 10.958798 10.155038 4.237032 3.507695 30 C 10.864675 9.637796 8.806017 2.851607 4.830782 31 C 14.466418 13.306546 12.433515 6.479469 1.155794 32 H 2.155225 2.099282 3.134866 9.012905 16.496668 33 H 2.146917 3.240931 2.138923 6.624106 14.042201 34 H 4.429455 4.265253 3.749155 5.807655 13.184276 35 H 6.896334 5.697542 6.143880 7.806774 14.378880 36 H 6.332092 4.807689 4.211647 2.551792 9.737552 37 H 9.237337 8.923275 7.700454 3.340636 7.702464 38 H 11.151931 10.574627 9.426161 4.075186 5.624310 39 H 13.421646 12.645844 11.578636 5.828059 3.486123 40 H 12.737427 11.312929 10.614420 4.875439 3.491749 41 H 10.292407 8.912534 8.186924 2.498770 5.645206 42 H 4.210323 2.514956 2.056604 4.791445 12.001008 43 H 3.977196 3.245268 2.077859 4.546928 11.816000 11 12 13 14 15 11 C 0.000000 12 C 2.098455 0.000000 13 C 3.486191 2.534927 0.000000 14 C 4.372289 3.323480 1.559279 0.000000 15 C 4.271980 3.874045 2.590052 1.574963 0.000000 16 C 4.459513 4.101364 3.627120 2.580520 1.400711 17 C 4.987266 5.115584 4.775067 3.851823 2.403172 18 C 5.390826 5.870328 5.168396 4.390678 2.815716 19 C 5.191568 5.673264 4.476182 3.864918 2.414536 20 C 4.637596 4.754648 3.203499 2.601375 1.396474 21 C 5.727343 4.690646 2.504959 1.482772 2.449191 22 C 6.882277 5.561477 3.581102 2.581313 3.636969 23 C 8.883480 7.229316 5.664097 4.765500 5.877540 24 C 9.077659 7.646933 5.698256 4.816594 5.792365 25 C 10.440464 9.069825 7.015773 6.187126 7.070291 26 C 11.534968 10.022563 8.122457 7.321489 8.286734 27 C 12.802855 11.345919 9.360035 8.583300 9.485265 28 C 13.085809 11.803609 9.635391 8.873544 9.639138 29 C 12.137640 11.012465 8.727556 7.968523 8.620571 30 C 10.795638 9.645627 7.388545 6.594083 7.286497 31 C 14.458640 13.209662 11.007063 10.268349 10.994137 32 H 1.079222 3.139537 4.471970 5.325773 5.020690 33 H 3.155597 1.078098 2.869056 3.444081 4.274099 34 H 4.590928 3.872953 3.862246 2.811796 2.182841 35 H 6.190393 6.834444 6.240765 5.472024 3.897550 36 H 6.013499 5.299765 2.907370 2.195209 2.691625 37 H 9.709769 7.948781 6.579437 5.712355 6.837406 38 H 11.494901 9.844712 8.154471 7.365216 8.427242 39 H 13.657572 12.116972 10.229519 9.466628 10.416958 40 H 12.536491 11.560374 9.186861 8.461734 8.987644 41 H 10.111854 9.124886 6.774410 5.990579 6.550676 42 H 3.758537 3.339431 1.086208 2.187495 2.862941 43 H 4.116719 2.765618 1.091159 2.156267 3.514283 16 17 18 19 20 16 C 0.000000 17 C 1.386064 0.000000 18 C 2.436284 1.395069 0.000000 19 C 2.774778 2.371480 1.379290 0.000000 20 C 2.393933 2.725569 2.386064 1.362272 0.000000 21 C 3.565576 4.699736 5.015059 4.289464 3.022979 22 C 4.509939 5.676819 6.109454 5.496701 4.312814 23 C 6.461171 7.642710 8.250747 7.803700 6.691886 24 C 6.571152 7.648534 8.026233 7.411160 6.333373 25 C 7.881023 8.869125 9.125747 8.450745 7.448398 26 C 9.014941 10.042155 10.390669 9.779515 8.765220 27 C 10.242996 11.207700 11.465779 10.812247 9.852777 28 C 10.478128 11.339291 11.428121 10.687301 9.810507 29 C 9.525751 10.320082 10.295586 9.489692 8.657638 30 C 8.195488 9.046289 9.089887 8.301587 7.403531 31 C 11.839462 12.653225 12.680957 11.921430 11.095416 32 H 5.111598 5.389246 5.650116 5.522218 5.196067 33 H 4.436915 5.589304 6.487951 6.339888 5.340019 34 H 1.081309 2.121975 3.394979 3.854200 3.396338 35 H 3.403081 2.146515 1.086426 2.173217 3.385331 36 H 3.966826 4.884686 4.892260 3.934522 2.723263 37 H 7.315069 8.499735 9.185133 8.810208 7.716629 38 H 9.065215 10.162860 10.647565 10.119435 9.061132 39 H 11.127330 12.118258 12.436066 11.821633 10.848915 40 H 9.934441 10.629493 10.465402 9.600594 8.860263 41 H 7.525369 8.304797 8.235098 7.378988 6.523760 42 H 4.098138 5.061928 5.161939 4.228562 2.976116 43 H 4.485085 5.725364 6.202871 5.519171 4.210419 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.809607 2.441299 0.000000 24 C 3.541272 2.236583 1.402602 0.000000 25 C 4.821456 3.620958 2.556317 1.475556 0.000000 26 C 6.037928 4.745787 3.023779 2.512152 1.403133 27 C 7.239646 6.006119 4.408849 3.784205 2.425976 28 C 7.442609 6.357696 5.225878 4.278760 2.803337 29 C 6.498786 5.572854 4.975008 3.767499 2.425072 30 C 5.131307 4.187541 3.800208 2.488413 1.403536 31 C 8.823320 7.772253 6.630052 5.708762 4.233351 32 H 6.656097 7.862764 9.920886 10.071995 11.416098 33 H 4.706190 5.331288 6.686910 7.275249 8.717443 34 H 3.894765 4.618433 6.275748 6.615063 7.989954 35 H 6.043810 7.095681 9.181867 8.925338 9.962687 36 H 1.083119 2.082881 4.466909 3.871181 4.929819 37 H 4.854537 3.501947 1.079015 2.234715 2.939974 38 H 6.216381 4.857214 2.718770 2.747030 2.166210 39 H 8.170178 6.891092 5.059991 4.656988 3.407062 40 H 6.980567 6.213506 5.918243 4.633613 3.406439 41 H 4.510965 3.805374 4.078384 2.681693 2.149981 42 H 2.714764 3.910825 6.138653 5.932661 7.123732 43 H 2.761878 3.482463 5.240426 5.391578 6.702600 26 27 28 29 30 26 C 0.000000 27 C 1.386953 0.000000 28 C 2.413766 1.402394 0.000000 29 C 2.790227 2.427229 1.402917 0.000000 30 C 2.416976 2.791714 2.414649 1.386467 0.000000 31 C 3.720777 2.453144 1.430014 2.455518 3.722529 32 H 12.542340 13.794472 14.029592 13.037980 11.709360 33 H 9.556057 10.906625 11.479698 10.798414 9.433435 34 H 9.010378 10.293274 10.667494 9.827256 8.477425 35 H 11.226446 12.255327 12.161418 11.009374 9.858403 36 H 6.254577 7.330593 7.329610 6.239996 4.938662 37 H 2.889492 4.220920 5.269589 5.302686 4.314629 38 H 1.082639 2.127950 3.386209 3.872699 3.406287 39 H 2.146798 1.082487 2.156747 3.407865 3.874190 40 H 3.872860 3.407640 2.156889 1.082642 2.146208 41 H 3.395553 3.873396 3.396694 2.143411 1.081705 42 H 8.312963 9.464842 9.591964 8.585473 7.301112 43 H 7.695589 8.946996 9.323470 8.527206 7.205830 31 32 33 34 35 31 C 0.000000 32 H 15.389033 0.000000 33 H 12.895752 4.167684 0.000000 34 H 12.055481 5.312932 3.993350 0.000000 35 H 13.370868 6.308450 7.474957 4.262453 0.000000 36 H 8.648372 6.850664 5.480740 4.530555 5.867414 37 H 6.600865 10.761950 7.302058 7.021882 10.099575 38 H 4.579219 12.531737 9.274972 8.932972 11.514569 39 H 2.674012 14.668297 11.611562 11.110192 13.228946 40 H 2.676973 13.387466 11.432362 10.335503 11.118778 41 H 4.596207 10.979830 9.023788 7.920814 8.987081 42 H 10.914177 4.601745 3.839374 4.564636 6.195872 43 H 10.696508 5.143742 2.761543 4.542915 7.283035 36 37 38 39 40 36 H 0.000000 37 H 5.543338 0.000000 38 H 6.604327 2.226042 0.000000 39 H 8.326685 4.662366 2.448968 0.000000 40 H 6.566568 6.324601 4.955298 4.301546 0.000000 41 H 4.142283 4.800972 4.300986 4.955876 2.473273 42 H 2.693871 7.116159 8.472938 10.385982 8.931426 43 H 3.304348 6.078271 7.643650 9.756033 9.067187 41 42 43 41 H 0.000000 42 H 6.584788 0.000000 43 H 6.717087 1.776964 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3074872 0.0579542 0.0547818 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9512216368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.77D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.000744 -0.001342 0.001011 Rot= 1.000000 0.000025 -0.000029 -0.000064 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1796. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2937 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1796. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2485 1705. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453611 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0033 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 0.000014166 0.000053414 0.000041815 2 9 -0.000016934 -0.000006390 -0.000029345 3 9 -0.000044483 -0.000029161 -0.000027422 4 8 0.000000874 0.000118757 0.000017325 5 1 -0.000011645 -0.000020319 -0.000016107 6 7 0.000027627 0.000007946 -0.000023597 7 7 0.000006887 -0.000004965 0.000023762 8 7 0.000015382 -0.000002814 -0.000077155 9 7 -0.000000830 0.000008524 0.000013547 10 7 -0.000056357 -0.000010462 -0.000021697 11 6 -0.000037285 -0.000000982 0.000003229 12 6 -0.000017568 0.000037106 0.000057837 13 6 0.000019629 -0.000005707 0.000039619 14 6 0.000035815 -0.000057056 0.000047960 15 6 -0.000041565 -0.000009749 -0.000033011 16 6 -0.000001489 -0.000002020 -0.000005572 17 6 0.000011197 0.000059714 0.000036189 18 6 0.000029126 -0.000092160 0.000012513 19 6 -0.000025701 0.000089327 -0.000027439 20 6 0.000075589 -0.000012144 0.000061268 21 6 -0.000009456 -0.000016923 -0.000054883 22 6 -0.000025787 -0.000049115 0.000005845 23 6 0.000005578 -0.000001151 -0.000051824 24 6 -0.000011868 0.000002189 0.000035260 25 6 0.000006629 0.000027426 -0.000005261 26 6 0.000004802 0.000015825 -0.000015399 27 6 -0.000010110 0.000031291 -0.000004771 28 6 -0.000041633 -0.000022496 -0.000039176 29 6 -0.000012117 -0.000016070 0.000026467 30 6 0.000021032 -0.000053206 -0.000020939 31 6 0.000107964 0.000026713 0.000064891 32 1 0.000005284 0.000003750 -0.000016668 33 1 -0.000003192 -0.000014028 0.000000728 34 1 -0.000008896 -0.000010950 -0.000000630 35 1 -0.000017306 0.000004526 -0.000007023 36 1 0.000018059 0.000004996 0.000000763 37 1 -0.000003997 -0.000017129 0.000004986 38 1 0.000002439 -0.000019613 -0.000007509 39 1 -0.000003257 -0.000006076 0.000015939 40 1 -0.000003719 0.000010623 0.000009184 41 1 0.000003901 0.000008333 -0.000015394 42 1 -0.000013333 -0.000015390 -0.000008206 43 1 0.000006550 -0.000014383 -0.000010097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118757 RMS 0.000031848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108627 RMS 0.000017307 Search for a local minimum. Step number 12 out of a maximum of 236 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= -6.28D-07 DEPred=-7.67D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.69D-02 DXMaxT set to 8.92D-02 ITU= 0 1 1 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00172 0.00311 0.00853 0.01064 0.01079 Eigenvalues --- 0.01187 0.01455 0.01511 0.01608 0.01720 Eigenvalues --- 0.01757 0.01775 0.01972 0.01995 0.02045 Eigenvalues --- 0.02054 0.02093 0.02114 0.02121 0.02154 Eigenvalues --- 0.02156 0.02159 0.02184 0.02188 0.02192 Eigenvalues --- 0.02211 0.02242 0.02289 0.02303 0.02381 Eigenvalues --- 0.02447 0.02456 0.02480 0.02594 0.03312 Eigenvalues --- 0.04487 0.04599 0.05459 0.06533 0.07293 Eigenvalues --- 0.07594 0.08445 0.09497 0.12903 0.13247 Eigenvalues --- 0.15650 0.15901 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16008 0.16027 0.16153 Eigenvalues --- 0.16250 0.17129 0.20571 0.21628 0.22046 Eigenvalues --- 0.22115 0.22942 0.23300 0.23494 0.23665 Eigenvalues --- 0.23895 0.23974 0.24617 0.24962 0.25003 Eigenvalues --- 0.25017 0.25134 0.25424 0.25673 0.25796 Eigenvalues --- 0.26211 0.26589 0.26915 0.29248 0.33558 Eigenvalues --- 0.33914 0.34459 0.34615 0.35148 0.35190 Eigenvalues --- 0.35264 0.35524 0.35542 0.35589 0.35699 Eigenvalues --- 0.35788 0.35929 0.36058 0.36136 0.36566 Eigenvalues --- 0.39118 0.40687 0.41069 0.41455 0.42189 Eigenvalues --- 0.42764 0.43433 0.43889 0.44430 0.45280 Eigenvalues --- 0.45456 0.46030 0.46436 0.46725 0.47444 Eigenvalues --- 0.48230 0.48759 0.50301 0.51070 0.52239 Eigenvalues --- 0.52935 0.53265 0.53965 0.54610 0.55241 Eigenvalues --- 0.59815 0.66260 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10897272D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83496 0.78262 -0.90270 0.14890 0.13622 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00292712 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38040 -0.00004 0.00026 -0.00036 -0.00010 3.38030 R2 3.20791 -0.00003 0.00017 -0.00027 -0.00011 3.20780 R3 2.57183 0.00003 -0.00018 0.00021 0.00003 2.57186 R4 2.61115 -0.00006 0.00012 -0.00006 0.00006 2.61121 R5 1.82364 0.00002 -0.00009 0.00005 -0.00003 1.82360 R6 2.68644 -0.00010 0.00027 -0.00036 -0.00009 2.68635 R7 2.57731 -0.00000 0.00001 0.00000 0.00001 2.57733 R8 2.49487 0.00003 -0.00012 0.00014 0.00001 2.49488 R9 2.57390 -0.00001 0.00006 -0.00009 -0.00003 2.57387 R10 2.49490 0.00000 -0.00003 0.00004 0.00000 2.49490 R11 2.55555 -0.00004 0.00011 -0.00015 -0.00003 2.55552 R12 2.73841 0.00002 -0.00015 0.00018 0.00002 2.73843 R13 2.53783 0.00002 -0.00010 0.00011 0.00001 2.53785 R14 2.53580 0.00001 -0.00003 0.00001 -0.00002 2.53578 R15 2.18413 -0.00001 -0.00000 0.00001 0.00000 2.18414 R16 2.03943 0.00002 -0.00004 0.00004 0.00000 2.03944 R17 2.03731 0.00001 -0.00003 0.00004 0.00001 2.03732 R18 2.94661 0.00001 -0.00015 0.00011 -0.00004 2.94657 R19 2.05264 -0.00002 0.00005 -0.00007 -0.00002 2.05261 R20 2.06199 0.00001 0.00001 -0.00001 -0.00000 2.06199 R21 2.97625 0.00003 0.00006 -0.00001 0.00004 2.97629 R22 2.80203 -0.00002 0.00014 -0.00017 -0.00003 2.80200 R23 2.64696 0.00000 0.00009 -0.00005 0.00003 2.64699 R24 2.63895 0.00000 0.00014 -0.00011 0.00003 2.63899 R25 2.61928 -0.00001 0.00003 -0.00005 -0.00002 2.61926 R26 2.04338 0.00001 0.00001 0.00002 0.00003 2.04341 R27 2.63630 -0.00005 0.00016 -0.00017 -0.00001 2.63629 R28 2.60648 0.00002 -0.00016 0.00021 0.00006 2.60654 R29 2.05305 0.00002 -0.00003 0.00003 0.00001 2.05305 R30 2.57432 0.00005 -0.00017 0.00021 0.00004 2.57436 R31 2.61316 0.00003 -0.00005 0.00004 -0.00001 2.61315 R32 2.04680 0.00001 -0.00001 0.00003 0.00002 2.04682 R33 2.65053 0.00001 -0.00007 0.00012 0.00005 2.65058 R34 2.03904 0.00002 -0.00003 0.00003 0.00000 2.03905 R35 2.78840 -0.00002 0.00003 -0.00004 -0.00001 2.78839 R36 2.65154 -0.00001 -0.00000 0.00000 -0.00000 2.65154 R37 2.65230 -0.00003 0.00013 -0.00015 -0.00002 2.65228 R38 2.62096 0.00002 -0.00010 0.00012 0.00002 2.62098 R39 2.04589 0.00002 -0.00002 0.00001 -0.00000 2.04589 R40 2.65014 -0.00002 0.00006 -0.00008 -0.00001 2.65013 R41 2.04560 0.00002 -0.00002 0.00002 -0.00000 2.04560 R42 2.65113 -0.00001 0.00003 -0.00003 -0.00000 2.65113 R43 2.70234 0.00003 -0.00010 0.00012 0.00002 2.70235 R44 2.62004 0.00003 -0.00011 0.00013 0.00002 2.62006 R45 2.04590 0.00001 -0.00001 0.00000 -0.00000 2.04589 R46 2.04413 0.00002 -0.00005 0.00006 0.00001 2.04413 A1 1.55076 0.00002 -0.00014 0.00016 0.00002 1.55079 A2 1.91741 0.00003 -0.00007 0.00022 0.00015 1.91756 A3 1.79493 -0.00000 0.00003 -0.00007 -0.00004 1.79489 A4 1.79146 -0.00000 -0.00007 0.00002 -0.00005 1.79142 A5 1.90798 0.00002 0.00001 0.00003 0.00005 1.90803 A6 2.11355 -0.00001 -0.00005 0.00009 0.00004 2.11359 A7 2.26156 -0.00001 0.00004 -0.00013 -0.00009 2.26148 A8 1.96916 0.00000 -0.00005 0.00006 0.00000 1.96916 A9 2.00475 -0.00001 0.00005 -0.00001 0.00004 2.00479 A10 2.15360 -0.00000 0.00003 -0.00005 -0.00003 2.15358 A11 2.12481 0.00001 -0.00008 0.00006 -0.00001 2.12479 A12 1.92564 -0.00001 -0.00003 0.00003 -0.00000 1.92564 A13 2.21252 -0.00000 0.00001 -0.00001 0.00000 2.21252 A14 2.14502 0.00001 0.00003 -0.00002 0.00000 2.14502 A15 1.97294 -0.00001 0.00003 -0.00010 -0.00007 1.97287 A16 1.87730 -0.00001 0.00018 -0.00016 0.00002 1.87733 A17 1.90154 0.00000 -0.00010 0.00004 -0.00006 1.90148 A18 1.92470 -0.00001 0.00014 -0.00010 0.00004 1.92474 A19 1.87754 0.00002 -0.00004 0.00009 0.00004 1.87758 A20 1.90928 0.00001 -0.00022 0.00024 0.00002 1.90930 A21 1.82921 0.00001 -0.00005 0.00013 0.00007 1.82929 A22 1.95125 -0.00001 0.00036 -0.00029 0.00007 1.95132 A23 1.94850 0.00001 -0.00015 0.00009 -0.00006 1.94844 A24 1.94525 -0.00000 0.00028 -0.00006 0.00022 1.94548 A25 1.93447 0.00001 0.00002 0.00012 0.00014 1.93461 A26 1.85719 -0.00001 -0.00044 0.00001 -0.00042 1.85676 A27 2.09715 0.00001 0.00001 0.00009 0.00010 2.09725 A28 2.13078 -0.00002 0.00021 -0.00021 0.00000 2.13078 A29 2.05433 0.00001 -0.00019 0.00010 -0.00009 2.05424 A30 2.07977 -0.00002 0.00015 -0.00016 -0.00001 2.07976 A31 2.14037 0.00001 0.00022 -0.00000 0.00022 2.14060 A32 2.06143 0.00000 -0.00040 0.00018 -0.00022 2.06121 A33 2.06043 0.00001 -0.00003 0.00000 -0.00003 2.06040 A34 2.08642 -0.00002 0.00008 -0.00006 0.00002 2.08644 A35 2.13502 0.00001 -0.00005 0.00005 0.00001 2.13503 A36 2.05025 0.00004 -0.00018 0.00030 0.00012 2.05037 A37 2.08124 -0.00002 0.00014 -0.00024 -0.00010 2.08115 A38 2.14987 -0.00001 0.00004 -0.00007 -0.00003 2.14984 A39 2.11172 -0.00005 0.00029 -0.00053 -0.00024 2.11148 A40 2.05795 -0.00000 0.00014 -0.00024 -0.00010 2.05785 A41 2.09243 -0.00000 -0.00011 0.00001 -0.00009 2.09234 A42 2.13174 0.00000 -0.00003 0.00023 0.00020 2.13193 A43 2.24260 0.00004 0.00002 0.00006 0.00008 2.24268 A44 2.03818 -0.00003 0.00002 -0.00012 -0.00010 2.03808 A45 2.00237 -0.00002 -0.00004 0.00006 0.00002 2.00239 A46 1.95753 -0.00001 0.00008 -0.00008 0.00000 1.95753 A47 2.19586 0.00001 0.00005 -0.00007 -0.00002 2.19584 A48 2.12886 -0.00000 -0.00014 0.00016 0.00002 2.12888 A49 1.95163 -0.00000 0.00003 -0.00001 0.00001 1.95165 A50 2.09794 -0.00000 0.00002 -0.00004 -0.00002 2.09792 A51 2.23355 0.00001 -0.00005 0.00006 0.00001 2.23356 A52 1.99561 -0.00001 0.00008 -0.00013 -0.00005 1.99556 A53 2.10110 -0.00002 0.00002 -0.00001 0.00000 2.10110 A54 2.18640 0.00003 -0.00010 0.00014 0.00004 2.18644 A55 2.12094 0.00001 -0.00006 0.00008 0.00002 2.12096 A56 2.08717 -0.00001 0.00007 -0.00010 -0.00002 2.08715 A57 2.07507 0.00000 -0.00002 0.00002 0.00000 2.07508 A58 2.10835 -0.00000 0.00001 -0.00001 -0.00000 2.10835 A59 2.10679 -0.00000 0.00005 -0.00004 0.00002 2.10680 A60 2.06801 0.00001 -0.00006 0.00005 -0.00001 2.06800 A61 2.09169 0.00000 0.00001 -0.00001 -0.00000 2.09168 A62 2.09900 0.00000 -0.00007 0.00008 0.00001 2.09901 A63 2.09249 -0.00001 0.00006 -0.00007 -0.00001 2.09248 A64 2.09120 -0.00001 -0.00000 0.00001 0.00001 2.09121 A65 2.09463 0.00001 -0.00001 0.00001 -0.00000 2.09463 A66 2.09735 0.00000 0.00001 -0.00002 -0.00001 2.09734 A67 2.09290 0.00000 -0.00001 -0.00000 -0.00001 2.09290 A68 2.09174 -0.00001 0.00006 -0.00006 -0.00001 2.09174 A69 2.09854 0.00001 -0.00005 0.00006 0.00001 2.09855 A70 2.10715 0.00000 0.00001 -0.00000 0.00000 2.10715 A71 2.08084 -0.00000 0.00002 -0.00002 -0.00000 2.08084 A72 2.09520 0.00000 -0.00002 0.00002 -0.00000 2.09520 A73 3.14047 0.00000 0.00037 -0.00023 0.00014 3.14061 A74 3.14317 -0.00011 -0.00063 -0.00172 -0.00234 3.14083 D1 -0.00668 0.00001 -0.00035 0.00064 0.00029 -0.00639 D2 3.08879 0.00001 -0.00051 0.00096 0.00045 3.08923 D3 -0.00084 -0.00001 0.00031 -0.00056 -0.00024 -0.00108 D4 3.12983 -0.00000 0.00029 -0.00028 0.00000 3.12984 D5 -2.81854 0.00001 0.00320 -0.00039 0.00281 -2.81573 D6 -0.70886 0.00001 0.00370 -0.00053 0.00316 -0.70569 D7 1.36944 -0.00000 0.00328 -0.00065 0.00263 1.37207 D8 0.00289 0.00001 0.00000 0.00018 0.00018 0.00306 D9 3.13759 -0.00000 -0.00002 0.00002 -0.00001 3.13759 D10 -0.00321 -0.00001 0.00002 -0.00014 -0.00012 -0.00334 D11 3.13845 -0.00001 0.00009 -0.00015 -0.00005 3.13840 D12 -0.00077 0.00001 0.00004 0.00003 0.00007 -0.00070 D13 -3.12937 0.00001 -0.00010 0.00022 0.00011 -3.12926 D14 -0.00133 -0.00001 -0.00002 -0.00013 -0.00016 -0.00149 D15 -3.13617 0.00000 -0.00000 0.00003 0.00003 -3.13614 D16 0.00266 0.00000 -0.00004 0.00008 0.00004 0.00269 D17 -3.13901 -0.00000 -0.00011 0.00008 -0.00003 -3.13904 D18 3.12981 -0.00000 0.00012 -0.00013 -0.00001 3.12980 D19 -0.01185 -0.00000 0.00005 -0.00012 -0.00008 -0.01193 D20 1.76781 -0.00002 -0.00067 -0.00036 -0.00103 1.76678 D21 -0.36114 0.00000 -0.00100 -0.00006 -0.00106 -0.36220 D22 -2.42908 -0.00000 -0.00078 -0.00028 -0.00106 -2.43014 D23 -1.35787 -0.00002 -0.00085 -0.00013 -0.00098 -1.35885 D24 2.79636 0.00000 -0.00117 0.00016 -0.00101 2.79536 D25 0.72843 0.00000 -0.00095 -0.00006 -0.00101 0.72742 D26 0.01272 -0.00001 0.00029 -0.00054 -0.00025 0.01247 D27 -3.08478 -0.00001 0.00043 -0.00084 -0.00041 -3.08518 D28 -0.01368 0.00000 -0.00005 0.00012 0.00007 -0.01362 D29 3.14098 0.00000 -0.00011 0.00016 0.00004 3.14102 D30 1.13224 0.00001 0.00102 -0.00006 0.00096 1.13320 D31 -0.98140 0.00002 0.00047 0.00024 0.00071 -0.98069 D32 -3.04642 0.00003 0.00082 0.00019 0.00101 -3.04541 D33 -3.04881 -0.00001 0.00137 -0.00040 0.00097 -3.04784 D34 1.12074 0.00000 0.00082 -0.00010 0.00072 1.12146 D35 -0.94428 0.00001 0.00117 -0.00015 0.00102 -0.94326 D36 -0.96782 0.00000 0.00116 -0.00011 0.00105 -0.96677 D37 -3.08146 0.00001 0.00060 0.00019 0.00080 -3.08066 D38 1.13672 0.00002 0.00096 0.00014 0.00109 1.13781 D39 -0.03970 -0.00000 0.00062 -0.00032 0.00030 -0.03940 D40 -3.13393 -0.00000 -0.00009 0.00023 0.00014 -3.13379 D41 2.00110 -0.00000 0.00097 -0.00038 0.00058 2.00169 D42 -1.09313 -0.00000 0.00026 0.00017 0.00043 -1.09270 D43 -2.17126 0.00000 0.00088 -0.00026 0.00061 -2.17065 D44 1.01770 0.00000 0.00017 0.00029 0.00046 1.01815 D45 0.09496 0.00001 -0.00204 -0.00018 -0.00222 0.09275 D46 -3.03677 0.00000 -0.00148 -0.00030 -0.00178 -3.03854 D47 -1.93720 -0.00001 -0.00189 -0.00047 -0.00236 -1.93956 D48 1.21425 -0.00001 -0.00133 -0.00058 -0.00192 1.21233 D49 2.22826 -0.00001 -0.00197 -0.00047 -0.00245 2.22581 D50 -0.90347 -0.00001 -0.00141 -0.00059 -0.00201 -0.90548 D51 -3.11539 0.00000 -0.00056 0.00047 -0.00010 -3.11549 D52 -0.03614 0.00000 -0.00101 0.00086 -0.00015 -0.03629 D53 -0.01912 0.00000 0.00012 -0.00007 0.00006 -0.01906 D54 3.06013 0.00000 -0.00033 0.00033 0.00001 3.06013 D55 0.06701 -0.00001 0.00067 -0.00046 0.00021 0.06722 D56 -3.12427 -0.00000 0.00066 -0.00040 0.00027 -3.12400 D57 -3.02833 -0.00001 -0.00003 0.00008 0.00005 -3.02828 D58 0.06358 -0.00000 -0.00003 0.00014 0.00011 0.06368 D59 -3.14003 -0.00000 -0.00028 0.00017 -0.00011 -3.14014 D60 -0.05374 0.00000 -0.00016 -0.00002 -0.00019 -0.05392 D61 0.06109 -0.00000 0.00012 -0.00020 -0.00008 0.06101 D62 -3.13581 -0.00000 0.00025 -0.00040 -0.00015 -3.13596 D63 -3.11569 0.00000 0.00021 -0.00012 0.00009 -3.11560 D64 0.08853 0.00001 0.00031 -0.00001 0.00029 0.08883 D65 0.08200 -0.00000 0.00009 0.00007 0.00017 0.08216 D66 -2.99697 0.00000 0.00019 0.00018 0.00037 -2.99660 D67 -0.03712 0.00000 0.00000 -0.00000 -0.00000 -0.03713 D68 3.03917 -0.00000 -0.00009 -0.00012 -0.00022 3.03896 D69 3.05571 0.00000 -0.00003 -0.00005 -0.00008 3.05564 D70 -0.03523 -0.00000 -0.00003 -0.00010 -0.00014 -0.03537 D71 0.06260 0.00001 0.00053 -0.00013 0.00039 0.06300 D72 -3.12936 0.00000 0.00036 0.00021 0.00057 -3.12878 D73 -3.08868 0.00001 -0.00002 -0.00002 -0.00004 -3.08872 D74 0.00254 0.00001 -0.00019 0.00032 0.00014 0.00268 D75 0.00835 0.00001 -0.00023 0.00039 0.00016 0.00851 D76 3.13614 0.00001 -0.00016 0.00034 0.00018 3.13632 D77 -3.12127 0.00000 -0.00020 0.00008 -0.00011 -3.12138 D78 0.00652 -0.00000 -0.00013 0.00004 -0.00009 0.00643 D79 -3.01853 -0.00001 -0.00095 -0.00027 -0.00121 -3.01974 D80 0.12175 -0.00001 -0.00087 -0.00031 -0.00118 0.12057 D81 0.13764 -0.00001 -0.00102 -0.00022 -0.00124 0.13641 D82 -3.00526 -0.00000 -0.00094 -0.00027 -0.00121 -3.00647 D83 -3.13976 0.00000 0.00007 -0.00006 0.00001 -3.13975 D84 0.01137 -0.00000 0.00003 -0.00011 -0.00009 0.01128 D85 0.00314 -0.00000 -0.00000 -0.00001 -0.00002 0.00312 D86 -3.12892 -0.00000 -0.00005 -0.00007 -0.00012 -3.12904 D87 3.13885 -0.00000 -0.00003 0.00003 -0.00001 3.13884 D88 -0.00071 -0.00000 -0.00008 0.00008 0.00000 -0.00071 D89 -0.00402 0.00000 0.00004 -0.00002 0.00002 -0.00399 D90 3.13961 0.00000 -0.00000 0.00003 0.00003 3.13964 D91 -0.00037 -0.00000 -0.00001 -0.00001 -0.00002 -0.00039 D92 -3.13903 0.00000 -0.00004 0.00003 -0.00001 -3.13903 D93 3.13190 -0.00000 0.00003 0.00004 0.00007 3.13197 D94 -0.00676 0.00000 0.00001 0.00008 0.00009 -0.00667 D95 -0.00159 0.00000 -0.00000 0.00007 0.00007 -0.00152 D96 3.14106 0.00001 -0.00003 0.00013 0.00009 3.14116 D97 3.13708 0.00000 0.00002 0.00003 0.00005 3.13713 D98 -0.00345 0.00000 -0.00001 0.00009 0.00008 -0.00337 D99 0.00072 -0.00000 0.00003 -0.00010 -0.00006 0.00066 D100 -3.14119 -0.00000 0.00002 -0.00002 -0.00001 -3.14119 D101 3.14125 -0.00001 0.00007 -0.00016 -0.00009 3.14116 D102 -0.00065 -0.00000 0.00005 -0.00008 -0.00004 -0.00069 D103 0.00211 0.00000 -0.00005 0.00008 0.00002 0.00213 D104 -3.14153 0.00000 -0.00001 0.00002 0.00001 -3.14152 D105 -3.13917 -0.00000 -0.00004 0.00000 -0.00004 -3.13920 D106 0.00038 -0.00000 0.00000 -0.00005 -0.00005 0.00033 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012920 0.001800 NO RMS Displacement 0.002928 0.001200 NO Predicted change in Energy=-4.318678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104920 5.330043 7.713513 2 9 0 -0.396190 7.453283 1.443377 3 9 0 2.946091 10.187392 4.790663 4 8 0 2.692305 5.919764 5.019574 5 1 0 1.753459 5.731662 4.899463 6 7 0 5.286248 6.048340 1.648570 7 7 0 4.958817 8.115239 2.507764 8 7 0 4.778121 7.165301 3.466983 9 7 0 1.874723 7.714366 8.751509 10 7 0 -0.041715 9.160134 15.982228 11 6 0 5.259125 7.396196 1.442008 12 6 0 4.977407 5.941279 2.927700 13 6 0 4.411656 7.529022 4.820994 14 6 0 2.894992 7.323290 5.118812 15 6 0 1.994518 8.117851 4.099793 16 6 0 1.164158 7.427617 3.207537 17 6 0 0.403917 8.146611 2.298570 18 6 0 0.385988 9.541427 2.279267 19 6 0 1.236609 10.200834 3.141908 20 6 0 2.029408 9.510932 4.008710 21 6 0 2.548490 7.831703 6.467893 22 6 0 2.176438 7.113062 7.589196 23 6 0 1.677433 5.495223 9.347972 24 6 0 1.606127 6.841587 9.734739 25 6 0 1.254407 7.322934 11.084499 26 6 0 1.110545 6.438613 12.164342 27 6 0 0.777378 6.907228 13.426512 28 6 0 0.581211 8.280576 13.631739 29 6 0 0.724833 9.173670 12.559392 30 6 0 1.059117 8.695754 11.301551 31 6 0 0.237082 8.767622 14.931481 32 1 0 5.471090 7.855350 0.488608 33 1 0 4.887436 5.029378 3.495719 34 1 0 1.131029 6.347943 3.157823 35 1 0 -0.327212 10.054211 1.639948 36 1 0 2.577610 8.905471 6.606966 37 1 0 1.488151 4.620422 9.950611 38 1 0 1.265783 5.375284 12.032670 39 1 0 0.670927 6.217509 14.253998 40 1 0 0.573869 10.234031 12.717358 41 1 0 1.170469 9.382472 10.473233 42 1 0 4.686081 8.569864 4.966454 43 1 0 4.972150 6.905509 5.519353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076602 0.000000 3 F 5.731009 5.463563 0.000000 4 O 2.819592 4.967863 4.281291 0.000000 5 H 2.864209 4.419219 4.613864 0.965009 0.000000 6 N 6.886241 5.857138 5.699196 4.255436 4.811360 7 N 6.557580 5.499746 3.681917 4.033159 4.655748 8 N 5.342957 5.563399 3.773792 2.883145 3.640865 9 N 2.610637 7.657285 4.790824 4.220945 4.334060 10 N 9.362120 14.642990 11.628988 11.753920 11.739026 11 C 7.317771 5.655603 4.935017 4.644071 5.197535 12 C 5.615050 5.776237 5.062249 3.098078 3.784922 13 C 4.303859 5.876173 3.035743 2.363326 3.209777 14 C 3.365964 4.935342 2.883292 1.421554 1.970911 15 C 4.565417 3.635063 2.380293 2.482839 2.528138 16 C 5.058524 2.355335 3.646633 2.809329 2.467013 17 C 6.336250 1.360967 4.103408 4.195167 3.797089 18 C 7.086714 2.381357 3.643969 5.093606 4.821796 19 C 6.736330 3.619403 2.375058 4.896146 4.830076 20 C 5.586689 4.086365 1.381794 3.789164 3.892618 21 C 2.829598 5.836103 2.918982 2.402877 2.739017 22 C 1.788778 6.671226 4.227962 2.879764 3.053169 23 C 1.697495 8.403364 6.662959 4.466009 4.455437 24 C 2.572725 8.551615 6.118317 4.925680 4.963217 25 C 4.007310 9.782264 7.118939 6.389034 6.405924 26 C 4.693356 10.873771 8.473118 7.336136 7.327454 27 C 6.073569 12.052840 9.488977 8.678631 8.662866 28 C 6.786217 12.255444 9.348435 9.176031 9.171901 29 C 6.337244 11.304080 8.143389 8.444390 8.460497 30 C 5.029487 10.042174 6.940989 7.059509 7.089054 31 C 8.210045 13.566778 10.592009 10.601147 10.590459 32 H 8.361072 5.958038 5.506516 5.656659 6.147071 33 H 5.061875 6.164749 5.661344 2.816651 3.505070 34 H 4.768531 2.548234 4.549943 2.467192 1.949495 35 H 8.069772 2.609258 4.545245 6.134574 5.799833 36 H 3.772475 6.133106 2.253455 3.383403 3.697006 37 H 2.426639 9.162361 7.729283 5.239600 5.178739 38 H 4.400150 10.918487 8.855873 7.177391 7.158734 39 H 6.754397 12.914251 10.511473 9.457759 9.429488 40 H 7.171589 11.652305 8.274183 9.075051 9.098474 41 H 4.991135 9.365601 6.007689 6.636921 6.688437 42 H 4.970429 6.283972 2.382198 3.316775 4.081685 43 H 3.939218 6.762596 3.925132 2.533607 3.481688 6 7 8 9 10 6 N 0.000000 7 N 2.262189 0.000000 8 N 2.193723 1.362034 0.000000 9 N 8.053936 6.975435 6.054536 0.000000 10 N 15.605261 14.410354 13.558817 7.618810 0.000000 11 C 1.363862 1.320244 2.094088 8.061279 15.576533 12 C 1.320234 2.214226 1.352321 6.832806 14.351770 13 C 3.608545 2.448278 1.449115 4.681809 12.127085 14 C 4.402975 3.421130 2.509916 3.793465 11.402282 15 C 4.596396 3.364763 3.009360 4.670719 12.100614 16 C 4.617835 3.919431 3.632747 5.596674 12.947914 17 C 5.353727 4.559809 4.632690 6.632535 13.728375 18 C 6.050784 4.795518 5.132980 6.887990 13.714935 19 C 5.989394 4.313546 4.675730 6.169063 12.945693 20 C 5.307242 3.575226 3.653886 5.074024 12.156386 21 C 5.822506 4.644641 3.797474 2.383828 9.949696 22 C 6.789373 5.879366 4.874846 1.342971 8.919287 23 C 8.521166 8.026233 6.854886 2.306358 7.771768 24 C 8.919566 8.067954 7.032148 1.341875 6.864558 25 C 10.340071 9.376075 8.394519 2.445578 5.389154 26 C 11.321231 10.529472 9.466955 3.722760 4.828108 27 C 12.640708 11.754266 10.736143 4.869424 3.504024 28 C 13.065856 11.955484 11.053514 5.080395 2.585818 29 C 12.231935 10.958199 10.155521 4.236955 3.507646 30 C 10.865426 9.637186 8.806460 2.851499 4.830757 31 C 14.468043 13.306732 12.434757 6.479449 1.155795 32 H 2.155218 2.099275 3.134819 9.012728 16.496840 33 H 2.146926 3.240940 2.138912 6.626382 14.045376 34 H 4.430965 4.265897 3.750325 5.805990 13.181392 35 H 6.896231 5.696913 6.143963 7.803697 14.372956 36 H 6.331319 4.806045 4.210693 2.551832 9.737620 37 H 9.240583 8.924979 7.703099 3.340625 7.702589 38 H 11.155567 10.576847 9.429298 4.075307 5.624379 39 H 13.424850 12.647585 11.581323 5.828129 3.486213 40 H 12.737527 11.311625 10.614249 4.875335 3.491643 41 H 10.292266 8.911013 8.186485 2.498576 5.645162 42 H 4.210301 2.515199 2.056619 4.791895 12.001989 43 H 3.976978 3.245503 2.077826 4.549191 11.819219 11 12 13 14 15 11 C 0.000000 12 C 2.098435 0.000000 13 C 3.486172 2.534870 0.000000 14 C 4.371880 3.323761 1.559260 0.000000 15 C 4.271097 3.874132 2.590252 1.574986 0.000000 16 C 4.459465 4.102241 3.627639 2.580629 1.400729 17 C 4.986969 5.116259 4.775563 3.851892 2.403173 18 C 5.389850 5.870491 5.168767 4.390700 2.815715 19 C 5.190019 5.673030 4.476475 3.865054 2.414702 20 C 4.635854 4.754126 3.203573 2.601411 1.396491 21 C 5.726843 4.691088 2.505051 1.482756 2.448808 22 C 6.882663 5.563098 3.582202 2.581339 3.635744 23 C 8.885184 7.232475 5.666202 4.765509 5.875552 24 C 9.078622 7.649305 5.699864 4.816637 5.790710 25 C 10.441301 9.072104 7.017278 6.187159 7.068648 26 C 11.536730 10.025743 8.124721 7.321639 8.284818 27 C 12.804432 11.348936 9.362134 8.583430 9.483392 28 C 13.086427 11.805732 9.636720 8.873551 9.637527 29 C 12.137358 11.013730 8.728135 7.968421 8.619262 30 C 10.795347 9.646840 7.389074 6.593963 7.285209 31 C 14.459170 13.211724 11.008322 10.268351 10.992554 32 H 1.079223 3.139516 4.471963 5.325238 5.019573 33 H 3.155584 1.078102 2.868962 3.444750 4.274641 34 H 4.591735 3.874656 3.863107 2.812178 2.183001 35 H 6.189619 6.834727 6.241193 5.472022 3.897532 36 H 6.012090 5.299289 2.906550 2.195137 2.691887 37 H 9.711925 7.952412 6.581779 5.712353 6.835239 38 H 11.497521 9.848705 8.157412 7.365492 8.425157 39 H 13.659720 12.120524 10.232042 9.466828 10.414945 40 H 12.535488 11.560981 9.186852 8.461555 8.986595 41 H 10.110659 9.125221 6.774096 5.990327 6.549737 42 H 3.758670 3.339289 1.086196 2.187501 2.863552 43 H 4.116779 2.765218 1.091159 2.156284 3.514430 16 17 18 19 20 16 C 0.000000 17 C 1.386052 0.000000 18 C 2.436273 1.395065 0.000000 19 C 2.774940 2.371587 1.379320 0.000000 20 C 2.393897 2.725467 2.385945 1.362293 0.000000 21 C 3.565050 4.699107 5.014395 4.289054 3.022720 22 C 4.508059 5.674573 6.107211 5.495088 4.311761 23 C 6.457751 7.638440 8.246587 7.800791 6.690107 24 C 6.568343 7.644933 8.022589 7.408543 6.331822 25 C 7.878175 8.865343 9.121841 8.447921 7.446794 26 C 9.011402 10.037431 10.385911 9.776222 8.763435 27 C 10.239524 11.202974 11.460945 10.808877 9.850982 28 C 10.475274 11.335347 11.423944 10.684264 9.808860 29 C 9.523598 10.317088 10.292281 9.487149 8.656202 30 C 8.193429 9.043479 9.086797 8.299190 7.402129 31 C 11.836636 12.649265 12.676729 11.918354 11.093776 32 H 5.111281 5.388602 5.648679 5.520157 5.193963 33 H 4.438175 5.590371 6.488558 6.340165 5.340021 34 H 1.081325 2.121842 3.394891 3.854370 3.396409 35 H 3.403016 2.146455 1.086430 2.173227 3.385239 36 H 3.967117 4.884985 4.892507 3.934828 2.723608 37 H 7.311249 8.494898 9.180445 8.806969 7.714677 38 H 9.061202 10.157547 10.642352 10.115949 9.059285 39 H 11.123486 12.113009 12.430761 11.818012 10.847029 40 H 9.932830 10.627198 10.462731 9.598415 8.859007 41 H 7.524084 8.303015 8.232968 7.377155 6.522601 42 H 4.099080 5.062971 5.162917 4.229408 2.976709 43 H 4.485297 5.725602 6.203153 5.519572 4.210701 21 22 23 24 25 21 C 0.000000 22 C 1.382820 0.000000 23 C 3.809559 2.441250 0.000000 24 C 3.541280 2.236583 1.402629 0.000000 25 C 4.821468 3.620957 2.556365 1.475552 0.000000 26 C 6.038040 4.745837 3.023786 2.512163 1.403133 27 C 7.239743 6.006162 4.408893 3.784220 2.425983 28 C 7.442605 6.357685 5.225950 4.278756 2.803338 29 C 6.498690 5.572801 4.975102 3.767487 2.425074 30 C 5.131186 4.187469 3.800287 2.488384 1.403526 31 C 8.823314 7.772246 6.630141 5.708767 4.233361 32 H 6.655373 7.862829 9.922216 10.072566 11.416514 33 H 4.707177 5.333649 6.691040 7.278493 8.720601 34 H 3.894521 4.616855 6.272450 6.612505 7.987366 35 H 6.043033 7.093108 9.176961 8.921008 9.957958 36 H 1.083128 2.082894 4.466903 3.871222 4.929867 37 H 4.854480 3.501896 1.079017 2.234747 2.940053 38 H 6.216597 4.857327 2.718721 2.747065 2.166217 39 H 8.170331 6.891165 5.060023 4.657014 3.407072 40 H 6.980410 6.213430 5.918354 4.633601 3.406442 41 H 4.510718 3.805241 4.078471 2.681654 2.149974 42 H 2.714498 3.911440 6.140284 5.933768 7.124725 43 H 2.762552 3.484729 5.244273 5.394782 6.705722 26 27 28 29 30 26 C 0.000000 27 C 1.386965 0.000000 28 C 2.413768 1.402386 0.000000 29 C 2.790229 2.427225 1.402915 0.000000 30 C 2.416968 2.791713 2.414652 1.386475 0.000000 31 C 3.720790 2.453145 1.430023 2.455520 3.722539 32 H 12.543694 13.795623 14.029741 13.037207 11.708609 33 H 9.560120 10.910525 11.482717 10.800584 9.435538 34 H 9.006998 10.289987 10.664909 9.825438 8.475712 35 H 11.220631 12.249356 12.156236 11.005290 9.854638 36 H 6.254766 7.330758 7.329635 6.239880 4.938516 37 H 2.889466 4.220967 5.269723 5.302873 4.314793 38 H 1.082638 2.127953 3.386205 3.872699 3.406283 39 H 2.146815 1.082487 2.156734 3.407856 3.874188 40 H 3.872860 3.407629 2.156880 1.082640 2.146223 41 H 3.395548 3.873398 3.396699 2.143421 1.081708 42 H 8.314823 9.466515 9.592748 8.585382 7.300971 43 H 7.699732 8.950937 9.326413 8.529151 7.207678 31 32 33 34 35 31 C 0.000000 32 H 15.389076 0.000000 33 H 12.898718 4.167672 0.000000 34 H 12.052925 5.313484 3.995420 0.000000 35 H 13.365574 6.307208 7.475653 4.262256 0.000000 36 H 8.648388 6.849035 5.480808 4.531018 5.867611 37 H 6.601023 10.763738 7.306711 7.018107 10.093994 38 H 4.579223 12.533982 9.279847 8.929005 11.508199 39 H 2.674001 14.670039 11.615988 11.106475 13.222361 40 H 2.676961 13.385934 11.433893 10.334254 11.115453 41 H 4.596219 10.978168 9.025019 7.919920 8.984498 42 H 10.914874 4.601942 3.839095 4.565794 6.196937 43 H 10.699368 5.143883 2.760823 4.543337 7.283361 36 37 38 39 40 36 H 0.000000 37 H 5.543332 0.000000 38 H 6.604648 2.225811 0.000000 39 H 8.326925 4.662369 2.448978 0.000000 40 H 6.566349 6.324825 4.955297 4.301527 0.000000 41 H 4.141931 4.801164 4.300986 4.955877 2.473294 42 H 2.692501 7.118053 8.475565 10.388143 8.930636 43 H 3.304024 6.082427 7.648663 9.760527 9.068364 41 42 43 41 H 0.000000 42 H 6.583652 0.000000 43 H 6.717816 1.776967 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3074875 0.0579587 0.0547947 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0253300448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.78D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.002240 -0.001566 0.001105 Rot= 1.000000 0.000030 -0.000007 -0.000090 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3350 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2580 1779. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453643 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0033 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 0.000004765 0.000041668 0.000021062 2 9 -0.000014667 -0.000000650 -0.000020787 3 9 -0.000051818 -0.000039753 -0.000035230 4 8 0.000006027 0.000091097 -0.000009042 5 1 -0.000013300 -0.000019318 -0.000006252 6 7 0.000003029 0.000019357 -0.000023678 7 7 -0.000003470 -0.000021062 0.000016033 8 7 0.000016251 -0.000005460 -0.000041119 9 7 -0.000003345 0.000012548 0.000004185 10 7 0.000026030 -0.000007821 -0.000005429 11 6 -0.000004907 0.000000562 -0.000013121 12 6 -0.000010283 0.000031792 0.000053319 13 6 0.000008294 0.000002655 0.000020023 14 6 0.000031549 -0.000053397 0.000070364 15 6 -0.000043562 0.000009940 -0.000046916 16 6 -0.000003272 -0.000011656 -0.000003260 17 6 0.000011264 0.000051361 0.000027914 18 6 0.000026012 -0.000073896 0.000014401 19 6 -0.000033883 0.000057411 -0.000034037 20 6 0.000096822 0.000007276 0.000083719 21 6 -0.000001447 -0.000004783 -0.000050767 22 6 -0.000013811 -0.000044874 0.000014523 23 6 0.000011541 0.000006272 -0.000024685 24 6 -0.000014485 -0.000011557 0.000026412 25 6 0.000007713 0.000021612 -0.000006064 26 6 -0.000005748 0.000017375 -0.000007076 27 6 0.000003428 0.000025034 -0.000012940 28 6 0.000025264 -0.000014254 -0.000015654 29 6 0.000000422 -0.000017779 0.000022624 30 6 0.000008308 -0.000040164 -0.000014474 31 6 -0.000050647 0.000018819 0.000024310 32 1 0.000004209 0.000003631 -0.000016754 33 1 -0.000001608 -0.000014036 0.000001543 34 1 -0.000003695 -0.000008356 -0.000000616 35 1 -0.000014454 0.000006706 -0.000008556 36 1 0.000010716 0.000004441 0.000000985 37 1 -0.000003191 -0.000015047 0.000005687 38 1 0.000002406 -0.000019943 -0.000007366 39 1 -0.000000905 -0.000007118 0.000015682 40 1 -0.000001667 0.000011709 0.000008373 41 1 0.000002635 0.000006723 -0.000012811 42 1 -0.000011160 -0.000006519 -0.000008802 43 1 -0.000001362 -0.000010546 -0.000005725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096822 RMS 0.000026484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073981 RMS 0.000013732 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.17D-07 DEPred=-4.32D-07 R= 7.34D-01 Trust test= 7.34D-01 RLast= 9.03D-03 DXMaxT set to 8.92D-02 ITU= 0 0 1 1 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00138 0.00325 0.00854 0.01068 0.01079 Eigenvalues --- 0.01183 0.01459 0.01512 0.01607 0.01747 Eigenvalues --- 0.01757 0.01774 0.01975 0.02030 0.02051 Eigenvalues --- 0.02064 0.02114 0.02121 0.02141 0.02156 Eigenvalues --- 0.02157 0.02179 0.02186 0.02190 0.02192 Eigenvalues --- 0.02238 0.02246 0.02290 0.02305 0.02391 Eigenvalues --- 0.02457 0.02480 0.02497 0.03240 0.04176 Eigenvalues --- 0.04598 0.05323 0.05459 0.06578 0.07326 Eigenvalues --- 0.07545 0.08499 0.09511 0.12897 0.13494 Eigenvalues --- 0.15606 0.15888 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16038 0.16133 Eigenvalues --- 0.16269 0.17144 0.20544 0.21298 0.22046 Eigenvalues --- 0.22122 0.22951 0.23278 0.23510 0.23667 Eigenvalues --- 0.23863 0.24023 0.24618 0.24977 0.24996 Eigenvalues --- 0.25009 0.25144 0.25454 0.25635 0.25823 Eigenvalues --- 0.26234 0.26566 0.26925 0.29326 0.33327 Eigenvalues --- 0.33867 0.34434 0.34614 0.35149 0.35208 Eigenvalues --- 0.35260 0.35526 0.35544 0.35619 0.35701 Eigenvalues --- 0.35781 0.35908 0.36064 0.36142 0.36716 Eigenvalues --- 0.39155 0.40803 0.41097 0.41454 0.42174 Eigenvalues --- 0.42530 0.43273 0.44061 0.44400 0.45341 Eigenvalues --- 0.45398 0.46052 0.46443 0.46791 0.47417 Eigenvalues --- 0.48203 0.48741 0.49667 0.51104 0.52106 Eigenvalues --- 0.52760 0.53244 0.53991 0.54500 0.55178 Eigenvalues --- 0.59848 0.66519 1.30757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.39266111D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14667 -0.19325 0.47575 -0.56132 0.03862 RFO-DIIS coefs: 0.09353 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231299 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38030 -0.00003 0.00014 -0.00027 -0.00013 3.38017 R2 3.20780 -0.00001 0.00011 -0.00019 -0.00008 3.20772 R3 2.57186 0.00002 -0.00014 0.00017 0.00003 2.57189 R4 2.61121 -0.00007 -0.00007 0.00000 -0.00007 2.61115 R5 1.82360 0.00002 -0.00007 0.00006 -0.00002 1.82359 R6 2.68635 -0.00007 0.00020 -0.00032 -0.00012 2.68623 R7 2.57733 -0.00001 0.00003 -0.00002 0.00001 2.57733 R8 2.49488 0.00004 -0.00007 0.00010 0.00003 2.49491 R9 2.57387 -0.00001 0.00003 -0.00006 -0.00003 2.57384 R10 2.49490 0.00001 -0.00003 0.00003 0.00000 2.49490 R11 2.55552 -0.00003 0.00006 -0.00011 -0.00005 2.55547 R12 2.73843 0.00002 -0.00008 0.00012 0.00004 2.73847 R13 2.53785 0.00001 -0.00010 0.00011 0.00001 2.53785 R14 2.53578 0.00001 0.00004 -0.00003 0.00001 2.53579 R15 2.18414 -0.00001 0.00001 -0.00001 -0.00000 2.18414 R16 2.03944 0.00002 -0.00004 0.00006 0.00001 2.03945 R17 2.03732 0.00001 -0.00004 0.00005 0.00002 2.03733 R18 2.94657 0.00001 -0.00007 0.00006 -0.00001 2.94656 R19 2.05261 -0.00001 0.00003 -0.00005 -0.00002 2.05259 R20 2.06199 0.00000 0.00000 -0.00000 -0.00000 2.06199 R21 2.97629 0.00003 0.00009 0.00003 0.00011 2.97641 R22 2.80200 -0.00002 0.00002 -0.00008 -0.00006 2.80195 R23 2.64699 0.00001 0.00002 0.00000 0.00002 2.64701 R24 2.63899 -0.00000 0.00010 -0.00007 0.00003 2.63902 R25 2.61926 -0.00000 0.00001 -0.00003 -0.00002 2.61924 R26 2.04341 0.00001 0.00000 0.00003 0.00003 2.04344 R27 2.63629 -0.00004 0.00016 -0.00019 -0.00003 2.63626 R28 2.60654 0.00001 -0.00013 0.00017 0.00003 2.60657 R29 2.05305 0.00002 -0.00004 0.00006 0.00002 2.05308 R30 2.57436 0.00005 -0.00011 0.00018 0.00007 2.57443 R31 2.61315 0.00003 -0.00001 0.00004 0.00003 2.61318 R32 2.04682 0.00000 0.00000 0.00001 0.00002 2.04683 R33 2.65058 0.00000 -0.00008 0.00011 0.00003 2.65061 R34 2.03905 0.00002 -0.00003 0.00005 0.00002 2.03906 R35 2.78839 -0.00001 0.00003 -0.00004 -0.00002 2.78837 R36 2.65154 -0.00001 0.00001 -0.00001 -0.00000 2.65153 R37 2.65228 -0.00002 0.00008 -0.00011 -0.00003 2.65225 R38 2.62098 0.00001 -0.00005 0.00008 0.00002 2.62101 R39 2.04589 0.00002 -0.00004 0.00005 0.00001 2.04590 R40 2.65013 -0.00001 0.00004 -0.00006 -0.00002 2.65011 R41 2.04560 0.00002 -0.00004 0.00005 0.00001 2.04562 R42 2.65113 -0.00001 0.00002 -0.00004 -0.00001 2.65111 R43 2.70235 0.00003 -0.00007 0.00011 0.00003 2.70239 R44 2.62006 0.00003 -0.00007 0.00010 0.00003 2.62009 R45 2.04589 0.00001 -0.00003 0.00004 0.00001 2.04590 R46 2.04413 0.00001 -0.00005 0.00006 0.00002 2.04415 A1 1.55079 0.00002 -0.00009 0.00012 0.00004 1.55082 A2 1.91756 0.00003 -0.00008 0.00025 0.00018 1.91773 A3 1.79489 0.00001 -0.00002 -0.00000 -0.00002 1.79487 A4 1.79142 0.00002 -0.00006 0.00004 -0.00003 1.79139 A5 1.90803 0.00000 0.00002 0.00002 0.00004 1.90807 A6 2.11359 0.00000 -0.00002 0.00005 0.00003 2.11362 A7 2.26148 -0.00001 0.00000 -0.00008 -0.00008 2.26140 A8 1.96916 0.00000 -0.00004 0.00004 0.00000 1.96916 A9 2.00479 -0.00002 0.00007 -0.00005 0.00001 2.00481 A10 2.15358 0.00001 -0.00001 -0.00002 -0.00003 2.15355 A11 2.12479 0.00002 -0.00006 0.00007 0.00001 2.12481 A12 1.92564 -0.00001 -0.00000 -0.00001 -0.00001 1.92563 A13 2.21252 -0.00000 0.00003 -0.00003 -0.00001 2.21252 A14 2.14502 0.00001 -0.00002 0.00004 0.00002 2.14504 A15 1.97287 0.00000 -0.00000 -0.00005 -0.00005 1.97282 A16 1.87733 -0.00000 0.00011 -0.00012 -0.00001 1.87732 A17 1.90148 0.00000 -0.00006 0.00001 -0.00004 1.90143 A18 1.92474 -0.00001 0.00010 -0.00009 0.00001 1.92475 A19 1.87758 0.00000 -0.00000 0.00005 0.00004 1.87763 A20 1.90930 0.00001 -0.00016 0.00022 0.00006 1.90936 A21 1.82929 0.00000 0.00000 0.00005 0.00005 1.82934 A22 1.95132 -0.00001 0.00026 -0.00025 0.00001 1.95133 A23 1.94844 0.00001 -0.00007 0.00011 0.00004 1.94849 A24 1.94548 -0.00001 0.00015 -0.00005 0.00010 1.94558 A25 1.93461 0.00001 -0.00002 0.00014 0.00012 1.93474 A26 1.85676 -0.00001 -0.00032 0.00000 -0.00031 1.85645 A27 2.09725 0.00002 0.00003 0.00006 0.00008 2.09733 A28 2.13078 -0.00004 0.00007 -0.00014 -0.00007 2.13071 A29 2.05424 0.00002 -0.00008 0.00007 -0.00001 2.05423 A30 2.07976 -0.00002 0.00014 -0.00017 -0.00004 2.07972 A31 2.14060 0.00001 0.00012 0.00005 0.00017 2.14076 A32 2.06121 0.00001 -0.00027 0.00013 -0.00013 2.06108 A33 2.06040 0.00001 -0.00002 0.00002 -0.00000 2.06040 A34 2.08644 -0.00002 0.00010 -0.00011 -0.00001 2.08644 A35 2.13503 0.00001 -0.00008 0.00009 0.00001 2.13503 A36 2.05037 0.00003 -0.00015 0.00027 0.00012 2.05049 A37 2.08115 -0.00002 0.00008 -0.00018 -0.00010 2.08105 A38 2.14984 -0.00001 0.00006 -0.00010 -0.00003 2.14981 A39 2.11148 -0.00003 0.00029 -0.00047 -0.00018 2.11130 A40 2.05785 -0.00000 0.00013 -0.00018 -0.00005 2.05780 A41 2.09234 0.00001 -0.00001 -0.00003 -0.00004 2.09230 A42 2.13193 -0.00001 -0.00013 0.00022 0.00009 2.13203 A43 2.24268 0.00004 0.00006 0.00008 0.00014 2.24281 A44 2.03808 -0.00002 0.00001 -0.00011 -0.00011 2.03797 A45 2.00239 -0.00002 -0.00007 0.00004 -0.00003 2.00236 A46 1.95753 -0.00001 0.00006 -0.00006 0.00000 1.95754 A47 2.19584 0.00001 0.00003 -0.00002 0.00001 2.19585 A48 2.12888 -0.00001 -0.00009 0.00008 -0.00001 2.12887 A49 1.95165 -0.00000 0.00003 -0.00002 0.00000 1.95165 A50 2.09792 -0.00000 -0.00002 -0.00001 -0.00003 2.09790 A51 2.23356 0.00001 -0.00001 0.00003 0.00002 2.23358 A52 1.99556 -0.00001 0.00004 -0.00008 -0.00004 1.99552 A53 2.10110 -0.00001 0.00001 -0.00003 -0.00002 2.10108 A54 2.18644 0.00002 -0.00004 0.00011 0.00007 2.18650 A55 2.12096 0.00001 -0.00006 0.00007 0.00001 2.12097 A56 2.08715 -0.00001 0.00006 -0.00007 -0.00001 2.08713 A57 2.07508 -0.00000 0.00000 0.00000 0.00001 2.07508 A58 2.10835 -0.00000 0.00000 -0.00001 -0.00001 2.10834 A59 2.10680 -0.00000 0.00003 -0.00003 0.00000 2.10680 A60 2.06800 0.00000 -0.00004 0.00004 0.00001 2.06800 A61 2.09168 0.00000 -0.00001 0.00002 0.00000 2.09169 A62 2.09901 0.00000 -0.00004 0.00005 0.00002 2.09903 A63 2.09248 -0.00001 0.00005 -0.00007 -0.00002 2.09247 A64 2.09121 -0.00001 0.00003 -0.00003 0.00000 2.09121 A65 2.09463 0.00001 -0.00003 0.00003 0.00001 2.09464 A66 2.09734 -0.00000 -0.00000 -0.00001 -0.00001 2.09734 A67 2.09290 0.00000 -0.00002 0.00002 -0.00000 2.09289 A68 2.09174 -0.00001 0.00005 -0.00007 -0.00002 2.09172 A69 2.09855 0.00000 -0.00003 0.00005 0.00002 2.09857 A70 2.10715 -0.00000 0.00000 -0.00000 0.00000 2.10715 A71 2.08084 -0.00000 0.00002 -0.00003 -0.00000 2.08083 A72 2.09520 0.00000 -0.00003 0.00003 0.00000 2.09520 A73 3.14061 -0.00001 0.00055 -0.00054 0.00000 3.14062 A74 3.14083 0.00004 -0.00065 0.00150 0.00085 3.14168 D1 -0.00639 0.00000 -0.00022 0.00038 0.00016 -0.00623 D2 3.08923 0.00000 -0.00017 0.00046 0.00029 3.08953 D3 -0.00108 -0.00000 0.00019 -0.00031 -0.00012 -0.00120 D4 3.12984 -0.00000 0.00019 -0.00018 0.00001 3.12985 D5 -2.81573 0.00001 0.00239 -0.00033 0.00206 -2.81367 D6 -0.70569 -0.00000 0.00271 -0.00050 0.00221 -0.70348 D7 1.37207 -0.00000 0.00244 -0.00059 0.00185 1.37392 D8 0.00306 0.00000 0.00002 0.00004 0.00005 0.00312 D9 3.13759 -0.00000 -0.00001 -0.00002 -0.00002 3.13756 D10 -0.00334 0.00000 0.00000 -0.00003 -0.00002 -0.00336 D11 3.13840 -0.00000 0.00009 -0.00013 -0.00004 3.13836 D12 -0.00070 0.00000 0.00003 0.00001 0.00004 -0.00066 D13 -3.12926 0.00000 -0.00002 0.00017 0.00015 -3.12911 D14 -0.00149 -0.00000 -0.00003 -0.00003 -0.00006 -0.00155 D15 -3.13614 0.00000 -0.00001 0.00002 0.00002 -3.13612 D16 0.00269 -0.00000 -0.00002 0.00001 -0.00001 0.00268 D17 -3.13904 0.00000 -0.00011 0.00011 0.00000 -3.13904 D18 3.12980 -0.00000 0.00003 -0.00016 -0.00013 3.12967 D19 -0.01193 -0.00000 -0.00005 -0.00006 -0.00012 -0.01204 D20 1.76678 -0.00001 -0.00056 -0.00027 -0.00083 1.76595 D21 -0.36220 0.00000 -0.00076 -0.00004 -0.00080 -0.36300 D22 -2.43014 -0.00000 -0.00060 -0.00024 -0.00084 -2.43098 D23 -1.35885 -0.00001 -0.00062 -0.00008 -0.00070 -1.35955 D24 2.79536 0.00000 -0.00082 0.00015 -0.00067 2.79469 D25 0.72742 -0.00000 -0.00066 -0.00005 -0.00071 0.72671 D26 0.01247 -0.00000 0.00019 -0.00035 -0.00016 0.01231 D27 -3.08518 -0.00000 0.00014 -0.00043 -0.00029 -3.08547 D28 -0.01362 0.00000 -0.00004 0.00012 0.00007 -0.01354 D29 3.14102 0.00000 -0.00009 0.00009 0.00000 3.14103 D30 1.13320 -0.00000 0.00088 0.00011 0.00099 1.13418 D31 -0.98069 0.00001 0.00048 0.00041 0.00089 -0.97980 D32 -3.04541 0.00002 0.00079 0.00035 0.00114 -3.04427 D33 -3.04784 -0.00001 0.00109 -0.00014 0.00094 -3.04690 D34 1.12146 0.00000 0.00069 0.00015 0.00085 1.12230 D35 -0.94326 0.00001 0.00100 0.00009 0.00109 -0.94217 D36 -0.96677 -0.00001 0.00095 0.00010 0.00105 -0.96572 D37 -3.08066 0.00001 0.00055 0.00040 0.00095 -3.07971 D38 1.13781 0.00001 0.00086 0.00033 0.00120 1.13901 D39 -0.03940 0.00000 0.00040 -0.00018 0.00022 -0.03918 D40 -3.13379 0.00000 -0.00004 0.00017 0.00013 -3.13365 D41 2.00169 -0.00000 0.00067 -0.00031 0.00036 2.00205 D42 -1.09270 -0.00000 0.00023 0.00004 0.00027 -1.09243 D43 -2.17065 -0.00000 0.00053 -0.00017 0.00037 -2.17028 D44 1.01815 -0.00000 0.00009 0.00019 0.00028 1.01843 D45 0.09275 0.00001 -0.00153 -0.00004 -0.00157 0.09117 D46 -3.03854 0.00000 -0.00115 -0.00015 -0.00130 -3.03984 D47 -1.93956 -0.00001 -0.00148 -0.00026 -0.00174 -1.94131 D48 1.21233 -0.00001 -0.00110 -0.00036 -0.00147 1.21087 D49 2.22581 -0.00000 -0.00146 -0.00028 -0.00174 2.22407 D50 -0.90548 -0.00000 -0.00108 -0.00038 -0.00146 -0.90694 D51 -3.11549 0.00000 -0.00036 0.00034 -0.00002 -3.11551 D52 -0.03629 0.00000 -0.00053 0.00049 -0.00004 -0.03633 D53 -0.01906 0.00000 0.00006 0.00000 0.00006 -0.01900 D54 3.06013 0.00000 -0.00010 0.00015 0.00004 3.06017 D55 0.06722 -0.00001 0.00052 -0.00043 0.00009 0.06731 D56 -3.12400 -0.00000 0.00049 -0.00034 0.00015 -3.12386 D57 -3.02828 -0.00001 0.00009 -0.00009 0.00000 -3.02828 D58 0.06368 -0.00000 0.00005 0.00001 0.00006 0.06374 D59 -3.14014 -0.00000 -0.00018 0.00005 -0.00013 -3.14027 D60 -0.05392 0.00000 -0.00018 0.00005 -0.00013 -0.05405 D61 0.06101 -0.00000 -0.00004 -0.00008 -0.00012 0.06089 D62 -3.13596 0.00000 -0.00003 -0.00009 -0.00012 -3.13608 D63 -3.11560 0.00000 0.00016 -0.00008 0.00009 -3.11552 D64 0.08883 0.00000 0.00024 0.00003 0.00026 0.08909 D65 0.08216 -0.00000 0.00016 -0.00008 0.00009 0.08225 D66 -2.99660 0.00000 0.00024 0.00003 0.00027 -2.99633 D67 -0.03713 0.00000 -0.00005 0.00008 0.00003 -0.03709 D68 3.03896 0.00000 -0.00013 -0.00003 -0.00016 3.03880 D69 3.05564 0.00000 -0.00010 0.00005 -0.00005 3.05559 D70 -0.03537 -0.00000 -0.00006 -0.00005 -0.00011 -0.03548 D71 0.06300 0.00001 0.00014 0.00018 0.00031 0.06331 D72 -3.12878 0.00000 0.00019 0.00026 0.00046 -3.12833 D73 -3.08872 0.00001 -0.00024 0.00028 0.00004 -3.08868 D74 0.00268 0.00001 -0.00018 0.00036 0.00018 0.00286 D75 0.00851 0.00000 -0.00013 0.00019 0.00006 0.00857 D76 3.13632 0.00000 -0.00008 0.00021 0.00013 3.13645 D77 -3.12138 -0.00000 -0.00013 0.00004 -0.00009 -3.12147 D78 0.00643 0.00000 -0.00008 0.00006 -0.00002 0.00641 D79 -3.01974 -0.00000 -0.00076 -0.00028 -0.00105 -3.02079 D80 0.12057 -0.00000 -0.00073 -0.00028 -0.00101 0.11956 D81 0.13641 -0.00001 -0.00081 -0.00030 -0.00112 0.13529 D82 -3.00647 -0.00000 -0.00078 -0.00030 -0.00108 -3.00755 D83 -3.13975 0.00000 0.00003 -0.00003 -0.00000 -3.13975 D84 0.01128 -0.00000 -0.00003 -0.00005 -0.00008 0.01120 D85 0.00312 -0.00000 -0.00000 -0.00003 -0.00004 0.00308 D86 -3.12904 -0.00000 -0.00006 -0.00006 -0.00012 -3.12916 D87 3.13884 -0.00000 -0.00000 0.00001 0.00000 3.13885 D88 -0.00071 -0.00000 -0.00002 0.00002 0.00000 -0.00070 D89 -0.00399 0.00000 0.00003 0.00001 0.00004 -0.00396 D90 3.13964 0.00000 0.00001 0.00003 0.00004 3.13968 D91 -0.00039 0.00000 -0.00001 0.00004 0.00002 -0.00037 D92 -3.13903 -0.00000 -0.00003 0.00001 -0.00002 -3.13905 D93 3.13197 0.00000 0.00004 0.00006 0.00010 3.13207 D94 -0.00667 0.00000 0.00003 0.00004 0.00006 -0.00661 D95 -0.00152 -0.00000 0.00001 -0.00002 -0.00001 -0.00153 D96 3.14116 -0.00000 -0.00000 -0.00005 -0.00006 3.14110 D97 3.13713 -0.00000 0.00002 0.00000 0.00003 3.13716 D98 -0.00337 -0.00000 0.00001 -0.00003 -0.00002 -0.00339 D99 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D100 -3.14119 0.00000 0.00001 -0.00001 0.00000 -3.14119 D101 3.14116 0.00000 0.00002 0.00003 0.00006 3.14122 D102 -0.00069 0.00000 0.00002 0.00003 0.00005 -0.00064 D103 0.00213 -0.00000 -0.00003 0.00000 -0.00003 0.00211 D104 -3.14152 -0.00000 -0.00001 -0.00001 -0.00003 -3.14155 D105 -3.13920 0.00000 -0.00003 0.00001 -0.00002 -3.13922 D106 0.00033 0.00000 -0.00001 -0.00000 -0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010445 0.001800 NO RMS Displacement 0.002313 0.001200 NO Predicted change in Energy=-1.442810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104303 5.329575 7.713665 2 9 0 -0.397494 7.451751 1.446279 3 9 0 2.947086 10.186355 4.790754 4 8 0 2.694450 5.918858 5.020084 5 1 0 1.755853 5.730399 4.898655 6 7 0 5.285881 6.050964 1.646175 7 7 0 4.957601 8.117009 2.507136 8 7 0 4.778691 7.166251 3.465856 9 7 0 1.875849 7.714006 8.751658 10 7 0 -0.042134 9.161635 15.981552 11 6 0 5.257373 7.398942 1.440569 12 6 0 4.978446 5.942779 2.925566 13 6 0 4.413169 7.528657 4.820495 14 6 0 2.896751 7.322386 5.119165 15 6 0 1.995262 8.116699 4.100757 16 6 0 1.164230 7.426309 3.209229 17 6 0 0.403158 8.145198 2.300894 18 6 0 0.384947 9.539995 2.281663 19 6 0 1.236141 10.199681 3.143552 20 6 0 2.029835 9.509801 4.009612 21 6 0 2.550616 7.830823 6.468297 22 6 0 2.177529 7.112463 7.589455 23 6 0 1.675974 5.495031 9.347830 24 6 0 1.605804 6.841442 9.734690 25 6 0 1.253895 7.323100 11.084279 26 6 0 1.107301 6.438765 12.163742 27 6 0 0.773990 6.907707 13.425765 28 6 0 0.580407 8.281381 13.631203 29 6 0 0.726758 9.174480 12.559238 30 6 0 1.061164 8.696231 11.301538 31 6 0 0.236068 8.768765 14.930782 32 1 0 5.467984 7.858917 0.487256 33 1 0 4.889819 5.030409 3.493058 34 1 0 1.131082 6.346624 3.159455 35 1 0 -0.329058 10.052582 1.643067 36 1 0 2.580724 8.904559 6.607484 37 1 0 1.485545 4.620338 9.950281 38 1 0 1.260421 5.375145 12.031881 39 1 0 0.665400 6.217981 14.252976 40 1 0 0.577786 10.235099 12.717390 41 1 0 1.174595 9.382954 10.473494 42 1 0 4.687512 8.569403 4.966702 43 1 0 4.974289 6.904550 5.517817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074089 0.000000 3 F 5.730795 5.463496 0.000000 4 O 2.819735 4.968094 4.281116 0.000000 5 H 2.864675 4.418014 4.613700 0.965001 0.000000 6 N 6.888924 5.856869 5.697351 4.256316 4.810664 7 N 6.558890 5.499548 3.679575 4.033439 4.654725 8 N 5.345055 5.563550 3.772421 2.883691 3.640348 9 N 2.610581 7.655417 4.790492 4.221055 4.335289 10 N 9.362149 14.639814 11.628390 11.754075 11.740390 11 C 7.319554 5.655117 4.932630 4.644583 5.196445 12 C 5.618061 5.776332 5.060957 3.099067 3.784613 13 C 4.305492 5.876539 3.035399 2.363321 3.209544 14 C 3.366111 4.935471 2.883176 1.421491 1.970964 15 C 4.564324 3.635064 2.380240 2.482847 2.527526 16 C 5.056676 2.355339 3.646594 2.809479 2.465824 17 C 6.334013 1.360984 4.103327 4.195307 3.795972 18 C 7.084523 2.381353 3.643882 5.093661 4.820897 19 C 6.734803 3.619477 2.375033 4.896272 4.829593 20 C 5.585681 4.086339 1.381759 3.789147 3.892216 21 C 2.829555 5.835727 2.918882 2.402837 2.739929 22 C 1.788709 6.669668 4.227737 2.879856 3.054230 23 C 1.697450 8.400150 6.662672 4.466129 4.456113 24 C 2.572700 8.548885 6.118005 4.925832 4.964290 25 C 4.007290 9.779298 7.118539 6.389175 6.407075 26 C 4.693346 10.869892 8.472909 7.336293 7.328294 27 C 6.073575 12.048918 9.488693 8.678794 8.663817 28 C 6.786212 12.252222 9.347922 9.176169 9.173145 29 C 6.337231 11.301752 8.142672 8.444509 8.461990 30 C 5.029448 10.040047 6.940280 7.059610 7.090534 31 C 8.210061 13.563471 10.591476 10.601300 10.591742 32 H 8.362590 5.957293 5.503816 5.657106 6.145807 33 H 5.065780 6.165053 5.660567 2.817942 3.505343 34 H 4.766799 2.548101 4.550004 2.467598 1.948047 35 H 8.067230 2.609163 4.545211 6.134616 5.798877 36 H 3.772416 6.133389 2.253382 3.383369 3.698081 37 H 2.426588 9.158644 7.728995 5.239699 5.179211 38 H 4.400136 10.914025 8.855874 7.177559 7.159230 39 H 6.754428 12.909818 10.511315 9.457950 9.430278 40 H 7.171589 11.650585 8.273302 9.075171 9.100154 41 H 4.991081 9.364380 6.006723 6.636988 6.690131 42 H 4.971444 6.284887 2.382137 3.316705 4.081568 43 H 3.941969 6.762611 3.925357 2.533179 3.481426 6 7 8 9 10 6 N 0.000000 7 N 2.262204 0.000000 8 N 2.193706 1.362018 0.000000 9 N 8.054931 6.975217 6.055264 0.000000 10 N 15.606635 14.410013 13.559667 7.618771 0.000000 11 C 1.363867 1.320246 2.094056 8.061388 15.576651 12 C 1.320251 2.214225 1.352294 6.834229 14.353607 13 C 3.608533 2.448304 1.449134 4.682562 12.127883 14 C 4.402967 3.420705 2.509881 3.793496 11.402252 15 C 4.595695 3.363790 3.008975 4.669828 12.099428 16 C 4.617653 3.919140 3.632879 5.595327 12.946000 17 C 5.353079 4.559197 4.632576 6.630769 13.725591 18 C 6.049490 4.794255 5.132441 6.886063 13.711766 19 C 5.987853 4.311822 4.674958 6.167549 12.943175 20 C 5.305773 3.573390 3.652958 5.073025 12.154901 21 C 5.822580 4.643950 3.797450 2.383840 9.949645 22 C 6.790524 5.879446 4.875757 1.342974 8.919266 23 C 8.523848 8.027387 6.856927 2.306344 7.771882 24 C 8.921429 8.068404 7.033562 1.341882 6.864567 25 C 10.341811 9.376306 8.395782 2.445559 5.389173 26 C 11.323874 10.530496 9.468978 3.722798 4.828136 27 C 12.643176 11.755061 10.737982 4.869445 3.504041 28 C 13.067408 11.955405 11.054564 5.080359 2.585836 29 C 12.232617 10.957328 10.155823 4.236870 3.507648 30 C 10.866081 9.636349 8.806745 2.851380 4.830776 31 C 14.469549 13.306563 12.435755 6.479427 1.155795 32 H 2.155214 2.099290 3.134800 9.012478 16.496414 33 H 2.146945 3.240947 2.138905 6.628618 14.048262 34 H 4.431679 4.266383 3.751096 5.804924 13.179791 35 H 6.894962 5.695772 6.143498 7.801449 14.369004 36 H 6.330518 4.804438 4.209821 2.551812 9.737486 37 H 9.243777 8.926493 7.705469 3.340631 7.702819 38 H 11.159029 10.578644 9.432023 4.075400 5.624417 39 H 13.427888 12.648875 11.583624 5.828189 3.486213 40 H 12.737541 11.310100 10.613968 4.875235 3.491616 41 H 10.292055 8.909355 8.185980 2.498372 5.645185 42 H 4.210283 2.515367 2.056620 4.791976 12.001967 43 H 3.976847 3.245695 2.077809 4.551184 11.821535 11 12 13 14 15 11 C 0.000000 12 C 2.098434 0.000000 13 C 3.486173 2.534817 0.000000 14 C 4.371552 3.323950 1.559254 0.000000 15 C 4.270029 3.873808 2.590384 1.575046 0.000000 16 C 4.459005 4.102386 3.627981 2.580752 1.400740 17 C 4.986027 5.116066 4.775845 3.851971 2.403147 18 C 5.388143 5.869821 5.168918 4.390713 2.815668 19 C 5.187928 5.672175 4.476607 3.865164 2.414813 20 C 4.633866 4.753221 3.203551 2.601429 1.396508 21 C 5.726352 4.691483 2.505127 1.482726 2.448548 22 C 6.883046 5.564635 3.583078 2.581411 3.634931 23 C 8.886849 7.235487 5.667860 4.765620 5.874254 24 C 9.079494 7.651567 5.701129 4.816734 5.789573 25 C 10.441970 9.074258 7.018423 6.187210 7.067461 26 C 11.538261 10.028741 8.126494 7.321815 8.283457 27 C 12.805739 11.351771 9.363753 8.583570 9.482032 28 C 13.086798 11.807729 9.637699 8.873552 9.636303 29 C 12.136878 11.014916 8.728489 7.968301 8.618231 30 C 10.794899 9.647979 7.389390 6.593828 7.284205 31 C 14.459453 13.213688 11.009267 10.268353 10.991333 32 H 1.079231 3.139520 4.471986 5.324817 5.018331 33 H 3.155591 1.078110 2.868889 3.445244 4.274687 34 H 4.592191 3.875565 3.863721 2.812501 2.183121 35 H 6.187975 6.834097 6.241391 5.472026 3.897479 36 H 6.010686 5.298842 2.905906 2.195048 2.692057 37 H 9.714037 7.955867 6.583616 5.712464 6.833833 38 H 11.499881 9.852456 8.159750 7.365797 8.423706 39 H 13.661576 12.123874 10.234029 9.467056 10.413511 40 H 12.534314 11.561559 9.186727 8.461355 8.985723 41 H 10.109358 9.125530 6.773713 5.990042 6.548945 42 H 3.758768 3.339166 1.086183 2.187491 2.864090 43 H 4.116857 2.764921 1.091158 2.156311 3.514537 16 17 18 19 20 16 C 0.000000 17 C 1.386040 0.000000 18 C 2.436253 1.395048 0.000000 19 C 2.775081 2.371673 1.379336 0.000000 20 C 2.393913 2.725424 2.385870 1.362331 0.000000 21 C 3.564719 4.698687 5.013910 4.288737 3.022467 22 C 4.506845 5.673079 6.105647 5.493922 4.310953 23 C 6.455551 7.635625 8.243737 7.798734 6.688809 24 C 6.566483 7.642478 8.019994 7.406587 6.330597 25 C 7.876236 8.862701 9.118978 8.445720 7.445445 26 C 9.008983 10.034117 10.382433 9.773685 8.761972 27 C 10.237130 11.199628 11.457369 10.806229 9.849465 28 C 10.473277 11.332514 11.420788 10.681793 9.807388 29 C 9.522088 10.314930 10.289752 9.485023 8.654857 30 C 8.191995 9.041472 9.084457 8.297212 7.400838 31 C 11.834630 12.646377 12.673484 11.915808 11.092280 32 H 5.110634 5.387365 5.646519 5.517569 5.191655 33 H 4.438571 5.590465 6.488275 6.339786 5.339597 34 H 1.081339 2.121761 3.394827 3.854521 3.396499 35 H 3.402952 2.146390 1.086441 2.173233 3.385192 36 H 3.967343 4.885196 4.892642 3.934981 2.723735 37 H 7.308795 8.491721 9.177257 8.804705 7.713276 38 H 9.058460 10.153827 10.638571 10.113314 9.057823 39 H 11.120847 12.109303 12.426857 11.815202 10.845472 40 H 9.931684 10.625516 10.460630 9.596514 8.857759 41 H 7.523172 8.301720 8.231301 7.375560 6.521449 42 H 4.099864 5.063810 5.163676 4.230088 2.977183 43 H 4.485350 5.725648 6.203251 5.519853 4.210918 21 22 23 24 25 21 C 0.000000 22 C 1.382835 0.000000 23 C 3.809545 2.441214 0.000000 24 C 3.541309 2.236594 1.402642 0.000000 25 C 4.821469 3.620947 2.556411 1.475542 0.000000 26 C 6.038135 4.745877 3.023802 2.512160 1.403131 27 C 7.239814 6.006193 4.408943 3.784222 2.425988 28 C 7.442577 6.357663 5.226021 4.278747 2.803339 29 C 6.498572 5.572736 4.975188 3.767474 2.425074 30 C 5.131044 4.187380 3.800348 2.488351 1.403509 31 C 8.823294 7.772238 6.630235 5.708776 4.233380 32 H 6.654673 7.862921 9.923561 10.073069 11.416766 33 H 4.708104 5.335910 6.695001 7.281659 8.723704 34 H 3.894401 4.615892 6.270415 6.610894 7.985701 35 H 6.042481 7.091319 9.173592 8.917930 9.954511 36 H 1.083137 2.082892 4.466872 3.871219 4.929826 37 H 4.854462 3.501860 1.079026 2.234780 2.940159 38 H 6.216785 4.857417 2.718673 2.747071 2.166222 39 H 8.170467 6.891236 5.060076 4.657035 3.407089 40 H 6.980241 6.213353 5.918462 4.633598 3.406452 41 H 4.510449 3.805087 4.078534 2.681614 2.149964 42 H 2.714150 3.911716 6.141287 5.934347 7.125149 43 H 2.763256 3.486658 5.247345 5.397471 6.708354 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413772 1.402376 0.000000 29 C 2.790227 2.427212 1.402909 0.000000 30 C 2.416956 2.791707 2.414657 1.386492 0.000000 31 C 3.720815 2.453156 1.430041 2.455524 3.722561 32 H 12.544828 13.796499 14.029620 13.036207 11.707683 33 H 9.564082 10.914347 11.485723 10.802779 9.437649 34 H 9.004789 10.287830 10.663209 9.824264 8.474612 35 H 11.216389 12.244955 12.152353 11.002209 9.851825 36 H 6.254847 7.330802 7.329546 6.239666 4.938280 37 H 2.889490 4.221061 5.269886 5.303077 4.314962 38 H 1.082645 2.127974 3.386216 3.872705 3.406276 39 H 2.146840 1.082493 2.156720 3.407843 3.874189 40 H 3.872863 3.407614 2.156867 1.082644 2.146254 41 H 3.395543 3.873401 3.396711 2.143443 1.081717 42 H 8.315943 9.467451 9.592958 8.584888 7.300454 43 H 7.703172 8.954226 9.328928 8.530868 7.209306 31 32 33 34 35 31 C 0.000000 32 H 15.388834 0.000000 33 H 12.901715 4.167683 0.000000 34 H 12.051222 5.313792 3.996476 0.000000 35 H 13.361546 6.305059 7.475384 4.262108 0.000000 36 H 8.648303 6.847395 5.480931 4.531379 5.867727 37 H 6.601215 10.765549 7.311153 7.015769 10.090186 38 H 4.579256 12.535991 9.284550 8.926390 11.503578 39 H 2.673995 14.671487 11.620322 11.104036 13.217523 40 H 2.676940 13.384187 11.435503 10.333465 11.112889 41 H 4.596246 10.976376 9.026296 7.919366 8.982529 42 H 10.915035 4.602104 3.838884 4.566736 6.197769 43 H 10.701866 5.144035 2.760288 4.543500 7.283494 36 37 38 39 40 36 H 0.000000 37 H 5.543307 0.000000 38 H 6.604850 2.225640 0.000000 39 H 8.327047 4.662434 2.449018 0.000000 40 H 6.566053 6.325066 4.955307 4.301504 0.000000 41 H 4.141509 4.801348 4.300984 4.955887 2.473338 42 H 2.691291 7.119253 8.477321 10.389487 8.929589 43 H 3.304022 6.085696 7.652772 9.764267 9.069490 41 42 43 41 H 0.000000 42 H 6.582341 0.000000 43 H 6.718549 1.776993 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3075211 0.0579600 0.0548044 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0894595697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.chk" B after Tr= 0.001702 -0.001260 0.000960 Rot= 1.000000 0.000025 -0.000009 -0.000070 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 952 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3221 1101. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453652 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0033 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 0.000002521 0.000024622 -0.000004792 2 9 -0.000011697 0.000002759 -0.000009529 3 9 -0.000039787 -0.000031644 -0.000029586 4 8 0.000006543 0.000051481 -0.000018363 5 1 -0.000009868 -0.000013100 0.000004637 6 7 -0.000004712 0.000024522 -0.000014977 7 7 -0.000005646 -0.000026017 0.000008820 8 7 0.000015098 -0.000004695 -0.000002654 9 7 -0.000004415 0.000011362 0.000001166 10 7 -0.000003405 -0.000010933 -0.000011459 11 6 0.000009555 -0.000003171 -0.000024464 12 6 -0.000010506 0.000018530 0.000033156 13 6 -0.000002504 0.000011493 -0.000002304 14 6 0.000023630 -0.000044668 0.000066325 15 6 -0.000035796 0.000030392 -0.000040857 16 6 -0.000003949 -0.000017797 0.000001505 17 6 0.000011786 0.000035468 0.000014734 18 6 0.000014650 -0.000046752 0.000011282 19 6 -0.000029327 0.000027557 -0.000028158 20 6 0.000080182 0.000008797 0.000071310 21 6 0.000002992 0.000002312 -0.000031799 22 6 -0.000006067 -0.000033352 0.000010765 23 6 0.000008605 0.000007556 0.000000302 24 6 -0.000010273 -0.000013885 0.000008945 25 6 0.000004632 0.000010001 -0.000005584 26 6 -0.000004290 0.000015035 0.000004540 27 6 0.000002599 0.000010675 -0.000018206 28 6 -0.000003508 -0.000008416 -0.000009628 29 6 -0.000000449 -0.000016937 0.000010650 30 6 0.000006201 -0.000017233 -0.000003270 31 6 0.000009609 0.000020276 0.000025782 32 1 0.000002243 0.000002960 -0.000011606 33 1 0.000000189 -0.000010345 0.000000728 34 1 0.000001026 -0.000003840 -0.000001746 35 1 -0.000008170 0.000007067 -0.000007216 36 1 0.000003647 0.000001259 0.000001228 37 1 -0.000001119 -0.000008798 0.000004070 38 1 0.000002710 -0.000014154 -0.000004452 39 1 -0.000000922 -0.000006281 0.000010575 40 1 -0.000001405 0.000008642 0.000004893 41 1 0.000002432 0.000003296 -0.000006838 42 1 -0.000005102 0.000001167 -0.000007230 43 1 -0.000007936 -0.000005211 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080182 RMS 0.000019428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058813 RMS 0.000009219 Search for a local minimum. Step number 14 out of a maximum of 236 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= -9.31D-08 DEPred=-1.44D-07 R= 6.46D-01 Trust test= 6.46D-01 RLast= 6.86D-03 DXMaxT set to 8.92D-02 ITU= 0 0 0 1 1 0 -1 1 0 1 1 -1 -1 0 Eigenvalues --- 0.00147 0.00447 0.00855 0.01071 0.01086 Eigenvalues --- 0.01179 0.01461 0.01513 0.01601 0.01750 Eigenvalues --- 0.01758 0.01771 0.01975 0.02036 0.02051 Eigenvalues --- 0.02068 0.02114 0.02121 0.02151 0.02157 Eigenvalues --- 0.02158 0.02181 0.02186 0.02190 0.02192 Eigenvalues --- 0.02233 0.02251 0.02290 0.02309 0.02407 Eigenvalues --- 0.02457 0.02480 0.02520 0.03258 0.04468 Eigenvalues --- 0.04703 0.05347 0.05549 0.06603 0.07279 Eigenvalues --- 0.07525 0.08492 0.09523 0.12927 0.13556 Eigenvalues --- 0.15567 0.15866 0.15987 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16051 0.16087 Eigenvalues --- 0.16245 0.17159 0.20325 0.20930 0.22046 Eigenvalues --- 0.22116 0.22981 0.23309 0.23485 0.23667 Eigenvalues --- 0.23755 0.24053 0.24609 0.24939 0.24991 Eigenvalues --- 0.25013 0.25172 0.25283 0.25689 0.25783 Eigenvalues --- 0.26293 0.26572 0.26925 0.29380 0.33372 Eigenvalues --- 0.33857 0.34558 0.34620 0.35153 0.35214 Eigenvalues --- 0.35276 0.35526 0.35544 0.35625 0.35702 Eigenvalues --- 0.35754 0.35901 0.36068 0.36151 0.36827 Eigenvalues --- 0.39082 0.40791 0.41068 0.41417 0.41573 Eigenvalues --- 0.42210 0.43158 0.43995 0.44306 0.45273 Eigenvalues --- 0.45378 0.46092 0.46447 0.46646 0.47290 Eigenvalues --- 0.48142 0.48623 0.48999 0.51112 0.51832 Eigenvalues --- 0.52628 0.53241 0.54023 0.54357 0.55031 Eigenvalues --- 0.59846 0.66152 1.30773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.35165957D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87810 0.31678 -0.11516 -0.20301 0.17450 RFO-DIIS coefs: -0.01710 -0.03410 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034316 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38017 -0.00002 -0.00005 -0.00006 -0.00011 3.38006 R2 3.20772 0.00000 -0.00005 0.00003 -0.00001 3.20770 R3 2.57189 0.00001 0.00003 -0.00000 0.00003 2.57192 R4 2.61115 -0.00006 -0.00000 -0.00016 -0.00017 2.61098 R5 1.82359 0.00001 0.00000 0.00001 0.00002 1.82360 R6 2.68623 -0.00004 -0.00005 -0.00006 -0.00010 2.68613 R7 2.57733 -0.00001 0.00000 -0.00002 -0.00001 2.57732 R8 2.49491 0.00003 0.00002 0.00002 0.00004 2.49496 R9 2.57384 0.00000 -0.00001 -0.00001 -0.00002 2.57382 R10 2.49490 0.00001 0.00001 0.00001 0.00001 2.49492 R11 2.55547 -0.00002 -0.00002 -0.00002 -0.00004 2.55542 R12 2.73847 0.00001 0.00003 0.00001 0.00004 2.73850 R13 2.53785 0.00001 0.00002 -0.00001 0.00001 2.53786 R14 2.53579 0.00001 0.00000 0.00003 0.00003 2.53582 R15 2.18414 -0.00001 0.00000 -0.00001 -0.00001 2.18413 R16 2.03945 0.00001 0.00000 0.00002 0.00002 2.03947 R17 2.03733 0.00001 0.00000 0.00002 0.00002 2.03735 R18 2.94656 -0.00000 0.00002 0.00000 0.00002 2.94658 R19 2.05259 -0.00000 -0.00001 -0.00000 -0.00001 2.05258 R20 2.06199 -0.00000 -0.00000 -0.00000 -0.00001 2.06198 R21 2.97641 0.00003 -0.00001 0.00016 0.00015 2.97655 R22 2.80195 -0.00001 -0.00003 -0.00003 -0.00007 2.80188 R23 2.64701 0.00000 -0.00001 0.00001 0.00000 2.64702 R24 2.63902 -0.00001 -0.00002 0.00002 -0.00000 2.63902 R25 2.61924 0.00000 -0.00001 0.00000 -0.00001 2.61923 R26 2.04344 0.00000 0.00000 0.00001 0.00001 2.04344 R27 2.63626 -0.00003 -0.00002 -0.00004 -0.00006 2.63620 R28 2.60657 0.00000 0.00004 -0.00003 0.00000 2.60657 R29 2.05308 0.00001 0.00000 0.00003 0.00003 2.05311 R30 2.57443 0.00004 0.00003 0.00006 0.00009 2.57452 R31 2.61318 0.00002 0.00000 0.00005 0.00005 2.61323 R32 2.04683 0.00000 0.00000 0.00000 0.00001 2.04684 R33 2.65061 -0.00000 0.00002 -0.00003 -0.00001 2.65060 R34 2.03906 0.00001 0.00000 0.00002 0.00002 2.03909 R35 2.78837 -0.00001 -0.00000 -0.00002 -0.00002 2.78835 R36 2.65153 -0.00000 0.00000 -0.00000 -0.00000 2.65153 R37 2.65225 -0.00001 -0.00002 -0.00001 -0.00003 2.65222 R38 2.62101 -0.00000 0.00002 -0.00002 0.00000 2.62101 R39 2.04590 0.00001 -0.00001 0.00004 0.00003 2.04593 R40 2.65011 -0.00000 -0.00001 0.00000 -0.00001 2.65010 R41 2.04562 0.00001 -0.00000 0.00003 0.00003 2.04564 R42 2.65111 -0.00001 -0.00000 -0.00002 -0.00002 2.65109 R43 2.70239 0.00002 0.00001 0.00003 0.00004 2.70243 R44 2.62009 0.00001 0.00002 0.00001 0.00003 2.62012 R45 2.04590 0.00001 -0.00000 0.00003 0.00002 2.04592 R46 2.04415 0.00001 0.00001 0.00001 0.00002 2.04417 A1 1.55082 0.00001 0.00002 0.00001 0.00003 1.55085 A2 1.91773 0.00002 0.00002 0.00011 0.00013 1.91787 A3 1.79487 0.00001 -0.00002 0.00003 0.00001 1.79489 A4 1.79139 0.00002 -0.00000 0.00003 0.00003 1.79142 A5 1.90807 -0.00001 0.00000 -0.00000 0.00000 1.90807 A6 2.11362 0.00001 0.00002 0.00000 0.00002 2.11365 A7 2.26140 -0.00000 -0.00003 -0.00000 -0.00003 2.26137 A8 1.96916 -0.00000 0.00001 -0.00002 -0.00001 1.96916 A9 2.00481 -0.00002 0.00001 -0.00004 -0.00004 2.00477 A10 2.15355 0.00001 -0.00001 0.00001 -0.00000 2.15355 A11 2.12481 0.00001 0.00001 0.00004 0.00004 2.12485 A12 1.92563 -0.00000 0.00001 -0.00002 -0.00001 1.92562 A13 2.21252 -0.00000 0.00000 -0.00003 -0.00003 2.21249 A14 2.14504 0.00001 -0.00001 0.00005 0.00003 2.14508 A15 1.97282 0.00001 -0.00002 0.00002 0.00001 1.97282 A16 1.87732 -0.00000 -0.00001 0.00001 -0.00000 1.87731 A17 1.90143 -0.00000 -0.00000 -0.00003 -0.00004 1.90140 A18 1.92475 -0.00000 0.00000 -0.00001 -0.00001 1.92474 A19 1.87763 -0.00001 0.00000 -0.00004 -0.00004 1.87759 A20 1.90936 0.00001 0.00003 0.00006 0.00009 1.90945 A21 1.82934 -0.00000 0.00002 -0.00002 0.00000 1.82934 A22 1.95133 -0.00000 -0.00003 -0.00001 -0.00004 1.95128 A23 1.94849 0.00000 -0.00000 0.00011 0.00011 1.94860 A24 1.94558 -0.00001 0.00001 -0.00010 -0.00009 1.94548 A25 1.93474 0.00001 0.00002 0.00004 0.00006 1.93479 A26 1.85645 -0.00000 -0.00001 -0.00002 -0.00003 1.85642 A27 2.09733 0.00001 0.00002 0.00000 0.00002 2.09735 A28 2.13071 -0.00003 -0.00003 -0.00009 -0.00012 2.13059 A29 2.05423 0.00002 0.00001 0.00009 0.00010 2.05433 A30 2.07972 -0.00002 -0.00002 -0.00006 -0.00007 2.07965 A31 2.14076 0.00001 0.00000 0.00003 0.00003 2.14080 A32 2.06108 0.00001 0.00002 0.00002 0.00004 2.06112 A33 2.06040 0.00001 -0.00001 0.00004 0.00003 2.06043 A34 2.08644 -0.00002 0.00000 -0.00005 -0.00005 2.08639 A35 2.13503 0.00001 0.00000 0.00001 0.00002 2.13505 A36 2.05049 0.00002 0.00004 0.00003 0.00008 2.05057 A37 2.08105 -0.00001 -0.00004 -0.00001 -0.00005 2.08100 A38 2.14981 -0.00001 -0.00001 -0.00002 -0.00003 2.14978 A39 2.11130 -0.00001 -0.00008 0.00002 -0.00006 2.11124 A40 2.05780 0.00000 -0.00004 0.00006 0.00002 2.05782 A41 2.09230 0.00001 0.00000 0.00003 0.00004 2.09234 A42 2.13203 -0.00001 0.00004 -0.00010 -0.00006 2.13197 A43 2.24281 0.00000 -0.00001 0.00007 0.00007 2.24288 A44 2.03797 -0.00000 -0.00001 -0.00002 -0.00003 2.03794 A45 2.00236 -0.00000 0.00002 -0.00006 -0.00004 2.00232 A46 1.95754 0.00000 -0.00001 0.00002 0.00001 1.95754 A47 2.19585 -0.00000 -0.00002 0.00003 0.00001 2.19586 A48 2.12887 0.00000 0.00003 -0.00005 -0.00001 2.12886 A49 1.95165 -0.00000 0.00000 -0.00002 -0.00001 1.95164 A50 2.09790 0.00000 -0.00001 -0.00000 -0.00001 2.09788 A51 2.23358 0.00000 0.00001 0.00002 0.00003 2.23361 A52 1.99552 -0.00000 -0.00002 0.00001 -0.00001 1.99550 A53 2.10108 -0.00001 0.00000 -0.00004 -0.00004 2.10104 A54 2.18650 0.00001 0.00002 0.00003 0.00005 2.18656 A55 2.12097 0.00000 0.00001 -0.00002 -0.00000 2.12097 A56 2.08713 -0.00000 -0.00002 0.00002 0.00000 2.08713 A57 2.07508 -0.00000 0.00000 -0.00000 0.00000 2.07508 A58 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A59 2.10680 -0.00000 -0.00000 -0.00001 -0.00002 2.10679 A60 2.06800 0.00000 0.00000 0.00001 0.00002 2.06802 A61 2.09169 0.00000 -0.00000 0.00001 0.00001 2.09169 A62 2.09903 0.00000 0.00001 0.00000 0.00001 2.09904 A63 2.09247 -0.00000 -0.00001 -0.00001 -0.00002 2.09245 A64 2.09121 -0.00001 0.00000 -0.00001 -0.00001 2.09120 A65 2.09464 0.00001 0.00000 0.00001 0.00001 2.09465 A66 2.09734 -0.00000 -0.00001 0.00000 -0.00000 2.09733 A67 2.09289 0.00000 -0.00000 0.00001 0.00001 2.09290 A68 2.09172 -0.00000 -0.00001 -0.00001 -0.00002 2.09170 A69 2.09857 0.00000 0.00001 0.00001 0.00002 2.09859 A70 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A71 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A72 2.09520 0.00000 0.00000 0.00001 0.00001 2.09521 A73 3.14062 -0.00001 -0.00013 0.00005 -0.00008 3.14053 A74 3.14168 -0.00001 -0.00033 0.00003 -0.00030 3.14138 D1 -0.00623 -0.00000 0.00009 -0.00013 -0.00003 -0.00626 D2 3.08953 -0.00000 0.00018 -0.00021 -0.00002 3.08950 D3 -0.00120 0.00000 -0.00008 0.00013 0.00005 -0.00115 D4 3.12985 0.00000 -0.00004 0.00006 0.00002 3.12988 D5 -2.81367 0.00000 0.00004 -0.00010 -0.00006 -2.81373 D6 -0.70348 -0.00001 0.00004 -0.00024 -0.00020 -0.70368 D7 1.37392 -0.00001 0.00001 -0.00020 -0.00019 1.37373 D8 0.00312 -0.00000 0.00001 -0.00009 -0.00008 0.00304 D9 3.13756 -0.00000 0.00001 -0.00003 -0.00002 3.13754 D10 -0.00336 0.00000 -0.00002 0.00007 0.00005 -0.00330 D11 3.13836 0.00000 -0.00001 0.00001 0.00000 3.13837 D12 -0.00066 -0.00000 -0.00001 -0.00002 -0.00003 -0.00069 D13 -3.12911 0.00000 0.00002 0.00009 0.00011 -3.12900 D14 -0.00155 0.00000 -0.00000 0.00007 0.00007 -0.00148 D15 -3.13612 0.00000 0.00000 0.00001 0.00001 -3.13611 D16 0.00268 -0.00000 0.00002 -0.00003 -0.00001 0.00267 D17 -3.13904 0.00000 0.00001 0.00003 0.00003 -3.13900 D18 3.12967 -0.00000 -0.00001 -0.00016 -0.00017 3.12950 D19 -0.01204 -0.00000 -0.00002 -0.00010 -0.00012 -0.01216 D20 1.76595 0.00000 -0.00006 -0.00001 -0.00007 1.76588 D21 -0.36300 0.00000 -0.00004 -0.00002 -0.00007 -0.36306 D22 -2.43098 -0.00000 -0.00007 -0.00008 -0.00015 -2.43112 D23 -1.35955 0.00000 -0.00003 0.00013 0.00010 -1.35946 D24 2.79469 0.00000 -0.00001 0.00012 0.00010 2.79479 D25 0.72671 -0.00000 -0.00004 0.00006 0.00002 0.72673 D26 0.01231 0.00000 -0.00008 0.00008 0.00000 0.01231 D27 -3.08547 0.00000 -0.00016 0.00016 -0.00001 -3.08547 D28 -0.01354 0.00000 0.00002 0.00002 0.00004 -0.01351 D29 3.14103 -0.00000 0.00002 -0.00007 -0.00004 3.14098 D30 1.13418 -0.00001 -0.00028 -0.00014 -0.00042 1.13377 D31 -0.97980 -0.00000 -0.00026 -0.00005 -0.00031 -0.98012 D32 -3.04427 -0.00000 -0.00026 0.00001 -0.00025 -3.04453 D33 -3.04690 -0.00001 -0.00031 -0.00011 -0.00042 -3.04732 D34 1.12230 -0.00000 -0.00028 -0.00003 -0.00032 1.12199 D35 -0.94217 0.00000 -0.00029 0.00003 -0.00026 -0.94243 D36 -0.96572 -0.00001 -0.00027 -0.00008 -0.00035 -0.96607 D37 -3.07971 0.00000 -0.00025 0.00000 -0.00024 -3.07995 D38 1.13901 0.00000 -0.00025 0.00007 -0.00018 1.13882 D39 -0.03918 0.00000 -0.00003 0.00015 0.00012 -0.03905 D40 -3.13365 0.00000 0.00007 0.00013 0.00020 -3.13346 D41 2.00205 -0.00000 -0.00001 0.00005 0.00004 2.00208 D42 -1.09243 -0.00000 0.00008 0.00003 0.00011 -1.09232 D43 -2.17028 0.00000 0.00001 0.00003 0.00004 -2.17024 D44 1.01843 0.00000 0.00010 0.00001 0.00011 1.01854 D45 0.09117 0.00000 -0.00013 0.00005 -0.00008 0.09109 D46 -3.03984 0.00000 -0.00012 0.00004 -0.00009 -3.03992 D47 -1.94131 -0.00000 -0.00017 -0.00002 -0.00019 -1.94150 D48 1.21087 -0.00000 -0.00016 -0.00003 -0.00019 1.21067 D49 2.22407 0.00000 -0.00018 0.00009 -0.00009 2.22398 D50 -0.90694 0.00000 -0.00017 0.00008 -0.00009 -0.90703 D51 -3.11551 0.00000 0.00007 0.00003 0.00010 -3.11541 D52 -0.03633 0.00000 0.00015 -0.00005 0.00010 -0.03623 D53 -0.01900 0.00000 -0.00002 0.00004 0.00002 -0.01898 D54 3.06017 -0.00000 0.00006 -0.00003 0.00002 3.06020 D55 0.06731 -0.00000 -0.00004 -0.00007 -0.00010 0.06721 D56 -3.12386 -0.00000 -0.00004 -0.00006 -0.00010 -3.12396 D57 -3.02828 -0.00000 0.00005 -0.00008 -0.00003 -3.02831 D58 0.06374 -0.00000 0.00004 -0.00007 -0.00003 0.06371 D59 -3.14027 0.00000 0.00005 -0.00006 -0.00001 -3.14028 D60 -0.05405 0.00000 -0.00002 0.00003 0.00001 -0.05404 D61 0.06089 0.00000 -0.00003 0.00001 -0.00001 0.06087 D62 -3.13608 0.00000 -0.00009 0.00011 0.00001 -3.13607 D63 -3.11552 -0.00000 -0.00003 0.00001 -0.00002 -3.11553 D64 0.08909 -0.00000 -0.00001 0.00003 0.00002 0.08911 D65 0.08225 -0.00000 0.00004 -0.00009 -0.00004 0.08220 D66 -2.99633 -0.00000 0.00006 -0.00007 -0.00001 -2.99634 D67 -0.03709 0.00000 -0.00002 0.00006 0.00004 -0.03705 D68 3.03880 0.00000 -0.00004 0.00005 0.00001 3.03881 D69 3.05559 0.00000 -0.00003 0.00003 -0.00001 3.05558 D70 -0.03548 -0.00000 -0.00002 0.00002 -0.00001 -0.03548 D71 0.06331 0.00000 -0.00005 0.00018 0.00013 0.06344 D72 -3.12833 0.00000 0.00004 0.00009 0.00014 -3.12819 D73 -3.08868 0.00000 -0.00006 0.00019 0.00013 -3.08855 D74 0.00286 0.00000 0.00004 0.00010 0.00014 0.00300 D75 0.00857 -0.00000 0.00006 -0.00012 -0.00006 0.00851 D76 3.13645 -0.00000 0.00005 -0.00003 0.00002 3.13647 D77 -3.12147 -0.00000 0.00001 -0.00004 -0.00003 -3.12150 D78 0.00641 0.00000 0.00000 0.00005 0.00005 0.00646 D79 -3.02079 -0.00000 -0.00006 -0.00035 -0.00041 -3.02120 D80 0.11956 -0.00000 -0.00007 -0.00031 -0.00038 0.11918 D81 0.13529 -0.00000 -0.00005 -0.00045 -0.00050 0.13479 D82 -3.00755 -0.00000 -0.00006 -0.00041 -0.00048 -3.00802 D83 -3.13975 0.00000 -0.00002 0.00002 0.00001 -3.13974 D84 0.01120 0.00000 -0.00003 0.00001 -0.00002 0.01118 D85 0.00308 0.00000 0.00000 -0.00002 -0.00001 0.00307 D86 -3.12916 -0.00000 -0.00001 -0.00003 -0.00004 -3.12920 D87 3.13885 -0.00000 0.00001 -0.00001 -0.00001 3.13884 D88 -0.00070 -0.00000 0.00002 -0.00003 -0.00001 -0.00072 D89 -0.00396 0.00000 -0.00001 0.00002 0.00002 -0.00394 D90 3.13968 -0.00000 0.00001 0.00000 0.00001 3.13969 D91 -0.00037 -0.00000 -0.00000 0.00001 0.00000 -0.00036 D92 -3.13905 0.00000 0.00000 -0.00000 0.00000 -3.13905 D93 3.13207 0.00000 0.00001 0.00002 0.00003 3.13210 D94 -0.00661 0.00000 0.00001 0.00001 0.00003 -0.00658 D95 -0.00153 0.00000 0.00001 -0.00000 0.00001 -0.00152 D96 3.14110 0.00000 0.00002 -0.00001 0.00001 3.14112 D97 3.13716 0.00000 0.00000 0.00000 0.00001 3.13717 D98 -0.00339 0.00000 0.00002 -0.00000 0.00001 -0.00338 D99 0.00067 -0.00000 -0.00002 0.00001 -0.00001 0.00066 D100 -3.14119 -0.00000 -0.00000 -0.00000 -0.00001 -3.14120 D101 3.14122 -0.00000 -0.00003 0.00002 -0.00001 3.14120 D102 -0.00064 -0.00000 -0.00001 0.00000 -0.00001 -0.00065 D103 0.00211 0.00000 0.00001 -0.00002 -0.00000 0.00210 D104 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D105 -3.13922 -0.00000 -0.00000 -0.00001 -0.00001 -3.13922 D106 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-4.525788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7887 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6975 -DE/DX = 0.0 ! ! R3 R(2,17) 1.361 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3818 -DE/DX = -0.0001 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4215 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3639 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3203 -DE/DX = 0.0 ! ! R9 R(7,8) 1.362 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3523 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4491 -DE/DX = 0.0 ! ! R13 R(9,22) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3419 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1558 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5593 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0862 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0912 -DE/DX = 0.0 ! ! R21 R(14,15) 1.575 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4827 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.386 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0864 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3623 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3828 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0831 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4035 -DE/DX = 0.0 ! ! R38 R(26,27) 1.387 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0826 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0825 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4029 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3865 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0826 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8555 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.8781 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8387 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6391 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3245 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.1016 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5687 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8248 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.867 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3893 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7424 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3303 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7678 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9019 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0341 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5624 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.944 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2799 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5802 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3983 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8134 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8028 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.64 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.4733 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8522 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3668 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1682 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0806 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.6986 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1593 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.6567 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.0909 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.0522 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.544 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.3285 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4844 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2355 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1748 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.9686 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.903 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.88 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1562 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.5038 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7672 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7265 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.1586 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8128 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9753 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8214 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2007 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9747 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3348 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3831 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2775 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5228 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5838 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8934 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7991 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7109 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4879 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8448 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2655 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8896 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8176 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0139 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1685 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9139 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8467 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2394 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7309 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.223 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.046 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.944 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0049 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3569 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0169 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0689 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3273 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.2115 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.3065 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.72 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1785 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7691 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1924 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8151 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0379 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.2849 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0887 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6867 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1536 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.8536 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.3171 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.69 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.1814 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.7981 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.2847 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.8967 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.1238 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.6372 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7052 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7843 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7761 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9675 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.984 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.1385 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.424 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5742 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3032 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.9822 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3318 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4543 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2602 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2448 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5452 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7089 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5916 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.3477 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3518 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.2238 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.17 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2287 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3776 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.43 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.9638 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.5055 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0816 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0888 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.335 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8566 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9838 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5075 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.6522 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9242 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0969 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4885 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6842 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.506 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.1045 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7125 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.677 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1252 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1105 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.0723 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0327 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6275 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.24 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.9684 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.1641 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.491 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7052 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8471 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3672 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.0785 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.8503 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.7515 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.3198 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8942 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6418 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1765 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2875 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8427 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0403 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2266 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8904 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.021 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8543 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4547 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3786 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0879 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9718 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7461 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1942 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0383 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.977 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9785 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0368 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1207 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9973 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8639 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104303 5.329575 7.713665 2 9 0 -0.397494 7.451751 1.446279 3 9 0 2.947086 10.186355 4.790754 4 8 0 2.694450 5.918858 5.020084 5 1 0 1.755853 5.730399 4.898655 6 7 0 5.285881 6.050964 1.646175 7 7 0 4.957601 8.117009 2.507136 8 7 0 4.778691 7.166251 3.465856 9 7 0 1.875849 7.714006 8.751658 10 7 0 -0.042134 9.161635 15.981552 11 6 0 5.257373 7.398942 1.440569 12 6 0 4.978446 5.942779 2.925566 13 6 0 4.413169 7.528657 4.820495 14 6 0 2.896751 7.322386 5.119165 15 6 0 1.995262 8.116699 4.100757 16 6 0 1.164230 7.426309 3.209229 17 6 0 0.403158 8.145198 2.300894 18 6 0 0.384947 9.539995 2.281663 19 6 0 1.236141 10.199681 3.143552 20 6 0 2.029835 9.509801 4.009612 21 6 0 2.550616 7.830823 6.468297 22 6 0 2.177529 7.112463 7.589455 23 6 0 1.675974 5.495031 9.347830 24 6 0 1.605804 6.841442 9.734690 25 6 0 1.253895 7.323100 11.084279 26 6 0 1.107301 6.438765 12.163742 27 6 0 0.773990 6.907707 13.425765 28 6 0 0.580407 8.281381 13.631203 29 6 0 0.726758 9.174480 12.559238 30 6 0 1.061164 8.696231 11.301538 31 6 0 0.236068 8.768765 14.930782 32 1 0 5.467984 7.858917 0.487256 33 1 0 4.889819 5.030409 3.493058 34 1 0 1.131082 6.346624 3.159455 35 1 0 -0.329058 10.052582 1.643067 36 1 0 2.580724 8.904559 6.607484 37 1 0 1.485545 4.620338 9.950281 38 1 0 1.260421 5.375145 12.031881 39 1 0 0.665400 6.217981 14.252976 40 1 0 0.577786 10.235099 12.717390 41 1 0 1.174595 9.382954 10.473494 42 1 0 4.687512 8.569403 4.966702 43 1 0 4.974289 6.904550 5.517817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074089 0.000000 3 F 5.730795 5.463496 0.000000 4 O 2.819735 4.968094 4.281116 0.000000 5 H 2.864675 4.418014 4.613700 0.965001 0.000000 6 N 6.888924 5.856869 5.697351 4.256316 4.810664 7 N 6.558890 5.499548 3.679575 4.033439 4.654725 8 N 5.345055 5.563550 3.772421 2.883691 3.640348 9 N 2.610581 7.655417 4.790492 4.221055 4.335289 10 N 9.362149 14.639814 11.628390 11.754075 11.740390 11 C 7.319554 5.655117 4.932630 4.644583 5.196445 12 C 5.618061 5.776332 5.060957 3.099067 3.784613 13 C 4.305492 5.876539 3.035399 2.363321 3.209544 14 C 3.366111 4.935471 2.883176 1.421491 1.970964 15 C 4.564324 3.635064 2.380240 2.482847 2.527526 16 C 5.056676 2.355339 3.646594 2.809479 2.465824 17 C 6.334013 1.360984 4.103327 4.195307 3.795972 18 C 7.084523 2.381353 3.643882 5.093661 4.820897 19 C 6.734803 3.619477 2.375033 4.896272 4.829593 20 C 5.585681 4.086339 1.381759 3.789147 3.892216 21 C 2.829555 5.835727 2.918882 2.402837 2.739929 22 C 1.788709 6.669668 4.227737 2.879856 3.054230 23 C 1.697450 8.400150 6.662672 4.466129 4.456113 24 C 2.572700 8.548885 6.118005 4.925832 4.964290 25 C 4.007290 9.779298 7.118539 6.389175 6.407075 26 C 4.693346 10.869892 8.472909 7.336293 7.328294 27 C 6.073575 12.048918 9.488693 8.678794 8.663817 28 C 6.786212 12.252222 9.347922 9.176169 9.173145 29 C 6.337231 11.301752 8.142672 8.444509 8.461990 30 C 5.029448 10.040047 6.940280 7.059610 7.090534 31 C 8.210061 13.563471 10.591476 10.601300 10.591742 32 H 8.362590 5.957293 5.503816 5.657106 6.145807 33 H 5.065780 6.165053 5.660567 2.817942 3.505343 34 H 4.766799 2.548101 4.550004 2.467598 1.948047 35 H 8.067230 2.609163 4.545211 6.134616 5.798877 36 H 3.772416 6.133389 2.253382 3.383369 3.698081 37 H 2.426588 9.158644 7.728995 5.239699 5.179211 38 H 4.400136 10.914025 8.855874 7.177559 7.159230 39 H 6.754428 12.909818 10.511315 9.457950 9.430278 40 H 7.171589 11.650585 8.273302 9.075171 9.100154 41 H 4.991081 9.364380 6.006723 6.636988 6.690131 42 H 4.971444 6.284887 2.382137 3.316705 4.081568 43 H 3.941969 6.762611 3.925357 2.533179 3.481426 6 7 8 9 10 6 N 0.000000 7 N 2.262204 0.000000 8 N 2.193706 1.362018 0.000000 9 N 8.054931 6.975217 6.055264 0.000000 10 N 15.606635 14.410013 13.559667 7.618771 0.000000 11 C 1.363867 1.320246 2.094056 8.061388 15.576651 12 C 1.320251 2.214225 1.352294 6.834229 14.353607 13 C 3.608533 2.448304 1.449134 4.682562 12.127883 14 C 4.402967 3.420705 2.509881 3.793496 11.402252 15 C 4.595695 3.363790 3.008975 4.669828 12.099428 16 C 4.617653 3.919140 3.632879 5.595327 12.946000 17 C 5.353079 4.559197 4.632576 6.630769 13.725591 18 C 6.049490 4.794255 5.132441 6.886063 13.711766 19 C 5.987853 4.311822 4.674958 6.167549 12.943175 20 C 5.305773 3.573390 3.652958 5.073025 12.154901 21 C 5.822580 4.643950 3.797450 2.383840 9.949645 22 C 6.790524 5.879446 4.875757 1.342974 8.919266 23 C 8.523848 8.027387 6.856927 2.306344 7.771882 24 C 8.921429 8.068404 7.033562 1.341882 6.864567 25 C 10.341811 9.376306 8.395782 2.445559 5.389173 26 C 11.323874 10.530496 9.468978 3.722798 4.828136 27 C 12.643176 11.755061 10.737982 4.869445 3.504041 28 C 13.067408 11.955405 11.054564 5.080359 2.585836 29 C 12.232617 10.957328 10.155823 4.236870 3.507648 30 C 10.866081 9.636349 8.806745 2.851380 4.830776 31 C 14.469549 13.306563 12.435755 6.479427 1.155795 32 H 2.155214 2.099290 3.134800 9.012478 16.496414 33 H 2.146945 3.240947 2.138905 6.628618 14.048262 34 H 4.431679 4.266383 3.751096 5.804924 13.179791 35 H 6.894962 5.695772 6.143498 7.801449 14.369004 36 H 6.330518 4.804438 4.209821 2.551812 9.737486 37 H 9.243777 8.926493 7.705469 3.340631 7.702819 38 H 11.159029 10.578644 9.432023 4.075400 5.624417 39 H 13.427888 12.648875 11.583624 5.828189 3.486213 40 H 12.737541 11.310100 10.613968 4.875235 3.491616 41 H 10.292055 8.909355 8.185980 2.498372 5.645185 42 H 4.210283 2.515367 2.056620 4.791976 12.001967 43 H 3.976847 3.245695 2.077809 4.551184 11.821535 11 12 13 14 15 11 C 0.000000 12 C 2.098434 0.000000 13 C 3.486173 2.534817 0.000000 14 C 4.371552 3.323950 1.559254 0.000000 15 C 4.270029 3.873808 2.590384 1.575046 0.000000 16 C 4.459005 4.102386 3.627981 2.580752 1.400740 17 C 4.986027 5.116066 4.775845 3.851971 2.403147 18 C 5.388143 5.869821 5.168918 4.390713 2.815668 19 C 5.187928 5.672175 4.476607 3.865164 2.414813 20 C 4.633866 4.753221 3.203551 2.601429 1.396508 21 C 5.726352 4.691483 2.505127 1.482726 2.448548 22 C 6.883046 5.564635 3.583078 2.581411 3.634931 23 C 8.886849 7.235487 5.667860 4.765620 5.874254 24 C 9.079494 7.651567 5.701129 4.816734 5.789573 25 C 10.441970 9.074258 7.018423 6.187210 7.067461 26 C 11.538261 10.028741 8.126494 7.321815 8.283457 27 C 12.805739 11.351771 9.363753 8.583570 9.482032 28 C 13.086798 11.807729 9.637699 8.873552 9.636303 29 C 12.136878 11.014916 8.728489 7.968301 8.618231 30 C 10.794899 9.647979 7.389390 6.593828 7.284205 31 C 14.459453 13.213688 11.009267 10.268353 10.991333 32 H 1.079231 3.139520 4.471986 5.324817 5.018331 33 H 3.155591 1.078110 2.868889 3.445244 4.274687 34 H 4.592191 3.875565 3.863721 2.812501 2.183121 35 H 6.187975 6.834097 6.241391 5.472026 3.897479 36 H 6.010686 5.298842 2.905906 2.195048 2.692057 37 H 9.714037 7.955867 6.583616 5.712464 6.833833 38 H 11.499881 9.852456 8.159750 7.365797 8.423706 39 H 13.661576 12.123874 10.234029 9.467056 10.413511 40 H 12.534314 11.561559 9.186727 8.461355 8.985723 41 H 10.109358 9.125530 6.773713 5.990042 6.548945 42 H 3.758768 3.339166 1.086183 2.187491 2.864090 43 H 4.116857 2.764921 1.091158 2.156311 3.514537 16 17 18 19 20 16 C 0.000000 17 C 1.386040 0.000000 18 C 2.436253 1.395048 0.000000 19 C 2.775081 2.371673 1.379336 0.000000 20 C 2.393913 2.725424 2.385870 1.362331 0.000000 21 C 3.564719 4.698687 5.013910 4.288737 3.022467 22 C 4.506845 5.673079 6.105647 5.493922 4.310953 23 C 6.455551 7.635625 8.243737 7.798734 6.688809 24 C 6.566483 7.642478 8.019994 7.406587 6.330597 25 C 7.876236 8.862701 9.118978 8.445720 7.445445 26 C 9.008983 10.034117 10.382433 9.773685 8.761972 27 C 10.237130 11.199628 11.457369 10.806229 9.849465 28 C 10.473277 11.332514 11.420788 10.681793 9.807388 29 C 9.522088 10.314930 10.289752 9.485023 8.654857 30 C 8.191995 9.041472 9.084457 8.297212 7.400838 31 C 11.834630 12.646377 12.673484 11.915808 11.092280 32 H 5.110634 5.387365 5.646519 5.517569 5.191655 33 H 4.438571 5.590465 6.488275 6.339786 5.339597 34 H 1.081339 2.121761 3.394827 3.854521 3.396499 35 H 3.402952 2.146390 1.086441 2.173233 3.385192 36 H 3.967343 4.885196 4.892642 3.934981 2.723735 37 H 7.308795 8.491721 9.177257 8.804705 7.713276 38 H 9.058460 10.153827 10.638571 10.113314 9.057823 39 H 11.120847 12.109303 12.426857 11.815202 10.845472 40 H 9.931684 10.625516 10.460630 9.596514 8.857759 41 H 7.523172 8.301720 8.231301 7.375560 6.521449 42 H 4.099864 5.063810 5.163676 4.230088 2.977183 43 H 4.485350 5.725648 6.203251 5.519853 4.210918 21 22 23 24 25 21 C 0.000000 22 C 1.382835 0.000000 23 C 3.809545 2.441214 0.000000 24 C 3.541309 2.236594 1.402642 0.000000 25 C 4.821469 3.620947 2.556411 1.475542 0.000000 26 C 6.038135 4.745877 3.023802 2.512160 1.403131 27 C 7.239814 6.006193 4.408943 3.784222 2.425988 28 C 7.442577 6.357663 5.226021 4.278747 2.803339 29 C 6.498572 5.572736 4.975188 3.767474 2.425074 30 C 5.131044 4.187380 3.800348 2.488351 1.403509 31 C 8.823294 7.772238 6.630235 5.708776 4.233380 32 H 6.654673 7.862921 9.923561 10.073069 11.416766 33 H 4.708104 5.335910 6.695001 7.281659 8.723704 34 H 3.894401 4.615892 6.270415 6.610894 7.985701 35 H 6.042481 7.091319 9.173592 8.917930 9.954511 36 H 1.083137 2.082892 4.466872 3.871219 4.929826 37 H 4.854462 3.501860 1.079026 2.234780 2.940159 38 H 6.216785 4.857417 2.718673 2.747071 2.166222 39 H 8.170467 6.891236 5.060076 4.657035 3.407089 40 H 6.980241 6.213353 5.918462 4.633598 3.406452 41 H 4.510449 3.805087 4.078534 2.681614 2.149964 42 H 2.714150 3.911716 6.141287 5.934347 7.125149 43 H 2.763256 3.486658 5.247345 5.397471 6.708354 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413772 1.402376 0.000000 29 C 2.790227 2.427212 1.402909 0.000000 30 C 2.416956 2.791707 2.414657 1.386492 0.000000 31 C 3.720815 2.453156 1.430041 2.455524 3.722561 32 H 12.544828 13.796499 14.029620 13.036207 11.707683 33 H 9.564082 10.914347 11.485723 10.802779 9.437649 34 H 9.004789 10.287830 10.663209 9.824264 8.474612 35 H 11.216389 12.244955 12.152353 11.002209 9.851825 36 H 6.254847 7.330802 7.329546 6.239666 4.938280 37 H 2.889490 4.221061 5.269886 5.303077 4.314962 38 H 1.082645 2.127974 3.386216 3.872705 3.406276 39 H 2.146840 1.082493 2.156720 3.407843 3.874189 40 H 3.872863 3.407614 2.156867 1.082644 2.146254 41 H 3.395543 3.873401 3.396711 2.143443 1.081717 42 H 8.315943 9.467451 9.592958 8.584888 7.300454 43 H 7.703172 8.954226 9.328928 8.530868 7.209306 31 32 33 34 35 31 C 0.000000 32 H 15.388834 0.000000 33 H 12.901715 4.167683 0.000000 34 H 12.051222 5.313792 3.996476 0.000000 35 H 13.361546 6.305059 7.475384 4.262108 0.000000 36 H 8.648303 6.847395 5.480931 4.531379 5.867727 37 H 6.601215 10.765549 7.311153 7.015769 10.090186 38 H 4.579256 12.535991 9.284550 8.926390 11.503578 39 H 2.673995 14.671487 11.620322 11.104036 13.217523 40 H 2.676940 13.384187 11.435503 10.333465 11.112889 41 H 4.596246 10.976376 9.026296 7.919366 8.982529 42 H 10.915035 4.602104 3.838884 4.566736 6.197769 43 H 10.701866 5.144035 2.760288 4.543500 7.283494 36 37 38 39 40 36 H 0.000000 37 H 5.543307 0.000000 38 H 6.604850 2.225640 0.000000 39 H 8.327047 4.662434 2.449018 0.000000 40 H 6.566053 6.325066 4.955307 4.301504 0.000000 41 H 4.141509 4.801348 4.300984 4.955887 2.473338 42 H 2.691291 7.119253 8.477321 10.389487 8.929589 43 H 3.304022 6.085696 7.652772 9.764267 9.069490 41 42 43 41 H 0.000000 42 H 6.582341 0.000000 43 H 6.718549 1.776993 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3075211 0.0579600 0.0548044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93773 -24.69779 -24.69117 -19.17752 -14.41549 Alpha occ. eigenvalues -- -14.36342 -14.34961 -14.33412 -14.31763 -10.30285 Alpha occ. eigenvalues -- -10.28833 -10.27275 -10.26912 -10.26565 -10.26355 Alpha occ. eigenvalues -- -10.25012 -10.24974 -10.24971 -10.24488 -10.23401 Alpha occ. eigenvalues -- -10.23228 -10.22766 -10.22713 -10.22179 -10.22015 Alpha occ. eigenvalues -- -10.21913 -10.21305 -10.20229 -10.19371 -10.17694 Alpha occ. eigenvalues -- -8.02304 -5.98544 -5.98177 -5.97985 -1.23462 Alpha occ. eigenvalues -- -1.22433 -1.09726 -1.08667 -1.01835 -0.93608 Alpha occ. eigenvalues -- -0.92322 -0.90660 -0.88790 -0.86428 -0.85568 Alpha occ. eigenvalues -- -0.85277 -0.82489 -0.79357 -0.79179 -0.76628 Alpha occ. eigenvalues -- -0.75769 -0.73719 -0.69004 -0.68085 -0.65351 Alpha occ. eigenvalues -- -0.64749 -0.63439 -0.62739 -0.62146 -0.60990 Alpha occ. eigenvalues -- -0.59820 -0.58847 -0.57007 -0.56314 -0.54975 Alpha occ. eigenvalues -- -0.54307 -0.53371 -0.52250 -0.51688 -0.50979 Alpha occ. eigenvalues -- -0.49966 -0.48628 -0.48175 -0.47904 -0.47401 Alpha occ. eigenvalues -- -0.47062 -0.46439 -0.46088 -0.45276 -0.45074 Alpha occ. eigenvalues -- -0.44430 -0.44186 -0.43797 -0.43220 -0.42871 Alpha occ. eigenvalues -- -0.42528 -0.40778 -0.40438 -0.39691 -0.39312 Alpha occ. eigenvalues -- -0.38723 -0.38339 -0.38042 -0.36747 -0.35866 Alpha occ. eigenvalues -- -0.34625 -0.34226 -0.34183 -0.33371 -0.32727 Alpha occ. eigenvalues -- -0.30680 -0.29885 -0.29504 -0.28463 -0.27723 Alpha occ. eigenvalues -- -0.27348 -0.25424 -0.20674 Alpha virt. eigenvalues -- -0.17575 -0.09724 -0.05378 -0.04106 -0.02929 Alpha virt. eigenvalues -- -0.02620 -0.02115 -0.01982 -0.01303 -0.00971 Alpha virt. eigenvalues -- -0.00243 -0.00049 0.00726 0.00823 0.00998 Alpha virt. eigenvalues -- 0.01154 0.01771 0.01895 0.02262 0.02762 Alpha virt. eigenvalues -- 0.02802 0.03058 0.03351 0.03716 0.04082 Alpha virt. eigenvalues -- 0.04331 0.04786 0.04944 0.05554 0.05893 Alpha virt. eigenvalues -- 0.06041 0.06330 0.06606 0.06699 0.07046 Alpha virt. eigenvalues -- 0.07302 0.07524 0.07974 0.08087 0.08183 Alpha virt. eigenvalues -- 0.08718 0.08888 0.09266 0.09357 0.09726 Alpha virt. eigenvalues -- 0.09932 0.10155 0.10386 0.10520 0.10817 Alpha virt. eigenvalues -- 0.11094 0.11694 0.11804 0.11876 0.12068 Alpha virt. eigenvalues -- 0.12190 0.12308 0.12473 0.12767 0.12921 Alpha virt. eigenvalues -- 0.12968 0.13184 0.13264 0.13499 0.13742 Alpha virt. eigenvalues -- 0.13874 0.13955 0.14339 0.14591 0.14810 Alpha virt. eigenvalues -- 0.14917 0.15072 0.15356 0.15644 0.15822 Alpha virt. eigenvalues -- 0.16106 0.16305 0.16638 0.17016 0.17336 Alpha virt. eigenvalues -- 0.17438 0.17862 0.18061 0.18242 0.18324 Alpha virt. eigenvalues -- 0.18618 0.18785 0.18885 0.19334 0.19411 Alpha virt. eigenvalues -- 0.19858 0.20040 0.20232 0.20327 0.20688 Alpha virt. eigenvalues -- 0.20936 0.21331 0.21772 0.21893 0.22286 Alpha virt. eigenvalues -- 0.22498 0.22591 0.22799 0.23054 0.23270 Alpha virt. eigenvalues -- 0.23312 0.23912 0.24005 0.24165 0.24401 Alpha virt. eigenvalues -- 0.24825 0.24963 0.25015 0.25351 0.25513 Alpha virt. eigenvalues -- 0.25831 0.26088 0.26327 0.26403 0.26548 Alpha virt. eigenvalues -- 0.26906 0.27002 0.27201 0.27626 0.28011 Alpha virt. eigenvalues -- 0.28307 0.28439 0.28729 0.28782 0.29007 Alpha virt. eigenvalues -- 0.29574 0.29715 0.29902 0.30100 0.30332 Alpha virt. eigenvalues -- 0.30516 0.30739 0.30951 0.31109 0.31724 Alpha virt. eigenvalues -- 0.32030 0.32375 0.32549 0.32832 0.33382 Alpha virt. eigenvalues -- 0.33738 0.34045 0.34491 0.34749 0.34961 Alpha virt. eigenvalues -- 0.35212 0.35410 0.36088 0.36389 0.36501 Alpha virt. eigenvalues -- 0.36714 0.37261 0.37749 0.37876 0.38356 Alpha virt. eigenvalues -- 0.38734 0.39262 0.39502 0.40231 0.40916 Alpha virt. eigenvalues -- 0.41158 0.41321 0.41822 0.42248 0.42860 Alpha virt. eigenvalues -- 0.43279 0.43348 0.43990 0.44123 0.45210 Alpha virt. eigenvalues -- 0.45537 0.45579 0.46504 0.47177 0.47740 Alpha virt. eigenvalues -- 0.48300 0.49055 0.49418 0.50066 0.50288 Alpha virt. eigenvalues -- 0.51700 0.51853 0.52439 0.52819 0.53652 Alpha virt. eigenvalues -- 0.53919 0.54561 0.55544 0.55929 0.56547 Alpha virt. eigenvalues -- 0.56722 0.57192 0.58517 0.58830 0.59017 Alpha virt. eigenvalues -- 0.59500 0.59874 0.59980 0.60405 0.60803 Alpha virt. eigenvalues -- 0.61298 0.61716 0.61963 0.62265 0.62574 Alpha virt. eigenvalues -- 0.62771 0.63352 0.63608 0.63908 0.64257 Alpha virt. eigenvalues -- 0.64762 0.65616 0.65868 0.66410 0.66976 Alpha virt. eigenvalues -- 0.67193 0.67680 0.68161 0.68312 0.69000 Alpha virt. eigenvalues -- 0.69206 0.69860 0.70373 0.70611 0.70977 Alpha virt. eigenvalues -- 0.71324 0.71541 0.72014 0.72890 0.73581 Alpha virt. eigenvalues -- 0.73900 0.74409 0.75004 0.75095 0.76009 Alpha virt. eigenvalues -- 0.76521 0.76928 0.77319 0.77475 0.78545 Alpha virt. eigenvalues -- 0.78834 0.79311 0.79893 0.80284 0.80844 Alpha virt. eigenvalues -- 0.81247 0.82419 0.82513 0.83243 0.83950 Alpha virt. eigenvalues -- 0.84274 0.85481 0.86363 0.86615 0.87336 Alpha virt. eigenvalues -- 0.87804 0.88200 0.88361 0.88707 0.89371 Alpha virt. eigenvalues -- 0.89588 0.90005 0.90321 0.90672 0.91126 Alpha virt. eigenvalues -- 0.91650 0.92583 0.92806 0.93292 0.94097 Alpha virt. eigenvalues -- 0.94584 0.94956 0.95202 0.95635 0.96091 Alpha virt. eigenvalues -- 0.96466 0.97266 0.97501 0.98014 0.98337 Alpha virt. eigenvalues -- 0.99318 0.99899 1.00279 1.00308 1.01471 Alpha virt. eigenvalues -- 1.01866 1.02549 1.02949 1.03780 1.03954 Alpha virt. eigenvalues -- 1.04406 1.04760 1.05894 1.06186 1.06434 Alpha virt. eigenvalues -- 1.06980 1.07780 1.08439 1.08847 1.10711 Alpha virt. eigenvalues -- 1.11194 1.11638 1.12992 1.13164 1.14249 Alpha virt. eigenvalues -- 1.14325 1.14879 1.16416 1.18584 1.18648 Alpha virt. eigenvalues -- 1.19137 1.20790 1.22626 1.22840 1.23707 Alpha virt. eigenvalues -- 1.25628 1.26563 1.26779 1.27143 1.28446 Alpha virt. eigenvalues -- 1.28923 1.30628 1.30921 1.31762 1.32121 Alpha virt. eigenvalues -- 1.33795 1.35246 1.36567 1.37657 1.38551 Alpha virt. eigenvalues -- 1.39130 1.40152 1.41163 1.43795 1.44909 Alpha virt. eigenvalues -- 1.45048 1.45922 1.46410 1.46881 1.47349 Alpha virt. eigenvalues -- 1.47990 1.48295 1.48741 1.49632 1.50660 Alpha virt. eigenvalues -- 1.50876 1.52111 1.52295 1.53298 1.53826 Alpha virt. eigenvalues -- 1.54592 1.55202 1.56238 1.57486 1.58338 Alpha virt. eigenvalues -- 1.58874 1.59267 1.60055 1.60319 1.61254 Alpha virt. eigenvalues -- 1.61934 1.63030 1.63340 1.63608 1.64340 Alpha virt. eigenvalues -- 1.65395 1.66230 1.66708 1.67273 1.68056 Alpha virt. eigenvalues -- 1.68666 1.68874 1.70103 1.70450 1.71559 Alpha virt. eigenvalues -- 1.72478 1.72874 1.73242 1.73778 1.74037 Alpha virt. eigenvalues -- 1.74334 1.74739 1.75599 1.76472 1.77969 Alpha virt. eigenvalues -- 1.79115 1.79736 1.80209 1.81981 1.82585 Alpha virt. eigenvalues -- 1.82847 1.83686 1.85393 1.85674 1.87334 Alpha virt. eigenvalues -- 1.87710 1.89290 1.89458 1.91604 1.91900 Alpha virt. eigenvalues -- 1.92193 1.93153 1.93471 1.93937 1.94500 Alpha virt. eigenvalues -- 1.95123 1.95512 1.96628 1.97209 1.97273 Alpha virt. eigenvalues -- 1.98393 1.98758 2.00751 2.02064 2.03019 Alpha virt. eigenvalues -- 2.03778 2.03888 2.05895 2.06240 2.06743 Alpha virt. eigenvalues -- 2.07056 2.07593 2.07803 2.08688 2.09212 Alpha virt. eigenvalues -- 2.09872 2.10649 2.11405 2.13141 2.14023 Alpha virt. eigenvalues -- 2.14424 2.18230 2.19594 2.21549 2.22065 Alpha virt. eigenvalues -- 2.23180 2.24516 2.25500 2.27874 2.28959 Alpha virt. eigenvalues -- 2.29354 2.30117 2.30412 2.31453 2.32068 Alpha virt. eigenvalues -- 2.33492 2.34419 2.36855 2.38614 2.39017 Alpha virt. eigenvalues -- 2.41469 2.41616 2.41983 2.42722 2.43905 Alpha virt. eigenvalues -- 2.45044 2.46064 2.47913 2.49989 2.51722 Alpha virt. eigenvalues -- 2.55800 2.57759 2.58881 2.58992 2.59171 Alpha virt. eigenvalues -- 2.60157 2.60526 2.61577 2.62517 2.62901 Alpha virt. eigenvalues -- 2.64368 2.65878 2.65966 2.66416 2.66846 Alpha virt. eigenvalues -- 2.67936 2.68658 2.69099 2.70432 2.70675 Alpha virt. eigenvalues -- 2.71109 2.72275 2.73148 2.73159 2.75585 Alpha virt. eigenvalues -- 2.76166 2.76333 2.77445 2.77756 2.78198 Alpha virt. eigenvalues -- 2.78853 2.79344 2.80365 2.82182 2.82711 Alpha virt. eigenvalues -- 2.83714 2.84639 2.85170 2.86387 2.87042 Alpha virt. eigenvalues -- 2.88065 2.88228 2.89792 2.90723 2.91633 Alpha virt. eigenvalues -- 2.92171 2.92844 2.94952 2.96346 2.96548 Alpha virt. eigenvalues -- 2.96894 2.98530 2.99377 3.01229 3.01888 Alpha virt. eigenvalues -- 3.04112 3.05819 3.06089 3.06985 3.07510 Alpha virt. eigenvalues -- 3.09279 3.10143 3.10775 3.11357 3.12360 Alpha virt. eigenvalues -- 3.13472 3.14289 3.17853 3.18808 3.19024 Alpha virt. eigenvalues -- 3.19280 3.20280 3.23616 3.25301 3.26103 Alpha virt. eigenvalues -- 3.30329 3.32966 3.35021 3.37683 3.41361 Alpha virt. eigenvalues -- 3.42560 3.45053 3.46300 3.50080 3.51659 Alpha virt. eigenvalues -- 3.54164 3.56073 3.57229 3.59990 3.63154 Alpha virt. eigenvalues -- 3.65973 3.66467 3.67161 3.71245 3.74353 Alpha virt. eigenvalues -- 3.78255 3.80311 3.80945 3.82550 3.84180 Alpha virt. eigenvalues -- 3.85416 3.86408 3.89008 3.89389 3.91470 Alpha virt. eigenvalues -- 3.93796 3.95121 3.95636 3.96917 3.97291 Alpha virt. eigenvalues -- 3.98320 3.99971 4.00657 4.04114 4.04871 Alpha virt. eigenvalues -- 4.07886 4.10459 4.12247 4.13041 4.13771 Alpha virt. eigenvalues -- 4.16782 4.18649 4.23637 4.27438 4.42226 Alpha virt. eigenvalues -- 4.47310 4.54819 4.60468 4.64384 4.80470 Alpha virt. eigenvalues -- 4.80959 4.83265 4.85651 4.87512 5.07121 Alpha virt. eigenvalues -- 5.11544 5.19269 5.43144 5.44349 5.68691 Alpha virt. eigenvalues -- 6.34154 6.40879 6.44860 6.52056 6.69597 Alpha virt. eigenvalues -- 6.79302 8.00630 17.25204 17.48176 17.51445 Alpha virt. eigenvalues -- 23.50089 23.56909 23.69193 23.75279 23.79467 Alpha virt. eigenvalues -- 23.86056 23.86844 23.90457 23.91953 23.93757 Alpha virt. eigenvalues -- 23.94627 23.96280 23.97562 23.99947 24.04276 Alpha virt. eigenvalues -- 24.05300 24.07809 24.08791 24.14547 24.17476 Alpha virt. eigenvalues -- 24.44455 35.47334 35.53376 35.62122 35.68217 Alpha virt. eigenvalues -- 35.87796 49.95051 66.79807 66.83875 189.18468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.846634 -0.000220 -0.000334 0.080735 -0.084454 -0.001927 2 F -0.000220 9.163599 0.000448 -0.000034 0.001733 0.000186 3 F -0.000334 0.000448 9.092593 -0.002655 -0.002884 -0.000115 4 O 0.080735 -0.000034 -0.002655 7.920979 0.199681 0.003673 5 H -0.084454 0.001733 -0.002884 0.199681 0.584315 -0.000341 6 N -0.001927 0.000186 -0.000115 0.003673 -0.000341 6.623661 7 N 0.008367 0.000267 -0.008154 0.015005 -0.011389 -0.035007 8 N 0.048227 -0.000250 0.001312 0.069984 -0.041562 0.010139 9 N 0.165943 -0.000006 -0.003569 0.002566 -0.002942 -0.000095 10 N 0.000027 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000242 -0.001255 -0.001331 -0.003496 -0.000155 0.272221 12 C 0.012632 -0.001206 0.000723 -0.007729 0.006592 0.362448 13 C -0.224571 0.000724 0.041434 -0.457239 0.221831 0.018756 14 C -0.323977 0.015305 -0.148972 0.603035 -0.049003 0.056476 15 C 0.227817 -0.054799 -0.730653 0.086753 -0.032283 -0.037775 16 C -0.116993 -0.241019 -0.004461 0.088182 -0.088628 -0.011687 17 C -0.112239 0.490337 -0.014850 0.034194 -0.060104 0.011272 18 C -0.005049 -0.189264 0.067386 0.006777 0.016150 -0.001734 19 C 0.088501 0.024032 -0.258850 0.067258 -0.045763 0.000172 20 C 0.255922 -0.008802 0.856099 0.054205 -0.037448 -0.004222 21 C -0.600323 0.004717 0.137058 -0.115374 0.011132 0.022762 22 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0.000001 -0.000000 -0.000939 32 H 0.000000 0.486602 0.000508 -0.000441 -0.000230 0.000233 33 H -0.000000 0.000508 0.490134 -0.002642 0.000018 -0.000423 34 H 0.000001 -0.000441 -0.002642 0.607514 -0.001335 -0.008342 35 H -0.000000 -0.000230 0.000018 -0.001335 0.560724 0.000110 36 H -0.000939 0.000233 -0.000423 -0.008342 0.000110 0.578797 37 H 0.004173 -0.000000 -0.000210 0.000665 -0.000003 0.000188 38 H 0.033430 0.000000 0.000017 -0.000066 0.000000 -0.000096 39 H -0.123833 -0.000000 -0.000000 -0.000000 -0.000000 0.000006 40 H -0.089629 -0.000000 0.000000 -0.000003 0.000000 0.001031 41 H 0.038610 0.000000 0.000002 0.000093 -0.000019 -0.012309 42 H 0.000016 -0.000678 0.002123 0.007353 -0.001016 -0.031229 43 H -0.000008 0.000410 -0.008933 -0.004259 0.000248 -0.001831 37 38 39 40 41 42 1 S -0.242981 0.051042 -0.001807 -0.000977 0.009619 -0.010946 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000086 3 F -0.000006 0.000004 -0.000000 0.000002 0.000040 -0.025209 4 O -0.000506 0.000045 0.000001 -0.000001 0.000085 0.002453 5 H -0.002557 0.000406 0.000000 0.000008 -0.000085 -0.004797 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008503 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000013 0.005496 8 N 0.000218 -0.000034 0.000000 -0.000003 0.000163 -0.042636 9 N -0.008197 0.003845 -0.000084 -0.000652 0.009401 -0.007124 10 N 0.000006 -0.000406 0.001220 0.001206 -0.000648 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000003 0.004383 12 C -0.000022 -0.000010 0.000000 -0.000000 0.000012 -0.015307 13 C -0.007018 0.001578 -0.000042 0.000057 0.000137 0.283620 14 C 0.008106 -0.004608 0.000406 0.000843 -0.008423 -0.053853 15 C -0.008753 0.000686 -0.000010 0.000380 -0.008126 -0.153965 16 C 0.005075 -0.000707 0.000011 0.000044 -0.001313 -0.007631 17 C 0.001160 -0.000138 0.000002 0.000025 -0.001031 0.014568 18 C -0.000180 0.000021 -0.000001 -0.000018 0.000178 -0.005767 19 C 0.000649 -0.000190 0.000007 -0.000186 0.003250 0.005063 20 C 0.000257 -0.000043 -0.000005 -0.000349 0.004856 0.013041 21 C 0.006887 0.002994 0.000005 0.002414 -0.007373 0.182721 22 C 0.170852 -0.081974 0.007448 0.003733 -0.015669 0.121064 23 C 0.633256 -0.062438 0.015950 0.005396 0.004511 0.001838 24 C -0.251369 -0.002261 0.003715 0.002027 0.023152 0.018311 25 C -0.086222 -0.040113 0.067770 0.050758 -0.098582 -0.000376 26 C -0.010165 0.517679 -0.038446 0.030458 -0.023359 0.000504 27 C 0.041205 0.013861 0.255551 0.062880 -0.042055 -0.000243 28 C 0.001454 -0.008794 0.008138 -0.024842 -0.042037 -0.000048 29 C -0.000495 -0.048779 0.081979 0.283222 0.076687 -0.000370 30 C -0.069037 0.005839 0.013330 -0.033557 0.430653 -0.001488 31 C 0.004173 0.033430 -0.123833 -0.089629 0.038610 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000678 33 H -0.000210 0.000017 -0.000000 0.000000 0.000002 0.002123 34 H 0.000665 -0.000066 -0.000000 -0.000003 0.000093 0.007353 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001016 36 H 0.000188 -0.000096 0.000006 0.001031 -0.012309 -0.031229 37 H 0.466483 -0.034800 0.005511 -0.000527 0.002596 0.000109 38 H -0.034800 0.614960 -0.038858 0.004252 -0.008172 -0.000032 39 H 0.005511 -0.038858 0.508667 -0.004442 0.003888 0.000000 40 H -0.000527 0.004252 -0.004442 0.502033 -0.027937 -0.000023 41 H 0.002596 -0.008172 0.003888 -0.027937 0.502691 0.000634 42 H 0.000109 -0.000032 0.000000 -0.000023 0.000634 0.474116 43 H -0.000130 0.000215 -0.000006 0.000047 -0.000826 -0.031018 43 1 S -0.040465 2 F 0.000009 3 F 0.008719 4 O 0.002551 5 H 0.003510 6 N 0.000182 7 N -0.012384 8 N -0.013279 9 N 0.004540 10 N 0.000000 11 C -0.008149 12 C 0.000501 13 C 0.523148 14 C 0.119385 15 C -0.007418 16 C 0.042376 17 C 0.029225 18 C -0.005690 19 C -0.022709 20 C -0.114358 21 C -0.137604 22 C -0.094996 23 C 0.045917 24 C -0.057244 25 C -0.002761 26 C 0.000157 27 C 0.000471 28 C -0.000259 29 C 0.000098 30 C -0.004160 31 C -0.000008 32 H 0.000410 33 H -0.008933 34 H -0.004259 35 H 0.000248 36 H -0.001831 37 H -0.000130 38 H 0.000215 39 H -0.000006 40 H 0.000047 41 H -0.000826 42 H -0.031018 43 H 0.533091 Mulliken charges: 1 1 S -0.466623 2 F -0.172898 3 F -0.107019 4 O -0.160737 5 H 0.235965 6 N -0.186154 7 N -0.096700 8 N 0.103401 9 N 0.271118 10 N -0.193080 11 C -0.114820 12 C 0.020771 13 C -0.641180 14 C 0.743239 15 C 1.422236 16 C -0.077281 17 C -0.577578 18 C -0.052983 19 C -0.054164 20 C -1.224199 21 C -0.469747 22 C 0.168885 23 C 0.723431 24 C -0.935724 25 C 0.866848 26 C -0.573312 27 C -0.736471 28 C 2.115967 29 C -0.512862 30 C -0.249296 31 C -1.773518 32 H 0.191893 33 H 0.188556 34 H 0.185799 35 H 0.227221 36 H 0.300695 37 H 0.374260 38 H 0.081648 39 H 0.233929 40 H 0.232331 41 H 0.186714 42 H 0.247752 43 H 0.253687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.466623 2 F -0.172898 3 F -0.107019 4 O 0.075228 6 N -0.186154 7 N -0.096700 8 N 0.103401 9 N 0.271118 10 N -0.193080 11 C 0.077073 12 C 0.209327 13 C -0.139741 14 C 0.743239 15 C 1.422236 16 C 0.108518 17 C -0.577578 18 C 0.174239 19 C -0.054164 20 C -1.224199 21 C -0.169051 22 C 0.168885 23 C 1.097691 24 C -0.935724 25 C 0.866848 26 C -0.491663 27 C -0.502542 28 C 2.115967 29 C -0.280532 30 C -0.062582 31 C -1.773518 Electronic spatial extent (au): = 102050.9374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0758 Y= -8.4797 Z= 5.7424 Tot= 10.2414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.9330 YY= -310.4926 ZZ= -189.6232 XY= -9.8799 XZ= 33.5371 YZ= -35.5536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.0833 YY= -80.4763 ZZ= 40.3930 XY= -9.8799 XZ= 33.5371 YZ= -35.5536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.8940 YYY= -5689.1324 ZZZ= -5231.1943 XYY= -560.4540 XXY= -1446.4040 XXZ= -1199.1038 XZZ= 10.1030 YZZ= -2309.6244 YYZ= -2041.0457 XYZ= 162.3923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8201.0577 YYYY= -82550.8620 ZZZZ= -111510.6586 XXXY= -8585.7135 XXXZ= -5598.3548 YYYX= -10781.8525 YYYZ= -38435.5661 ZZZX= -1556.8858 ZZZY= -51601.5564 XXYY= -12853.8448 XXZZ= -12920.3629 YYZZ= -35711.2362 XXYZ= -9376.7472 YYXZ= -1287.2336 ZZXY= -377.3854 N-N= 2.788089459570D+03 E-N=-9.688922260009D+03 KE= 1.749277138307D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\24-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1\S,2.1043027438 ,5.329575184,7.7136652119\F,-0.3974939165,7.4517506766,1.4462793866\F, 2.9470855419,10.1863554487,4.7907537218\O,2.694449556,5.9188576425,5.0 2008378\H,1.7558526305,5.7303986035,4.8986547358\N,5.2858807763,6.0509 636667,1.6461751032\N,4.9576007559,8.1170094622,2.5071364452\N,4.77869 06946,7.1662513354,3.465856183\N,1.875849256,7.7140064682,8.7516575276 \N,-0.0421337093,9.1616350803,15.9815524538\C,5.2573734088,7.398941998 4,1.4405692165\C,4.9784462161,5.9427794268,2.9255663739\C,4.4131685051 ,7.5286568916,4.8204945945\C,2.8967510021,7.3223864046,5.1191648495\C, 1.9952615188,8.1166987585,4.1007572121\C,1.1642304382,7.4263090732,3.2 092293883\C,0.4031580192,8.1451982096,2.3008935449\C,0.3849473946,9.53 99948099,2.2816625345\C,1.2361410892,10.1996806186,3.1435515797\C,2.02 98345391,9.5098006427,4.009612487\C,2.5506160579,7.8308234606,6.468297 1976\C,2.1775285936,7.1124632256,7.5894554767\C,1.6759737315,5.4950314 365,9.347830361\C,1.6058044137,6.8414419858,9.7346901752\C,1.253894723 6,7.3230997144,11.0842791767\C,1.1073008269,6.4387650653,12.1637416969 \C,0.7739896758,6.9077066454,13.4257649308\C,0.5804074434,8.2813808501 ,13.6312033525\C,0.7267575292,9.174479623,12.5592384033\C,1.0611637128 ,8.6962311596,11.3015380575\C,0.2360678746,8.7687654593,14.9307821334\ H,5.4679838276,7.8589168081,0.4872562334\H,4.8898191246,5.0304087809,3 .4930583121\H,1.1310821953,6.3466244944,3.1594551252\H,-0.3290583711,1 0.0525817548,1.6430671636\H,2.5807241301,8.9045585863,6.607483931\H,1. 4855446187,4.6203383823,9.9502807387\H,1.2604213859,5.3751450262,12.03 18807828\H,0.6653998101,6.2179812669,14.252976098\H,0.5777855854,10.23 50993634,12.7173902724\H,1.1745947282,9.3829537334,10.4734943933\H,4.6 87511569,8.5694027372,4.9667021832\H,4.9742893528,6.9045500388,5.51781 74751\\Version=ES64L-G16RevA.03\HF=-1755.1145365\RMSD=9.932e-09\RMSF=1 .943e-05\Dipole=0.0298318,-3.3361701,2.2592433\Quadrupole=29.800939,-5 9.8321798,30.0312407,-7.3454575,24.9340124,-26.4332051\PG=C01 [X(C21H1 3F2N5O1S1)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 17 hours 32 minutes 14.0 seconds. Elapsed time: 0 days 4 hours 23 minutes 21.3 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 21:28:16 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-21632.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1043027438,5.329575184,7.7136652119 F,0,-0.3974939165,7.4517506766,1.4462793866 F,0,2.9470855419,10.1863554487,4.7907537218 O,0,2.694449556,5.9188576425,5.02008378 H,0,1.7558526305,5.7303986035,4.8986547358 N,0,5.2858807763,6.0509636667,1.6461751032 N,0,4.9576007559,8.1170094622,2.5071364452 N,0,4.7786906946,7.1662513354,3.465856183 N,0,1.875849256,7.7140064682,8.7516575276 N,0,-0.0421337093,9.1616350803,15.9815524538 C,0,5.2573734088,7.3989419984,1.4405692165 C,0,4.9784462161,5.9427794268,2.9255663739 C,0,4.4131685051,7.5286568916,4.8204945945 C,0,2.8967510021,7.3223864046,5.1191648495 C,0,1.9952615188,8.1166987585,4.1007572121 C,0,1.1642304382,7.4263090732,3.2092293883 C,0,0.4031580192,8.1451982096,2.3008935449 C,0,0.3849473946,9.5399948099,2.2816625345 C,0,1.2361410892,10.1996806186,3.1435515797 C,0,2.0298345391,9.5098006427,4.009612487 C,0,2.5506160579,7.8308234606,6.4682971976 C,0,2.1775285936,7.1124632256,7.5894554767 C,0,1.6759737315,5.4950314365,9.347830361 C,0,1.6058044137,6.8414419858,9.7346901752 C,0,1.2538947236,7.3230997144,11.0842791767 C,0,1.1073008269,6.4387650653,12.1637416969 C,0,0.7739896758,6.9077066454,13.4257649308 C,0,0.5804074434,8.2813808501,13.6312033525 C,0,0.7267575292,9.174479623,12.5592384033 C,0,1.0611637128,8.6962311596,11.3015380575 C,0,0.2360678746,8.7687654593,14.9307821334 H,0,5.4679838276,7.8589168081,0.4872562334 H,0,4.8898191246,5.0304087809,3.4930583121 H,0,1.1310821953,6.3466244944,3.1594551252 H,0,-0.3290583711,10.0525817548,1.6430671636 H,0,2.5807241301,8.9045585863,6.607483931 H,0,1.4855446187,4.6203383823,9.9502807387 H,0,1.2604213859,5.3751450262,12.0318807828 H,0,0.6653998101,6.2179812669,14.252976098 H,0,0.5777855854,10.2350993634,12.7173902724 H,0,1.1745947282,9.3829537334,10.4734943933 H,0,4.687511569,8.5694027372,4.9667021832 H,0,4.9742893528,6.9045500388,5.5178174751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7887 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6975 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.361 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3818 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.965 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4215 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3639 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3203 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.362 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3202 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3523 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4491 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.343 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3419 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1558 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5593 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0862 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0912 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.575 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4827 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3965 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.386 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0813 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.395 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3793 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3623 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3828 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0831 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.079 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4755 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4035 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.387 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0826 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4024 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0825 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4029 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3865 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0826 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8555 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.8781 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8387 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.6391 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3245 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.1016 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.5687 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.8248 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.867 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.3893 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7424 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3303 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7678 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9019 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 113.0341 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5624 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.944 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2799 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.5802 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.3983 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8134 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8028 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.64 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.4733 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8522 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.3668 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1682 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0806 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.6986 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1593 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.6567 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.0909 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.0522 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.544 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.3285 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.4844 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.2355 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1748 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.9686 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.903 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.88 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.1562 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.5038 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7672 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.7265 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.1586 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8128 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9753 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8214 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2007 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9747 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3348 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3831 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2775 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5228 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5838 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8934 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7991 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7109 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4879 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8448 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2655 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8896 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8176 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0139 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1685 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.9139 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8467 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2394 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7309 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.223 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.046 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.944 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0049 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3569 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 177.0169 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0689 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3273 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.2115 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -40.3065 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 78.72 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1785 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7691 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1924 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8151 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0379 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.2849 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0887 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6867 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1536 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.8536 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.3171 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.69 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 101.1814 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.7981 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.2847 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -77.8967 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 160.1238 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 41.6372 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7052 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7843 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7761 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9675 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.984 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.1385 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.424 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.5742 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.3032 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.9822 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.3318 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4543 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.2602 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.2448 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5452 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.7089 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.5916 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.3477 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3518 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.2238 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.17 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.2287 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.3776 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.43 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.9638 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.5055 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.0816 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0888 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.335 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.8566 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.9838 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5075 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.6522 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9242 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0969 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.4885 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6842 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.506 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.1045 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.7125 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.677 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1252 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.1105 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.0723 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.0327 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6275 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.24 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.9684 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.1641 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.491 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7052 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.8471 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3672 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.0785 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.8503 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.7515 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.3198 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8942 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6418 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1765 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2875 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8427 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0403 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2266 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8904 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.021 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8543 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.4547 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3786 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0879 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9718 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7461 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1942 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0383 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.977 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9785 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0368 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1207 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9973 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8639 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0181 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 2.104303 5.329575 7.713665 2 9 0 -0.397494 7.451751 1.446279 3 9 0 2.947086 10.186355 4.790754 4 8 0 2.694450 5.918858 5.020084 5 1 0 1.755853 5.730399 4.898655 6 7 0 5.285881 6.050964 1.646175 7 7 0 4.957601 8.117009 2.507136 8 7 0 4.778691 7.166251 3.465856 9 7 0 1.875849 7.714006 8.751658 10 7 0 -0.042134 9.161635 15.981552 11 6 0 5.257373 7.398942 1.440569 12 6 0 4.978446 5.942779 2.925566 13 6 0 4.413169 7.528657 4.820495 14 6 0 2.896751 7.322386 5.119165 15 6 0 1.995262 8.116699 4.100757 16 6 0 1.164230 7.426309 3.209229 17 6 0 0.403158 8.145198 2.300894 18 6 0 0.384947 9.539995 2.281663 19 6 0 1.236141 10.199681 3.143552 20 6 0 2.029835 9.509801 4.009612 21 6 0 2.550616 7.830823 6.468297 22 6 0 2.177529 7.112463 7.589455 23 6 0 1.675974 5.495031 9.347830 24 6 0 1.605804 6.841442 9.734690 25 6 0 1.253895 7.323100 11.084279 26 6 0 1.107301 6.438765 12.163742 27 6 0 0.773990 6.907707 13.425765 28 6 0 0.580407 8.281381 13.631203 29 6 0 0.726758 9.174480 12.559238 30 6 0 1.061164 8.696231 11.301538 31 6 0 0.236068 8.768765 14.930782 32 1 0 5.467984 7.858917 0.487256 33 1 0 4.889819 5.030409 3.493058 34 1 0 1.131082 6.346624 3.159455 35 1 0 -0.329058 10.052582 1.643067 36 1 0 2.580724 8.904559 6.607484 37 1 0 1.485545 4.620338 9.950281 38 1 0 1.260421 5.375145 12.031881 39 1 0 0.665400 6.217981 14.252976 40 1 0 0.577786 10.235099 12.717390 41 1 0 1.174595 9.382954 10.473494 42 1 0 4.687512 8.569403 4.966702 43 1 0 4.974289 6.904550 5.517817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074089 0.000000 3 F 5.730795 5.463496 0.000000 4 O 2.819735 4.968094 4.281116 0.000000 5 H 2.864675 4.418014 4.613700 0.965001 0.000000 6 N 6.888924 5.856869 5.697351 4.256316 4.810664 7 N 6.558890 5.499548 3.679575 4.033439 4.654725 8 N 5.345055 5.563550 3.772421 2.883691 3.640348 9 N 2.610581 7.655417 4.790492 4.221055 4.335289 10 N 9.362149 14.639814 11.628390 11.754075 11.740390 11 C 7.319554 5.655117 4.932630 4.644583 5.196445 12 C 5.618061 5.776332 5.060957 3.099067 3.784613 13 C 4.305492 5.876539 3.035399 2.363321 3.209544 14 C 3.366111 4.935471 2.883176 1.421491 1.970964 15 C 4.564324 3.635064 2.380240 2.482847 2.527526 16 C 5.056676 2.355339 3.646594 2.809479 2.465824 17 C 6.334013 1.360984 4.103327 4.195307 3.795972 18 C 7.084523 2.381353 3.643882 5.093661 4.820897 19 C 6.734803 3.619477 2.375033 4.896272 4.829593 20 C 5.585681 4.086339 1.381759 3.789147 3.892216 21 C 2.829555 5.835727 2.918882 2.402837 2.739929 22 C 1.788709 6.669668 4.227737 2.879856 3.054230 23 C 1.697450 8.400150 6.662672 4.466129 4.456113 24 C 2.572700 8.548885 6.118005 4.925832 4.964290 25 C 4.007290 9.779298 7.118539 6.389175 6.407075 26 C 4.693346 10.869892 8.472909 7.336293 7.328294 27 C 6.073575 12.048918 9.488693 8.678794 8.663817 28 C 6.786212 12.252222 9.347922 9.176169 9.173145 29 C 6.337231 11.301752 8.142672 8.444509 8.461990 30 C 5.029448 10.040047 6.940280 7.059610 7.090534 31 C 8.210061 13.563471 10.591476 10.601300 10.591742 32 H 8.362590 5.957293 5.503816 5.657106 6.145807 33 H 5.065780 6.165053 5.660567 2.817942 3.505343 34 H 4.766799 2.548101 4.550004 2.467598 1.948047 35 H 8.067230 2.609163 4.545211 6.134616 5.798877 36 H 3.772416 6.133389 2.253382 3.383369 3.698081 37 H 2.426588 9.158644 7.728995 5.239699 5.179211 38 H 4.400136 10.914025 8.855874 7.177559 7.159230 39 H 6.754428 12.909818 10.511315 9.457950 9.430278 40 H 7.171589 11.650585 8.273302 9.075171 9.100154 41 H 4.991081 9.364380 6.006723 6.636988 6.690131 42 H 4.971444 6.284887 2.382137 3.316705 4.081568 43 H 3.941969 6.762611 3.925357 2.533179 3.481426 6 7 8 9 10 6 N 0.000000 7 N 2.262204 0.000000 8 N 2.193706 1.362018 0.000000 9 N 8.054931 6.975217 6.055264 0.000000 10 N 15.606635 14.410013 13.559667 7.618771 0.000000 11 C 1.363867 1.320246 2.094056 8.061388 15.576651 12 C 1.320251 2.214225 1.352294 6.834229 14.353607 13 C 3.608533 2.448304 1.449134 4.682562 12.127883 14 C 4.402967 3.420705 2.509881 3.793496 11.402252 15 C 4.595695 3.363790 3.008975 4.669828 12.099428 16 C 4.617653 3.919140 3.632879 5.595327 12.946000 17 C 5.353079 4.559197 4.632576 6.630769 13.725591 18 C 6.049490 4.794255 5.132441 6.886063 13.711766 19 C 5.987853 4.311822 4.674958 6.167549 12.943175 20 C 5.305773 3.573390 3.652958 5.073025 12.154901 21 C 5.822580 4.643950 3.797450 2.383840 9.949645 22 C 6.790524 5.879446 4.875757 1.342974 8.919266 23 C 8.523848 8.027387 6.856927 2.306344 7.771882 24 C 8.921429 8.068404 7.033562 1.341882 6.864567 25 C 10.341811 9.376306 8.395782 2.445559 5.389173 26 C 11.323874 10.530496 9.468978 3.722798 4.828136 27 C 12.643176 11.755061 10.737982 4.869445 3.504041 28 C 13.067408 11.955405 11.054564 5.080359 2.585836 29 C 12.232617 10.957328 10.155823 4.236870 3.507648 30 C 10.866081 9.636349 8.806745 2.851380 4.830776 31 C 14.469549 13.306563 12.435755 6.479427 1.155795 32 H 2.155214 2.099290 3.134800 9.012478 16.496414 33 H 2.146945 3.240947 2.138905 6.628618 14.048262 34 H 4.431679 4.266383 3.751096 5.804924 13.179791 35 H 6.894962 5.695772 6.143498 7.801449 14.369004 36 H 6.330518 4.804438 4.209821 2.551812 9.737486 37 H 9.243777 8.926493 7.705469 3.340631 7.702819 38 H 11.159029 10.578644 9.432023 4.075400 5.624417 39 H 13.427888 12.648875 11.583624 5.828189 3.486213 40 H 12.737541 11.310100 10.613968 4.875235 3.491616 41 H 10.292055 8.909355 8.185980 2.498372 5.645185 42 H 4.210283 2.515367 2.056620 4.791976 12.001967 43 H 3.976847 3.245695 2.077809 4.551184 11.821535 11 12 13 14 15 11 C 0.000000 12 C 2.098434 0.000000 13 C 3.486173 2.534817 0.000000 14 C 4.371552 3.323950 1.559254 0.000000 15 C 4.270029 3.873808 2.590384 1.575046 0.000000 16 C 4.459005 4.102386 3.627981 2.580752 1.400740 17 C 4.986027 5.116066 4.775845 3.851971 2.403147 18 C 5.388143 5.869821 5.168918 4.390713 2.815668 19 C 5.187928 5.672175 4.476607 3.865164 2.414813 20 C 4.633866 4.753221 3.203551 2.601429 1.396508 21 C 5.726352 4.691483 2.505127 1.482726 2.448548 22 C 6.883046 5.564635 3.583078 2.581411 3.634931 23 C 8.886849 7.235487 5.667860 4.765620 5.874254 24 C 9.079494 7.651567 5.701129 4.816734 5.789573 25 C 10.441970 9.074258 7.018423 6.187210 7.067461 26 C 11.538261 10.028741 8.126494 7.321815 8.283457 27 C 12.805739 11.351771 9.363753 8.583570 9.482032 28 C 13.086798 11.807729 9.637699 8.873552 9.636303 29 C 12.136878 11.014916 8.728489 7.968301 8.618231 30 C 10.794899 9.647979 7.389390 6.593828 7.284205 31 C 14.459453 13.213688 11.009267 10.268353 10.991333 32 H 1.079231 3.139520 4.471986 5.324817 5.018331 33 H 3.155591 1.078110 2.868889 3.445244 4.274687 34 H 4.592191 3.875565 3.863721 2.812501 2.183121 35 H 6.187975 6.834097 6.241391 5.472026 3.897479 36 H 6.010686 5.298842 2.905906 2.195048 2.692057 37 H 9.714037 7.955867 6.583616 5.712464 6.833833 38 H 11.499881 9.852456 8.159750 7.365797 8.423706 39 H 13.661576 12.123874 10.234029 9.467056 10.413511 40 H 12.534314 11.561559 9.186727 8.461355 8.985723 41 H 10.109358 9.125530 6.773713 5.990042 6.548945 42 H 3.758768 3.339166 1.086183 2.187491 2.864090 43 H 4.116857 2.764921 1.091158 2.156311 3.514537 16 17 18 19 20 16 C 0.000000 17 C 1.386040 0.000000 18 C 2.436253 1.395048 0.000000 19 C 2.775081 2.371673 1.379336 0.000000 20 C 2.393913 2.725424 2.385870 1.362331 0.000000 21 C 3.564719 4.698687 5.013910 4.288737 3.022467 22 C 4.506845 5.673079 6.105647 5.493922 4.310953 23 C 6.455551 7.635625 8.243737 7.798734 6.688809 24 C 6.566483 7.642478 8.019994 7.406587 6.330597 25 C 7.876236 8.862701 9.118978 8.445720 7.445445 26 C 9.008983 10.034117 10.382433 9.773685 8.761972 27 C 10.237130 11.199628 11.457369 10.806229 9.849465 28 C 10.473277 11.332514 11.420788 10.681793 9.807388 29 C 9.522088 10.314930 10.289752 9.485023 8.654857 30 C 8.191995 9.041472 9.084457 8.297212 7.400838 31 C 11.834630 12.646377 12.673484 11.915808 11.092280 32 H 5.110634 5.387365 5.646519 5.517569 5.191655 33 H 4.438571 5.590465 6.488275 6.339786 5.339597 34 H 1.081339 2.121761 3.394827 3.854521 3.396499 35 H 3.402952 2.146390 1.086441 2.173233 3.385192 36 H 3.967343 4.885196 4.892642 3.934981 2.723735 37 H 7.308795 8.491721 9.177257 8.804705 7.713276 38 H 9.058460 10.153827 10.638571 10.113314 9.057823 39 H 11.120847 12.109303 12.426857 11.815202 10.845472 40 H 9.931684 10.625516 10.460630 9.596514 8.857759 41 H 7.523172 8.301720 8.231301 7.375560 6.521449 42 H 4.099864 5.063810 5.163676 4.230088 2.977183 43 H 4.485350 5.725648 6.203251 5.519853 4.210918 21 22 23 24 25 21 C 0.000000 22 C 1.382835 0.000000 23 C 3.809545 2.441214 0.000000 24 C 3.541309 2.236594 1.402642 0.000000 25 C 4.821469 3.620947 2.556411 1.475542 0.000000 26 C 6.038135 4.745877 3.023802 2.512160 1.403131 27 C 7.239814 6.006193 4.408943 3.784222 2.425988 28 C 7.442577 6.357663 5.226021 4.278747 2.803339 29 C 6.498572 5.572736 4.975188 3.767474 2.425074 30 C 5.131044 4.187380 3.800348 2.488351 1.403509 31 C 8.823294 7.772238 6.630235 5.708776 4.233380 32 H 6.654673 7.862921 9.923561 10.073069 11.416766 33 H 4.708104 5.335910 6.695001 7.281659 8.723704 34 H 3.894401 4.615892 6.270415 6.610894 7.985701 35 H 6.042481 7.091319 9.173592 8.917930 9.954511 36 H 1.083137 2.082892 4.466872 3.871219 4.929826 37 H 4.854462 3.501860 1.079026 2.234780 2.940159 38 H 6.216785 4.857417 2.718673 2.747071 2.166222 39 H 8.170467 6.891236 5.060076 4.657035 3.407089 40 H 6.980241 6.213353 5.918462 4.633598 3.406452 41 H 4.510449 3.805087 4.078534 2.681614 2.149964 42 H 2.714150 3.911716 6.141287 5.934347 7.125149 43 H 2.763256 3.486658 5.247345 5.397471 6.708354 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413772 1.402376 0.000000 29 C 2.790227 2.427212 1.402909 0.000000 30 C 2.416956 2.791707 2.414657 1.386492 0.000000 31 C 3.720815 2.453156 1.430041 2.455524 3.722561 32 H 12.544828 13.796499 14.029620 13.036207 11.707683 33 H 9.564082 10.914347 11.485723 10.802779 9.437649 34 H 9.004789 10.287830 10.663209 9.824264 8.474612 35 H 11.216389 12.244955 12.152353 11.002209 9.851825 36 H 6.254847 7.330802 7.329546 6.239666 4.938280 37 H 2.889490 4.221061 5.269886 5.303077 4.314962 38 H 1.082645 2.127974 3.386216 3.872705 3.406276 39 H 2.146840 1.082493 2.156720 3.407843 3.874189 40 H 3.872863 3.407614 2.156867 1.082644 2.146254 41 H 3.395543 3.873401 3.396711 2.143443 1.081717 42 H 8.315943 9.467451 9.592958 8.584888 7.300454 43 H 7.703172 8.954226 9.328928 8.530868 7.209306 31 32 33 34 35 31 C 0.000000 32 H 15.388834 0.000000 33 H 12.901715 4.167683 0.000000 34 H 12.051222 5.313792 3.996476 0.000000 35 H 13.361546 6.305059 7.475384 4.262108 0.000000 36 H 8.648303 6.847395 5.480931 4.531379 5.867727 37 H 6.601215 10.765549 7.311153 7.015769 10.090186 38 H 4.579256 12.535991 9.284550 8.926390 11.503578 39 H 2.673995 14.671487 11.620322 11.104036 13.217523 40 H 2.676940 13.384187 11.435503 10.333465 11.112889 41 H 4.596246 10.976376 9.026296 7.919366 8.982529 42 H 10.915035 4.602104 3.838884 4.566736 6.197769 43 H 10.701866 5.144035 2.760288 4.543500 7.283494 36 37 38 39 40 36 H 0.000000 37 H 5.543307 0.000000 38 H 6.604850 2.225640 0.000000 39 H 8.327047 4.662434 2.449018 0.000000 40 H 6.566053 6.325066 4.955307 4.301504 0.000000 41 H 4.141509 4.801348 4.300984 4.955887 2.473338 42 H 2.691291 7.119253 8.477321 10.389487 8.929589 43 H 3.304022 6.085696 7.652772 9.764267 9.069490 41 42 43 41 H 0.000000 42 H 6.582341 0.000000 43 H 6.718549 1.776993 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3075211 0.0579600 0.0548044 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0894595697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-21632.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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 952 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3221 1101. Error on total polarization charges = 0.01340 SCF Done: E(RB3LYP) = -1755.11453652 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 753 NBasis= 759 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 753 NOA= 108 NOB= 108 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.13058860D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30994643D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 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= 2.2280, EpsInf= 2.1319) 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=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 2.75D+03 2.55D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 8.41D+02 4.56D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 1.06D+01 3.94D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.74D-02 2.41D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.45D-04 1.28D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.06D-07 5.87D-05. 82 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 7.81D-10 2.22D-06. 3 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.07D-12 1.06D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 1.08D-13 2.47D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 8.14D-14 2.07D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.61D-13 2.29D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.38D-13 2.36D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 2.40D-14 1.00D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 8.53D-14 1.58D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 1.41D-13 2.54D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 5.92D-14 1.37D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 5.06D-14 1.51D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 1.30D-14 6.46D-09. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 7.31D-14 1.79D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 7.10D-14 1.77D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 4.00D-14 1.51D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 7.52D-14 1.57D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 3.77D-14 1.23D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 5.79D-14 1.37D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 7.68D-14 1.58D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 3.47D-14 1.01D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 1.54D-13 2.77D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 3.89D-14 1.14D-08. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 7.05D-14 1.51D-08. 2 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 9.83D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 924 with 132 vectors. Isotropic polarizability for W= 0.000000 575.96 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 -- -88.93773 -24.69779 -24.69117 -19.17752 -14.41549 Alpha occ. eigenvalues -- -14.36342 -14.34961 -14.33412 -14.31763 -10.30285 Alpha occ. eigenvalues -- -10.28833 -10.27275 -10.26912 -10.26565 -10.26355 Alpha occ. eigenvalues -- -10.25012 -10.24974 -10.24971 -10.24488 -10.23401 Alpha occ. eigenvalues -- -10.23228 -10.22766 -10.22713 -10.22179 -10.22015 Alpha occ. eigenvalues -- -10.21913 -10.21305 -10.20229 -10.19371 -10.17694 Alpha occ. eigenvalues -- -8.02304 -5.98544 -5.98177 -5.97985 -1.23462 Alpha occ. eigenvalues -- -1.22433 -1.09726 -1.08667 -1.01835 -0.93608 Alpha occ. eigenvalues -- -0.92322 -0.90660 -0.88790 -0.86428 -0.85568 Alpha occ. eigenvalues -- -0.85277 -0.82489 -0.79357 -0.79179 -0.76628 Alpha occ. eigenvalues -- -0.75769 -0.73719 -0.69004 -0.68085 -0.65351 Alpha occ. eigenvalues -- -0.64749 -0.63439 -0.62739 -0.62146 -0.60990 Alpha occ. eigenvalues -- -0.59820 -0.58847 -0.57007 -0.56314 -0.54975 Alpha occ. eigenvalues -- -0.54307 -0.53371 -0.52250 -0.51688 -0.50979 Alpha occ. eigenvalues -- -0.49966 -0.48628 -0.48175 -0.47904 -0.47401 Alpha occ. eigenvalues -- -0.47062 -0.46439 -0.46088 -0.45276 -0.45074 Alpha occ. eigenvalues -- -0.44430 -0.44186 -0.43797 -0.43220 -0.42871 Alpha occ. eigenvalues -- -0.42528 -0.40778 -0.40438 -0.39691 -0.39312 Alpha occ. eigenvalues -- -0.38723 -0.38339 -0.38042 -0.36747 -0.35866 Alpha occ. eigenvalues -- -0.34625 -0.34226 -0.34183 -0.33371 -0.32727 Alpha occ. eigenvalues -- -0.30680 -0.29885 -0.29504 -0.28463 -0.27723 Alpha occ. eigenvalues -- -0.27348 -0.25424 -0.20674 Alpha virt. eigenvalues -- -0.17575 -0.09724 -0.05378 -0.04106 -0.02929 Alpha virt. eigenvalues -- -0.02620 -0.02115 -0.01982 -0.01303 -0.00971 Alpha virt. eigenvalues -- -0.00243 -0.00049 0.00726 0.00823 0.00998 Alpha virt. eigenvalues -- 0.01154 0.01771 0.01895 0.02262 0.02762 Alpha virt. eigenvalues -- 0.02802 0.03058 0.03351 0.03716 0.04082 Alpha virt. eigenvalues -- 0.04331 0.04786 0.04944 0.05554 0.05893 Alpha virt. eigenvalues -- 0.06041 0.06330 0.06606 0.06699 0.07046 Alpha virt. eigenvalues -- 0.07302 0.07524 0.07974 0.08087 0.08183 Alpha virt. eigenvalues -- 0.08718 0.08888 0.09266 0.09357 0.09726 Alpha virt. eigenvalues -- 0.09932 0.10155 0.10386 0.10520 0.10817 Alpha virt. eigenvalues -- 0.11094 0.11694 0.11804 0.11876 0.12068 Alpha virt. eigenvalues -- 0.12190 0.12308 0.12473 0.12767 0.12921 Alpha virt. eigenvalues -- 0.12968 0.13184 0.13264 0.13499 0.13742 Alpha virt. eigenvalues -- 0.13874 0.13955 0.14339 0.14591 0.14810 Alpha virt. eigenvalues -- 0.14917 0.15072 0.15356 0.15644 0.15822 Alpha virt. eigenvalues -- 0.16106 0.16305 0.16638 0.17016 0.17336 Alpha virt. eigenvalues -- 0.17438 0.17862 0.18061 0.18242 0.18324 Alpha virt. eigenvalues -- 0.18618 0.18785 0.18885 0.19334 0.19411 Alpha virt. eigenvalues -- 0.19858 0.20040 0.20232 0.20327 0.20688 Alpha virt. eigenvalues -- 0.20936 0.21331 0.21772 0.21893 0.22286 Alpha virt. eigenvalues -- 0.22498 0.22591 0.22799 0.23054 0.23270 Alpha virt. eigenvalues -- 0.23312 0.23912 0.24005 0.24165 0.24401 Alpha virt. eigenvalues -- 0.24825 0.24963 0.25015 0.25351 0.25513 Alpha virt. eigenvalues -- 0.25831 0.26088 0.26327 0.26403 0.26548 Alpha virt. eigenvalues -- 0.26906 0.27002 0.27201 0.27626 0.28011 Alpha virt. eigenvalues -- 0.28307 0.28439 0.28729 0.28782 0.29007 Alpha virt. eigenvalues -- 0.29574 0.29715 0.29902 0.30100 0.30332 Alpha virt. eigenvalues -- 0.30516 0.30739 0.30951 0.31109 0.31724 Alpha virt. eigenvalues -- 0.32030 0.32375 0.32549 0.32832 0.33382 Alpha virt. eigenvalues -- 0.33738 0.34045 0.34491 0.34749 0.34961 Alpha virt. eigenvalues -- 0.35212 0.35410 0.36088 0.36389 0.36501 Alpha virt. eigenvalues -- 0.36714 0.37261 0.37749 0.37876 0.38356 Alpha virt. eigenvalues -- 0.38734 0.39262 0.39502 0.40231 0.40916 Alpha virt. eigenvalues -- 0.41158 0.41321 0.41822 0.42248 0.42860 Alpha virt. eigenvalues -- 0.43279 0.43348 0.43990 0.44123 0.45210 Alpha virt. eigenvalues -- 0.45537 0.45579 0.46504 0.47177 0.47740 Alpha virt. eigenvalues -- 0.48300 0.49055 0.49418 0.50066 0.50288 Alpha virt. eigenvalues -- 0.51700 0.51853 0.52439 0.52819 0.53652 Alpha virt. eigenvalues -- 0.53919 0.54561 0.55544 0.55929 0.56547 Alpha virt. eigenvalues -- 0.56722 0.57192 0.58517 0.58830 0.59017 Alpha virt. eigenvalues -- 0.59500 0.59874 0.59980 0.60405 0.60803 Alpha virt. eigenvalues -- 0.61298 0.61716 0.61963 0.62265 0.62574 Alpha virt. eigenvalues -- 0.62771 0.63352 0.63608 0.63908 0.64257 Alpha virt. eigenvalues -- 0.64762 0.65616 0.65868 0.66410 0.66976 Alpha virt. eigenvalues -- 0.67193 0.67680 0.68161 0.68312 0.69000 Alpha virt. eigenvalues -- 0.69206 0.69860 0.70373 0.70611 0.70977 Alpha virt. eigenvalues -- 0.71324 0.71541 0.72014 0.72890 0.73581 Alpha virt. eigenvalues -- 0.73900 0.74409 0.75004 0.75095 0.76009 Alpha virt. eigenvalues -- 0.76521 0.76928 0.77319 0.77475 0.78545 Alpha virt. eigenvalues -- 0.78834 0.79311 0.79893 0.80284 0.80844 Alpha virt. eigenvalues -- 0.81247 0.82419 0.82513 0.83243 0.83950 Alpha virt. eigenvalues -- 0.84274 0.85481 0.86363 0.86615 0.87336 Alpha virt. eigenvalues -- 0.87804 0.88200 0.88361 0.88707 0.89371 Alpha virt. eigenvalues -- 0.89588 0.90005 0.90321 0.90672 0.91126 Alpha virt. eigenvalues -- 0.91650 0.92583 0.92806 0.93292 0.94097 Alpha virt. eigenvalues -- 0.94584 0.94956 0.95202 0.95635 0.96091 Alpha virt. eigenvalues -- 0.96466 0.97266 0.97501 0.98014 0.98337 Alpha virt. eigenvalues -- 0.99318 0.99899 1.00279 1.00308 1.01471 Alpha virt. eigenvalues -- 1.01866 1.02549 1.02949 1.03780 1.03954 Alpha virt. eigenvalues -- 1.04406 1.04760 1.05894 1.06186 1.06434 Alpha virt. eigenvalues -- 1.06980 1.07780 1.08439 1.08847 1.10711 Alpha virt. eigenvalues -- 1.11194 1.11638 1.12992 1.13164 1.14249 Alpha virt. eigenvalues -- 1.14325 1.14879 1.16416 1.18584 1.18648 Alpha virt. eigenvalues -- 1.19137 1.20790 1.22626 1.22840 1.23707 Alpha virt. eigenvalues -- 1.25628 1.26563 1.26779 1.27143 1.28446 Alpha virt. eigenvalues -- 1.28923 1.30628 1.30921 1.31762 1.32121 Alpha virt. eigenvalues -- 1.33795 1.35246 1.36567 1.37657 1.38551 Alpha virt. eigenvalues -- 1.39130 1.40152 1.41163 1.43795 1.44909 Alpha virt. eigenvalues -- 1.45048 1.45922 1.46410 1.46881 1.47349 Alpha virt. eigenvalues -- 1.47990 1.48295 1.48741 1.49632 1.50660 Alpha virt. eigenvalues -- 1.50876 1.52111 1.52295 1.53298 1.53826 Alpha virt. eigenvalues -- 1.54592 1.55202 1.56238 1.57486 1.58338 Alpha virt. eigenvalues -- 1.58874 1.59267 1.60055 1.60319 1.61254 Alpha virt. eigenvalues -- 1.61934 1.63030 1.63340 1.63608 1.64340 Alpha virt. eigenvalues -- 1.65395 1.66230 1.66708 1.67273 1.68056 Alpha virt. eigenvalues -- 1.68666 1.68874 1.70103 1.70450 1.71559 Alpha virt. eigenvalues -- 1.72478 1.72874 1.73242 1.73778 1.74037 Alpha virt. eigenvalues -- 1.74334 1.74739 1.75599 1.76472 1.77969 Alpha virt. eigenvalues -- 1.79115 1.79736 1.80209 1.81981 1.82585 Alpha virt. eigenvalues -- 1.82847 1.83686 1.85393 1.85674 1.87334 Alpha virt. eigenvalues -- 1.87710 1.89290 1.89458 1.91604 1.91900 Alpha virt. eigenvalues -- 1.92193 1.93153 1.93471 1.93937 1.94500 Alpha virt. eigenvalues -- 1.95123 1.95512 1.96628 1.97209 1.97273 Alpha virt. eigenvalues -- 1.98393 1.98758 2.00751 2.02064 2.03019 Alpha virt. eigenvalues -- 2.03778 2.03888 2.05895 2.06240 2.06743 Alpha virt. eigenvalues -- 2.07056 2.07593 2.07803 2.08688 2.09212 Alpha virt. eigenvalues -- 2.09872 2.10649 2.11405 2.13141 2.14023 Alpha virt. eigenvalues -- 2.14424 2.18230 2.19594 2.21549 2.22065 Alpha virt. eigenvalues -- 2.23180 2.24516 2.25500 2.27874 2.28959 Alpha virt. eigenvalues -- 2.29354 2.30117 2.30412 2.31453 2.32068 Alpha virt. eigenvalues -- 2.33492 2.34419 2.36855 2.38614 2.39017 Alpha virt. eigenvalues -- 2.41469 2.41616 2.41983 2.42722 2.43905 Alpha virt. eigenvalues -- 2.45044 2.46064 2.47913 2.49989 2.51722 Alpha virt. eigenvalues -- 2.55800 2.57759 2.58881 2.58992 2.59171 Alpha virt. eigenvalues -- 2.60157 2.60526 2.61577 2.62517 2.62901 Alpha virt. eigenvalues -- 2.64368 2.65878 2.65966 2.66416 2.66846 Alpha virt. eigenvalues -- 2.67936 2.68658 2.69099 2.70432 2.70675 Alpha virt. eigenvalues -- 2.71109 2.72275 2.73148 2.73159 2.75585 Alpha virt. eigenvalues -- 2.76166 2.76333 2.77445 2.77756 2.78198 Alpha virt. eigenvalues -- 2.78853 2.79344 2.80365 2.82182 2.82711 Alpha virt. eigenvalues -- 2.83714 2.84639 2.85170 2.86387 2.87042 Alpha virt. eigenvalues -- 2.88065 2.88228 2.89792 2.90723 2.91633 Alpha virt. eigenvalues -- 2.92171 2.92844 2.94952 2.96346 2.96548 Alpha virt. eigenvalues -- 2.96894 2.98530 2.99377 3.01229 3.01888 Alpha virt. eigenvalues -- 3.04112 3.05819 3.06089 3.06985 3.07510 Alpha virt. eigenvalues -- 3.09279 3.10143 3.10775 3.11357 3.12360 Alpha virt. eigenvalues -- 3.13472 3.14289 3.17853 3.18808 3.19024 Alpha virt. eigenvalues -- 3.19280 3.20280 3.23616 3.25301 3.26103 Alpha virt. eigenvalues -- 3.30329 3.32966 3.35021 3.37683 3.41361 Alpha virt. eigenvalues -- 3.42560 3.45053 3.46300 3.50080 3.51659 Alpha virt. eigenvalues -- 3.54164 3.56073 3.57229 3.59990 3.63154 Alpha virt. eigenvalues -- 3.65973 3.66467 3.67161 3.71245 3.74353 Alpha virt. eigenvalues -- 3.78255 3.80311 3.80945 3.82550 3.84180 Alpha virt. eigenvalues -- 3.85416 3.86408 3.89008 3.89389 3.91470 Alpha virt. eigenvalues -- 3.93796 3.95121 3.95636 3.96917 3.97291 Alpha virt. eigenvalues -- 3.98320 3.99971 4.00657 4.04114 4.04871 Alpha virt. eigenvalues -- 4.07886 4.10459 4.12247 4.13041 4.13771 Alpha virt. eigenvalues -- 4.16782 4.18649 4.23637 4.27438 4.42226 Alpha virt. eigenvalues -- 4.47310 4.54819 4.60468 4.64384 4.80470 Alpha virt. eigenvalues -- 4.80959 4.83265 4.85651 4.87512 5.07121 Alpha virt. eigenvalues -- 5.11544 5.19269 5.43144 5.44349 5.68691 Alpha virt. eigenvalues -- 6.34154 6.40879 6.44860 6.52056 6.69597 Alpha virt. eigenvalues -- 6.79302 8.00630 17.25204 17.48176 17.51445 Alpha virt. eigenvalues -- 23.50089 23.56909 23.69193 23.75279 23.79467 Alpha virt. eigenvalues -- 23.86056 23.86844 23.90457 23.91953 23.93757 Alpha virt. eigenvalues -- 23.94627 23.96280 23.97562 23.99947 24.04276 Alpha virt. eigenvalues -- 24.05300 24.07809 24.08791 24.14547 24.17476 Alpha virt. eigenvalues -- 24.44455 35.47334 35.53376 35.62122 35.68217 Alpha virt. eigenvalues -- 35.87796 49.95051 66.79807 66.83875 189.18467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.846634 -0.000220 -0.000334 0.080735 -0.084454 -0.001927 2 F -0.000220 9.163599 0.000448 -0.000034 0.001733 0.000186 3 F -0.000334 0.000448 9.092593 -0.002655 -0.002884 -0.000115 4 O 0.080735 -0.000034 -0.002655 7.920979 0.199681 0.003673 5 H -0.084454 0.001733 -0.002884 0.199681 0.584315 -0.000341 6 N -0.001927 0.000186 -0.000115 0.003673 -0.000341 6.623661 7 N 0.008367 0.000267 -0.008154 0.015005 -0.011389 -0.035007 8 N 0.048227 -0.000250 0.001312 0.069985 -0.041562 0.010139 9 N 0.165943 -0.000006 -0.003569 0.002566 -0.002942 -0.000095 10 N 0.000027 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000242 -0.001255 -0.001331 -0.003496 -0.000155 0.272221 12 C 0.012632 -0.001206 0.000723 -0.007729 0.006592 0.362448 13 C -0.224571 0.000724 0.041434 -0.457239 0.221831 0.018756 14 C -0.323977 0.015305 -0.148972 0.603035 -0.049003 0.056476 15 C 0.227817 -0.054799 -0.730653 0.086753 -0.032283 -0.037775 16 C -0.116992 -0.241019 -0.004461 0.088182 -0.088628 -0.011687 17 C -0.112239 0.490337 -0.014850 0.034194 -0.060104 0.011272 18 C -0.005049 -0.189264 0.067386 0.006777 0.016150 -0.001734 19 C 0.088501 0.024032 -0.258850 0.067258 -0.045763 0.000172 20 C 0.255922 -0.008802 0.856099 0.054205 -0.037448 -0.004222 21 C -0.600323 0.004717 0.137058 -0.115374 0.011132 0.022762 22 C -1.529869 -0.000054 0.090948 -0.443009 0.115536 0.019410 23 C -5.039630 0.000035 0.001003 0.012571 0.010282 -0.000257 24 C 3.586563 -0.000058 -0.008303 -0.092475 0.083267 0.000593 25 C 0.426447 0.000001 -0.000426 -0.000237 0.009027 0.000007 26 C -0.534859 0.000000 0.000012 -0.002724 0.007733 0.000002 27 C -0.285266 0.000000 0.000006 -0.000075 0.000926 -0.000000 28 C -0.028479 -0.000000 -0.000006 0.000024 0.000001 0.000000 29 C 0.106758 -0.000000 -0.000066 0.000480 -0.001737 -0.000001 30 C 0.716352 -0.000003 0.000087 0.004059 -0.006387 -0.000008 31 C -0.019217 -0.000000 -0.000000 0.000002 0.000007 -0.000000 32 H 0.000155 -0.000131 -0.000092 -0.000198 0.000266 -0.075306 33 H 0.001820 -0.000082 -0.000037 -0.003883 -0.000989 -0.057269 34 H 0.015535 -0.024123 0.001747 0.011020 -0.045432 0.002493 35 H 0.000043 -0.006951 0.004150 -0.000238 -0.000516 -0.000177 36 H 0.021825 -0.000326 0.014223 0.024290 0.011088 -0.000884 37 H -0.242981 0.000001 -0.000006 -0.000506 -0.002557 0.000001 38 H 0.051042 -0.000000 0.000004 0.000045 0.000406 -0.000000 39 H -0.001807 -0.000000 -0.000000 0.000001 0.000000 -0.000000 40 H -0.000977 0.000000 0.000002 -0.000001 0.000008 -0.000000 41 H 0.009619 -0.000000 0.000040 0.000085 -0.000085 0.000002 42 H -0.010946 0.000086 -0.025209 0.002453 -0.004797 0.008503 43 H -0.040465 0.000009 0.008719 0.002551 0.003510 0.000182 7 8 9 10 11 12 1 S 0.008367 0.048227 0.165943 0.000027 0.000242 0.012632 2 F 0.000267 -0.000250 -0.000006 0.000000 -0.001255 -0.001206 3 F -0.008154 0.001312 -0.003569 0.000000 -0.001331 0.000723 4 O 0.015005 0.069985 0.002566 -0.000000 -0.003496 -0.007729 5 H -0.011389 -0.041562 -0.002942 -0.000000 -0.000155 0.006592 6 N -0.035007 0.010139 -0.000095 -0.000000 0.272221 0.362448 7 N 6.992363 0.084930 0.001506 0.000000 0.181803 0.028657 8 N 0.084930 8.165682 0.003073 0.000000 -0.224921 0.253234 9 N 0.001506 0.003073 7.095837 0.000005 0.000174 0.003270 10 N 0.000000 0.000000 0.000005 6.946527 -0.000000 -0.000000 11 C 0.181803 -0.224921 0.000174 -0.000000 5.558394 -0.268490 12 C 0.028657 0.253234 0.003270 -0.000000 -0.268490 5.944279 13 C 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0.000002 0.000134 0.184572 0.037430 0.000001 0.000106 30 C 0.000043 0.001552 0.498145 0.004397 0.000003 0.000780 31 C 0.000000 -0.000000 -0.003530 -0.870593 0.000000 0.000000 32 H -0.083376 0.014015 -0.000003 -0.000000 0.445377 0.021066 33 H 0.011854 -0.102922 -0.000305 -0.000000 0.027623 0.430073 34 H 0.002914 0.018573 0.000785 -0.000000 0.010223 -0.015290 35 H 0.002068 -0.000582 0.000058 -0.000000 0.000114 0.000317 36 H -0.000476 -0.006682 -0.067798 0.000007 0.001183 -0.003359 37 H 0.000038 0.000218 -0.008197 0.000006 0.000029 -0.000022 38 H -0.000004 -0.000034 0.003845 -0.000406 0.000000 -0.000010 39 H 0.000000 0.000000 -0.000084 0.001220 -0.000000 0.000000 40 H 0.000000 -0.000003 -0.000652 0.001206 -0.000000 -0.000000 41 H -0.000013 0.000163 0.009401 -0.000648 0.000003 0.000012 42 H 0.005496 -0.042636 -0.007124 -0.000000 0.004383 -0.015307 43 H -0.012384 -0.013279 0.004540 0.000000 -0.008149 0.000501 13 14 15 16 17 18 1 S -0.224571 -0.323977 0.227817 -0.116992 -0.112239 -0.005049 2 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23 C -0.021119 -0.093670 0.488949 0.853763 18.491248 -6.807344 24 C -0.083715 0.049194 0.952350 -6.824885 -6.807344 17.550348 25 C -0.013009 0.023805 -0.020735 -0.335069 -1.177429 1.073981 26 C -0.003639 -0.002150 0.225309 -1.787465 1.100347 -0.420763 27 C 0.000092 -0.001710 0.024667 0.622164 -0.419862 0.118387 28 C 0.000231 0.002510 -0.028734 -0.119742 -0.203223 -0.735742 29 C 0.004873 -0.009461 0.100311 -0.357099 0.296598 0.071920 30 C 0.015388 0.030908 -0.398936 0.026439 -2.457920 0.218991 31 C 0.000003 0.000019 -0.002826 0.037011 -0.017442 0.350967 32 H 0.006062 -0.004631 0.001074 0.000756 0.000030 0.000043 33 H -0.005130 0.010364 0.010503 0.003575 -0.002390 0.001256 34 H 0.071106 0.070009 0.054820 0.033278 0.004236 -0.011173 35 H -0.078855 0.128585 -0.003390 -0.004321 0.000006 -0.000339 36 H 0.119904 0.172706 0.257596 0.084474 -0.034118 -0.047954 37 H 0.000649 0.000257 0.006887 0.170852 0.633256 -0.251369 38 H -0.000190 -0.000043 0.002994 -0.081974 -0.062438 -0.002261 39 H 0.000007 -0.000005 0.000005 0.007448 0.015950 0.003715 40 H -0.000186 -0.000349 0.002414 0.003733 0.005396 0.002027 41 H 0.003250 0.004856 -0.007373 -0.015669 0.004511 0.023152 42 H 0.005063 0.013041 0.182721 0.121064 0.001838 0.018311 43 H -0.022709 -0.114358 -0.137604 -0.094996 0.045917 -0.057244 25 26 27 28 29 30 1 S 0.426447 -0.534859 -0.285266 -0.028479 0.106758 0.716352 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000426 0.000012 0.000006 -0.000006 -0.000066 0.000087 4 O -0.000237 -0.002724 -0.000075 0.000024 0.000480 0.004059 5 H 0.009027 0.007733 0.000926 0.000001 -0.001737 -0.006387 6 N 0.000007 0.000002 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000030 -0.000008 0.000002 0.000000 0.000002 0.000043 8 N -0.001179 -0.000390 0.000016 0.000007 0.000134 0.001552 9 N -0.442425 -0.238507 -0.053546 0.008456 0.184572 0.498145 10 N 0.044957 0.046147 -0.041045 1.029971 0.037430 0.004397 11 C 0.000023 0.000031 -0.000000 0.000001 0.000001 0.000003 12 C -0.000519 -0.000242 0.000000 0.000003 0.000106 0.000780 13 C 0.000097 -0.001227 -0.003060 -0.000317 0.000040 -0.015870 14 C -0.194446 -0.131167 0.042369 -0.011450 0.048023 0.049180 15 C 0.049525 0.031929 0.005099 0.000003 0.005210 -0.005869 16 C -0.017713 -0.000056 0.001416 -0.000210 0.002857 -0.006096 17 C -0.006204 -0.000670 0.000147 -0.000149 0.000627 -0.003509 18 C 0.002685 0.000657 0.000031 0.000095 -0.000418 0.000504 19 C -0.013009 -0.003639 0.000092 0.000231 0.004873 0.015388 20 C 0.023805 -0.002150 -0.001710 0.002510 -0.009461 0.030908 21 C -0.020735 0.225309 0.024667 -0.028734 0.100311 -0.398936 22 C -0.335069 -1.787465 0.622164 -0.119742 -0.357099 0.026439 23 C -1.177429 1.100347 -0.419862 -0.203223 0.296598 -2.457920 24 C 1.073981 -0.420763 0.118387 -0.735742 0.071920 0.218991 25 C 9.881237 1.249180 -2.529468 0.556832 -1.895844 0.551810 26 C 1.249180 9.663055 -0.480264 0.788096 -0.851236 -0.886329 27 C -2.529468 -0.480264 11.644616 -1.084540 -2.065272 -0.493339 28 C 0.556832 0.788096 -1.084540 16.006455 0.186779 -0.061223 29 C -1.895844 -0.851236 -2.065272 0.186779 11.800264 -1.049913 30 C 0.551810 -0.886329 -0.493339 -0.061223 -1.049913 9.495037 31 C -2.056260 -1.685194 1.396502 -12.354394 -0.455722 -0.292019 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000141 -0.000029 -0.000002 -0.000002 -0.000009 0.000002 34 H -0.001363 -0.000498 -0.000077 0.000030 0.000074 0.000647 35 H 0.000048 0.000007 0.000002 0.000000 -0.000012 -0.000027 36 H 0.065169 0.011393 0.005885 -0.000863 -0.039749 -0.029160 37 H -0.086222 -0.010165 0.041205 0.001454 -0.000495 -0.069037 38 H -0.040113 0.517679 0.013861 -0.008794 -0.048779 0.005839 39 H 0.067770 -0.038446 0.255551 0.008138 0.081979 0.013330 40 H 0.050758 0.030458 0.062880 -0.024842 0.283222 -0.033557 41 H -0.098582 -0.023359 -0.042055 -0.042037 0.076687 0.430653 42 H -0.000376 0.000504 -0.000243 -0.000048 -0.000370 -0.001488 43 H -0.002761 0.000157 0.000471 -0.000259 0.000098 -0.004160 31 32 33 34 35 36 1 S -0.019217 0.000155 0.001820 0.015535 0.000043 0.021825 2 F -0.000000 -0.000131 -0.000082 -0.024123 -0.006951 -0.000326 3 F -0.000000 -0.000092 -0.000037 0.001747 0.004150 0.014223 4 O 0.000002 -0.000198 -0.003883 0.011020 -0.000238 0.024290 5 H 0.000007 0.000266 -0.000989 -0.045432 -0.000516 0.011088 6 N -0.000000 -0.075306 -0.057269 0.002493 -0.000177 -0.000884 7 N 0.000000 -0.083376 0.011854 0.002914 0.002068 -0.000476 8 N -0.000000 0.014015 -0.102922 0.018573 -0.000582 -0.006682 9 N -0.003530 -0.000003 -0.000305 0.000785 0.000058 -0.067798 10 N -0.870593 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.445377 0.027623 0.010223 0.000114 0.001183 12 C 0.000000 0.021066 0.430073 -0.015290 0.000317 -0.003359 13 C 0.000055 0.010406 -0.004553 -0.081390 -0.002203 -0.030064 14 C -0.000418 -0.004873 0.015494 -0.108513 -0.010461 -0.234712 15 C -0.000227 0.001845 0.019488 -0.217775 -0.009857 -0.069139 16 C 0.000036 0.000286 -0.012382 0.441548 -0.098357 -0.037350 17 C 0.000001 -0.006715 -0.012703 0.058256 -0.248880 -0.025908 18 C 0.000001 -0.004355 0.001345 -0.075999 0.544052 0.012910 19 C 0.000003 0.006062 -0.005130 0.071106 -0.078855 0.119904 20 C 0.000019 -0.004631 0.010364 0.070009 0.128585 0.172706 21 C -0.002826 0.001074 0.010503 0.054820 -0.003390 0.257596 22 C 0.037011 0.000756 0.003575 0.033278 -0.004321 0.084474 23 C -0.017442 0.000030 -0.002390 0.004236 0.000006 -0.034118 24 C 0.350967 0.000043 0.001256 -0.011173 -0.000339 -0.047954 25 C -2.056260 0.000001 0.000141 -0.001363 0.000048 0.065169 26 C -1.685194 0.000001 -0.000029 -0.000498 0.000007 0.011393 27 C 1.396502 -0.000000 -0.000002 -0.000077 0.000002 0.005885 28 C -12.354394 0.000000 -0.000002 0.000030 0.000000 -0.000863 29 C -0.455722 0.000000 -0.000009 0.000074 -0.000012 -0.039749 30 C -0.292019 0.000001 0.000002 0.000647 -0.000027 -0.029160 31 C 23.884937 0.000000 -0.000000 0.000001 -0.000000 -0.000939 32 H 0.000000 0.486602 0.000508 -0.000441 -0.000230 0.000233 33 H -0.000000 0.000508 0.490134 -0.002642 0.000018 -0.000423 34 H 0.000001 -0.000441 -0.002642 0.607514 -0.001335 -0.008342 35 H -0.000000 -0.000230 0.000018 -0.001335 0.560723 0.000110 36 H -0.000939 0.000233 -0.000423 -0.008342 0.000110 0.578797 37 H 0.004173 -0.000000 -0.000210 0.000665 -0.000003 0.000188 38 H 0.033430 0.000000 0.000017 -0.000066 0.000000 -0.000096 39 H -0.123833 -0.000000 -0.000000 -0.000000 -0.000000 0.000006 40 H -0.089629 -0.000000 0.000000 -0.000003 0.000000 0.001031 41 H 0.038610 0.000000 0.000002 0.000093 -0.000019 -0.012309 42 H 0.000016 -0.000678 0.002123 0.007353 -0.001016 -0.031229 43 H -0.000008 0.000410 -0.008933 -0.004259 0.000248 -0.001831 37 38 39 40 41 42 1 S -0.242981 0.051042 -0.001807 -0.000977 0.009619 -0.010946 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000086 3 F -0.000006 0.000004 -0.000000 0.000002 0.000040 -0.025209 4 O -0.000506 0.000045 0.000001 -0.000001 0.000085 0.002453 5 H -0.002557 0.000406 0.000000 0.000008 -0.000085 -0.004797 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008503 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000013 0.005496 8 N 0.000218 -0.000034 0.000000 -0.000003 0.000163 -0.042636 9 N -0.008197 0.003845 -0.000084 -0.000652 0.009401 -0.007124 10 N 0.000006 -0.000406 0.001220 0.001206 -0.000648 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000003 0.004383 12 C -0.000022 -0.000010 0.000000 -0.000000 0.000012 -0.015307 13 C -0.007018 0.001578 -0.000042 0.000057 0.000137 0.283620 14 C 0.008106 -0.004608 0.000406 0.000843 -0.008423 -0.053853 15 C -0.008753 0.000686 -0.000010 0.000380 -0.008126 -0.153965 16 C 0.005075 -0.000707 0.000011 0.000044 -0.001313 -0.007631 17 C 0.001160 -0.000138 0.000002 0.000025 -0.001031 0.014568 18 C -0.000180 0.000021 -0.000001 -0.000018 0.000178 -0.005767 19 C 0.000649 -0.000190 0.000007 -0.000186 0.003250 0.005063 20 C 0.000257 -0.000043 -0.000005 -0.000349 0.004856 0.013041 21 C 0.006887 0.002994 0.000005 0.002414 -0.007373 0.182721 22 C 0.170852 -0.081974 0.007448 0.003733 -0.015669 0.121064 23 C 0.633256 -0.062438 0.015950 0.005396 0.004511 0.001838 24 C -0.251369 -0.002261 0.003715 0.002027 0.023152 0.018311 25 C -0.086222 -0.040113 0.067770 0.050758 -0.098582 -0.000376 26 C -0.010165 0.517679 -0.038446 0.030458 -0.023359 0.000504 27 C 0.041205 0.013861 0.255551 0.062880 -0.042055 -0.000243 28 C 0.001454 -0.008794 0.008138 -0.024842 -0.042037 -0.000048 29 C -0.000495 -0.048779 0.081979 0.283222 0.076687 -0.000370 30 C -0.069037 0.005839 0.013330 -0.033557 0.430653 -0.001488 31 C 0.004173 0.033430 -0.123833 -0.089629 0.038610 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000678 33 H -0.000210 0.000017 -0.000000 0.000000 0.000002 0.002123 34 H 0.000665 -0.000066 -0.000000 -0.000003 0.000093 0.007353 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001016 36 H 0.000188 -0.000096 0.000006 0.001031 -0.012309 -0.031229 37 H 0.466483 -0.034800 0.005511 -0.000527 0.002596 0.000109 38 H -0.034800 0.614960 -0.038858 0.004252 -0.008172 -0.000032 39 H 0.005511 -0.038858 0.508667 -0.004442 0.003888 0.000000 40 H -0.000527 0.004252 -0.004442 0.502033 -0.027937 -0.000023 41 H 0.002596 -0.008172 0.003888 -0.027937 0.502691 0.000634 42 H 0.000109 -0.000032 0.000000 -0.000023 0.000634 0.474116 43 H -0.000130 0.000215 -0.000006 0.000047 -0.000826 -0.031018 43 1 S -0.040465 2 F 0.000009 3 F 0.008719 4 O 0.002551 5 H 0.003510 6 N 0.000182 7 N -0.012384 8 N -0.013279 9 N 0.004540 10 N 0.000000 11 C -0.008149 12 C 0.000501 13 C 0.523148 14 C 0.119385 15 C -0.007418 16 C 0.042376 17 C 0.029225 18 C -0.005690 19 C -0.022709 20 C -0.114358 21 C -0.137604 22 C -0.094996 23 C 0.045917 24 C -0.057244 25 C -0.002761 26 C 0.000157 27 C 0.000471 28 C -0.000259 29 C 0.000098 30 C -0.004160 31 C -0.000008 32 H 0.000410 33 H -0.008933 34 H -0.004259 35 H 0.000248 36 H -0.001831 37 H -0.000130 38 H 0.000215 39 H -0.000006 40 H 0.000047 41 H -0.000826 42 H -0.031018 43 H 0.533091 Mulliken charges: 1 1 S -0.466623 2 F -0.172897 3 F -0.107019 4 O -0.160737 5 H 0.235965 6 N -0.186154 7 N -0.096700 8 N 0.103401 9 N 0.271118 10 N -0.193080 11 C -0.114820 12 C 0.020771 13 C -0.641180 14 C 0.743239 15 C 1.422236 16 C -0.077281 17 C -0.577578 18 C -0.052983 19 C -0.054164 20 C -1.224199 21 C -0.469747 22 C 0.168885 23 C 0.723430 24 C -0.935724 25 C 0.866848 26 C -0.573312 27 C -0.736471 28 C 2.115967 29 C -0.512862 30 C -0.249296 31 C -1.773518 32 H 0.191893 33 H 0.188556 34 H 0.185799 35 H 0.227221 36 H 0.300695 37 H 0.374260 38 H 0.081648 39 H 0.233929 40 H 0.232331 41 H 0.186714 42 H 0.247752 43 H 0.253687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.466623 2 F -0.172897 3 F -0.107019 4 O 0.075228 6 N -0.186154 7 N -0.096700 8 N 0.103401 9 N 0.271118 10 N -0.193080 11 C 0.077073 12 C 0.209327 13 C -0.139741 14 C 0.743239 15 C 1.422236 16 C 0.108518 17 C -0.577578 18 C 0.174239 19 C -0.054164 20 C -1.224199 21 C -0.169052 22 C 0.168885 23 C 1.097691 24 C -0.935724 25 C 0.866848 26 C -0.491664 27 C -0.502542 28 C 2.115967 29 C -0.280532 30 C -0.062582 31 C -1.773518 APT charges: 1 1 S 0.368034 2 F -0.789767 3 F -0.360825 4 O -0.462186 5 H 0.194416 6 N -0.561045 7 N -0.280288 8 N -0.411690 9 N -0.046402 10 N -0.550687 11 C 0.266359 12 C 0.408714 13 C 0.533491 14 C 0.073794 15 C 0.271246 16 C -0.220200 17 C 0.781776 18 C 0.438128 19 C -0.701489 20 C 0.145978 21 C 0.429866 22 C -0.013650 23 C -0.576300 24 C -0.002079 25 C 0.149746 26 C -0.154487 27 C 0.035978 28 C -0.039561 29 C -0.018804 30 C -0.183224 31 C 0.423123 32 H 0.081405 33 H 0.107083 34 H 0.098231 35 H 0.003732 36 H 0.069802 37 H 0.146457 38 H 0.084982 39 H 0.060520 40 H 0.063948 41 H 0.101341 42 H 0.047640 43 H -0.013102 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.368034 2 F -0.789767 3 F -0.360825 4 O -0.267770 6 N -0.561045 7 N -0.280288 8 N -0.411690 9 N -0.046402 10 N -0.550687 11 C 0.347764 12 C 0.515797 13 C 0.568029 14 C 0.073794 15 C 0.271246 16 C -0.121969 17 C 0.781776 18 C 0.441860 19 C -0.701489 20 C 0.145978 21 C 0.499668 22 C -0.013650 23 C -0.429843 24 C -0.002079 25 C 0.149746 26 C -0.069506 27 C 0.096498 28 C -0.039561 29 C 0.045143 30 C -0.081883 31 C 0.423123 Electronic spatial extent (au): = 102050.9374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0758 Y= -8.4797 Z= 5.7424 Tot= 10.2414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.9330 YY= -310.4925 ZZ= -189.6233 XY= -9.8799 XZ= 33.5371 YZ= -35.5536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.0833 YY= -80.4762 ZZ= 40.3929 XY= -9.8799 XZ= 33.5371 YZ= -35.5536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.8940 YYY= -5689.1306 ZZZ= -5231.1957 XYY= -560.4540 XXY= -1446.4040 XXZ= -1199.1039 XZZ= 10.1028 YZZ= -2309.6251 YYZ= -2041.0456 XYZ= 162.3922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8201.0579 YYYY= -82550.8411 ZZZZ= -111510.6765 XXXY= -8585.7138 XXXZ= -5598.3552 YYYX= -10781.8511 YYYZ= -38435.5634 ZZZX= -1556.8877 ZZZY= -51601.5658 XXYY= -12853.8450 XXZZ= -12920.3635 YYZZ= -35711.2403 XXYZ= -9376.7477 YYXZ= -1287.2342 ZZXY= -377.3867 N-N= 2.788089459570D+03 E-N=-9.688922262976D+03 KE= 1.749277138897D+03 Exact polarizability: 262.407 -49.969 472.153 -5.369-206.311 993.307 Approx polarizability: 409.807-278.6491566.672 318.538********2651.021 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 --- -2.8391 -0.0015 -0.0011 0.0003 2.1097 5.3974 Low frequencies --- 13.8755 16.4777 25.3025 Diagonal vibrational polarizability: 221.0588890 139.5497134 199.7061252 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.7835 16.4634 25.2979 Red. masses -- 7.6730 4.3220 8.6263 Frc consts -- 0.0009 0.0007 0.0033 IR Inten -- 0.5051 0.0603 2.3052 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 -0.03 0.00 -0.01 0.24 0.03 0.06 2 9 -0.16 0.00 0.24 0.05 -0.06 -0.06 0.05 0.07 -0.11 3 9 0.11 -0.02 -0.02 -0.07 0.01 0.00 -0.04 0.04 0.01 4 8 0.12 -0.02 0.00 0.00 0.00 0.00 -0.10 0.04 0.00 5 1 0.12 -0.03 0.01 0.01 -0.01 -0.01 -0.12 0.06 0.09 6 7 -0.04 0.02 -0.11 0.05 0.04 0.03 -0.14 -0.13 0.03 7 7 -0.03 0.01 -0.09 0.00 0.04 0.03 -0.06 -0.09 -0.03 8 7 0.03 0.01 -0.08 0.01 0.03 0.02 -0.08 -0.06 -0.00 9 7 0.10 -0.01 -0.00 -0.03 -0.00 -0.00 0.03 0.02 0.02 10 7 -0.18 0.04 -0.08 0.10 0.00 0.03 -0.25 -0.07 -0.02 11 6 -0.07 0.02 -0.11 0.03 0.04 0.03 -0.09 -0.14 -0.02 12 6 0.02 0.01 -0.10 0.03 0.04 0.03 -0.13 -0.08 0.03 13 6 0.09 -0.01 -0.06 -0.02 0.03 0.02 -0.06 -0.01 -0.01 14 6 0.11 -0.02 0.00 -0.02 0.01 0.00 -0.07 0.04 -0.01 15 6 0.05 -0.02 0.06 -0.02 -0.01 -0.01 -0.04 0.05 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 0.05 -0.05 17 6 -0.09 -0.01 0.17 0.02 -0.05 -0.04 0.03 0.06 -0.08 18 6 -0.08 -0.01 0.18 -0.01 -0.05 -0.05 0.05 0.06 -0.09 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 0.03 0.05 -0.06 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.01 -0.02 0.05 -0.02 21 6 0.15 -0.02 0.01 -0.03 0.01 -0.00 -0.05 0.05 -0.00 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.03 0.03 23 6 -0.00 -0.00 -0.02 -0.03 -0.00 -0.01 0.28 0.01 0.07 24 6 0.03 -0.00 -0.01 -0.03 -0.00 -0.00 0.14 0.01 0.05 25 6 -0.00 0.00 -0.03 -0.02 -0.00 0.00 0.09 0.00 0.04 26 6 -0.16 -0.00 -0.05 -0.23 -0.03 -0.04 -0.03 -0.02 0.01 27 6 -0.20 0.01 -0.07 -0.20 -0.03 -0.04 -0.10 -0.04 -0.01 28 6 -0.09 0.02 -0.05 0.04 0.00 0.02 -0.06 -0.03 0.01 29 6 0.07 0.03 -0.03 0.25 0.02 0.07 0.07 -0.01 0.05 30 6 0.11 0.02 -0.01 0.22 0.02 0.06 0.14 0.00 0.06 31 6 -0.14 0.03 -0.07 0.07 0.00 0.02 -0.16 -0.05 -0.00 32 1 -0.13 0.03 -0.11 0.04 0.04 0.03 -0.09 -0.17 -0.03 33 1 0.06 0.01 -0.10 0.04 0.04 0.03 -0.15 -0.06 0.06 34 1 -0.04 -0.01 0.12 0.04 -0.03 -0.03 -0.02 0.05 -0.04 35 1 -0.13 -0.00 0.24 -0.01 -0.06 -0.06 0.09 0.07 -0.12 36 1 0.19 -0.02 0.02 -0.04 0.01 -0.00 -0.12 0.05 -0.02 37 1 -0.05 -0.00 -0.03 -0.02 -0.00 -0.01 0.41 0.00 0.10 38 1 -0.25 -0.01 -0.06 -0.42 -0.05 -0.09 -0.08 -0.02 -0.01 39 1 -0.32 0.00 -0.08 -0.36 -0.04 -0.08 -0.21 -0.05 -0.03 40 1 0.15 0.04 -0.02 0.44 0.04 0.11 0.11 -0.01 0.06 41 1 0.23 0.02 0.00 0.38 0.04 0.09 0.23 0.02 0.09 42 1 0.09 -0.01 -0.07 -0.03 0.03 0.02 -0.04 -0.01 -0.05 43 1 0.13 -0.01 -0.09 -0.01 0.04 0.03 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 29.4031 39.4622 43.0780 Red. masses -- 7.4717 7.1479 9.3391 Frc consts -- 0.0038 0.0066 0.0102 IR Inten -- 0.8373 1.2430 1.9731 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.07 -0.06 0.10 -0.04 0.02 0.06 -0.12 0.01 2 9 -0.13 0.01 0.09 -0.23 0.07 0.09 0.06 0.15 -0.10 3 9 -0.01 0.07 -0.08 0.06 -0.05 -0.10 -0.13 -0.00 0.21 4 8 0.04 0.07 -0.01 -0.09 -0.03 -0.05 -0.03 -0.03 -0.08 5 1 0.05 0.05 -0.05 -0.10 -0.02 0.01 -0.03 -0.03 -0.05 6 7 0.23 -0.21 0.20 0.13 0.06 0.04 0.18 -0.01 0.06 7 7 -0.07 -0.13 -0.10 0.24 0.04 0.14 -0.14 -0.02 -0.03 8 7 0.05 -0.02 0.03 0.01 -0.01 0.05 0.01 -0.01 0.01 9 7 -0.01 0.05 -0.03 -0.09 -0.03 -0.03 -0.02 -0.12 -0.02 10 7 0.03 -0.12 0.03 0.02 0.06 -0.04 0.04 0.26 -0.14 11 6 0.04 -0.24 0.01 0.30 0.08 0.13 -0.04 -0.03 -0.00 12 6 0.23 -0.07 0.21 -0.05 0.01 -0.01 0.20 -0.00 0.07 13 6 0.01 0.10 -0.01 -0.07 -0.05 0.04 -0.03 -0.01 -0.00 14 6 0.01 0.08 -0.02 -0.08 -0.03 -0.03 -0.03 -0.04 -0.02 15 6 -0.02 0.05 -0.02 -0.05 -0.01 -0.04 -0.03 0.01 0.02 16 6 -0.05 0.04 0.02 -0.13 0.01 0.01 0.02 0.05 -0.06 17 6 -0.09 0.02 0.05 -0.13 0.04 0.03 0.00 0.10 -0.01 18 6 -0.10 0.02 0.03 -0.05 0.04 -0.01 -0.08 0.11 0.13 19 6 -0.07 0.04 -0.01 0.03 0.01 -0.06 -0.13 0.07 0.21 20 6 -0.03 0.05 -0.04 0.02 -0.02 -0.07 -0.10 0.02 0.15 21 6 -0.01 0.08 -0.03 -0.12 -0.03 -0.04 -0.04 -0.10 -0.01 22 6 -0.01 0.07 -0.03 -0.06 -0.04 -0.02 -0.01 -0.12 -0.01 23 6 -0.01 0.04 -0.06 0.13 -0.03 0.03 0.07 -0.12 0.02 24 6 -0.01 0.04 -0.04 0.01 -0.03 -0.00 0.02 -0.11 -0.01 25 6 -0.01 0.01 -0.03 0.01 -0.02 -0.01 0.01 -0.07 -0.02 26 6 0.00 -0.02 -0.05 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 27 6 0.01 -0.05 -0.04 -0.01 0.01 -0.01 -0.00 0.06 -0.01 28 6 0.01 -0.06 0.00 0.01 0.02 -0.02 0.01 0.08 -0.08 29 6 0.00 -0.03 0.02 0.02 0.00 -0.03 0.02 0.02 -0.12 30 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.02 -0.05 -0.10 31 6 0.02 -0.09 0.02 0.01 0.04 -0.03 0.03 0.16 -0.11 32 1 -0.01 -0.35 -0.05 0.48 0.12 0.19 -0.11 -0.04 -0.02 33 1 0.35 -0.01 0.33 -0.22 -0.02 -0.09 0.34 0.01 0.11 34 1 -0.05 0.04 0.03 -0.20 0.02 0.04 0.08 0.06 -0.16 35 1 -0.14 0.01 0.06 -0.05 0.07 0.02 -0.10 0.13 0.18 36 1 -0.01 0.08 -0.03 -0.18 -0.03 -0.06 -0.07 -0.10 0.03 37 1 -0.01 0.03 -0.07 0.23 -0.04 0.06 0.11 -0.11 0.03 38 1 0.00 -0.01 -0.08 -0.03 -0.01 0.01 -0.02 -0.02 0.07 39 1 0.02 -0.07 -0.05 -0.03 0.02 -0.00 -0.02 0.11 0.03 40 1 -0.00 -0.03 0.05 0.04 0.01 -0.04 0.04 0.03 -0.18 41 1 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.03 -0.10 -0.13 42 1 -0.03 0.12 -0.10 -0.05 -0.06 0.08 -0.06 -0.00 0.01 43 1 0.01 0.19 0.06 -0.12 -0.08 0.05 -0.03 0.01 0.01 7 8 9 A A A Frequencies -- 54.9834 60.3366 84.2492 Red. masses -- 6.8800 8.9906 7.9407 Frc consts -- 0.0123 0.0193 0.0332 IR Inten -- 0.1196 0.7630 0.3009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.04 0.19 0.01 0.01 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.04 0.06 -0.03 0.02 -0.03 -0.07 0.09 3 9 -0.15 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 0.00 0.02 -0.01 0.09 0.04 0.02 0.09 0.09 0.03 5 1 0.00 0.03 -0.04 0.08 0.03 0.05 0.11 0.04 -0.03 6 7 -0.03 -0.08 -0.01 -0.19 -0.10 -0.01 -0.21 -0.05 0.13 7 7 0.28 -0.04 0.01 0.17 -0.04 -0.02 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.10 9 7 0.13 0.02 0.01 -0.13 0.01 -0.04 0.02 -0.10 0.04 10 7 -0.15 -0.03 -0.04 0.35 0.03 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.07 0.02 0.04 -0.10 -0.02 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.20 -0.04 -0.01 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.06 -0.02 0.01 0.17 0.07 14 6 0.02 0.02 -0.02 0.07 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.01 0.00 0.04 0.03 0.03 0.01 0.07 0.03 16 6 0.05 -0.00 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.01 -0.01 0.01 0.03 -0.01 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.10 -0.05 -0.01 0.08 0.07 -0.02 -0.10 19 6 -0.19 0.01 0.14 -0.07 0.02 0.08 0.08 0.01 -0.14 20 6 -0.12 0.02 0.08 -0.02 0.03 0.05 0.03 0.06 -0.05 21 6 0.07 0.01 -0.00 0.03 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.03 0.01 23 6 -0.07 0.03 -0.04 0.06 -0.01 -0.02 -0.02 -0.12 -0.07 24 6 0.06 0.03 -0.00 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.09 0.02 0.00 -0.20 -0.02 -0.07 0.05 -0.14 0.01 26 6 0.09 0.02 -0.00 -0.20 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.01 -0.01 -0.13 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.03 0.00 -0.01 -0.07 -0.01 -0.03 0.05 -0.03 -0.05 29 6 0.05 0.01 0.01 -0.14 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.09 0.02 0.01 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.06 -0.02 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.42 -0.09 0.05 0.10 -0.14 -0.02 -0.09 -0.12 0.03 33 1 -0.40 -0.05 -0.07 -0.35 -0.02 -0.00 -0.21 0.08 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.20 -0.03 0.14 -0.09 -0.03 0.11 0.12 -0.05 -0.17 36 1 0.12 0.01 0.01 -0.03 0.04 0.01 -0.04 0.04 0.10 37 1 -0.15 0.03 -0.05 0.12 -0.02 -0.02 -0.04 -0.15 -0.11 38 1 0.11 0.02 -0.00 -0.22 -0.02 -0.07 0.05 -0.10 0.08 39 1 0.05 -0.00 -0.01 -0.09 -0.02 -0.04 0.04 -0.00 0.05 40 1 0.04 0.01 0.01 -0.12 -0.02 -0.04 0.07 -0.07 -0.12 41 1 0.10 0.03 0.02 -0.24 -0.02 -0.07 0.08 -0.17 -0.08 42 1 0.00 0.02 -0.09 0.04 0.07 -0.08 -0.04 0.19 0.01 43 1 0.02 0.05 -0.02 0.08 0.11 0.01 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 103.7366 126.4753 138.4480 Red. masses -- 6.7642 7.7026 9.5163 Frc consts -- 0.0429 0.0726 0.1075 IR Inten -- 2.5857 1.2871 0.1452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.08 0.07 -0.02 -0.00 -0.04 2 9 -0.04 -0.01 0.02 -0.07 0.05 0.05 -0.16 0.01 0.10 3 9 -0.12 0.04 0.09 -0.10 -0.05 0.19 -0.20 -0.01 0.21 4 8 -0.03 0.02 0.01 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.01 0.10 0.22 -0.15 -0.06 -0.06 0.01 -0.06 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.02 -0.11 0.04 0.06 7 7 0.00 -0.01 -0.15 0.06 0.02 -0.11 -0.00 0.00 0.17 8 7 -0.12 0.02 -0.15 0.01 0.09 -0.05 0.10 -0.03 0.15 9 7 0.17 -0.03 0.10 -0.21 -0.03 -0.10 0.25 0.02 -0.00 10 7 0.10 0.09 0.04 -0.15 -0.20 0.05 0.16 -0.24 0.04 11 6 0.17 -0.03 -0.09 0.03 -0.06 -0.07 -0.12 0.04 0.12 12 6 0.01 0.01 -0.09 -0.05 0.05 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.16 -0.06 0.01 -0.07 0.12 14 6 -0.03 0.02 0.01 0.05 -0.02 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.03 0.02 0.03 -0.02 -0.05 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.01 -0.05 17 6 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.14 0.00 -0.17 0.14 0.01 -0.07 0.09 -0.01 -0.11 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.07 -0.01 -0.08 20 6 -0.03 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.02 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.03 0.04 -0.02 -0.02 22 6 0.14 -0.02 0.08 -0.12 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.03 -0.00 0.05 0.02 0.03 -0.03 24 6 0.04 -0.03 0.06 -0.13 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.04 0.05 -0.04 0.07 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.09 27 6 -0.09 -0.02 0.04 0.11 0.09 -0.00 -0.09 0.07 -0.13 28 6 -0.08 -0.02 0.03 0.11 0.09 0.01 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.11 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.08 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.02 -0.01 0.02 -0.01 -0.02 -0.09 32 1 0.29 -0.05 -0.08 0.05 -0.13 -0.09 -0.21 0.08 0.11 33 1 -0.04 0.02 -0.07 -0.10 0.09 0.08 0.07 -0.04 0.06 34 1 -0.18 0.02 0.16 -0.12 -0.01 0.07 -0.01 -0.01 -0.04 35 1 0.27 0.01 -0.31 0.22 0.04 -0.14 0.16 0.01 -0.17 36 1 0.16 -0.02 0.09 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.16 -0.03 -0.01 0.04 0.02 0.10 -0.08 0.05 -0.04 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.08 39 1 -0.09 -0.01 0.05 0.13 0.09 0.00 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.14 0.10 0.01 -0.11 0.07 -0.15 41 1 -0.05 -0.05 0.02 0.01 0.08 -0.02 0.04 0.06 -0.12 42 1 -0.09 0.07 -0.20 -0.11 0.20 -0.15 0.03 -0.09 0.19 43 1 0.02 0.11 -0.15 0.12 0.28 -0.03 -0.08 -0.12 0.15 13 14 15 A A A Frequencies -- 150.1179 163.2454 170.5703 Red. masses -- 8.4200 9.0917 9.4439 Frc consts -- 0.1118 0.1428 0.1619 IR Inten -- 8.6272 9.8912 0.3490 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.10 -0.07 -0.01 0.12 -0.04 -0.01 -0.09 0.10 2 9 -0.01 -0.10 0.17 -0.14 0.14 -0.05 -0.14 -0.03 0.11 3 9 -0.14 0.08 0.20 -0.06 -0.23 0.16 -0.13 0.22 -0.03 4 8 -0.16 0.03 0.11 0.15 -0.07 0.03 0.01 0.01 -0.24 5 1 -0.19 0.13 0.15 0.20 -0.16 -0.21 -0.03 0.06 -0.00 6 7 0.09 0.03 -0.09 -0.06 -0.01 0.01 -0.07 -0.01 -0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 0.08 -0.03 0.02 8 7 -0.05 -0.13 -0.03 0.08 0.05 0.01 0.19 -0.06 0.02 9 7 -0.19 0.07 -0.05 0.01 0.12 -0.01 -0.01 -0.04 -0.01 10 7 -0.11 0.09 -0.13 0.04 0.33 -0.07 -0.05 0.14 0.07 11 6 0.02 0.05 0.01 -0.03 -0.01 -0.02 -0.07 -0.00 -0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.03 0.10 -0.05 -0.05 13 6 0.01 -0.18 0.01 0.03 0.06 -0.01 0.11 -0.08 0.01 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 0.06 -0.01 -0.09 15 6 0.05 0.04 0.05 -0.00 -0.15 -0.09 0.16 0.09 -0.16 16 6 0.07 0.00 0.07 -0.02 -0.09 -0.12 0.19 0.08 -0.19 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.06 0.01 0.03 -0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 -0.00 -0.07 0.02 -0.08 19 6 0.07 0.00 -0.03 0.05 -0.04 0.04 -0.05 0.03 -0.11 20 6 0.00 0.04 0.06 -0.01 -0.15 0.01 0.03 0.11 -0.11 21 6 0.01 0.10 0.01 -0.04 0.03 -0.07 0.02 -0.10 -0.05 22 6 -0.08 0.10 -0.03 -0.02 0.10 -0.02 0.01 -0.08 -0.01 23 6 0.00 0.04 -0.09 0.05 0.10 -0.03 -0.05 -0.01 0.08 24 6 -0.12 0.02 -0.07 0.05 0.10 -0.01 -0.04 0.00 0.03 25 6 -0.07 -0.02 -0.05 0.04 0.01 0.03 -0.03 0.01 0.06 26 6 0.01 -0.04 -0.06 0.02 -0.06 -0.03 -0.02 -0.00 0.07 27 6 0.11 -0.06 -0.02 -0.03 -0.16 0.01 -0.01 -0.03 0.09 28 6 0.13 -0.06 -0.00 -0.06 -0.18 0.09 -0.01 -0.04 0.14 29 6 0.10 -0.04 0.01 -0.06 -0.12 0.14 -0.02 -0.03 0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.11 -0.03 -0.00 0.12 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.05 -0.02 0.01 0.13 32 1 0.03 0.13 0.05 -0.07 -0.04 -0.04 -0.19 0.03 -0.05 33 1 0.09 -0.14 -0.19 0.01 0.04 0.06 0.15 -0.07 -0.08 34 1 0.08 0.00 0.10 -0.08 -0.09 -0.16 0.27 0.08 -0.20 35 1 0.14 -0.06 -0.09 0.08 0.05 0.01 -0.14 0.00 -0.01 36 1 0.04 0.10 -0.02 -0.05 0.04 -0.14 -0.01 -0.10 -0.03 37 1 0.09 0.01 -0.10 0.07 0.10 -0.03 -0.06 0.01 0.11 38 1 -0.01 -0.04 -0.09 0.05 -0.05 -0.09 -0.02 0.00 0.06 39 1 0.15 -0.07 -0.03 -0.03 -0.23 -0.05 0.01 -0.06 0.07 40 1 0.13 -0.04 0.05 -0.09 -0.13 0.21 -0.02 -0.03 0.15 41 1 -0.04 -0.01 -0.01 -0.02 0.05 0.17 -0.05 0.03 0.14 42 1 0.15 -0.23 0.07 -0.05 0.08 -0.03 0.15 -0.10 0.06 43 1 -0.05 -0.30 -0.04 0.05 0.12 0.03 0.03 -0.13 0.03 16 17 18 A A A Frequencies -- 188.2923 218.5252 235.2527 Red. masses -- 7.5029 7.0540 6.8532 Frc consts -- 0.1567 0.1985 0.2235 IR Inten -- 1.4613 7.1172 3.3594 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.00 -0.03 -0.01 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.08 0.11 0.13 -0.06 -0.03 0.04 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.08 -0.03 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.02 -0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.06 -0.04 -0.05 0.14 0.09 -0.04 -0.04 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.05 -0.00 -0.06 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.16 0.00 -0.05 0.02 0.05 -0.09 -0.08 -0.01 0.02 10 7 0.17 -0.00 0.05 0.05 0.12 -0.13 -0.02 -0.04 0.11 11 6 0.04 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.05 0.04 0.02 -0.11 0.05 0.13 -0.13 0.00 0.09 16 6 0.08 0.01 0.04 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.04 0.01 0.01 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.10 0.00 0.03 21 6 -0.12 -0.00 -0.03 0.03 -0.10 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.00 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.28 -0.00 0.08 -0.04 0.09 0.08 0.08 -0.04 -0.06 24 6 0.17 0.00 0.04 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.19 0.01 0.05 0.04 0.13 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.03 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.13 -0.00 -0.02 0.02 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.05 -0.02 -0.15 -0.04 -0.02 0.08 0.05 29 6 -0.11 -0.01 -0.03 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.07 0.02 31 6 -0.11 -0.00 -0.02 -0.00 -0.14 -0.05 -0.03 0.09 0.05 32 1 0.07 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.10 0.01 0.04 -0.24 0.05 0.28 -0.34 0.01 0.22 35 1 0.00 -0.03 0.06 0.11 0.00 -0.12 0.12 0.02 -0.18 36 1 -0.11 -0.01 -0.02 0.07 -0.10 -0.02 0.13 0.03 -0.02 37 1 0.54 -0.00 0.16 -0.07 0.15 0.14 0.17 -0.08 -0.08 38 1 0.13 0.01 0.06 0.11 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.20 -0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.16 -0.01 -0.06 -0.05 -0.06 0.18 0.01 0.03 -0.09 41 1 0.17 0.00 0.03 0.01 0.19 0.08 0.02 -0.10 -0.01 42 1 0.01 0.01 -0.05 -0.04 -0.02 0.04 0.16 -0.08 0.02 43 1 0.04 0.01 -0.06 -0.04 -0.01 0.05 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 269.9007 281.3785 287.4276 Red. masses -- 11.4391 6.1851 6.5399 Frc consts -- 0.4910 0.2885 0.3183 IR Inten -- 2.8393 2.4580 2.6703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.05 0.18 -0.13 -0.02 0.04 -0.06 0.03 -0.05 2 9 -0.13 0.19 -0.12 -0.00 -0.02 0.00 0.00 0.04 -0.01 3 9 -0.11 0.13 -0.12 0.02 -0.05 0.01 -0.04 0.12 -0.04 4 8 0.17 0.01 0.48 -0.17 0.04 0.07 0.30 -0.09 -0.07 5 1 0.25 -0.07 -0.00 -0.19 0.17 -0.05 0.36 -0.30 -0.26 6 7 0.02 0.01 -0.10 -0.05 -0.02 -0.01 0.07 0.03 0.02 7 7 0.01 -0.05 0.03 0.10 0.04 -0.08 -0.15 -0.06 0.12 8 7 0.04 -0.10 -0.01 0.14 0.09 -0.01 -0.21 -0.12 0.02 9 7 -0.11 -0.01 0.03 0.05 0.00 0.02 0.10 0.02 0.01 10 7 0.08 -0.04 -0.15 -0.12 -0.02 -0.07 -0.10 0.00 -0.01 11 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.07 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.06 0.06 0.03 -0.10 -0.09 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.01 0.01 0.00 0.04 -0.05 0.00 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.00 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.07 -0.01 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.01 0.00 0.00 0.02 -0.01 19 6 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -0.00 21 6 0.05 0.06 0.12 0.06 0.00 0.03 -0.03 -0.04 -0.04 22 6 -0.05 -0.02 0.06 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.03 0.00 0.15 0.27 0.01 0.12 0.17 0.01 0.01 24 6 -0.04 0.01 0.05 0.12 0.02 0.04 0.11 0.01 0.01 25 6 0.04 0.01 0.00 -0.10 0.01 -0.03 -0.06 0.00 -0.02 26 6 0.07 -0.03 -0.05 -0.17 -0.02 -0.07 -0.13 -0.00 -0.03 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.02 -0.06 -0.13 0.19 -0.00 0.01 0.13 0.02 0.05 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.06 0.02 -0.06 -0.18 -0.00 -0.05 -0.13 -0.01 -0.02 31 6 -0.01 -0.07 -0.15 0.18 -0.01 0.00 0.12 0.01 0.05 32 1 -0.03 0.08 0.00 -0.08 -0.09 -0.11 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.09 0.08 -0.14 -0.13 -0.12 34 1 -0.04 -0.01 -0.05 0.01 -0.00 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.00 -0.01 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 -0.02 -0.04 -0.09 37 1 -0.00 0.03 0.20 0.45 0.02 0.19 0.24 0.01 0.03 38 1 0.11 -0.02 -0.09 -0.29 -0.03 -0.11 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.06 0.02 -0.03 -0.03 -0.00 -0.01 -0.00 40 1 0.01 -0.02 -0.03 0.00 -0.01 0.02 -0.01 -0.00 0.01 41 1 0.10 -0.01 -0.07 -0.27 -0.01 -0.07 -0.21 -0.01 -0.03 42 1 0.16 -0.02 -0.08 -0.02 0.02 0.05 0.01 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.02 0.01 -0.02 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.3448 339.7547 349.8097 Red. masses -- 9.3459 7.2304 4.7289 Frc consts -- 0.5201 0.4918 0.3409 IR Inten -- 5.8967 10.9243 12.1098 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.07 -0.05 -0.03 -0.01 0.00 2 9 0.00 0.02 -0.02 -0.06 0.14 -0.06 -0.06 0.03 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.26 -0.09 0.01 -0.13 0.00 4 8 -0.06 0.01 0.32 -0.10 -0.23 -0.01 0.00 0.14 -0.16 5 1 0.01 0.09 -0.36 -0.13 -0.14 0.06 -0.05 0.22 0.17 6 7 0.01 0.01 0.03 -0.03 -0.02 0.11 0.03 0.02 0.05 7 7 -0.02 0.01 0.01 0.01 0.09 -0.08 -0.08 -0.01 0.06 8 7 -0.03 0.01 0.01 -0.02 0.15 -0.02 -0.10 -0.02 0.01 9 7 0.03 -0.12 -0.18 -0.08 0.05 -0.01 -0.13 -0.01 -0.03 10 7 -0.04 0.13 0.16 0.02 -0.01 0.01 0.02 0.00 -0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.01 0.01 0.02 0.07 12 6 -0.02 0.01 0.02 -0.05 0.11 0.11 -0.07 -0.01 0.03 13 6 0.01 0.00 0.00 -0.03 -0.09 0.01 0.07 -0.00 0.02 14 6 0.02 0.03 0.02 0.02 -0.23 0.02 0.09 0.09 0.03 15 6 0.01 -0.00 0.00 0.05 -0.07 0.06 -0.01 0.02 -0.00 16 6 -0.02 0.00 0.02 0.02 -0.05 0.02 0.02 -0.02 -0.03 17 6 -0.01 0.01 0.01 0.02 -0.04 0.01 -0.01 -0.03 -0.03 18 6 0.00 0.01 -0.01 0.05 -0.06 0.01 -0.02 -0.03 -0.04 19 6 -0.01 0.02 -0.01 0.02 -0.12 0.04 -0.04 -0.01 -0.03 20 6 -0.01 0.00 -0.02 0.05 -0.05 0.05 -0.04 -0.01 -0.02 21 6 0.09 0.01 -0.01 0.20 -0.12 0.01 0.33 0.01 0.12 22 6 0.05 -0.15 -0.15 -0.02 0.04 0.01 -0.00 0.00 0.00 23 6 0.08 -0.06 -0.12 0.04 0.02 -0.03 0.08 -0.01 0.04 24 6 0.03 -0.02 -0.12 -0.04 0.01 -0.02 -0.06 -0.01 -0.01 25 6 0.01 0.14 -0.10 -0.00 -0.03 0.01 -0.01 0.01 -0.00 26 6 0.02 0.15 -0.08 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.02 0.01 0.01 0.02 0.02 -0.00 -0.00 28 6 -0.05 -0.00 0.16 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 29 6 -0.04 0.03 0.16 0.01 -0.01 -0.01 0.01 0.00 0.01 30 6 -0.02 0.14 0.09 0.03 -0.03 0.00 0.03 0.02 0.01 31 6 -0.06 -0.02 0.21 -0.03 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.02 0.05 -0.14 -0.05 0.06 0.04 0.09 33 1 -0.02 0.02 0.03 -0.08 0.18 0.21 -0.10 -0.02 0.01 34 1 -0.05 0.00 -0.00 0.02 -0.06 0.03 0.07 -0.02 -0.04 35 1 0.02 -0.00 -0.04 0.07 -0.05 0.01 -0.00 -0.04 -0.07 36 1 0.14 -0.01 0.13 0.48 -0.12 -0.08 0.65 -0.01 0.24 37 1 0.12 -0.05 -0.09 0.12 0.01 -0.03 0.23 -0.02 0.07 38 1 0.03 0.16 -0.12 0.03 -0.02 0.05 0.04 0.01 -0.01 39 1 0.05 -0.09 -0.12 0.01 0.03 0.03 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.04 0.02 0.00 0.02 41 1 -0.05 0.27 0.19 0.05 -0.05 -0.00 0.05 0.02 0.02 42 1 0.02 -0.00 0.01 -0.15 -0.08 0.20 0.18 -0.03 0.02 43 1 0.02 -0.01 -0.01 0.08 -0.13 -0.10 0.04 -0.08 -0.03 25 26 27 A A A Frequencies -- 366.5825 379.9768 395.2707 Red. masses -- 7.7976 2.8340 2.0302 Frc consts -- 0.6174 0.2411 0.1869 IR Inten -- 2.8614 17.8782 1.4708 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.00 2 9 0.07 -0.02 -0.19 -0.07 0.13 -0.06 0.01 -0.03 0.01 3 9 -0.07 0.05 0.19 0.01 0.06 -0.01 0.02 0.02 0.01 4 8 -0.00 0.02 0.01 -0.03 0.09 -0.06 -0.06 -0.05 0.01 5 1 -0.01 0.04 0.06 -0.14 0.10 0.78 -0.04 -0.02 -0.16 6 7 0.01 -0.00 0.02 0.00 0.01 -0.03 -0.01 0.02 -0.04 7 7 -0.02 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.04 0.07 8 7 -0.03 0.01 -0.01 0.01 -0.04 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.01 -0.02 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 11 6 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 12 6 -0.02 0.01 0.01 0.02 -0.03 -0.03 0.03 -0.06 -0.03 13 6 0.03 -0.02 0.01 -0.01 0.06 -0.01 -0.09 0.15 -0.06 14 6 0.02 0.01 0.00 0.00 0.06 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.03 -0.11 -0.00 -0.01 0.03 -0.01 -0.01 0.01 16 6 -0.11 0.01 0.07 0.04 -0.11 0.04 0.02 0.01 -0.04 17 6 -0.23 -0.03 0.13 0.05 -0.12 0.02 -0.01 0.01 -0.01 18 6 -0.25 -0.04 0.23 0.06 -0.13 0.06 -0.02 0.01 0.02 19 6 0.25 -0.06 -0.24 0.02 -0.09 0.02 0.04 -0.01 -0.01 20 6 0.28 0.00 -0.21 0.02 -0.02 0.05 0.03 -0.01 0.00 21 6 0.02 0.01 -0.00 -0.08 0.05 -0.01 0.08 -0.03 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 23 6 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.02 0.00 -0.00 24 6 -0.00 0.00 0.00 0.04 -0.02 -0.00 -0.02 0.00 -0.00 25 6 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.02 -0.01 0.00 -0.02 0.04 0.01 -0.06 0.09 0.05 33 1 -0.03 0.02 0.02 0.03 -0.05 -0.06 0.06 -0.09 -0.09 34 1 -0.10 0.01 0.12 0.12 -0.12 0.14 0.04 0.01 -0.07 35 1 -0.41 0.03 0.46 0.02 -0.16 0.08 -0.03 0.04 0.06 36 1 0.01 0.01 0.00 -0.21 0.05 -0.01 0.20 -0.04 0.02 37 1 0.00 0.01 0.01 -0.04 -0.02 -0.02 0.06 0.00 0.01 38 1 -0.00 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.02 -0.02 -0.03 0.03 0.01 0.01 40 1 0.00 -0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.04 0.03 0.01 0.03 -0.01 0.00 42 1 0.08 -0.04 0.06 -0.06 0.09 -0.14 -0.41 0.29 -0.42 43 1 0.01 -0.08 -0.03 0.03 0.18 0.06 0.11 0.57 0.15 28 29 30 A A A Frequencies -- 406.6090 436.8741 443.7970 Red. masses -- 2.8836 2.0997 3.1517 Frc consts -- 0.2809 0.2361 0.3657 IR Inten -- 0.1087 9.4546 50.4857 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.04 -0.05 2 9 -0.00 0.00 -0.00 0.02 -0.04 0.02 -0.05 -0.10 -0.03 3 9 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.07 0.02 0.05 4 8 0.00 0.00 -0.00 0.02 -0.04 0.06 0.08 -0.06 0.01 5 1 0.00 -0.00 0.02 -0.09 -0.07 0.89 -0.01 -0.19 0.80 6 7 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 7 7 0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 -0.02 8 7 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.04 -0.09 -0.00 -0.06 0.08 10 7 0.00 0.00 -0.00 -0.04 -0.01 0.03 0.03 0.02 -0.02 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.03 0.01 14 6 -0.00 0.00 -0.00 0.03 -0.03 -0.01 -0.03 -0.04 0.04 15 6 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.04 0.03 0.01 16 6 -0.00 -0.00 0.00 -0.02 0.04 -0.01 -0.00 0.09 -0.08 17 6 0.00 -0.00 0.00 -0.00 0.05 -0.03 -0.04 0.04 -0.10 18 6 0.00 -0.00 0.00 -0.02 0.06 -0.03 -0.05 0.06 -0.04 19 6 -0.00 0.00 0.00 -0.03 0.03 0.01 0.01 -0.04 0.00 20 6 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.04 0.05 21 6 -0.01 0.00 -0.00 0.06 -0.00 -0.05 -0.01 -0.01 0.05 22 6 0.01 -0.00 0.00 -0.01 0.01 -0.07 0.01 0.01 0.07 23 6 -0.00 -0.00 -0.00 -0.03 0.06 -0.01 0.06 -0.09 0.01 24 6 -0.01 -0.00 -0.00 0.04 0.05 -0.05 -0.02 -0.09 0.04 25 6 0.01 0.00 0.00 0.07 -0.05 0.01 -0.07 0.06 -0.02 26 6 -0.20 -0.02 -0.04 -0.01 -0.04 0.02 0.01 0.06 -0.04 27 6 0.20 0.02 0.04 -0.04 -0.00 0.01 0.05 0.01 -0.03 28 6 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.02 -0.02 -0.01 29 6 -0.20 -0.02 -0.05 -0.03 -0.04 -0.03 0.03 0.04 0.04 30 6 0.20 0.02 0.05 0.00 -0.07 -0.01 -0.01 0.09 0.00 31 6 -0.00 -0.00 -0.00 0.06 0.06 0.03 -0.06 -0.07 -0.01 32 1 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.03 33 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.03 0.02 0.01 34 1 -0.00 -0.00 0.01 -0.05 0.04 0.08 0.02 0.08 0.01 35 1 0.00 -0.00 -0.00 -0.02 0.07 -0.02 -0.05 0.15 0.04 36 1 -0.02 0.00 -0.00 0.08 -0.00 -0.06 -0.03 -0.00 0.01 37 1 0.03 -0.00 0.00 -0.05 0.10 0.04 0.12 -0.15 -0.06 38 1 -0.46 -0.05 -0.10 -0.06 -0.06 0.06 0.06 0.07 -0.09 39 1 0.42 0.04 0.09 -0.10 0.00 0.01 0.11 -0.01 -0.04 40 1 -0.45 -0.05 -0.10 -0.07 -0.04 -0.09 0.08 0.04 0.10 41 1 0.43 0.05 0.10 -0.03 -0.09 -0.03 0.03 0.12 0.03 42 1 0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.03 -0.04 0.06 43 1 -0.01 -0.02 -0.00 0.04 0.06 0.00 -0.04 -0.06 -0.01 31 32 33 A A A Frequencies -- 451.3861 459.2367 482.3995 Red. masses -- 6.1819 5.7115 5.3069 Frc consts -- 0.7421 0.7097 0.7276 IR Inten -- 71.2874 0.9452 9.8496 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.03 0.06 0.04 -0.04 0.01 0.02 -0.01 2 9 -0.18 -0.14 -0.16 0.02 0.02 0.03 0.01 -0.03 -0.01 3 9 0.21 0.12 0.14 -0.04 -0.03 -0.04 -0.02 0.03 0.03 4 8 0.01 0.05 0.02 -0.00 -0.03 -0.03 -0.07 0.02 -0.03 5 1 0.10 0.05 -0.67 0.01 -0.03 -0.09 -0.10 0.15 0.01 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 7 7 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.03 -0.01 0.00 8 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.01 0.04 -0.06 -0.10 -0.06 0.08 -0.03 -0.05 0.06 10 7 -0.04 -0.01 0.01 -0.10 -0.00 -0.07 -0.01 0.00 -0.04 11 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 13 6 0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.06 0.05 0.00 14 6 -0.01 0.04 -0.01 -0.00 -0.03 0.06 0.06 -0.01 -0.00 15 6 -0.04 0.08 0.02 -0.04 -0.01 0.07 0.24 -0.06 -0.21 16 6 -0.05 0.07 -0.05 0.05 0.01 -0.04 -0.16 0.02 0.10 17 6 -0.11 -0.09 -0.16 0.01 0.03 0.01 -0.03 0.03 -0.00 18 6 0.04 -0.07 -0.04 -0.06 0.03 0.02 0.09 0.03 -0.11 19 6 -0.01 -0.13 0.11 0.05 0.01 -0.09 -0.21 -0.05 0.25 20 6 0.06 0.08 0.20 -0.04 -0.02 -0.02 0.18 -0.07 -0.12 21 6 0.02 0.01 -0.01 0.05 -0.03 0.09 -0.01 0.01 0.01 22 6 -0.03 -0.01 -0.05 -0.12 -0.00 0.05 -0.01 0.02 0.03 23 6 -0.07 0.06 -0.01 -0.13 -0.08 -0.04 -0.02 -0.07 0.01 24 6 0.03 0.05 -0.02 0.05 -0.08 0.08 -0.01 -0.06 0.05 25 6 0.10 -0.03 0.02 0.26 0.10 0.07 0.03 0.04 0.03 26 6 -0.00 -0.03 0.02 0.02 0.06 -0.03 0.01 0.03 -0.00 27 6 -0.06 -0.01 0.00 -0.16 -0.02 -0.07 -0.02 -0.00 -0.01 28 6 0.03 0.01 0.01 0.09 -0.00 0.01 0.01 -0.01 -0.01 29 6 -0.05 -0.03 -0.03 -0.17 0.03 -0.01 -0.03 0.03 0.01 30 6 0.01 -0.05 -0.00 0.01 0.10 0.01 0.00 0.06 0.01 31 6 0.09 0.05 0.02 0.28 -0.05 0.06 0.05 -0.05 -0.00 32 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 33 1 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.02 -0.02 34 1 0.04 0.06 -0.02 0.09 0.01 -0.12 -0.46 0.02 0.26 35 1 0.16 0.09 -0.05 -0.13 0.02 0.09 0.28 0.08 -0.28 36 1 0.07 0.00 0.05 0.17 -0.03 0.10 -0.06 0.02 -0.01 37 1 -0.12 0.10 0.03 -0.19 -0.14 -0.14 -0.01 -0.11 -0.05 38 1 -0.06 -0.04 0.04 -0.12 0.05 -0.12 -0.00 0.04 -0.04 39 1 -0.14 -0.00 -0.00 -0.39 -0.06 -0.13 -0.05 -0.01 -0.02 40 1 -0.13 -0.03 -0.08 -0.43 -0.00 0.00 -0.07 0.02 0.05 41 1 -0.05 -0.07 -0.02 -0.16 0.10 -0.01 -0.02 0.06 0.01 42 1 0.11 -0.04 0.06 -0.04 0.01 -0.00 -0.06 0.11 -0.13 43 1 -0.07 -0.10 -0.02 0.03 0.02 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 536.2292 539.1469 552.6582 Red. masses -- 6.3898 8.0408 6.3901 Frc consts -- 1.0825 1.3771 1.1499 IR Inten -- 298.7486 37.8467 9.5510 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.16 0.13 -0.08 -0.02 -0.01 2 9 -0.05 0.05 -0.04 -0.03 0.04 -0.02 0.02 0.00 0.03 3 9 0.09 -0.06 0.09 0.05 -0.04 0.06 -0.00 0.03 0.00 4 8 0.04 -0.10 0.06 0.01 -0.05 0.03 0.07 0.02 -0.01 5 1 0.07 -0.24 0.06 0.05 -0.13 -0.17 0.11 -0.19 -0.04 6 7 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.02 -0.01 0.01 0.01 -0.07 0.03 -0.15 0.01 -0.03 10 7 0.04 -0.06 -0.14 -0.07 0.11 0.23 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.01 13 6 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.03 14 6 -0.07 -0.03 -0.06 -0.04 -0.02 -0.02 -0.14 0.05 -0.06 15 6 0.01 0.17 -0.10 0.02 0.10 -0.06 -0.04 -0.02 -0.04 16 6 0.04 -0.06 0.10 0.02 -0.03 0.07 -0.01 -0.05 -0.01 17 6 0.07 -0.15 0.02 0.06 -0.09 0.00 0.04 -0.01 -0.00 18 6 0.03 -0.16 0.01 0.01 -0.10 0.00 0.04 -0.02 0.05 19 6 -0.15 0.27 -0.04 -0.10 0.15 -0.02 -0.00 0.02 0.05 20 6 -0.01 0.22 -0.13 0.01 0.13 -0.09 0.06 -0.01 -0.04 21 6 0.04 -0.08 -0.03 0.02 -0.05 -0.01 0.02 0.07 0.01 22 6 -0.05 -0.03 -0.02 -0.06 -0.01 0.01 0.40 0.02 0.10 23 6 -0.00 0.03 -0.03 -0.03 -0.13 0.05 0.11 -0.01 0.03 24 6 -0.02 0.03 0.05 0.01 -0.12 -0.05 -0.18 0.00 -0.05 25 6 -0.03 0.04 0.11 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.03 -0.01 0.11 0.05 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.10 0.03 0.05 -0.20 -0.09 -0.01 -0.02 28 6 0.01 -0.02 -0.04 -0.02 0.03 0.06 -0.12 -0.02 -0.02 29 6 -0.02 0.07 0.06 0.03 -0.10 -0.11 -0.08 -0.02 -0.02 30 6 -0.03 0.07 0.08 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.02 -0.03 -0.13 -0.04 0.00 0.25 0.25 0.05 0.06 32 1 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.02 34 1 0.11 -0.07 0.32 0.03 -0.04 0.20 -0.08 -0.05 0.05 35 1 -0.04 -0.41 -0.12 -0.05 -0.25 -0.05 0.03 -0.03 0.05 36 1 0.25 -0.08 -0.00 0.18 -0.06 0.02 -0.23 0.09 -0.06 37 1 0.05 0.01 -0.04 -0.00 -0.18 -0.01 0.27 -0.01 0.09 38 1 -0.03 -0.00 0.07 0.04 0.02 -0.14 0.27 0.02 0.06 39 1 -0.05 0.05 0.16 0.07 -0.08 -0.30 -0.01 -0.01 -0.01 40 1 -0.04 0.05 0.15 0.06 -0.07 -0.27 0.01 -0.01 -0.01 41 1 -0.03 0.04 0.06 0.03 -0.05 -0.11 0.25 0.02 0.06 42 1 -0.13 -0.02 -0.00 -0.08 -0.00 -0.01 -0.03 -0.09 0.11 43 1 -0.10 -0.02 -0.01 -0.04 0.01 -0.00 -0.33 -0.18 -0.02 37 38 39 A A A Frequencies -- 560.5119 573.3046 577.5137 Red. masses -- 3.5466 6.7500 3.5887 Frc consts -- 0.6565 1.3072 0.7052 IR Inten -- 29.0450 8.6328 34.7335 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.00 0.01 0.04 -0.01 0.02 0.00 -0.00 2 9 -0.01 -0.01 0.05 -0.02 0.01 0.00 -0.02 -0.00 0.00 3 9 -0.04 0.03 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.00 4 8 0.06 0.05 -0.03 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 5 1 0.11 -0.14 -0.08 -0.03 0.05 -0.02 -0.05 0.09 -0.02 6 7 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -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 0.03 0.02 0.01 0.04 -0.04 0.01 0.10 0.01 0.00 10 7 0.02 0.01 0.01 -0.03 -0.13 0.06 -0.07 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.01 0.04 0.01 0.02 0.08 0.02 0.01 14 6 -0.10 0.05 -0.01 0.03 -0.01 0.04 0.07 -0.02 0.02 15 6 -0.07 -0.04 0.02 0.00 0.01 0.04 -0.01 0.01 0.05 16 6 -0.07 -0.02 0.01 -0.01 0.03 0.03 -0.03 0.03 0.03 17 6 0.20 0.01 -0.18 0.06 0.00 -0.06 0.10 0.00 -0.10 18 6 -0.00 0.01 0.07 -0.03 -0.00 -0.01 -0.04 0.01 0.00 19 6 -0.00 -0.03 0.07 -0.02 -0.02 -0.01 -0.00 -0.01 -0.03 20 6 0.13 -0.05 -0.09 0.01 0.01 -0.02 -0.00 0.01 -0.01 21 6 0.06 0.07 0.05 -0.02 -0.04 0.02 -0.02 -0.03 -0.02 22 6 -0.11 0.04 -0.03 -0.05 -0.05 0.00 -0.13 -0.02 -0.04 23 6 -0.03 0.02 -0.01 0.00 -0.03 0.01 0.01 0.02 0.00 24 6 0.04 0.01 0.00 0.00 -0.02 0.01 0.02 0.01 0.00 25 6 0.02 -0.00 -0.00 -0.05 0.11 -0.06 -0.16 -0.04 -0.02 26 6 -0.03 -0.01 -0.01 0.01 0.10 -0.04 0.04 -0.02 0.03 27 6 0.02 0.00 -0.00 -0.01 -0.20 0.10 -0.01 0.04 -0.01 28 6 0.04 0.01 0.01 -0.06 -0.16 0.05 -0.20 0.01 -0.06 29 6 0.02 -0.00 0.00 0.01 -0.23 0.04 -0.02 0.05 -0.01 30 6 -0.03 -0.01 -0.01 0.02 0.09 -0.05 0.05 -0.02 0.03 31 6 -0.08 -0.01 -0.01 0.06 0.50 -0.16 0.22 -0.08 0.08 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.00 0.01 33 1 0.08 0.00 0.01 -0.02 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.41 -0.02 0.23 -0.10 0.03 0.09 -0.15 0.03 0.12 35 1 -0.30 0.02 0.40 -0.14 -0.02 0.10 -0.22 -0.01 0.20 36 1 0.33 0.05 0.13 -0.02 -0.05 0.05 0.06 -0.04 0.00 37 1 -0.04 0.04 0.02 -0.01 -0.06 -0.03 -0.06 0.03 -0.00 38 1 -0.10 -0.01 -0.02 0.17 0.15 -0.20 0.40 0.01 0.15 39 1 -0.02 -0.00 -0.02 0.14 -0.33 0.01 0.32 0.12 0.09 40 1 -0.03 -0.01 -0.02 0.07 -0.25 0.23 0.31 0.09 0.03 41 1 -0.09 -0.02 -0.02 0.09 0.25 0.09 0.41 -0.01 0.08 42 1 -0.00 -0.08 0.10 0.01 0.03 -0.02 0.03 0.04 -0.04 43 1 -0.27 -0.16 -0.02 0.09 0.05 0.01 0.15 0.07 0.01 40 41 42 A A A Frequencies -- 585.3702 597.2581 631.0041 Red. masses -- 3.6761 8.2643 8.5107 Frc consts -- 0.7422 1.7369 1.9966 IR Inten -- 48.4969 23.1328 409.9039 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.15 0.09 -0.00 -0.18 -0.02 2 9 -0.04 0.00 0.00 -0.00 -0.10 0.00 -0.09 -0.14 -0.09 3 9 -0.00 -0.03 0.02 -0.04 0.08 -0.06 -0.03 0.03 -0.04 4 8 -0.06 -0.02 0.01 -0.00 0.06 0.08 -0.05 -0.10 -0.05 5 1 -0.08 0.15 -0.11 -0.01 0.08 0.13 -0.09 0.05 0.01 6 7 0.02 0.01 0.02 0.00 0.02 0.06 0.06 0.00 0.01 7 7 -0.04 -0.00 0.00 -0.05 0.01 0.04 -0.09 -0.00 -0.03 8 7 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.08 0.01 0.02 9 7 -0.07 -0.03 -0.06 0.04 -0.21 -0.08 -0.06 0.14 0.18 10 7 0.03 0.01 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.01 0.01 -0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.04 -0.00 -0.00 -0.05 -0.01 0.04 -0.09 -0.00 -0.03 13 6 0.13 0.02 0.01 0.03 -0.02 -0.11 0.15 0.01 0.06 14 6 0.10 -0.03 0.01 0.04 0.05 -0.23 0.08 -0.08 0.03 15 6 -0.02 0.02 0.09 -0.09 -0.07 -0.11 -0.02 -0.04 -0.05 16 6 -0.04 0.05 0.07 -0.10 -0.14 -0.09 -0.07 -0.11 -0.04 17 6 0.17 -0.01 -0.17 -0.00 -0.01 -0.03 0.01 -0.05 -0.07 18 6 -0.07 -0.01 0.01 0.14 0.05 0.18 0.13 0.04 0.18 19 6 -0.01 -0.00 -0.05 0.18 0.16 0.06 0.12 0.37 0.04 20 6 -0.00 0.03 -0.02 -0.08 -0.03 0.11 -0.08 0.04 0.01 21 6 -0.05 -0.06 -0.05 0.09 0.04 -0.21 -0.03 0.11 0.03 22 6 0.21 -0.08 0.04 -0.02 -0.04 -0.19 0.01 0.25 0.15 23 6 0.02 0.00 0.02 -0.03 -0.15 0.08 0.02 -0.00 -0.06 24 6 -0.04 -0.00 -0.01 -0.01 -0.13 0.02 -0.01 0.01 0.04 25 6 0.07 0.00 0.03 -0.02 0.04 0.03 0.01 0.01 -0.02 26 6 -0.01 -0.01 0.02 -0.02 0.06 0.08 0.02 -0.00 -0.07 27 6 -0.01 0.01 0.01 -0.02 -0.01 0.09 0.01 -0.02 -0.07 28 6 0.09 0.02 0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 29 6 -0.00 0.02 0.00 -0.01 0.02 0.04 0.01 -0.03 -0.03 30 6 -0.02 -0.01 0.01 -0.01 0.06 0.02 0.01 0.01 -0.04 31 6 -0.08 -0.05 -0.02 0.02 -0.04 -0.05 -0.02 0.06 0.03 32 1 0.03 0.01 0.02 0.02 0.01 0.06 0.02 -0.00 -0.01 33 1 -0.10 -0.01 -0.01 -0.11 0.01 0.05 -0.28 -0.01 -0.08 34 1 -0.26 0.05 0.23 -0.13 -0.14 -0.11 -0.14 -0.11 0.02 35 1 -0.37 -0.05 0.31 0.10 0.12 0.29 0.07 0.03 0.23 36 1 -0.38 -0.05 -0.11 0.24 0.03 -0.12 -0.01 0.15 -0.21 37 1 0.04 -0.02 -0.00 0.02 -0.26 -0.06 -0.02 0.05 0.01 38 1 -0.18 -0.03 -0.00 -0.01 0.06 0.05 0.02 0.00 -0.10 39 1 -0.18 0.01 -0.01 -0.02 0.01 0.11 0.01 -0.06 -0.11 40 1 -0.16 0.01 -0.04 -0.02 0.00 0.11 -0.01 -0.03 -0.04 41 1 -0.16 -0.04 -0.03 -0.01 0.07 0.03 -0.01 0.02 -0.03 42 1 0.05 0.06 -0.07 0.13 -0.05 -0.04 -0.01 0.08 -0.06 43 1 0.22 0.11 0.01 -0.10 -0.11 -0.09 0.31 0.17 0.08 43 44 45 A A A Frequencies -- 647.4552 657.0910 661.3447 Red. masses -- 6.7073 3.9611 7.0652 Frc consts -- 1.6566 1.0077 1.8207 IR Inten -- 309.6624 48.2494 39.6317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.10 0.05 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.05 0.09 0.06 0.03 0.03 0.03 0.02 0.03 0.02 3 9 0.07 -0.02 0.06 0.01 0.01 0.02 0.02 -0.00 0.02 4 8 -0.01 -0.09 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.00 5 1 0.01 -0.07 -0.22 0.04 -0.10 0.03 -0.01 -0.00 -0.06 6 7 0.00 0.01 0.05 0.15 -0.00 -0.00 -0.04 0.01 0.02 7 7 -0.03 0.02 0.02 -0.17 -0.02 -0.08 0.02 0.01 0.03 8 7 0.04 0.00 -0.01 0.28 0.02 0.09 -0.05 -0.01 -0.03 9 7 -0.04 -0.01 0.05 0.05 -0.01 -0.00 0.03 -0.05 0.05 10 7 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.05 0.01 11 6 -0.00 0.01 0.04 0.02 -0.01 -0.03 -0.00 0.01 0.03 12 6 -0.03 0.00 0.03 -0.20 -0.01 -0.08 0.03 0.00 0.03 13 6 -0.01 -0.03 -0.10 -0.04 0.02 0.08 0.01 -0.02 -0.07 14 6 0.04 -0.05 -0.11 -0.07 0.02 -0.03 0.03 -0.02 -0.05 15 6 0.04 0.03 0.01 -0.03 0.01 -0.00 0.03 0.00 -0.02 16 6 0.01 0.07 0.06 0.01 0.00 -0.01 -0.01 0.02 0.02 17 6 0.05 0.01 -0.01 -0.00 0.01 0.02 0.02 0.00 -0.01 18 6 -0.12 -0.05 -0.11 -0.02 -0.01 -0.03 -0.04 -0.02 -0.03 19 6 -0.05 -0.18 -0.11 -0.02 -0.07 -0.00 0.00 -0.06 -0.05 20 6 -0.07 0.03 0.07 0.02 -0.00 -0.01 -0.05 0.01 0.05 21 6 0.05 0.26 -0.17 0.01 -0.00 0.00 0.01 0.10 -0.08 22 6 0.03 0.30 -0.06 -0.03 -0.02 -0.02 -0.02 0.11 -0.04 23 6 -0.01 -0.11 0.02 0.00 -0.00 0.01 0.01 -0.10 0.02 24 6 0.05 -0.10 0.03 -0.07 -0.00 -0.02 -0.06 -0.06 -0.00 25 6 -0.01 0.04 -0.02 0.01 -0.01 0.00 0.01 -0.07 0.02 26 6 -0.04 0.13 0.06 0.02 -0.03 -0.01 0.08 -0.24 -0.18 27 6 -0.02 -0.02 0.11 -0.01 0.00 -0.03 0.05 0.03 -0.28 28 6 -0.01 -0.04 0.02 0.02 0.01 0.00 0.02 0.07 -0.02 29 6 0.02 -0.07 -0.05 -0.02 0.02 0.02 -0.08 0.21 0.20 30 6 0.01 0.06 -0.11 0.01 -0.01 0.04 -0.05 -0.06 0.32 31 6 0.00 -0.08 0.02 -0.00 0.02 -0.01 -0.01 0.23 -0.10 32 1 0.01 0.00 0.03 -0.03 -0.01 -0.04 0.02 0.00 0.03 33 1 -0.10 0.02 0.05 -0.73 -0.05 -0.23 0.13 0.02 0.08 34 1 -0.00 0.08 0.07 0.03 0.00 -0.01 -0.04 0.02 0.04 35 1 -0.22 -0.11 -0.04 -0.00 -0.02 -0.05 -0.09 -0.03 0.01 36 1 0.11 0.29 -0.42 0.15 -0.02 0.07 0.07 0.11 -0.16 37 1 -0.15 -0.10 -0.00 0.16 -0.02 0.04 0.09 -0.14 -0.02 38 1 -0.00 0.14 0.02 -0.02 -0.03 -0.01 0.03 -0.25 -0.12 39 1 0.02 -0.05 0.09 -0.06 0.01 -0.03 -0.02 0.06 -0.26 40 1 0.04 -0.08 0.01 -0.07 0.02 0.00 -0.12 0.21 0.14 41 1 0.02 0.10 -0.08 -0.03 -0.02 0.03 -0.08 -0.09 0.29 42 1 -0.09 -0.01 -0.12 -0.03 0.01 0.16 -0.01 -0.01 -0.09 43 1 0.02 0.04 -0.05 -0.17 -0.01 0.15 0.04 0.01 -0.06 46 47 48 A A A Frequencies -- 669.3022 689.4751 705.5646 Red. masses -- 3.4071 3.5161 5.1409 Frc consts -- 0.8993 0.9848 1.5079 IR Inten -- 2.5628 27.3463 46.1766 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 -0.01 -0.03 0.04 0.01 6 7 0.03 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.02 -0.00 -0.01 0.22 0.02 0.06 -0.01 0.01 0.02 8 7 0.05 0.00 0.01 -0.08 -0.01 -0.03 0.01 -0.00 -0.02 9 7 -0.20 -0.02 -0.05 0.01 -0.00 0.00 0.04 -0.03 -0.01 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.26 -0.01 -0.06 -0.01 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.10 -0.00 -0.02 -0.01 -0.01 0.02 13 6 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.07 -0.01 -0.07 14 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.05 -0.03 0.01 15 6 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.23 0.01 0.29 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 0.02 -0.02 17 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.07 -0.00 0.05 18 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.07 0.02 -0.06 19 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.11 0.06 0.11 20 6 0.03 0.00 -0.03 -0.01 -0.00 0.01 0.26 -0.04 -0.25 21 6 0.05 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.09 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.06 -0.05 23 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.04 0.00 24 6 0.32 -0.01 0.08 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.04 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.06 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.01 0.01 28 6 -0.08 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.04 0.04 0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.02 30 6 -0.08 -0.01 0.03 0.00 0.00 0.00 0.01 -0.00 0.02 31 6 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 32 1 -0.03 -0.00 -0.01 -0.80 -0.05 -0.19 -0.00 0.00 0.02 33 1 -0.14 -0.01 -0.03 -0.31 -0.01 -0.05 -0.03 0.01 0.04 34 1 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.61 0.02 -0.39 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.05 0.03 -0.03 36 1 -0.17 0.01 -0.02 -0.01 0.00 -0.00 -0.13 0.10 -0.18 37 1 -0.68 0.01 -0.19 0.02 -0.00 0.00 0.04 -0.05 -0.00 38 1 0.11 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 39 1 0.32 0.04 0.03 -0.01 -0.00 -0.00 -0.05 0.01 0.00 40 1 0.28 0.06 0.09 -0.01 -0.00 -0.00 -0.05 0.00 0.01 41 1 0.08 0.00 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.02 0.00 -0.01 -0.06 0.08 -0.01 -0.08 43 1 -0.07 -0.02 0.01 0.02 0.00 -0.02 0.10 0.00 -0.08 49 50 51 A A A Frequencies -- 738.9299 742.2332 755.7235 Red. masses -- 6.2674 2.8482 6.7199 Frc consts -- 2.0162 0.9245 2.2612 IR Inten -- 75.0505 5.8094 37.0987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.03 2 9 -0.08 -0.05 -0.09 -0.01 -0.01 -0.01 -0.09 -0.05 -0.10 3 9 -0.09 -0.08 -0.08 -0.02 -0.02 -0.02 -0.17 -0.15 -0.15 4 8 0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.02 0.04 0.04 5 1 0.01 -0.12 -0.10 0.00 -0.02 -0.01 0.05 -0.04 -0.01 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.08 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.04 8 7 -0.07 0.02 0.07 -0.00 0.00 0.01 0.12 -0.01 -0.04 9 7 0.03 -0.10 -0.13 -0.01 -0.01 -0.02 0.00 0.04 0.06 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.03 11 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 -0.01 0.03 0.06 12 6 0.03 0.04 -0.07 0.00 0.00 -0.01 -0.02 -0.02 0.05 13 6 -0.10 0.03 0.29 -0.03 -0.00 0.03 -0.11 -0.08 -0.26 14 6 -0.02 -0.05 0.15 -0.00 -0.00 0.02 -0.00 0.03 -0.10 15 6 0.14 0.04 0.06 0.03 0.01 0.00 0.18 0.13 0.06 16 6 0.07 0.13 0.09 0.01 0.02 0.02 0.12 0.27 0.14 17 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 18 6 0.05 0.01 0.05 0.01 0.00 0.01 0.09 -0.03 0.10 19 6 0.04 0.04 0.03 0.01 0.01 0.00 0.08 -0.07 0.07 20 6 -0.01 -0.00 0.03 -0.00 0.00 0.01 0.04 0.01 0.07 21 6 0.01 0.22 0.00 0.02 0.02 0.01 -0.00 -0.08 -0.01 22 6 0.06 0.03 -0.12 -0.01 -0.00 -0.02 -0.03 -0.00 0.04 23 6 -0.02 -0.05 -0.00 0.09 -0.00 0.02 -0.01 0.01 0.01 24 6 0.01 -0.03 -0.09 0.05 -0.00 0.00 -0.03 0.01 0.04 25 6 0.07 -0.01 -0.03 -0.20 -0.02 -0.05 0.01 0.01 0.03 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.03 -0.01 27 6 0.02 0.05 0.04 -0.11 -0.01 -0.02 0.01 -0.03 -0.01 28 6 -0.07 0.01 0.01 0.21 0.03 0.05 -0.01 -0.01 -0.02 29 6 0.02 -0.01 0.07 -0.11 -0.01 -0.02 0.01 0.01 -0.03 30 6 -0.05 -0.04 0.06 0.11 0.01 0.03 -0.00 0.02 -0.03 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 -0.00 0.01 0.02 32 1 0.00 -0.02 -0.09 0.00 -0.00 -0.01 0.02 -0.00 0.06 33 1 0.11 -0.01 -0.13 0.00 -0.00 -0.02 -0.18 0.02 0.09 34 1 0.11 0.13 0.17 0.01 0.02 0.04 0.23 0.26 0.36 35 1 0.05 0.07 0.09 0.02 0.01 0.01 0.15 0.12 0.16 36 1 0.20 0.21 -0.00 -0.02 0.02 0.00 -0.18 -0.08 0.00 37 1 0.15 -0.08 0.02 -0.64 0.02 -0.17 0.07 0.02 0.03 38 1 -0.13 0.03 0.09 0.35 0.04 0.09 -0.02 -0.03 -0.06 39 1 0.07 0.06 0.05 -0.25 -0.02 -0.05 0.01 -0.02 -0.01 40 1 0.09 0.00 0.06 -0.29 -0.03 -0.06 0.01 0.01 -0.01 41 1 -0.11 0.01 0.09 0.30 0.03 0.08 -0.02 -0.01 -0.06 42 1 -0.27 0.08 0.22 -0.05 0.01 0.03 -0.06 -0.10 -0.20 43 1 0.03 0.16 0.30 -0.02 0.02 0.04 -0.17 -0.08 -0.22 52 53 54 A A A Frequencies -- 785.6689 790.2118 807.2505 Red. masses -- 6.8461 1.7800 3.7089 Frc consts -- 2.4898 0.6549 1.4240 IR Inten -- 10.1993 54.5413 105.5240 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.05 0.02 -0.00 0.00 0.00 0.00 -0.07 -0.07 5 1 0.01 0.03 0.01 0.00 -0.00 -0.01 0.00 -0.07 -0.08 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.06 7 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.03 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.01 0.00 0.00 0.09 -0.01 -0.04 9 7 -0.02 0.15 0.05 -0.04 -0.00 -0.01 0.04 -0.09 -0.06 10 7 0.05 -0.06 -0.17 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.01 0.01 -0.03 -0.10 -0.18 14 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.13 15 6 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.06 -0.07 0.02 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.05 -0.06 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 18 6 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.02 -0.01 21 6 -0.02 -0.13 0.03 -0.01 -0.00 -0.02 0.01 0.20 0.17 22 6 -0.02 0.03 0.09 0.04 0.00 0.01 -0.03 -0.09 -0.04 23 6 -0.01 -0.09 -0.07 -0.17 0.00 -0.04 -0.03 0.06 0.01 24 6 0.06 -0.05 -0.12 0.13 -0.00 0.04 0.01 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.08 -0.01 -0.01 -0.01 -0.00 -0.01 26 6 -0.03 0.31 -0.01 0.02 -0.01 0.00 0.00 0.01 0.01 27 6 -0.03 0.25 -0.02 -0.04 -0.01 -0.01 -0.01 0.02 0.00 28 6 -0.02 0.04 0.12 0.08 0.01 0.01 0.01 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.00 30 6 -0.02 -0.21 0.19 0.01 0.01 -0.00 -0.00 -0.03 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.03 33 1 -0.04 -0.00 0.03 0.01 -0.00 -0.00 -0.19 0.02 0.07 34 1 -0.09 -0.00 0.06 0.04 0.01 -0.02 -0.39 -0.06 0.18 35 1 0.05 0.00 -0.04 -0.01 0.00 0.02 0.07 -0.02 -0.20 36 1 -0.07 -0.13 0.03 0.09 -0.01 -0.00 -0.46 0.21 0.21 37 1 0.12 -0.03 0.06 0.87 -0.03 0.24 0.19 0.06 0.08 38 1 -0.08 0.27 0.28 0.21 0.01 0.03 0.01 0.01 0.04 39 1 0.01 0.11 -0.15 0.02 -0.01 0.00 -0.00 0.01 -0.00 40 1 0.02 -0.18 -0.03 0.05 0.01 0.02 0.02 -0.01 -0.02 41 1 -0.08 0.05 0.41 0.25 0.03 0.04 0.04 -0.01 0.03 42 1 0.07 -0.03 -0.06 0.01 0.01 0.01 -0.12 -0.07 -0.26 43 1 -0.02 -0.05 -0.09 0.00 0.00 0.01 0.11 0.03 -0.17 55 56 57 A A A Frequencies -- 841.9293 845.9378 853.8443 Red. masses -- 1.5901 1.3543 3.7091 Frc consts -- 0.6641 0.5710 1.5932 IR Inten -- 66.0459 18.3515 403.5733 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.05 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 0.05 0.03 0.04 3 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.04 -0.04 4 8 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.15 -0.02 5 1 -0.00 0.04 0.01 -0.00 -0.03 0.00 -0.01 -0.28 0.01 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.02 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 9 7 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.06 -0.03 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 13 6 -0.05 -0.03 -0.02 0.02 0.01 -0.00 0.17 0.06 -0.03 14 6 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.10 0.06 0.02 15 6 0.05 -0.01 -0.05 -0.01 0.01 -0.01 -0.09 0.11 -0.10 16 6 -0.12 -0.02 0.09 0.00 0.00 -0.01 -0.02 0.05 -0.07 17 6 0.02 0.00 -0.03 -0.01 -0.00 0.00 -0.06 -0.03 0.01 18 6 0.04 0.02 -0.06 0.01 -0.01 0.00 0.10 -0.07 0.02 19 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.08 0.03 20 6 -0.02 0.01 0.01 0.00 0.01 0.00 0.04 0.07 0.03 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.08 0.11 0.03 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.03 -0.04 0.01 23 6 -0.01 0.03 0.04 0.00 0.00 0.02 -0.02 0.07 0.14 24 6 -0.01 0.01 0.02 -0.03 0.00 -0.00 -0.01 0.02 0.05 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.02 0.02 0.03 -0.01 27 6 -0.00 0.02 -0.02 -0.09 -0.01 -0.02 0.03 0.04 -0.03 28 6 0.00 0.00 0.01 0.04 0.01 0.01 -0.00 0.01 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.01 -0.05 -0.01 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.02 -0.05 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 -0.07 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.01 0.03 34 1 0.66 -0.02 -0.51 -0.03 0.00 0.03 -0.06 0.05 0.10 35 1 -0.32 0.02 0.34 0.01 -0.00 0.01 -0.08 -0.01 0.28 36 1 -0.06 0.03 0.07 0.06 0.01 0.02 0.48 0.07 0.25 37 1 -0.01 0.05 0.06 0.00 0.01 0.04 -0.16 0.14 0.20 38 1 0.02 0.02 0.02 0.63 0.08 0.14 -0.15 0.01 -0.01 39 1 0.03 0.01 -0.02 0.60 0.07 0.13 -0.13 -0.01 -0.10 40 1 -0.00 -0.02 -0.02 -0.27 -0.03 -0.07 0.14 -0.03 -0.02 41 1 -0.01 -0.02 0.01 -0.27 -0.03 -0.06 0.12 -0.03 0.05 42 1 -0.10 -0.02 -0.04 0.03 0.00 -0.01 0.31 0.03 -0.07 43 1 0.00 0.03 -0.00 0.01 -0.00 -0.01 0.13 -0.02 -0.07 58 59 60 A A A Frequencies -- 864.8786 866.4290 869.8137 Red. masses -- 1.4644 1.7430 1.6266 Frc consts -- 0.6454 0.7709 0.7251 IR Inten -- 13.9982 34.6492 36.1689 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.04 0.00 0.00 0.01 0.00 5 1 0.00 -0.00 0.00 0.01 0.06 -0.03 0.00 0.01 0.00 6 7 0.04 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.05 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 11 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 -0.00 13 6 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.01 -0.00 0.00 14 6 0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.01 -0.00 -0.00 15 6 0.01 -0.01 0.00 0.01 -0.02 0.03 0.00 -0.00 0.01 16 6 -0.00 -0.00 0.01 0.07 -0.02 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.09 -0.00 0.09 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.11 0.02 -0.12 -0.01 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 22 6 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.00 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.03 -0.01 0.01 24 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.02 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.01 0.03 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.01 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 0.01 0.02 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.01 -0.02 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.13 -0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 33 1 0.94 0.04 0.21 -0.01 0.01 -0.00 -0.00 0.00 -0.00 34 1 0.02 -0.00 -0.01 -0.37 -0.02 0.24 -0.00 -0.00 0.00 35 1 -0.01 0.00 0.00 -0.58 -0.02 0.62 0.01 0.00 -0.02 36 1 -0.07 0.01 -0.00 0.03 -0.02 -0.04 -0.02 -0.00 -0.02 37 1 0.01 0.01 0.01 -0.01 0.00 0.02 -0.09 -0.00 -0.01 38 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.17 0.02 0.04 39 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.18 0.02 0.04 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.69 0.07 0.16 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.58 0.06 0.13 42 1 -0.03 -0.00 -0.02 -0.11 -0.01 -0.01 -0.02 -0.00 0.00 43 1 -0.01 0.01 0.02 -0.00 0.03 0.03 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 884.6624 889.9113 899.8330 Red. masses -- 2.3935 2.8998 1.4093 Frc consts -- 1.1037 1.3530 0.6723 IR Inten -- 189.5044 10.5691 8.6070 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.06 0.02 -0.00 -0.07 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 4 8 0.01 0.02 -0.01 0.02 0.11 0.01 -0.00 -0.00 0.00 5 1 0.03 -0.13 0.04 0.04 0.05 0.00 -0.00 0.01 0.00 6 7 -0.00 0.01 0.03 -0.00 -0.00 0.01 0.04 0.00 0.01 7 7 -0.00 0.02 -0.00 0.00 0.02 -0.01 0.03 -0.00 0.01 8 7 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 7 -0.02 0.03 -0.03 -0.02 -0.05 0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.18 -0.01 -0.04 12 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 13 6 0.06 -0.02 -0.07 -0.04 -0.07 -0.00 -0.00 0.01 0.00 14 6 -0.08 0.01 0.07 0.02 -0.07 0.01 0.00 0.00 0.00 15 6 0.05 -0.03 0.01 0.03 -0.05 0.07 0.00 -0.00 0.00 16 6 -0.00 -0.01 0.04 0.05 -0.03 0.03 0.00 -0.00 0.00 17 6 0.01 0.01 0.01 0.03 0.01 0.01 -0.00 0.00 0.00 18 6 -0.01 0.03 -0.03 -0.08 0.05 0.00 0.00 0.00 -0.00 19 6 -0.00 0.01 -0.01 -0.00 0.05 -0.02 -0.00 0.00 -0.00 20 6 -0.02 -0.03 0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 21 6 -0.16 -0.00 0.01 -0.11 -0.00 -0.11 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.02 0.05 0.01 0.00 0.00 0.00 -0.00 23 6 0.05 -0.03 -0.16 -0.04 0.04 0.18 -0.00 -0.00 0.00 24 6 0.02 -0.01 -0.07 -0.02 0.02 0.09 -0.00 -0.00 0.00 25 6 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.03 0.05 0.02 0.04 -0.05 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 29 6 -0.01 0.06 0.01 0.01 -0.07 -0.01 0.00 -0.00 -0.00 30 6 -0.01 0.04 -0.01 0.01 -0.05 0.01 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 0.03 -0.01 0.01 -0.00 -0.03 -0.02 0.94 0.06 0.24 33 1 0.04 -0.00 0.05 -0.02 0.01 0.01 -0.14 -0.01 -0.03 34 1 0.12 -0.01 -0.06 -0.04 -0.03 0.04 -0.00 -0.00 0.00 35 1 -0.11 0.01 0.07 0.17 0.03 -0.30 -0.00 0.00 0.00 36 1 0.77 -0.06 0.25 0.71 -0.03 -0.06 0.00 -0.00 -0.00 37 1 -0.04 -0.10 -0.30 -0.17 0.13 0.28 -0.00 0.00 0.01 38 1 0.01 -0.03 -0.01 -0.04 0.03 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.08 -0.03 -0.00 -0.10 -0.00 -0.00 -0.00 40 1 0.01 0.05 0.06 -0.00 -0.06 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.05 -0.01 -0.02 -0.06 0.01 0.00 -0.00 -0.00 42 1 0.07 -0.01 -0.15 -0.20 -0.02 -0.08 0.01 0.00 0.01 43 1 0.10 0.00 -0.08 0.07 0.07 0.04 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 912.7160 933.9689 970.2368 Red. masses -- 3.8690 5.3420 5.6360 Frc consts -- 1.8990 2.7455 3.1259 IR Inten -- 313.3406 111.3717 12.8495 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.02 0.02 -0.07 0.00 0.00 -0.00 2 9 -0.06 -0.04 -0.07 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.03 0.03 0.03 0.01 0.00 0.00 0.01 0.01 0.00 4 8 -0.04 -0.13 0.00 -0.02 -0.05 -0.01 -0.00 0.01 0.01 5 1 -0.06 -0.10 0.09 -0.01 -0.08 -0.03 0.04 -0.22 0.01 6 7 0.01 -0.00 -0.03 0.00 0.00 0.00 -0.08 0.32 0.23 7 7 -0.00 -0.07 0.04 -0.00 -0.02 0.02 0.05 -0.07 -0.19 8 7 -0.02 0.03 -0.00 0.01 0.01 -0.01 -0.03 -0.17 0.04 9 7 -0.02 -0.05 0.05 0.03 0.24 -0.09 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.05 0.09 -0.24 12 6 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.01 -0.11 0.15 13 6 0.03 0.21 -0.02 0.01 0.08 -0.04 0.07 -0.06 0.07 14 6 -0.06 0.12 -0.16 -0.04 0.04 0.05 -0.09 0.04 -0.08 15 6 0.12 -0.10 0.11 0.04 -0.03 0.01 0.01 -0.02 0.02 16 6 0.08 -0.03 0.10 0.02 -0.06 0.05 0.02 -0.00 0.02 17 6 0.04 0.03 0.05 0.03 0.01 0.02 0.01 0.01 0.01 18 6 -0.05 0.09 -0.08 -0.02 0.07 -0.03 -0.01 0.02 -0.02 19 6 -0.00 0.05 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 21 6 0.02 0.01 0.00 0.00 -0.01 0.04 0.05 -0.01 0.01 22 6 -0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.03 -0.08 -0.28 0.29 -0.00 -0.01 0.01 24 6 -0.02 0.03 0.07 0.05 -0.05 -0.19 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.02 -0.03 -0.09 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.07 0.03 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.08 0.10 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.12 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.06 -0.02 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 -0.06 0.08 0.04 -0.03 0.03 0.01 0.14 -0.20 -0.38 33 1 0.03 -0.05 -0.05 0.02 -0.02 -0.00 0.03 -0.39 -0.27 34 1 0.05 -0.03 0.10 0.05 -0.06 0.01 0.04 -0.00 0.04 35 1 -0.18 0.04 0.02 -0.05 0.06 -0.01 -0.04 0.01 0.01 36 1 0.05 -0.00 0.09 -0.05 -0.01 0.09 -0.16 -0.00 -0.00 37 1 0.01 0.03 -0.08 -0.16 -0.05 0.62 0.01 -0.01 0.02 38 1 0.00 0.03 -0.02 -0.01 -0.08 0.10 -0.00 0.00 -0.00 39 1 0.02 0.01 -0.06 -0.09 -0.02 0.14 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.05 0.11 0.10 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.01 0.07 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.32 0.21 0.00 0.09 -0.01 0.00 -0.18 43 1 -0.41 -0.31 -0.14 -0.13 -0.13 -0.12 0.05 0.12 0.25 67 68 69 A A A Frequencies -- 979.9071 983.6446 1002.0533 Red. masses -- 1.3429 3.0674 1.3576 Frc consts -- 0.7597 1.7487 0.8032 IR Inten -- 0.6232 115.8423 0.5201 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.12 0.53 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.02 0.11 0.05 -0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.01 -0.14 0.01 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.04 0.01 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 10 7 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 0.02 0.02 -0.07 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.17 0.10 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.03 0.12 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.09 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 24 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 25 6 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 26 6 0.11 0.01 0.02 -0.00 -0.00 0.00 0.04 0.01 0.01 27 6 -0.12 -0.01 -0.03 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 28 6 0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.03 0.00 0.01 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 0.08 -0.05 -0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.06 -0.11 -0.08 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.07 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.09 -0.01 -0.04 -0.00 0.00 0.00 36 1 0.01 -0.00 0.00 0.29 -0.01 0.02 -0.00 -0.00 -0.01 37 1 -0.02 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.01 38 1 -0.61 -0.07 -0.13 0.00 0.00 -0.00 -0.18 -0.02 -0.04 39 1 0.68 0.07 0.15 -0.00 -0.00 0.00 0.20 0.02 0.04 40 1 0.19 0.02 0.05 -0.00 0.01 0.01 -0.61 -0.06 -0.14 41 1 -0.21 -0.02 -0.05 0.00 0.00 0.00 0.68 0.06 0.15 42 1 0.00 -0.00 0.00 0.16 -0.04 0.33 0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.31 -0.27 -0.27 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.5998 1021.3684 1028.5021 Red. masses -- 3.6517 4.8369 4.0953 Frc consts -- 2.2061 2.9729 2.5524 IR Inten -- 62.8574 689.2104 73.6437 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.01 0.01 0.01 3 9 -0.01 -0.01 -0.01 0.05 0.04 0.04 0.01 0.01 0.01 4 8 -0.00 0.12 -0.00 0.01 0.08 0.00 -0.00 0.02 -0.00 5 1 0.09 -0.28 -0.08 0.03 -0.14 0.13 -0.02 0.08 0.02 6 7 -0.00 0.04 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.16 0.05 0.01 0.30 -0.08 8 7 0.02 0.05 -0.02 0.00 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.09 -0.04 0.00 0.00 -0.01 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.08 0.01 0.03 -0.27 -0.03 13 6 0.07 0.08 -0.07 0.05 0.02 -0.03 -0.02 0.13 -0.00 14 6 -0.19 -0.16 0.22 -0.09 -0.09 -0.02 -0.03 -0.05 0.12 15 6 -0.00 0.05 -0.07 0.08 -0.17 0.07 0.03 -0.04 -0.00 16 6 0.02 -0.08 0.04 -0.07 0.29 -0.06 -0.03 0.08 -0.02 17 6 0.03 0.01 0.02 -0.07 -0.01 -0.06 -0.02 -0.00 -0.02 18 6 -0.01 0.07 -0.03 0.07 -0.23 0.06 0.03 -0.07 0.02 19 6 0.01 -0.02 0.01 -0.02 0.13 -0.03 -0.00 0.04 -0.01 20 6 0.00 0.04 0.02 -0.09 -0.14 -0.06 -0.03 -0.03 -0.02 21 6 0.08 -0.07 -0.05 0.01 0.02 0.03 0.03 -0.04 -0.03 22 6 -0.01 0.09 -0.02 -0.00 -0.01 -0.00 -0.00 0.05 -0.01 23 6 0.00 0.06 -0.01 -0.01 -0.03 0.04 -0.00 0.01 0.01 24 6 -0.00 -0.02 0.02 0.01 0.02 -0.02 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.04 0.15 0.04 -0.02 0.17 0.04 0.02 -0.31 -0.08 33 1 -0.02 0.03 0.02 -0.03 0.12 0.06 0.06 -0.43 -0.25 34 1 0.13 -0.09 0.08 -0.08 0.31 -0.33 -0.02 0.08 -0.13 35 1 -0.06 0.14 0.09 -0.11 -0.55 0.00 -0.05 -0.17 0.03 36 1 -0.24 0.00 -0.58 0.00 0.03 -0.04 -0.04 -0.00 -0.30 37 1 0.02 0.08 0.02 -0.03 0.01 0.10 -0.01 0.04 0.05 38 1 0.01 -0.00 0.01 -0.02 -0.02 0.05 -0.01 -0.02 0.04 39 1 -0.01 0.00 -0.01 -0.00 0.03 0.02 -0.00 0.03 0.00 40 1 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.03 41 1 -0.02 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.03 0.00 42 1 0.19 0.02 0.14 0.01 0.02 0.05 0.25 0.02 0.25 43 1 0.07 -0.18 -0.31 0.05 -0.09 -0.13 -0.26 -0.16 -0.06 73 74 75 A A A Frequencies -- 1032.8935 1084.3477 1142.2363 Red. masses -- 2.8893 2.3249 1.4161 Frc consts -- 1.8161 1.6106 1.0886 IR Inten -- 12.9639 29.2646 8.1502 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 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 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.02 0.01 -0.01 -0.14 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -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 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.07 -0.00 0.01 0.02 15 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 0.01 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 0.00 0.03 0.00 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.02 -0.08 -0.08 -0.00 -0.02 0.01 25 6 0.01 -0.01 -0.02 0.04 -0.07 -0.15 -0.01 -0.04 0.05 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.18 0.10 -0.01 -0.02 0.05 0.02 0.02 -0.09 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.01 0.20 -0.05 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 0.00 -0.18 0.09 0.00 0.05 -0.04 0.02 0.00 -0.08 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 32 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.01 -0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.02 -0.00 36 1 0.00 0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 0.01 37 1 -0.01 0.05 0.03 -0.13 0.61 0.57 -0.01 0.00 -0.00 38 1 0.06 0.25 -0.38 -0.06 -0.08 0.27 -0.08 0.02 0.37 39 1 0.07 -0.43 -0.09 -0.01 -0.02 0.05 0.11 -0.29 -0.35 40 1 0.07 0.26 -0.35 -0.06 0.06 0.21 -0.11 -0.03 0.50 41 1 0.05 -0.45 -0.12 -0.02 0.15 0.03 0.13 -0.40 -0.40 42 1 0.01 0.00 0.02 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.01 -0.01 -0.00 -0.02 0.02 0.05 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1150.6205 1156.6903 1158.1783 Red. masses -- 2.5021 1.9683 2.0186 Frc consts -- 1.9518 1.5516 1.5953 IR Inten -- 44.9623 136.2692 80.9023 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 0.02 0.02 0.03 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.01 0.04 0.03 0.04 -0.01 -0.01 -0.01 4 8 0.00 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.06 0.19 0.01 0.01 -0.01 -0.05 0.00 -0.01 0.01 6 7 0.01 -0.01 -0.03 -0.00 -0.03 0.01 0.01 -0.12 0.01 7 7 0.00 0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.01 -0.03 8 7 0.00 -0.11 0.07 0.00 0.01 -0.02 0.01 -0.02 -0.05 9 7 0.01 -0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.03 0.00 0.05 -0.02 0.01 0.19 -0.10 12 6 -0.01 0.13 0.02 -0.00 -0.04 0.02 -0.01 -0.10 0.08 13 6 -0.03 -0.04 -0.03 -0.00 -0.00 0.01 -0.01 0.00 0.04 14 6 -0.02 0.17 0.15 0.02 0.01 0.00 -0.00 0.00 -0.01 15 6 0.03 -0.01 0.00 -0.03 0.01 -0.03 0.01 -0.00 0.01 16 6 -0.01 0.02 -0.00 0.04 0.02 0.03 -0.01 -0.01 -0.01 17 6 0.00 0.01 0.00 -0.06 -0.07 -0.07 0.01 0.02 0.02 18 6 0.03 -0.02 0.03 0.04 0.02 0.04 -0.01 -0.01 -0.01 19 6 -0.01 -0.00 -0.00 -0.02 -0.03 -0.01 0.00 0.01 0.00 20 6 -0.05 -0.04 -0.04 -0.14 -0.09 -0.13 0.04 0.03 0.04 21 6 0.02 -0.10 -0.06 -0.00 0.01 0.00 0.00 -0.00 -0.00 22 6 0.00 0.07 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.02 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 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.01 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 0.01 0.00 -0.03 -0.02 0.18 0.03 -0.06 0.66 0.10 33 1 -0.06 0.27 0.22 -0.02 0.02 0.12 -0.13 0.20 0.58 34 1 -0.06 0.03 -0.12 0.34 0.00 0.48 -0.09 -0.00 -0.13 35 1 0.03 -0.00 0.04 0.27 0.60 0.25 -0.07 -0.15 -0.07 36 1 0.02 -0.07 -0.34 0.02 0.02 -0.06 -0.01 -0.01 0.03 37 1 -0.01 0.02 0.05 -0.01 0.01 0.02 0.00 0.00 -0.00 38 1 0.00 0.01 -0.03 -0.01 -0.00 0.02 0.00 0.00 -0.01 39 1 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 40 1 0.01 -0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.39 -0.08 -0.51 -0.11 0.01 0.08 -0.03 0.01 0.06 43 1 -0.27 0.07 0.26 0.04 -0.01 -0.03 -0.01 0.03 0.07 79 80 81 A A A Frequencies -- 1199.0643 1202.5987 1213.0343 Red. masses -- 4.6721 1.4807 1.6739 Frc consts -- 3.9577 1.2617 1.4512 IR Inten -- 122.6695 5.9919 17.4634 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 -0.09 -0.08 -0.09 0.00 0.00 0.00 0.01 0.01 0.01 3 9 0.04 0.03 0.04 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 4 8 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 5 1 -0.00 -0.03 0.03 -0.00 0.01 -0.00 0.02 -0.19 0.06 6 7 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 7 7 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 8 7 0.01 0.06 -0.03 -0.00 -0.01 0.01 0.00 0.03 -0.02 9 7 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 12 6 0.01 -0.05 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.01 13 6 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 14 6 0.03 0.05 0.02 -0.00 -0.01 0.00 -0.02 0.05 -0.00 15 6 -0.08 0.08 -0.08 -0.00 -0.00 -0.00 0.11 0.00 0.11 16 6 0.02 0.05 0.03 0.00 -0.00 -0.00 -0.03 -0.05 -0.02 17 6 0.20 0.20 0.22 -0.01 -0.01 -0.01 -0.02 -0.05 -0.03 18 6 0.12 -0.01 0.12 -0.01 0.00 -0.01 0.02 -0.03 0.03 19 6 -0.02 -0.18 -0.01 0.00 0.01 0.00 -0.06 -0.01 -0.06 20 6 -0.17 -0.03 -0.17 0.01 -0.00 0.01 0.00 0.09 -0.01 21 6 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.01 22 6 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.01 23 6 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.01 0.02 26 6 -0.00 -0.00 0.01 -0.00 -0.04 0.03 -0.00 -0.00 0.01 27 6 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.01 28 6 -0.00 0.00 0.02 -0.04 0.05 0.15 -0.00 0.00 0.01 29 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 -0.01 -0.01 30 6 -0.00 0.01 0.00 0.00 0.05 -0.03 -0.00 0.00 0.01 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 32 1 -0.01 0.06 0.04 0.00 -0.00 -0.00 -0.01 0.02 0.02 33 1 0.04 -0.12 -0.13 -0.01 0.02 0.02 0.02 -0.06 -0.07 34 1 -0.35 0.10 -0.49 0.03 -0.00 0.04 -0.39 -0.03 -0.54 35 1 0.05 -0.26 0.03 -0.02 -0.01 -0.01 0.28 0.54 0.21 36 1 0.02 0.01 -0.05 0.01 0.01 -0.04 -0.02 -0.03 0.04 37 1 -0.01 0.03 0.04 0.03 -0.11 -0.15 -0.01 0.04 0.05 38 1 -0.02 -0.02 0.08 -0.06 -0.10 0.34 -0.01 -0.00 0.03 39 1 0.02 -0.09 -0.07 0.14 -0.50 -0.37 0.02 -0.05 -0.05 40 1 0.02 0.02 -0.10 0.10 0.12 -0.50 0.02 0.01 -0.08 41 1 -0.02 0.07 0.05 -0.06 0.27 0.14 -0.01 0.02 0.01 42 1 -0.28 0.02 0.16 0.04 -0.00 -0.02 -0.10 0.01 0.05 43 1 0.20 0.01 -0.11 -0.03 -0.00 0.02 0.07 0.01 -0.04 82 83 84 A A A Frequencies -- 1222.4445 1227.1325 1231.5037 Red. masses -- 2.2037 1.6385 2.5435 Frc consts -- 1.9403 1.4537 2.2728 IR Inten -- 34.4438 41.4796 45.5278 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.01 -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 -0.00 4 8 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.01 5 1 -0.00 0.02 0.02 -0.00 0.02 0.01 0.00 -0.06 -0.02 6 7 0.00 0.01 -0.02 0.01 0.08 -0.07 -0.00 0.06 -0.01 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.01 -0.02 0.07 8 7 -0.00 -0.04 0.00 0.02 -0.05 -0.08 0.03 0.06 -0.11 9 7 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.04 -0.03 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.01 -0.02 -0.05 11 6 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.02 0.01 -0.08 -0.01 13 6 0.00 0.02 0.00 -0.01 0.04 0.05 -0.02 -0.03 0.05 14 6 -0.00 -0.06 -0.04 -0.00 -0.06 -0.02 0.01 0.13 0.04 15 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 17 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 18 6 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 19 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.02 0.02 20 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.05 0.02 21 6 -0.00 0.03 0.02 -0.00 0.02 0.01 -0.00 -0.08 -0.01 22 6 -0.01 -0.03 0.03 -0.00 -0.02 0.00 0.01 0.10 -0.02 23 6 -0.02 0.06 0.07 0.00 -0.00 -0.01 0.01 -0.05 -0.04 24 6 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.03 25 6 0.03 -0.03 -0.10 0.00 -0.01 -0.00 -0.03 0.06 0.09 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 0.01 -0.05 -0.03 27 6 -0.02 0.02 0.08 0.01 -0.01 -0.02 -0.00 0.02 0.00 28 6 -0.04 0.06 0.16 0.02 -0.03 -0.07 -0.04 0.06 0.14 29 6 -0.02 0.03 0.08 0.00 0.00 -0.02 -0.00 -0.03 0.02 30 6 0.02 -0.02 -0.09 -0.01 -0.00 0.03 0.01 0.01 -0.03 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.02 32 1 0.02 -0.11 -0.06 0.09 -0.53 -0.24 0.04 -0.28 -0.10 33 1 -0.04 0.11 0.16 -0.15 0.33 0.60 -0.04 0.07 0.24 34 1 -0.10 0.00 -0.13 -0.05 0.00 -0.06 0.10 0.00 0.13 35 1 0.09 0.14 0.06 0.05 0.08 0.04 -0.10 -0.18 -0.08 36 1 0.04 0.05 -0.12 0.01 0.03 -0.02 -0.05 -0.10 0.15 37 1 0.09 -0.28 -0.38 0.00 -0.00 -0.00 -0.07 0.19 0.29 38 1 0.08 -0.02 -0.38 -0.04 0.00 0.17 0.07 0.00 -0.36 39 1 -0.07 0.18 0.22 0.01 -0.03 -0.04 0.01 -0.02 -0.02 40 1 -0.06 0.01 0.28 0.00 -0.00 -0.01 0.04 0.00 -0.17 41 1 0.10 -0.28 -0.31 -0.04 0.12 0.13 0.09 -0.30 -0.28 42 1 0.11 0.00 -0.04 0.08 0.02 0.03 -0.25 0.02 0.14 43 1 -0.12 -0.02 0.06 -0.09 -0.03 0.06 0.22 0.05 -0.07 85 86 87 A A A Frequencies -- 1243.1974 1257.7279 1290.0960 Red. masses -- 2.4068 4.0748 1.6058 Frc consts -- 2.1916 3.7978 1.5746 IR Inten -- 15.8857 182.6311 68.7003 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 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 0.03 0.00 0.03 0.01 0.01 0.07 -0.04 0.00 5 1 -0.01 0.10 0.02 -0.06 0.44 0.01 -0.14 0.90 0.02 6 7 0.01 -0.02 -0.02 0.00 -0.01 -0.00 -0.01 0.01 0.03 7 7 0.01 0.03 -0.03 0.00 0.01 -0.02 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.03 0.03 0.01 0.05 -0.06 9 7 -0.00 0.04 0.02 0.03 -0.17 -0.13 -0.01 0.01 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 -0.01 0.06 0.02 -0.00 0.03 0.01 0.01 -0.03 -0.02 13 6 0.01 0.04 -0.03 0.03 0.01 -0.01 0.02 -0.03 0.03 14 6 -0.00 -0.15 -0.04 -0.02 -0.11 -0.11 -0.14 0.01 -0.01 15 6 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 -0.03 0.00 16 6 0.02 -0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.03 17 6 0.02 0.02 0.02 0.02 0.03 0.02 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.02 19 6 -0.01 -0.03 -0.01 -0.00 -0.03 -0.00 0.01 0.00 0.01 20 6 -0.01 0.04 -0.02 -0.02 0.04 -0.02 0.01 0.03 0.01 21 6 -0.01 0.06 0.02 -0.05 -0.07 0.15 0.02 0.02 0.00 22 6 0.01 -0.07 -0.03 -0.01 0.24 0.10 -0.00 -0.05 -0.02 23 6 0.03 -0.06 -0.10 -0.01 -0.08 0.03 0.00 -0.01 -0.01 24 6 0.01 -0.05 -0.05 0.03 0.18 -0.08 0.00 0.02 -0.00 25 6 -0.03 0.04 0.14 -0.02 0.14 -0.00 0.00 -0.01 -0.00 26 6 0.01 -0.02 -0.02 -0.01 -0.03 0.07 0.00 0.00 -0.01 27 6 0.00 0.03 -0.02 0.01 -0.04 -0.04 -0.00 0.01 0.01 28 6 -0.02 0.02 0.09 0.00 0.04 -0.04 -0.00 -0.01 0.01 29 6 0.01 -0.04 -0.02 -0.00 -0.04 0.02 0.00 0.00 -0.00 30 6 -0.00 0.03 0.01 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 -0.00 0.05 0.00 -0.01 0.08 0.04 -0.01 0.03 0.03 33 1 -0.01 0.05 0.00 0.01 -0.01 -0.06 0.01 -0.04 -0.04 34 1 -0.04 0.00 -0.04 0.02 -0.00 0.04 -0.03 -0.01 -0.02 35 1 0.07 0.14 0.07 0.05 0.13 0.07 0.02 0.10 0.05 36 1 -0.01 0.05 0.13 -0.07 -0.10 0.43 0.07 0.05 -0.26 37 1 -0.12 0.41 0.53 0.03 -0.24 -0.15 -0.01 0.03 0.05 38 1 0.06 0.04 -0.33 -0.06 -0.07 0.30 -0.00 -0.00 0.01 39 1 0.02 -0.03 -0.07 0.02 -0.08 -0.07 -0.00 0.01 0.01 40 1 0.06 0.00 -0.24 0.02 -0.02 -0.09 -0.00 0.00 0.00 41 1 0.04 -0.15 -0.14 0.05 -0.23 -0.13 0.00 -0.00 -0.00 42 1 0.24 -0.01 -0.08 0.08 0.00 -0.04 -0.05 0.00 -0.08 43 1 -0.20 -0.06 0.05 -0.09 -0.04 0.04 0.11 0.04 0.03 88 89 90 A A A Frequencies -- 1308.1531 1311.3886 1316.4879 Red. masses -- 2.8137 2.4999 3.6064 Frc consts -- 2.8369 2.5330 3.6826 IR Inten -- 26.5277 58.3217 271.6739 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 5 1 0.01 -0.09 0.00 -0.03 0.24 -0.01 0.01 -0.05 0.00 6 7 0.01 0.17 -0.06 0.00 0.03 -0.02 0.01 0.03 -0.03 7 7 0.04 -0.01 -0.17 0.01 0.00 -0.03 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.01 -0.00 0.00 -0.03 0.02 9 7 0.01 0.00 -0.02 0.02 0.02 -0.09 -0.07 -0.03 0.25 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.20 -0.01 -0.02 0.03 -0.01 -0.03 0.03 12 6 -0.01 -0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.03 13 6 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.01 0.01 -0.01 14 6 0.02 0.00 -0.01 -0.04 -0.03 0.02 -0.01 -0.02 0.09 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.03 -0.02 16 6 -0.00 -0.00 -0.01 0.02 0.01 0.02 0.01 -0.00 0.02 17 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 18 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.03 -0.01 21 6 -0.00 0.01 0.02 0.00 -0.05 -0.02 0.02 -0.03 -0.09 22 6 -0.01 -0.02 0.04 0.02 0.13 -0.04 0.07 0.00 -0.25 23 6 0.00 -0.01 -0.01 -0.01 0.08 0.05 -0.00 -0.06 0.00 24 6 0.00 -0.00 -0.01 -0.02 -0.11 0.06 0.00 0.17 0.00 25 6 -0.00 0.02 0.01 0.01 -0.16 0.06 0.02 0.03 -0.11 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.06 0.01 -0.01 -0.05 27 6 0.00 -0.01 -0.01 -0.02 0.08 0.03 -0.01 -0.01 0.03 28 6 -0.00 0.01 -0.00 0.00 -0.10 0.04 -0.00 -0.03 0.02 29 6 -0.00 -0.01 0.01 0.01 0.04 -0.07 -0.00 0.02 0.01 30 6 0.00 -0.00 -0.00 -0.01 0.07 0.02 0.00 -0.01 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 32 1 -0.17 0.58 0.56 -0.02 0.07 0.07 -0.02 0.08 0.08 33 1 -0.05 0.07 0.24 -0.02 0.03 0.06 -0.02 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.04 -0.01 0.04 35 1 -0.01 -0.03 -0.02 0.04 0.07 0.04 0.01 0.05 0.06 36 1 0.06 0.04 -0.21 -0.20 -0.14 0.75 -0.17 -0.12 0.62 37 1 -0.00 0.01 0.01 0.03 -0.07 -0.15 -0.03 -0.00 0.10 38 1 0.00 0.00 -0.01 0.04 0.07 -0.23 -0.08 -0.09 0.40 39 1 0.00 -0.01 -0.01 0.02 -0.03 -0.06 -0.06 0.16 0.17 40 1 0.00 -0.00 -0.02 -0.02 0.02 0.08 0.01 0.04 -0.06 41 1 0.00 -0.02 -0.01 -0.05 0.20 0.12 0.04 -0.15 -0.11 42 1 0.01 0.01 0.02 -0.05 0.01 0.02 0.06 -0.01 0.03 43 1 -0.12 0.03 0.16 -0.03 -0.03 0.01 0.11 -0.03 -0.14 91 92 93 A A A Frequencies -- 1327.3193 1339.4077 1353.6847 Red. masses -- 2.5318 6.1797 2.1294 Frc consts -- 2.6281 6.5320 2.2990 IR Inten -- 52.3470 12.1016 29.7293 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 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 8 0.01 -0.01 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 5 1 -0.02 0.11 -0.01 0.06 -0.45 -0.03 0.01 -0.08 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.03 -0.03 0.14 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.00 -0.06 0.02 8 7 -0.00 -0.00 0.01 0.01 0.04 -0.07 0.02 0.05 -0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.03 -0.00 0.01 0.01 10 7 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.04 0.05 12 6 -0.00 -0.00 0.00 0.01 -0.00 -0.04 0.03 0.03 -0.12 13 6 0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.02 -0.00 0.05 14 6 -0.03 -0.01 0.03 0.09 0.08 0.02 0.02 -0.06 0.03 15 6 -0.01 -0.03 -0.01 -0.06 -0.30 -0.04 -0.00 0.03 -0.01 16 6 0.01 0.01 0.02 0.12 -0.05 0.14 -0.01 0.01 -0.02 17 6 -0.00 0.02 -0.00 -0.10 0.30 -0.12 0.02 -0.03 0.02 18 6 -0.00 -0.02 -0.00 -0.04 -0.23 -0.04 0.01 0.03 0.01 19 6 0.00 0.00 0.00 0.11 -0.03 0.12 -0.02 0.00 -0.02 20 6 -0.01 0.01 -0.01 -0.03 0.31 -0.07 0.00 -0.03 0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 22 6 0.02 0.01 -0.06 -0.01 -0.01 0.04 0.01 0.01 -0.03 23 6 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 -0.01 -0.07 0.03 0.00 -0.01 -0.01 -0.00 -0.03 0.02 25 6 0.00 0.06 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.02 26 6 -0.02 -0.03 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.01 27 6 0.02 -0.09 -0.03 0.00 0.01 -0.00 0.01 -0.02 -0.01 28 6 -0.01 0.24 -0.08 0.00 -0.01 0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.04 0.08 0.00 -0.00 -0.00 -0.01 -0.00 0.02 30 6 0.03 -0.11 -0.08 -0.00 0.01 0.01 0.00 -0.01 -0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.03 0.03 33 1 -0.01 0.01 0.03 0.02 -0.02 -0.08 0.02 0.04 -0.13 34 1 0.01 0.01 0.01 0.20 -0.06 0.21 -0.00 0.01 -0.00 35 1 0.02 0.04 0.02 0.09 0.09 0.10 0.01 0.01 0.00 36 1 -0.09 -0.05 0.35 0.10 0.02 -0.29 -0.07 -0.03 0.24 37 1 -0.01 0.07 0.05 0.00 -0.00 -0.01 0.00 0.01 -0.01 38 1 0.09 0.05 -0.42 0.00 0.00 -0.00 -0.02 -0.01 0.09 39 1 0.08 -0.32 -0.20 -0.00 0.01 -0.00 -0.03 0.09 0.07 40 1 -0.09 -0.10 0.42 0.01 0.00 -0.03 0.02 0.02 -0.10 41 1 -0.08 0.31 0.26 0.00 -0.02 -0.01 0.02 -0.05 -0.04 42 1 -0.03 0.01 0.02 0.03 -0.02 -0.08 0.19 -0.00 -0.28 43 1 0.01 -0.01 -0.02 -0.19 0.08 0.25 -0.56 0.08 0.59 94 95 96 A A A Frequencies -- 1355.2074 1376.0126 1396.2470 Red. masses -- 2.1913 1.4327 3.1883 Frc consts -- 2.3712 1.5983 3.6621 IR Inten -- 263.5548 22.4817 5.0991 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 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.13 0.01 0.01 -0.07 0.00 0.01 -0.04 -0.00 6 7 -0.01 -0.01 0.04 -0.00 -0.01 0.02 0.03 0.02 -0.12 7 7 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.05 0.09 0.16 8 7 0.01 0.01 -0.04 0.03 0.00 -0.05 0.00 0.12 -0.05 9 7 -0.01 -0.07 0.06 0.00 0.01 -0.02 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.05 -0.16 -0.18 12 6 0.01 0.01 -0.02 -0.00 0.01 0.01 -0.05 -0.07 0.21 13 6 -0.03 0.00 0.03 -0.12 0.01 0.10 0.02 -0.03 -0.00 14 6 0.03 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 16 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.01 -0.00 17 6 0.01 -0.01 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 18 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 24 6 0.02 0.17 -0.07 -0.00 -0.04 0.01 0.00 0.00 -0.00 25 6 -0.00 -0.13 0.05 -0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.07 0.07 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.10 -0.00 0.00 0.02 0.00 -0.00 -0.00 30 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.37 0.03 33 1 0.02 -0.01 -0.06 0.03 -0.06 -0.09 0.09 -0.42 -0.29 34 1 0.01 -0.01 0.02 -0.00 0.02 -0.00 0.01 0.01 0.02 35 1 -0.02 -0.02 -0.00 0.04 0.09 0.04 0.01 0.01 0.01 36 1 0.06 0.02 -0.20 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 -0.04 0.06 0.00 0.00 -0.02 -0.00 0.00 0.00 38 1 0.07 0.05 -0.34 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.11 -0.39 -0.30 -0.01 0.05 0.03 0.00 -0.00 0.00 40 1 -0.10 -0.10 0.50 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.07 0.25 0.21 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.19 -0.03 -0.13 0.63 -0.12 -0.33 0.11 -0.01 -0.37 43 1 -0.02 0.04 0.06 0.52 0.10 -0.34 -0.37 0.00 0.34 97 98 99 A A A Frequencies -- 1397.9664 1441.0512 1442.9605 Red. masses -- 3.2455 3.2071 3.0302 Frc consts -- 3.7371 3.9239 3.7173 IR Inten -- 88.3055 213.4689 33.2340 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 -0.02 0.02 0.02 0.02 -0.00 -0.01 -0.00 3 9 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.01 -0.00 -0.03 0.05 -0.00 0.02 -0.01 6 7 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.01 7 7 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 -0.01 -0.01 8 7 -0.01 0.01 0.02 0.02 -0.06 -0.06 -0.01 0.03 0.02 9 7 0.00 -0.01 -0.00 0.01 0.01 -0.03 0.01 0.03 -0.03 10 7 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 -0.02 -0.01 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.01 -0.01 0.05 0.02 0.00 -0.02 -0.01 13 6 0.02 -0.01 -0.03 0.00 0.03 0.05 -0.01 -0.01 -0.01 14 6 0.04 0.04 0.03 -0.00 -0.03 -0.01 -0.01 0.00 0.01 15 6 -0.14 -0.04 -0.14 -0.01 0.13 -0.02 0.01 -0.04 0.01 16 6 0.06 0.12 0.06 0.11 -0.03 0.12 -0.02 0.01 -0.03 17 6 0.12 -0.07 0.12 -0.09 -0.09 -0.10 0.02 0.02 0.02 18 6 -0.12 -0.14 -0.13 -0.07 0.02 -0.07 0.02 0.00 0.02 19 6 0.02 0.13 0.01 0.17 0.00 0.18 -0.04 -0.00 -0.05 20 6 0.08 -0.10 0.10 -0.09 -0.04 -0.10 0.02 0.01 0.02 21 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.04 22 6 -0.01 -0.01 0.03 -0.01 -0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.02 -0.02 24 6 0.00 0.02 -0.00 -0.01 -0.01 0.05 -0.01 -0.09 0.06 25 6 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.12 -0.06 26 6 0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.04 -0.07 -0.16 27 6 -0.00 0.01 0.01 -0.01 0.00 0.04 -0.04 0.02 0.16 28 6 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.00 0.12 -0.05 29 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.04 -0.09 -0.13 30 6 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.04 0.05 0.17 31 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 0.00 -0.02 -0.01 -0.01 0.08 0.03 0.00 -0.03 -0.01 33 1 -0.01 0.02 0.04 0.03 -0.02 -0.11 -0.01 0.01 0.04 34 1 -0.21 0.16 -0.27 -0.44 -0.00 -0.56 0.10 -0.00 0.13 35 1 0.15 0.70 0.25 -0.16 -0.16 -0.13 0.04 0.02 0.02 36 1 0.01 0.01 -0.08 -0.04 -0.00 0.15 -0.03 -0.00 0.08 37 1 -0.00 0.00 0.01 -0.01 0.03 0.04 -0.00 0.04 0.01 38 1 -0.00 -0.01 0.00 -0.02 -0.05 0.12 -0.08 -0.19 0.44 39 1 0.01 -0.03 -0.02 0.01 -0.08 -0.01 0.07 -0.38 -0.13 40 1 -0.01 -0.01 0.03 -0.02 -0.05 0.11 -0.06 -0.19 0.34 41 1 0.00 -0.01 0.00 0.01 -0.08 -0.03 0.08 -0.41 -0.18 42 1 -0.14 0.01 0.14 -0.12 0.09 -0.15 0.08 -0.04 0.00 43 1 -0.07 0.04 0.10 -0.03 -0.24 -0.17 0.04 0.07 0.03 100 101 102 A A A Frequencies -- 1454.2098 1461.5544 1479.4440 Red. masses -- 2.5516 4.5613 1.3208 Frc consts -- 3.1792 5.7408 1.7032 IR Inten -- 57.9121 456.3153 2.9849 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.00 6 7 0.01 0.04 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.02 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.03 0.04 8 7 -0.05 0.19 0.14 -0.00 0.00 0.00 0.01 -0.08 -0.06 9 7 0.00 -0.00 -0.00 0.05 0.02 -0.17 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.04 -0.04 12 6 0.02 -0.15 -0.04 0.00 -0.00 -0.00 -0.01 0.06 0.01 13 6 -0.03 -0.07 -0.08 -0.00 0.00 0.00 -0.02 -0.00 -0.06 14 6 0.00 -0.04 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 -0.00 0.05 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 16 6 0.04 -0.01 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.01 17 6 -0.03 -0.04 -0.04 0.01 0.04 0.01 -0.01 -0.01 -0.01 18 6 -0.01 0.02 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 19 6 0.05 -0.01 0.06 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 -0.00 0.01 0.02 -0.03 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 0.00 0.07 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.00 -0.09 0.16 0.36 -0.00 -0.00 0.01 25 6 0.00 -0.01 0.00 0.02 -0.05 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.01 0.01 0.04 -0.07 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.01 0.01 -0.06 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.00 -0.02 0.00 0.07 -0.00 0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.07 -0.01 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.03 -0.09 -0.07 -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 0.02 -0.18 -0.06 0.00 -0.00 -0.00 -0.01 0.11 0.03 33 1 -0.06 0.02 0.26 -0.00 -0.00 0.00 0.03 -0.00 -0.11 34 1 -0.14 -0.00 -0.18 0.08 -0.02 0.11 -0.02 0.00 -0.03 35 1 -0.06 -0.08 -0.05 0.03 0.04 0.03 -0.01 -0.03 -0.01 36 1 -0.02 -0.00 0.09 -0.02 0.01 0.07 0.01 -0.00 -0.02 37 1 -0.00 -0.00 0.01 -0.12 0.25 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.02 -0.05 -0.00 0.19 -0.00 -0.00 0.01 39 1 -0.00 0.02 0.01 -0.08 0.23 0.24 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.06 0.03 0.27 -0.00 -0.00 0.01 41 1 -0.01 0.02 0.01 -0.07 0.26 0.21 0.00 -0.00 0.00 42 1 0.54 -0.22 0.00 0.02 -0.00 -0.02 0.20 -0.16 0.70 43 1 0.07 0.47 0.35 -0.00 0.00 0.00 0.17 0.53 0.28 103 104 105 A A A Frequencies -- 1531.0439 1539.8215 1541.5373 Red. masses -- 4.5737 6.8070 3.9598 Frc consts -- 6.3167 9.5092 5.5441 IR Inten -- 89.5886 711.3093 185.9034 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.00 -0.04 0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 6 7 0.01 -0.01 -0.04 -0.01 0.01 0.03 0.05 -0.06 -0.17 7 7 0.01 -0.03 -0.03 -0.00 0.02 0.02 0.03 -0.11 -0.08 8 7 -0.00 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.00 -0.12 9 7 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.06 0.04 0.01 -0.04 -0.03 -0.05 0.21 0.17 12 6 -0.01 0.01 0.06 0.01 -0.01 -0.04 -0.07 0.08 0.28 13 6 0.02 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 0.02 14 6 0.04 0.01 -0.05 0.01 -0.04 -0.06 -0.01 -0.01 0.01 15 6 -0.06 -0.10 -0.06 0.11 0.31 0.10 0.02 0.05 0.02 16 6 0.03 0.07 0.03 -0.09 -0.16 -0.09 -0.01 -0.03 -0.01 17 6 0.01 -0.15 0.02 -0.00 0.30 -0.02 -0.00 0.06 -0.01 18 6 0.01 0.12 0.02 -0.08 -0.29 -0.09 -0.01 -0.05 -0.01 19 6 0.01 -0.04 0.01 0.06 0.09 0.06 0.00 0.02 0.01 20 6 -0.01 0.09 -0.02 -0.01 -0.21 0.01 -0.00 -0.04 0.00 21 6 -0.09 -0.09 0.28 -0.06 -0.05 0.17 0.00 0.00 -0.02 22 6 0.08 0.08 -0.26 0.05 0.05 -0.15 -0.00 -0.00 0.01 23 6 -0.00 0.03 0.01 -0.01 0.05 0.04 0.00 -0.00 -0.00 24 6 -0.02 -0.10 0.06 0.00 -0.10 -0.01 -0.00 0.01 0.02 25 6 -0.02 0.03 0.06 -0.02 0.03 0.07 0.01 -0.02 -0.03 26 6 0.02 0.04 -0.09 0.01 0.03 -0.07 -0.00 -0.01 0.02 27 6 0.01 -0.09 -0.01 0.01 -0.07 -0.01 -0.01 0.02 0.01 28 6 -0.02 0.06 0.06 -0.02 0.05 0.05 0.01 -0.01 -0.03 29 6 0.01 0.02 -0.05 0.01 0.01 -0.04 -0.01 -0.01 0.03 30 6 0.01 -0.05 -0.02 0.01 -0.04 -0.01 -0.00 0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.02 -0.14 -0.04 -0.01 0.09 0.02 0.07 -0.55 -0.16 33 1 0.02 -0.08 -0.07 -0.02 0.06 0.07 0.11 -0.37 -0.40 34 1 -0.08 0.08 -0.12 0.13 -0.19 0.21 0.02 -0.03 0.04 35 1 -0.06 -0.09 -0.08 0.09 0.26 0.21 0.02 0.04 0.04 36 1 0.16 -0.02 -0.51 0.06 -0.00 -0.22 -0.01 -0.00 0.04 37 1 -0.00 0.04 0.03 0.01 -0.01 -0.05 -0.00 0.01 0.01 38 1 -0.07 -0.03 0.34 -0.05 -0.02 0.27 0.02 0.01 -0.10 39 1 -0.06 0.17 0.20 -0.05 0.13 0.15 0.02 -0.07 -0.06 40 1 -0.05 -0.03 0.23 -0.04 -0.02 0.18 0.02 0.01 -0.10 41 1 -0.05 0.14 0.15 -0.04 0.11 0.11 0.02 -0.07 -0.07 42 1 -0.08 0.02 -0.03 0.05 -0.02 0.02 0.05 -0.04 0.08 43 1 -0.07 -0.05 0.02 -0.02 0.03 0.03 -0.05 0.12 0.17 106 107 108 A A A Frequencies -- 1547.4995 1592.8356 1617.0148 Red. masses -- 3.2726 6.4125 7.8383 Frc consts -- 4.6174 9.5856 12.0754 IR Inten -- 45.1809 0.3573 98.7503 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 0.01 0.01 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.03 6 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.03 -0.03 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 -0.01 0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.01 -0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.12 0.06 -0.12 16 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.26 -0.08 0.31 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.19 0.19 -0.23 18 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.15 0.03 0.15 19 6 0.01 0.00 0.02 0.01 0.00 0.01 -0.25 0.04 -0.27 20 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.15 -0.21 0.18 21 6 -0.05 -0.04 0.13 -0.02 -0.01 0.05 -0.02 -0.00 0.04 22 6 0.04 0.04 -0.13 0.02 0.01 -0.06 0.01 0.00 -0.03 23 6 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.01 24 6 -0.04 0.01 0.16 -0.01 -0.08 0.05 -0.00 0.00 0.01 25 6 0.05 -0.10 -0.15 0.00 0.34 -0.15 0.00 0.00 -0.01 26 6 -0.01 -0.04 0.07 -0.02 -0.18 0.17 -0.00 -0.00 0.00 27 6 -0.02 0.09 0.06 -0.04 0.26 0.04 -0.00 0.00 -0.00 28 6 0.03 -0.01 -0.15 0.01 -0.31 0.09 0.00 -0.00 0.00 29 6 -0.03 -0.07 0.15 0.01 0.15 -0.14 0.00 0.00 -0.00 30 6 -0.02 0.13 0.04 0.03 -0.23 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.01 0.07 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.05 0.06 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.35 -0.06 -0.42 35 1 -0.01 0.02 0.01 -0.00 0.01 0.00 0.03 -0.25 0.06 36 1 0.07 -0.01 -0.22 0.02 -0.00 -0.07 0.02 0.01 -0.10 37 1 -0.03 0.07 0.13 -0.01 0.07 0.05 -0.00 0.01 0.01 38 1 0.08 0.03 -0.38 0.09 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.09 -0.28 -0.25 0.10 -0.21 -0.35 0.00 -0.00 -0.00 40 1 0.10 0.02 -0.45 -0.07 0.10 0.24 -0.00 0.00 0.00 41 1 0.10 -0.29 -0.31 -0.06 0.08 0.26 -0.00 -0.00 0.00 42 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.05 0.01 -0.02 43 1 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1645.6900 2328.1670 3085.1020 Red. masses -- 5.6302 12.6799 1.0661 Frc consts -- 8.9840 40.4942 5.9782 IR Inten -- 22.2537 164.7085 7.9806 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 1 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 -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 -0.05 0.02 -0.05 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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.06 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 0.27 0.73 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 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.13 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.33 0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.34 -0.15 -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 0.08 0.35 0.04 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.54 0.59 112 113 114 A A A Frequencies -- 3145.7601 3171.7100 3190.1331 Red. masses -- 1.0888 1.1007 1.0884 Frc consts -- 6.3482 6.5237 6.5264 IR Inten -- 65.8305 0.8540 5.5246 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 1 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 7 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 -0.01 -0.09 0.01 -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 -0.06 0.04 -0.05 -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 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 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 -0.01 -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 0.65 -0.48 0.58 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 38 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.82 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.35 0.41 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.23 0.89 0.13 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.18 0.20 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3197.1811 3204.1684 3205.6194 Red. masses -- 1.0903 1.0880 1.0954 Frc consts -- 6.5663 6.5810 6.6320 IR Inten -- 1.3033 14.1668 6.1657 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 1 -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 7 -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 -0.00 -0.08 -0.01 -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 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.06 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -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 -0.00 -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 -0.05 -0.00 0.00 0.01 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 0.03 0.99 0.12 0.00 0.02 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.03 38 1 0.01 -0.05 -0.01 -0.00 0.01 0.00 0.08 -0.53 -0.07 39 1 0.01 0.03 -0.04 0.00 0.01 -0.01 -0.08 -0.53 0.64 40 1 -0.12 0.89 0.13 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.04 -0.26 0.30 -0.00 -0.00 0.00 -0.01 -0.04 0.05 42 1 0.00 0.00 -0.00 0.01 0.04 0.01 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3206.9388 3214.3441 3250.9292 Red. masses -- 1.0905 1.0943 1.0935 Frc consts -- 6.6077 6.6615 6.8093 IR Inten -- 1.9228 1.2891 18.3526 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 1 -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 7 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 -0.09 -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 -0.02 -0.07 0.05 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 -0.01 -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 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 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 0.01 -0.02 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.02 0.99 0.03 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 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.18 0.80 -0.56 38 1 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.01 0.08 0.01 39 1 0.00 0.00 -0.00 0.01 0.04 -0.05 0.00 0.01 -0.01 40 1 0.00 -0.00 -0.00 0.06 -0.39 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.09 -0.58 0.70 -0.00 -0.00 0.00 42 1 0.00 0.01 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 0.00 121 122 123 A A A Frequencies -- 3251.1181 3265.9967 3796.8256 Red. masses -- 1.0973 1.1000 1.0663 Frc consts -- 6.8334 6.9129 9.0567 IR Inten -- 2.1471 1.6930 43.9796 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 -0.06 -0.01 -0.01 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.13 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 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 0.04 -0.08 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.01 -0.00 -0.01 -0.08 0.05 -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 0.00 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 -0.19 -0.42 0.87 -0.03 -0.06 0.12 -0.00 0.00 -0.00 33 1 -0.01 -0.11 0.07 0.08 0.84 -0.52 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.02 -0.01 -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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5868.67415******************** X -0.20947 -0.68987 0.69296 Y 0.01674 0.70605 0.70796 Z 0.97767 -0.15990 0.13634 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01476 0.00278 0.00263 Rotational constants (GHZ): 0.30752 0.05796 0.05480 Zero-point vibrational energy 790057.2 (Joules/Mol) 188.82820 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.83 23.69 36.40 42.30 56.78 (Kelvin) 61.98 79.11 86.81 121.22 149.25 181.97 199.20 215.99 234.87 245.41 270.91 314.41 338.48 388.33 404.84 413.54 442.20 488.83 503.30 527.43 546.70 568.71 585.02 628.56 638.52 649.44 660.74 694.07 771.51 775.71 795.15 806.45 824.86 830.91 842.22 859.32 907.87 931.54 945.41 951.53 962.98 992.00 1015.15 1063.16 1067.91 1087.32 1130.40 1136.94 1161.45 1211.35 1217.12 1228.49 1244.37 1246.60 1251.47 1272.83 1280.38 1294.66 1313.19 1343.77 1395.95 1409.87 1415.25 1441.73 1456.91 1469.52 1479.79 1486.10 1560.13 1643.42 1655.49 1664.22 1666.36 1725.19 1730.27 1745.29 1758.82 1765.57 1771.86 1788.68 1809.59 1856.16 1882.14 1886.80 1894.13 1909.72 1927.11 1947.65 1949.84 1979.78 2008.89 2011.36 2073.35 2076.10 2092.28 2102.85 2128.59 2202.83 2215.46 2217.93 2226.51 2291.74 2326.52 2367.78 3349.71 4438.77 4526.05 4563.38 4589.89 4600.03 4610.08 4612.17 4614.07 4624.72 4677.36 4677.63 4699.04 5462.79 Zero-point correction= 0.300917 (Hartree/Particle) Thermal correction to Energy= 0.326280 Thermal correction to Enthalpy= 0.327224 Thermal correction to Gibbs Free Energy= 0.241082 Sum of electronic and zero-point Energies= -1754.813620 Sum of electronic and thermal Energies= -1754.788257 Sum of electronic and thermal Enthalpies= -1754.787313 Sum of electronic and thermal Free Energies= -1754.873455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.744 96.601 181.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.040 Vibrational 202.966 90.640 100.258 Vibration 1 0.593 1.986 7.374 Vibration 2 0.593 1.986 7.021 Vibration 3 0.593 1.985 6.168 Vibration 4 0.593 1.984 5.869 Vibration 5 0.594 1.981 5.286 Vibration 6 0.595 1.980 5.112 Vibration 7 0.596 1.976 4.630 Vibration 8 0.597 1.973 4.446 Vibration 9 0.601 1.960 3.789 Vibration 10 0.605 1.946 3.383 Vibration 11 0.611 1.927 2.999 Vibration 12 0.614 1.915 2.825 Vibration 13 0.618 1.903 2.671 Vibration 14 0.623 1.888 2.512 Vibration 15 0.626 1.879 2.429 Vibration 16 0.633 1.856 2.245 Vibration 17 0.646 1.813 1.971 Vibration 18 0.655 1.787 1.839 Vibration 19 0.674 1.729 1.597 Vibration 20 0.681 1.708 1.525 Vibration 21 0.685 1.697 1.489 Vibration 22 0.697 1.660 1.377 Vibration 23 0.720 1.596 1.213 Vibration 24 0.727 1.576 1.167 Vibration 25 0.739 1.541 1.094 Vibration 26 0.750 1.513 1.039 Vibration 27 0.762 1.480 0.980 Vibration 28 0.771 1.456 0.939 Vibration 29 0.797 1.390 0.836 Vibration 30 0.803 1.375 0.815 Vibration 31 0.810 1.358 0.792 Vibration 32 0.817 1.340 0.768 Vibration 33 0.839 1.289 0.704 Vibration 34 0.891 1.170 0.573 Vibration 35 0.894 1.163 0.567 Vibration 36 0.908 1.134 0.539 Vibration 37 0.916 1.117 0.523 Vibration 38 0.930 1.089 0.498 Vibration 39 0.934 1.080 0.490 Vibration 40 0.942 1.063 0.476 Vibration 41 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.128878-110 -110.889820 -255.333246 Total V=0 0.332829D+28 27.522222 63.372257 Vib (Bot) 0.136653-126 -126.864381 -292.116032 Vib (Bot) 1 0.150315D+02 1.177002 2.710147 Vib (Bot) 2 0.125837D+02 1.099809 2.532403 Vib (Bot) 3 0.818630D+01 0.913088 2.102462 Vib (Bot) 4 0.704180D+01 0.847684 1.951864 Vib (Bot) 5 0.524329D+01 0.719604 1.656949 Vib (Bot) 6 0.480180D+01 0.681404 1.568990 Vib (Bot) 7 0.375782D+01 0.574936 1.323840 Vib (Bot) 8 0.342238D+01 0.534328 1.230335 Vib (Bot) 9 0.244280D+01 0.387888 0.893146 Vib (Bot) 10 0.197690D+01 0.295984 0.681528 Vib (Bot) 11 0.161330D+01 0.207716 0.478283 Vib (Bot) 12 0.146929D+01 0.167107 0.384778 Vib (Bot) 13 0.135068D+01 0.130554 0.300611 Vib (Bot) 14 0.123717D+01 0.092428 0.212823 Vib (Bot) 15 0.118126D+01 0.072346 0.166583 Vib (Bot) 16 0.106358D+01 0.026770 0.061640 Vib (Bot) 17 0.905733D+00 -0.043000 -0.099011 Vib (Bot) 18 0.835277D+00 -0.078169 -0.179992 Vib (Bot) 19 0.716082D+00 -0.145037 -0.333961 Vib (Bot) 20 0.682787D+00 -0.165715 -0.381573 Vib (Bot) 21 0.666256D+00 -0.176359 -0.406081 Vib (Bot) 22 0.616191D+00 -0.210285 -0.484198 Vib (Bot) 23 0.546611D+00 -0.262322 -0.604018 Vib (Bot) 24 0.527493D+00 -0.277784 -0.639620 Vib (Bot) 25 0.497793D+00 -0.302951 -0.697571 Vib (Bot) 26 0.475840D+00 -0.322539 -0.742673 Vib (Bot) 27 0.452477D+00 -0.344403 -0.793018 Vib (Bot) 28 0.436217D+00 -0.360298 -0.829616 Vib (Bot) 29 0.396682D+00 -0.401557 -0.924620 Vib (Bot) 30 0.388347D+00 -0.410780 -0.945856 Vib (Bot) 31 0.379484D+00 -0.420806 -0.968942 Vib (Bot) 32 0.370604D+00 -0.431090 -0.992620 Vib (Bot) 33 0.345983D+00 -0.460946 -1.061367 Vib (Bot) 34 0.296513D+00 -0.527956 -1.215663 Vib (Bot) 35 0.294099D+00 -0.531507 -1.223839 Vib (Bot) 36 0.283234D+00 -0.547855 -1.261482 Vib (Bot) 37 0.277148D+00 -0.557289 -1.283204 Vib (Bot) 38 0.267576D+00 -0.572553 -1.318353 Vib (Bot) 39 0.264515D+00 -0.577549 -1.329857 Vib (Bot) 40 0.258916D+00 -0.586842 -1.351253 Vib (Bot) 41 0.250713D+00 -0.600823 -1.383446 Vib (V=0) 0.352907D+12 11.547661 26.589472 Vib (V=0) 1 0.155398D+02 1.191445 2.743404 Vib (V=0) 2 0.130936D+02 1.117060 2.572126 Vib (V=0) 3 0.870155D+01 0.939597 2.163502 Vib (V=0) 4 0.755953D+01 0.878495 2.022809 Vib (V=0) 5 0.576707D+01 0.760956 1.752165 Vib (V=0) 6 0.532776D+01 0.726545 1.672931 Vib (V=0) 7 0.429094D+01 0.632553 1.456506 Vib (V=0) 8 0.395871D+01 0.597554 1.375918 Vib (V=0) 9 0.299345D+01 0.476172 1.096426 Vib (V=0) 10 0.253915D+01 0.404688 0.931828 Vib (V=0) 11 0.218901D+01 0.340247 0.783448 Vib (V=0) 12 0.205203D+01 0.312185 0.718832 Vib (V=0) 13 0.194026D+01 0.287860 0.662822 Vib (V=0) 14 0.183438D+01 0.263490 0.606709 Vib (V=0) 15 0.178272D+01 0.251084 0.578142 Vib (V=0) 16 0.167525D+01 0.224078 0.515960 Vib (V=0) 17 0.153458D+01 0.185989 0.428255 Vib (V=0) 18 0.147349D+01 0.168348 0.387636 Vib (V=0) 19 0.137337D+01 0.137787 0.317267 Vib (V=0) 20 0.134628D+01 0.129137 0.297349 Vib (V=0) 21 0.133300D+01 0.124832 0.287436 Vib (V=0) 22 0.129353D+01 0.111777 0.257376 Vib (V=0) 23 0.124080D+01 0.093701 0.215756 Vib (V=0) 24 0.122681D+01 0.088776 0.204415 Vib (V=0) 25 0.120555D+01 0.081184 0.186934 Vib (V=0) 26 0.119023D+01 0.075633 0.174151 Vib (V=0) 27 0.117434D+01 0.069794 0.160707 Vib (V=0) 28 0.116354D+01 0.065781 0.151467 Vib (V=0) 29 0.113825D+01 0.056236 0.129488 Vib (V=0) 30 0.113310D+01 0.054268 0.124956 Vib (V=0) 31 0.112770D+01 0.052194 0.120181 Vib (V=0) 32 0.112237D+01 0.050137 0.115445 Vib (V=0) 33 0.110803D+01 0.044553 0.102586 Vib (V=0) 34 0.108131D+01 0.033950 0.078172 Vib (V=0) 35 0.108008D+01 0.033456 0.077036 Vib (V=0) 36 0.107465D+01 0.031267 0.071994 Vib (V=0) 37 0.107167D+01 0.030063 0.069222 Vib (V=0) 38 0.106710D+01 0.028203 0.064940 Vib (V=0) 39 0.106566D+01 0.027618 0.063592 Vib (V=0) 40 0.106306D+01 0.026558 0.061152 Vib (V=0) 41 0.105934D+01 0.025034 0.057643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277689D+08 7.443559 17.139427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002527 0.000024609 -0.000004800 2 9 -0.000011695 0.000002762 -0.000009526 3 9 -0.000039778 -0.000031653 -0.000029588 4 8 0.000006553 0.000051482 -0.000018362 5 1 -0.000009878 -0.000013106 0.000004636 6 7 -0.000004712 0.000024528 -0.000014981 7 7 -0.000005649 -0.000026006 0.000008822 8 7 0.000015100 -0.000004696 -0.000002642 9 7 -0.000004414 0.000011359 0.000001161 10 7 -0.000003410 -0.000010928 -0.000011444 11 6 0.000009558 -0.000003187 -0.000024468 12 6 -0.000010503 0.000018533 0.000033143 13 6 -0.000002513 0.000011482 -0.000002302 14 6 0.000023643 -0.000044663 0.000066311 15 6 -0.000035806 0.000030403 -0.000040867 16 6 -0.000003943 -0.000017811 0.000001523 17 6 0.000011790 0.000035464 0.000014727 18 6 0.000014675 -0.000046699 0.000011300 19 6 -0.000029330 0.000027506 -0.000028171 20 6 0.000080143 0.000008827 0.000071289 21 6 0.000002995 0.000002311 -0.000031812 22 6 -0.000006078 -0.000033348 0.000010777 23 6 0.000008601 0.000007554 0.000000284 24 6 -0.000010273 -0.000013872 0.000008992 25 6 0.000004631 0.000010021 -0.000005576 26 6 -0.000004286 0.000015043 0.000004527 27 6 0.000002597 0.000010677 -0.000018200 28 6 -0.000003508 -0.000008409 -0.000009635 29 6 -0.000000447 -0.000016949 0.000010644 30 6 0.000006201 -0.000017244 -0.000003269 31 6 0.000009614 0.000020273 0.000025768 32 1 0.000002243 0.000002962 -0.000011605 33 1 0.000000188 -0.000010350 0.000000732 34 1 0.000001026 -0.000003843 -0.000001748 35 1 -0.000008170 0.000007057 -0.000007209 36 1 0.000003647 0.000001268 0.000001230 37 1 -0.000001118 -0.000008804 0.000004071 38 1 0.000002711 -0.000014160 -0.000004451 39 1 -0.000000922 -0.000006284 0.000010579 40 1 -0.000001405 0.000008642 0.000004893 41 1 0.000002431 0.000003294 -0.000006834 42 1 -0.000005101 0.000001170 -0.000007229 43 1 -0.000007933 -0.000005214 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080143 RMS 0.000019425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058813 RMS 0.000009218 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 --- 0.00078 0.00198 0.00252 0.00516 0.00541 Eigenvalues --- 0.00760 0.00896 0.01277 0.01480 0.01499 Eigenvalues --- 0.01531 0.01594 0.01724 0.01808 0.01827 Eigenvalues --- 0.01907 0.02085 0.02260 0.02292 0.02309 Eigenvalues --- 0.02407 0.02466 0.02628 0.02629 0.02701 Eigenvalues --- 0.02773 0.02897 0.03122 0.03202 0.03430 Eigenvalues --- 0.03661 0.04181 0.04246 0.04513 0.05087 Eigenvalues --- 0.05614 0.05796 0.06298 0.06481 0.07006 Eigenvalues --- 0.07230 0.08131 0.08316 0.09634 0.10720 Eigenvalues --- 0.10860 0.10995 0.11285 0.11485 0.11643 Eigenvalues --- 0.11677 0.11885 0.11935 0.12649 0.12758 Eigenvalues --- 0.13043 0.14973 0.15513 0.15786 0.15931 Eigenvalues --- 0.17358 0.17501 0.17581 0.17745 0.19263 Eigenvalues --- 0.19327 0.19427 0.19590 0.19978 0.20947 Eigenvalues --- 0.21510 0.22213 0.22873 0.23209 0.23972 Eigenvalues --- 0.25425 0.26260 0.26465 0.27052 0.28019 Eigenvalues --- 0.28832 0.29518 0.30540 0.32907 0.32972 Eigenvalues --- 0.33972 0.34302 0.34500 0.34812 0.35657 Eigenvalues --- 0.35729 0.36004 0.36247 0.36274 0.36294 Eigenvalues --- 0.36390 0.36631 0.36800 0.36911 0.37310 Eigenvalues --- 0.37449 0.37603 0.37821 0.39717 0.41276 Eigenvalues --- 0.41582 0.41614 0.42095 0.42958 0.44407 Eigenvalues --- 0.45320 0.45334 0.46115 0.47347 0.47932 Eigenvalues --- 0.49895 0.50779 0.50908 0.51924 0.52313 Eigenvalues --- 0.53895 0.59969 1.22073 Angle between quadratic step and forces= 81.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269506 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38017 -0.00002 0.00000 -0.00015 -0.00015 3.38002 R2 3.20772 0.00000 0.00000 0.00003 0.00003 3.20775 R3 2.57189 0.00001 0.00000 0.00004 0.00004 2.57193 R4 2.61115 -0.00006 0.00000 -0.00026 -0.00026 2.61088 R5 1.82359 0.00001 0.00000 0.00002 0.00002 1.82361 R6 2.68623 -0.00004 0.00000 -0.00018 -0.00018 2.68605 R7 2.57733 -0.00001 0.00000 -0.00004 -0.00004 2.57729 R8 2.49491 0.00003 0.00000 0.00005 0.00005 2.49497 R9 2.57384 0.00000 0.00000 -0.00002 -0.00002 2.57382 R10 2.49490 0.00001 0.00000 0.00003 0.00003 2.49493 R11 2.55547 -0.00002 0.00000 -0.00004 -0.00004 2.55543 R12 2.73847 0.00001 0.00000 0.00003 0.00003 2.73850 R13 2.53785 0.00001 0.00000 -0.00002 -0.00002 2.53783 R14 2.53579 0.00001 0.00000 0.00007 0.00007 2.53585 R15 2.18414 -0.00001 0.00000 -0.00001 -0.00001 2.18412 R16 2.03945 0.00001 0.00000 0.00003 0.00003 2.03948 R17 2.03733 0.00001 0.00000 0.00002 0.00002 2.03735 R18 2.94656 -0.00000 0.00000 0.00000 0.00000 2.94657 R19 2.05259 -0.00000 0.00000 -0.00001 -0.00001 2.05257 R20 2.06199 -0.00000 0.00000 0.00000 0.00000 2.06199 R21 2.97641 0.00003 0.00000 0.00031 0.00031 2.97671 R22 2.80195 -0.00001 0.00000 -0.00011 -0.00011 2.80183 R23 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R24 2.63902 -0.00001 0.00000 -0.00003 -0.00003 2.63899 R25 2.61924 0.00000 0.00000 -0.00001 -0.00001 2.61922 R26 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04343 R27 2.63626 -0.00003 0.00000 -0.00008 -0.00008 2.63618 R28 2.60657 0.00000 0.00000 -0.00001 -0.00001 2.60655 R29 2.05308 0.00001 0.00000 0.00004 0.00004 2.05311 R30 2.57443 0.00004 0.00000 0.00013 0.00013 2.57456 R31 2.61318 0.00002 0.00000 0.00009 0.00009 2.61327 R32 2.04683 0.00000 0.00000 -0.00000 -0.00000 2.04683 R33 2.65061 -0.00000 0.00000 -0.00003 -0.00003 2.65058 R34 2.03906 0.00001 0.00000 0.00002 0.00002 2.03908 R35 2.78837 -0.00001 0.00000 0.00000 0.00000 2.78838 R36 2.65153 -0.00000 0.00000 0.00002 0.00002 2.65155 R37 2.65225 -0.00001 0.00000 -0.00002 -0.00002 2.65223 R38 2.62101 -0.00000 0.00000 -0.00002 -0.00002 2.62099 R39 2.04590 0.00001 0.00000 0.00003 0.00003 2.04593 R40 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R41 2.04562 0.00001 0.00000 0.00003 0.00003 2.04565 R42 2.65111 -0.00001 0.00000 -0.00003 -0.00003 2.65108 R43 2.70239 0.00002 0.00000 0.00004 0.00004 2.70242 R44 2.62009 0.00001 0.00000 0.00003 0.00003 2.62012 R45 2.04590 0.00001 0.00000 0.00003 0.00003 2.04593 R46 2.04415 0.00001 0.00000 0.00001 0.00001 2.04416 A1 1.55082 0.00001 0.00000 0.00002 0.00002 1.55085 A2 1.91773 0.00002 0.00000 0.00014 0.00014 1.91787 A3 1.79487 0.00001 0.00000 0.00004 0.00004 1.79491 A4 1.79139 0.00002 0.00000 0.00005 0.00005 1.79144 A5 1.90807 -0.00001 0.00000 -0.00001 -0.00001 1.90806 A6 2.11362 0.00001 0.00000 0.00001 0.00001 2.11363 A7 2.26140 -0.00000 0.00000 -0.00000 -0.00000 2.26140 A8 1.96916 -0.00000 0.00000 0.00001 0.00001 1.96917 A9 2.00481 -0.00002 0.00000 -0.00006 -0.00006 2.00475 A10 2.15355 0.00001 0.00000 0.00002 0.00002 2.15357 A11 2.12481 0.00001 0.00000 0.00004 0.00004 2.12485 A12 1.92563 -0.00000 0.00000 -0.00002 -0.00002 1.92561 A13 2.21252 -0.00000 0.00000 -0.00005 -0.00005 2.21246 A14 2.14504 0.00001 0.00000 0.00007 0.00007 2.14511 A15 1.97282 0.00001 0.00000 0.00004 0.00004 1.97285 A16 1.87732 -0.00000 0.00000 -0.00002 -0.00002 1.87730 A17 1.90143 -0.00000 0.00000 -0.00002 -0.00002 1.90141 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.87763 -0.00001 0.00000 -0.00008 -0.00008 1.87755 A20 1.90936 0.00001 0.00000 0.00009 0.00009 1.90945 A21 1.82934 -0.00000 0.00000 -0.00001 -0.00001 1.82933 A22 1.95133 -0.00000 0.00000 -0.00009 -0.00009 1.95123 A23 1.94849 0.00000 0.00000 0.00017 0.00017 1.94865 A24 1.94558 -0.00001 0.00000 -0.00013 -0.00013 1.94545 A25 1.93474 0.00001 0.00000 0.00015 0.00015 1.93488 A26 1.85645 -0.00000 0.00000 -0.00008 -0.00008 1.85637 A27 2.09733 0.00001 0.00000 -0.00008 -0.00008 2.09725 A28 2.13071 -0.00003 0.00000 -0.00012 -0.00012 2.13059 A29 2.05423 0.00002 0.00000 0.00020 0.00020 2.05443 A30 2.07972 -0.00002 0.00000 -0.00012 -0.00012 2.07960 A31 2.14076 0.00001 0.00000 -0.00000 -0.00000 2.14076 A32 2.06108 0.00001 0.00000 0.00012 0.00012 2.06120 A33 2.06040 0.00001 0.00000 0.00006 0.00006 2.06046 A34 2.08644 -0.00002 0.00000 -0.00008 -0.00008 2.08636 A35 2.13503 0.00001 0.00000 0.00002 0.00002 2.13506 A36 2.05049 0.00002 0.00000 0.00008 0.00008 2.05057 A37 2.08105 -0.00001 0.00000 -0.00003 -0.00003 2.08102 A38 2.14981 -0.00001 0.00000 -0.00005 -0.00005 2.14976 A39 2.11130 -0.00001 0.00000 -0.00002 -0.00002 2.11128 A40 2.05780 0.00000 0.00000 0.00009 0.00009 2.05788 A41 2.09230 0.00001 0.00000 0.00006 0.00006 2.09236 A42 2.13203 -0.00001 0.00000 -0.00015 -0.00015 2.13188 A43 2.24281 0.00000 0.00000 0.00001 0.00001 2.24282 A44 2.03797 -0.00000 0.00000 0.00002 0.00002 2.03799 A45 2.00236 -0.00000 0.00000 -0.00003 -0.00003 2.00233 A46 1.95754 0.00000 0.00000 0.00002 0.00002 1.95755 A47 2.19585 -0.00000 0.00000 -0.00002 -0.00002 2.19583 A48 2.12887 0.00000 0.00000 -0.00000 -0.00000 2.12887 A49 1.95165 -0.00000 0.00000 -0.00001 -0.00001 1.95164 A50 2.09790 0.00000 0.00000 -0.00007 -0.00007 2.09783 A51 2.23358 0.00000 0.00000 0.00008 0.00008 2.23366 A52 1.99552 -0.00000 0.00000 -0.00004 -0.00004 1.99548 A53 2.10108 -0.00001 0.00000 -0.00007 -0.00007 2.10101 A54 2.18650 0.00001 0.00000 0.00011 0.00011 2.18662 A55 2.12097 0.00000 0.00000 0.00005 0.00005 2.12102 A56 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A57 2.07508 -0.00000 0.00000 -0.00005 -0.00005 2.07503 A58 2.10834 0.00000 0.00000 0.00003 0.00003 2.10837 A59 2.10680 -0.00000 0.00000 0.00002 0.00002 2.10682 A60 2.06800 0.00000 0.00000 -0.00004 -0.00004 2.06796 A61 2.09169 0.00000 0.00000 0.00002 0.00002 2.09170 A62 2.09903 0.00000 0.00000 0.00001 0.00001 2.09904 A63 2.09247 -0.00000 0.00000 -0.00003 -0.00003 2.09244 A64 2.09121 -0.00001 0.00000 -0.00004 -0.00004 2.09118 A65 2.09464 0.00001 0.00000 0.00002 0.00002 2.09466 A66 2.09734 -0.00000 0.00000 0.00001 0.00001 2.09735 A67 2.09289 0.00000 0.00000 0.00002 0.00002 2.09291 A68 2.09172 -0.00000 0.00000 -0.00003 -0.00003 2.09169 A69 2.09857 0.00000 0.00000 0.00000 0.00000 2.09858 A70 2.10715 -0.00000 0.00000 0.00002 0.00002 2.10717 A71 2.08083 -0.00000 0.00000 -0.00002 -0.00002 2.08082 A72 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A73 3.14062 -0.00001 0.00000 -0.00011 -0.00011 3.14050 A74 3.14168 -0.00001 0.00000 -0.00022 -0.00022 3.14146 D1 -0.00623 -0.00000 0.00000 -0.00002 -0.00002 -0.00625 D2 3.08953 -0.00000 0.00000 -0.00013 -0.00013 3.08940 D3 -0.00120 0.00000 0.00000 0.00011 0.00011 -0.00110 D4 3.12985 0.00000 0.00000 0.00042 0.00042 3.13027 D5 -2.81367 0.00000 0.00000 -0.00116 -0.00116 -2.81484 D6 -0.70348 -0.00001 0.00000 -0.00137 -0.00137 -0.70485 D7 1.37392 -0.00001 0.00000 -0.00143 -0.00143 1.37250 D8 0.00312 -0.00000 0.00000 -0.00004 -0.00004 0.00308 D9 3.13756 -0.00000 0.00000 -0.00002 -0.00002 3.13755 D10 -0.00336 0.00000 0.00000 0.00001 0.00001 -0.00335 D11 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D12 -0.00066 -0.00000 0.00000 -0.00004 -0.00004 -0.00070 D13 -3.12911 0.00000 0.00000 0.00015 0.00015 -3.12896 D14 -0.00155 0.00000 0.00000 0.00005 0.00005 -0.00150 D15 -3.13612 0.00000 0.00000 0.00003 0.00003 -3.13610 D16 0.00268 -0.00000 0.00000 0.00002 0.00002 0.00270 D17 -3.13904 0.00000 0.00000 0.00003 0.00003 -3.13901 D18 3.12967 -0.00000 0.00000 -0.00019 -0.00019 3.12948 D19 -0.01204 -0.00000 0.00000 -0.00019 -0.00019 -0.01223 D20 1.76595 0.00000 0.00000 0.00012 0.00012 1.76607 D21 -0.36300 0.00000 0.00000 0.00011 0.00011 -0.36288 D22 -2.43098 -0.00000 0.00000 0.00003 0.00003 -2.43095 D23 -1.35955 0.00000 0.00000 0.00035 0.00035 -1.35920 D24 2.79469 0.00000 0.00000 0.00035 0.00035 2.79503 D25 0.72671 -0.00000 0.00000 0.00026 0.00026 0.72697 D26 0.01231 0.00000 0.00000 -0.00008 -0.00008 0.01223 D27 -3.08547 0.00000 0.00000 0.00003 0.00003 -3.08544 D28 -0.01354 0.00000 0.00000 0.00016 0.00016 -0.01338 D29 3.14103 -0.00000 0.00000 -0.00016 -0.00016 3.14087 D30 1.13418 -0.00001 0.00000 -0.00050 -0.00050 1.13369 D31 -0.97980 -0.00000 0.00000 -0.00031 -0.00031 -0.98011 D32 -3.04427 -0.00000 0.00000 -0.00022 -0.00022 -3.04450 D33 -3.04690 -0.00001 0.00000 -0.00050 -0.00050 -3.04740 D34 1.12230 -0.00000 0.00000 -0.00031 -0.00031 1.12199 D35 -0.94217 0.00000 0.00000 -0.00023 -0.00023 -0.94239 D36 -0.96572 -0.00001 0.00000 -0.00044 -0.00044 -0.96616 D37 -3.07971 0.00000 0.00000 -0.00025 -0.00025 -3.07996 D38 1.13901 0.00000 0.00000 -0.00016 -0.00016 1.13884 D39 -0.03918 0.00000 0.00000 0.00028 0.00028 -0.03890 D40 -3.13365 0.00000 0.00000 0.00038 0.00038 -3.13327 D41 2.00205 -0.00000 0.00000 0.00012 0.00012 2.00217 D42 -1.09243 -0.00000 0.00000 0.00023 0.00023 -1.09220 D43 -2.17028 0.00000 0.00000 0.00018 0.00018 -2.17010 D44 1.01843 0.00000 0.00000 0.00028 0.00028 1.01872 D45 0.09117 0.00000 0.00000 0.00015 0.00015 0.09132 D46 -3.03984 0.00000 0.00000 0.00022 0.00022 -3.03962 D47 -1.94131 -0.00000 0.00000 -0.00003 -0.00003 -1.94134 D48 1.21087 -0.00000 0.00000 0.00003 0.00003 1.21090 D49 2.22407 0.00000 0.00000 0.00008 0.00008 2.22416 D50 -0.90694 0.00000 0.00000 0.00015 0.00015 -0.90679 D51 -3.11551 0.00000 0.00000 0.00019 0.00019 -3.11532 D52 -0.03633 0.00000 0.00000 0.00014 0.00014 -0.03619 D53 -0.01900 0.00000 0.00000 0.00008 0.00008 -0.01892 D54 3.06017 -0.00000 0.00000 0.00003 0.00003 3.06020 D55 0.06731 -0.00000 0.00000 -0.00028 -0.00028 0.06703 D56 -3.12386 -0.00000 0.00000 -0.00025 -0.00025 -3.12411 D57 -3.02828 -0.00000 0.00000 -0.00018 -0.00018 -3.02845 D58 0.06374 -0.00000 0.00000 -0.00015 -0.00015 0.06360 D59 -3.14027 0.00000 0.00000 0.00003 0.00003 -3.14024 D60 -0.05405 0.00000 0.00000 0.00004 0.00004 -0.05401 D61 0.06089 0.00000 0.00000 0.00008 0.00008 0.06097 D62 -3.13608 0.00000 0.00000 0.00009 0.00009 -3.13599 D63 -3.11552 -0.00000 0.00000 -0.00009 -0.00009 -3.11561 D64 0.08909 -0.00000 0.00000 -0.00007 -0.00007 0.08902 D65 0.08225 -0.00000 0.00000 -0.00010 -0.00010 0.08215 D66 -2.99633 -0.00000 0.00000 -0.00008 -0.00008 -2.99641 D67 -0.03709 0.00000 0.00000 0.00004 0.00004 -0.03705 D68 3.03880 0.00000 0.00000 0.00002 0.00002 3.03882 D69 3.05559 0.00000 0.00000 0.00012 0.00012 3.05571 D70 -0.03548 -0.00000 0.00000 0.00009 0.00009 -0.03539 D71 0.06331 0.00000 0.00000 0.00051 0.00051 0.06382 D72 -3.12833 0.00000 0.00000 0.00039 0.00039 -3.12793 D73 -3.08868 0.00000 0.00000 0.00045 0.00045 -3.08823 D74 0.00286 0.00000 0.00000 0.00033 0.00033 0.00319 D75 0.00857 -0.00000 0.00000 -0.00018 -0.00018 0.00839 D76 3.13645 -0.00000 0.00000 0.00016 0.00016 3.13661 D77 -3.12147 -0.00000 0.00000 -0.00052 -0.00052 -3.12199 D78 0.00641 0.00000 0.00000 -0.00018 -0.00018 0.00623 D79 -3.02079 -0.00000 0.00000 -0.00485 -0.00485 -3.02564 D80 0.11956 -0.00000 0.00000 -0.00477 -0.00477 0.11479 D81 0.13529 -0.00000 0.00000 -0.00521 -0.00521 0.13008 D82 -3.00755 -0.00000 0.00000 -0.00512 -0.00512 -3.01267 D83 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 D84 0.01120 0.00000 0.00000 -0.00032 -0.00032 0.01088 D85 0.00308 0.00000 0.00000 -0.00007 -0.00007 0.00301 D86 -3.12916 -0.00000 0.00000 -0.00040 -0.00040 -3.12956 D87 3.13885 -0.00000 0.00000 0.00002 0.00002 3.13886 D88 -0.00070 -0.00000 0.00000 -0.00002 -0.00002 -0.00072 D89 -0.00396 0.00000 0.00000 0.00010 0.00010 -0.00386 D90 3.13968 -0.00000 0.00000 0.00006 0.00006 3.13974 D91 -0.00037 -0.00000 0.00000 0.00001 0.00001 -0.00036 D92 -3.13905 0.00000 0.00000 -0.00009 -0.00009 -3.13914 D93 3.13207 0.00000 0.00000 0.00033 0.00033 3.13241 D94 -0.00661 0.00000 0.00000 0.00023 0.00023 -0.00638 D95 -0.00153 0.00000 0.00000 0.00003 0.00003 -0.00150 D96 3.14110 0.00000 0.00000 -0.00001 -0.00001 3.14109 D97 3.13716 0.00000 0.00000 0.00013 0.00013 3.13730 D98 -0.00339 0.00000 0.00000 0.00009 0.00009 -0.00330 D99 0.00067 -0.00000 0.00000 -0.00001 -0.00001 0.00066 D100 -3.14119 -0.00000 0.00000 0.00002 0.00002 -3.14118 D101 3.14122 -0.00000 0.00000 0.00003 0.00003 3.14125 D102 -0.00064 -0.00000 0.00000 0.00006 0.00006 -0.00059 D103 0.00211 0.00000 0.00000 -0.00006 -0.00006 0.00205 D104 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D105 -3.13922 -0.00000 0.00000 -0.00008 -0.00008 -3.13930 D106 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00027 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.016692 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-1.040184D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7886 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6975 -DE/DX = 0.0 ! ! R3 R(2,17) 1.361 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3816 -DE/DX = -0.0001 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4214 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3203 -DE/DX = 0.0 ! ! R9 R(7,8) 1.362 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3523 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4492 -DE/DX = 0.0 ! ! R13 R(9,22) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3419 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1558 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5593 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0862 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0912 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5752 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4827 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.386 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0865 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3624 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3829 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0831 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4035 -DE/DX = 0.0 ! ! R38 R(26,27) 1.387 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0827 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0825 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4029 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3865 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0827 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8569 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.886 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8409 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6419 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.324 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.1022 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5685 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8252 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.8636 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3903 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7448 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3293 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7647 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.906 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0362 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5611 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9428 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2798 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5757 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4036 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8128 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7975 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6496 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.4661 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8606 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3621 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1635 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0737 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7099 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1525 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.6566 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.0978 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.0557 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5393 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.3297 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4893 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2335 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1719 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.9673 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9081 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8835 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1477 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.5042 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7682 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7251 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.1596 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8117 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9752 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8208 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1966 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9795 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3326 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3791 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2839 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5254 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5839 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8907 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8006 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7121 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4853 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8458 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2662 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8879 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8155 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0153 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1692 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9152 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8452 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2396 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7318 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.222 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0461 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9375 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9921 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3581 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0095 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0627 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3514 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.2782 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.3851 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.6383 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1764 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7682 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.192 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8153 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0404 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.2764 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0858 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.685 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1549 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.8521 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.3063 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.7007 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.1882 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.7916 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.2831 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.8766 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.1436 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.6521 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7008 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7827 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7667 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9585 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.9555 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.1563 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4367 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.603 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.2852 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.9952 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3569 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4687 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2508 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2288 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5233 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.716 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5785 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.3374 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3681 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.2325 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.1575 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2306 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3794 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.4348 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.9552 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.4949 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0738 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0843 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3368 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8403 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9983 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5176 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.6438 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9223 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0946 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4932 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6791 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5111 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.1007 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7068 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.6814 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1228 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1116 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.0792 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0277 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6568 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2174 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.9427 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.183 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4807 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7143 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8768 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3567 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.3564 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.5771 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.4531 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.6134 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8938 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6233 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1723 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3106 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8437 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0414 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.221 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8939 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0204 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8597 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4738 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3655 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0861 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9713 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7538 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1888 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0379 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9762 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9805 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0336 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1173 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9985 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8685 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402928D+01 0.102414D+02 0.341616D+02 x 0.298308D-01 0.758224D-01 0.252916D+00 y -0.333617D+01 -0.847969D+01 -0.282852D+02 z 0.225924D+01 0.574241D+01 0.191546D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.575956D+03 0.853478D+02 0.949623D+02 aniso 0.748448D+03 0.110909D+03 0.123402D+03 xx 0.262407D+03 0.388848D+02 0.432652D+02 yx -0.499694D+02 -0.740470D+01 -0.823884D+01 yy 0.472153D+03 0.699659D+02 0.778476D+02 zx -0.536895D+01 -0.795596D+00 -0.885220D+00 zy -0.206311D+03 -0.305722D+02 -0.340162D+02 zz 0.993307D+03 0.147193D+03 0.163774D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.90805472 17.73234326 -0.13627308 9 -0.71605368 10.15621150 -10.13255835 9 5.57756920 18.31171387 -10.82074752 8 5.06529013 14.14661919 -3.90411026 1 3.29196137 13.74995752 -3.75103164 7 10.01039707 9.02682338 -7.64948490 7 9.39334889 12.56077754 -9.97447621 7 9.03479986 13.05205055 -7.47352598 7 3.47953109 21.88140778 -2.77045376 7 -0.23521024 34.71346661 2.59832693 6 9.96940946 10.13329043 -9.97686600 6 9.41074788 10.91171519 -6.12889599 6 8.32782491 15.55290656 -6.61033178 6 5.45660220 15.79039436 -5.99233916 6 3.77323757 15.03193378 -8.32686477 6 2.21022036 12.89925916 -8.20291307 6 0.79009642 12.23414358 -10.30083258 6 0.76630616 13.68191100 -12.50384495 6 2.36761062 15.73582541 -12.61087817 6 3.85018398 16.36577674 -10.60268543 6 4.78742347 18.43752105 -5.36319731 6 4.06139752 19.42777353 -3.05647036 6 3.07702368 20.46140026 1.33038209 6 2.94900856 22.49290346 -0.36736343 6 2.26871237 25.11232515 0.30408199 6 1.97003365 25.86314474 2.82949103 6 1.32601309 28.33221930 3.42831007 6 0.96753011 30.10783377 1.49394894 6 1.26570827 29.37803039 -1.03723209 6 1.91166851 26.90586580 -1.61689326 6 0.30228105 32.65513120 2.10354978 1 10.38414301 9.13065518 -11.70373539 1 9.22856140 10.83219748 -4.10128350 1 2.14026412 11.67704846 -6.56677871 1 -0.57018289 13.22058899 -13.99250155 1 4.85033973 19.79330488 -6.89532558 1 2.70225658 20.47574993 3.33465904 1 2.25332974 24.53090173 4.35611843 1 1.10412265 28.89485087 5.38247296 1 0.98986155 30.74826132 -2.53124960 1 2.14269643 26.33878568 -3.56717215 1 8.85191913 16.88653140 -8.07998691 1 9.37376412 15.98681056 -4.88709698 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402928D+01 0.102414D+02 0.341616D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.402928D+01 0.102414D+02 0.341616D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.575956D+03 0.853478D+02 0.949623D+02 aniso 0.748448D+03 0.110909D+03 0.123402D+03 xx 0.262150D+03 0.388466D+02 0.432227D+02 yx -0.362977D+02 -0.537876D+01 -0.598468D+01 yy 0.637600D+03 0.944825D+02 0.105126D+03 zx 0.329256D+02 0.487907D+01 0.542869D+01 zy 0.318423D+03 0.471854D+02 0.525009D+02 zz 0.828118D+03 0.122714D+03 0.136538D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1043027438,5.3 29575184,7.7136652119\F,-0.3974939165,7.4517506766,1.4462793866\F,2.94 70855419,10.1863554487,4.7907537218\O,2.694449556,5.9188576425,5.02008 378\H,1.7558526305,5.7303986035,4.8986547358\N,5.2858807763,6.05096366 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